iterations/neb0_image04_iter5_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 20:52:36
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 1.65
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 0.344 0.347 0.537- 39 1.63 43 1.64 35 1.66 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 0.325 0.592 0.616- 39 1.62 99 1.64 51 1.65 94 1.66
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 0.839 0.539- 51 1.61 57 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 0.817 0.656 0.651- 92 1.62 97 1.64 82 1.65 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 0.855 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.68
30 0.544 0.216 0.650- 95 1.60 78 1.62 96 1.64 76 1.67
31 0.584 0.503 0.701- 92 1.59 95 1.61 100 1.62 94 2.03
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 0.301 0.187 0.552- 3 1.64 7 1.66
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 0.358 0.437 0.595- 10 1.62 7 1.63
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 0.197 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 0.378 0.688 0.563- 14 1.61 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 0.376 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 0.864 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 0.923 0.538 0.679- 29 1.66 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- 17 1.64 21 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 0.514- 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 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.151 0.662- 30 1.62 3 1.65
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 0.586- 28 1.65 24 1.65
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 1.72
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 0.692 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.670 0.577 0.653- 31 1.59 24 1.62
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.409 0.601 0.678- 10 1.66 31 2.03
95 0.569 0.340 0.694- 30 1.60 31 1.61
96 0.541 0.268 0.583- 110 0.98 30 1.64
97 0.829 0.778 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.167 0.645 0.627- 114 0.97 10 1.64
100 0.667 0.502 0.761- 115 0.96 31 1.62
101 0.410 0.659 0.785- 116 1.14
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 0.612 0.661- 99 0.97
115 0.761 0.525 0.771- 100 0.96
116 0.499 0.607 0.808- 101 1.14
117 0.350 0.696 0.738-
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
0.303388530 0.088374300 0.608895540
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343743530 0.346909590 0.536562670
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.324970200 0.592227780 0.616343010
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344142840 0.839436990 0.539018630
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813835920 0.121161360 0.616628800
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836868860 0.352860740 0.535956080
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.817006500 0.656250890 0.650946210
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839674820 0.855397550 0.544705960
0.965039990 0.386712930 0.650927080
0.543852530 0.216037950 0.649788250
0.583844050 0.503298200 0.701319030
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.301272120 0.186829220 0.552311590
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357574760 0.437290280 0.594689240
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196700500 0.406766710 0.513547410
0.265553040 0.071117070 0.356231120
0.151811080 0.070696380 0.637525040
0.012226590 0.145558030 0.336063180
0.896993170 0.229665410 0.658266460
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.377529900 0.688110290 0.562814350
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375601110 0.944380140 0.591481520
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185180030 0.864340490 0.519525790
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.923092960 0.538271350 0.678696970
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784068170 0.200387680 0.556066340
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.921423050 0.427858950 0.585985410
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704336500 0.435614300 0.514495050
0.757023620 0.098367930 0.359767150
0.667844390 0.098095330 0.650874250
0.506479600 0.186823210 0.337860890
0.394221150 0.151007150 0.662249430
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.835141910 0.717755080 0.585644550
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886457750 0.977868060 0.593593700
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691706840 0.906571820 0.519195300
0.774439330 0.622893030 0.359716800
0.670358580 0.577176420 0.652923580
0.518404930 0.682313640 0.334156250
0.408815190 0.600823750 0.677880670
0.569227630 0.339549060 0.693666010
0.541277200 0.267641830 0.582955220
0.828570180 0.778466180 0.698521410
0.120766100 0.366357110 0.673492000
0.166757760 0.645290500 0.626867610
0.667434060 0.502167520 0.761064740
0.409939740 0.658802020 0.784741420
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
0.614619520 0.227027500 0.559640110
0.081869200 0.013856180 0.619227500
0.767536160 0.856800090 0.694592920
0.148759910 0.269891280 0.675145670
0.121390250 0.612185270 0.661271360
0.760916570 0.524612980 0.770890230
0.498646090 0.606693140 0.808292570
0.350233600 0.695687770 0.738214130
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
0.30338853 0.08837430 0.60889554
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34374353 0.34690959 0.53656267
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.32497020 0.59222778 0.61634301
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34414284 0.83943699 0.53901863
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81383592 0.12116136 0.61662880
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83686886 0.35286074 0.53595608
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81700650 0.65625089 0.65094621
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83967482 0.85539755 0.54470596
0.96503999 0.38671293 0.65092708
0.54385253 0.21603795 0.64978825
0.58384405 0.50329820 0.70131903
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30127212 0.18682922 0.55231159
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35757476 0.43729028 0.59468924
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19670050 0.40676671 0.51354741
0.26555304 0.07111707 0.35623112
0.15181108 0.07069638 0.63752504
0.01222659 0.14555803 0.33606318
0.89699317 0.22966541 0.65826646
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37752990 0.68811029 0.56281435
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37560111 0.94438014 0.59148152
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18518003 0.86434049 0.51952579
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92309296 0.53827135 0.67869697
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78406817 0.20038768 0.55606634
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92142305 0.42785895 0.58598541
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70433650 0.43561430 0.51449505
0.75702362 0.09836793 0.35976715
0.66784439 0.09809533 0.65087425
0.50647960 0.18682321 0.33786089
0.39422115 0.15100715 0.66224943
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83514191 0.71775508 0.58564455
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88645775 0.97786806 0.59359370
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69170684 0.90657182 0.51919530
0.77443933 0.62289303 0.35971680
0.67035858 0.57717642 0.65292358
0.51840493 0.68231364 0.33415625
0.40881519 0.60082375 0.67788067
0.56922763 0.33954906 0.69366601
0.54127720 0.26764183 0.58295522
0.82857018 0.77846618 0.69852141
0.12076610 0.36635711 0.67349200
0.16675776 0.64529050 0.62686761
0.66743406 0.50216752 0.76106474
0.40993974 0.65880202 0.78474142
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
0.61461952 0.22702750 0.55964011
0.08186920 0.01385618 0.61922750
0.76753616 0.85680009 0.69459292
0.14875991 0.26989128 0.67514567
0.12139025 0.61218527 0.66127136
0.76091657 0.52461298 0.77089023
0.49864609 0.60669314 0.80829257
0.35023360 0.69568777 0.73821413
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.95631492 0.86114746 14.26500986
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34954695 3.38039806 12.57041853
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.16661362 5.77085700 14.43948681
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35343796 8.17974265 12.62795598
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.93027763 1.18063506 14.44618221
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15471797 3.43838797 12.55620754
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.96117278 6.39471867 15.25015951
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18206014 8.33526745 12.76119692
9.40365848 3.76825454 15.24971133
5.29947309 2.10514292 15.22303119
5.68916325 4.90429872 16.43027781
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.93569194 1.82052371 12.93937919
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48432289 4.26109642 13.93218921
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91671262 3.96366499 12.03122439
2.58763380 0.69298749 8.34566869
1.47929574 0.68888815 14.93573263
0.11913981 1.41836402 7.87318064
8.74058849 2.23793325 15.42165598
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.67877216 6.70516686 13.18543449
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65997741 9.20234229 13.85703978
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80445347 8.42241032 12.17128396
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
8.99491319 5.24508828 15.90029543
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64021115 1.95264168 13.02734427
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97864105 4.16919452 13.72827867
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86328024 4.24476514 12.05342539
7.37668040 0.95852859 8.42850966
6.50768945 0.95587229 15.24847365
4.93529930 1.82046514 7.91529682
3.84141704 1.47146199 15.51496773
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.13789002 6.99403518 13.72029311
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63792798 9.52865929 13.90652325
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74021280 8.83392592 12.16354135
7.54638465 6.06966901 8.42733008
6.53218852 5.62419173 15.29648470
5.05150353 6.64868245 7.82850569
3.98362603 5.85461888 15.88117141
5.54673618 3.30867470 16.25098531
5.27437825 2.60798764 13.65728835
8.07385298 7.58562357 16.36473607
1.17678352 3.56990091 15.77835506
1.62494098 6.28791712 14.68605377
6.50369106 4.89328101 17.82998119
3.99458401 6.41957770 18.38467087
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
5.98904928 2.21222861 13.11106941
0.79775968 0.13501905 14.50706372
7.47911795 8.34893425 16.27270066
1.44956417 2.62990700 15.81709671
1.18286544 5.96532917 15.49205382
7.41461455 5.11199675 18.06016962
4.85896707 5.91181210 18.93641968
3.41278827 6.77900425 17.29464441
--------------------------------------------------------------------------------------------------------
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 426157. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12091. 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 1356 (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) : 0.4225063E+04 (-0.2385067E+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 = 45945.86272356
-Hartree energ DENC = -76069.42677314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.85838391
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02724405
eigenvalues EBANDS = -1923.31849658
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.06299820 eV
energy without entropy = 4225.03575415 energy(sigma->0) = 4225.05391685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4651382E+04 (-0.4555494E+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 = 45945.86272356
-Hartree energ DENC = -76069.42677314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.85838391
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01220959
eigenvalues EBANDS = -6574.68498958
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.31852926 eV
energy without entropy = -426.33073884 energy(sigma->0) = -426.32259912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128877E+03 (-0.5105484E+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 = 45945.86272356
-Hartree energ DENC = -76069.42677314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.85838391
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02288400
eigenvalues EBANDS = -7087.58333200
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.20619726 eV
energy without entropy = -939.22908127 energy(sigma->0) = -939.21382526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1232874E+02 (-0.1228181E+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 = 45945.86272356
-Hartree energ DENC = -76069.42677314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.85838391
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02257374
eigenvalues EBANDS = -7099.91176542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.53494095 eV
energy without entropy = -951.55751469 energy(sigma->0) = -951.54246553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4006575E+00 (-0.4001157E+00)
number of electron 559.9999817 magnetization
augmentation part 51.8708521 magnetization
Broyden mixing:
rms(total) = 0.81292E+01 rms(broyden)= 0.81236E+01
rms(prec ) = 0.84427E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45945.86272356
-Hartree energ DENC = -76069.42677314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.85838391
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02242772
eigenvalues EBANDS = -7100.31227694
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.93559849 eV
energy without entropy = -951.95802621 energy(sigma->0) = -951.94307440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1085498E+03 (-0.4736928E+02)
number of electron 559.9999850 magnetization
augmentation part 42.1673781 magnetization
Broyden mixing:
rms(total) = 0.37635E+01 rms(broyden)= 0.37612E+01
rms(prec ) = 0.37965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1299
1.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45945.86272356
-Hartree energ DENC = -77379.05108836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.76360364
PAW double counting = 45873.84341178 -45477.22487972
entropy T*S EENTRO = 0.02056408
eigenvalues EBANDS = -5742.31734972
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.38584376 eV
energy without entropy = -843.40640783 energy(sigma->0) = -843.39269845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5121542E+00 (-0.1445548E+01)
number of electron 559.9999851 magnetization
augmentation part 41.5217656 magnetization
Broyden mixing:
rms(total) = 0.14633E+01 rms(broyden)= 0.14630E+01
rms(prec ) = 0.14916E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
1.2759 1.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45945.86272356
-Hartree energ DENC = -77584.11888743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.44236301
PAW double counting = 65370.58655548 -64973.57617473
entropy T*S EENTRO = 0.02343060
eigenvalues EBANDS = -5547.81087103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.87368955 eV
energy without entropy = -842.89712015 energy(sigma->0) = -842.88149975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3430579E+00 (-0.9661563E-01)
number of electron 559.9999851 magnetization
augmentation part 41.7170797 magnetization
Broyden mixing:
rms(total) = 0.59544E+00 rms(broyden)= 0.59542E+00
rms(prec ) = 0.61291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5587
1.0854 1.0854 2.5052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45945.86272356
-Hartree energ DENC = -77684.81672705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.42130857
PAW double counting = 75453.52950042 -75056.61129822
entropy T*S EENTRO = 0.02473115
eigenvalues EBANDS = -5450.65804111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.53063169 eV
energy without entropy = -842.55536285 energy(sigma->0) = -842.53887541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.4381660E-01 (-0.4170071E-01)
number of electron 559.9999851 magnetization
augmentation part 41.6492336 magnetization
Broyden mixing:
rms(total) = 0.88136E-01 rms(broyden)= 0.88084E-01
rms(prec ) = 0.99173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
2.5142 1.0365 1.0365 1.4184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45945.86272356
-Hartree energ DENC = -77810.71614759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.17257966
PAW double counting = 83294.40143287 -82898.03165025
entropy T*S EENTRO = 0.02572485
eigenvalues EBANDS = -5329.91864918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.48681510 eV
energy without entropy = -842.51253994 energy(sigma->0) = -842.49539004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4150722E-02 (-0.7168402E-02)
number of electron 559.9999851 magnetization
augmentation part 41.6078530 magnetization
Broyden mixing:
rms(total) = 0.58449E-01 rms(broyden)= 0.58418E-01
rms(prec ) = 0.67481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3926
2.5500 1.6924 1.0291 1.0291 0.6621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45945.86272356
-Hartree energ DENC = -77835.09342185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.71376012
PAW double counting = 82817.35624515 -82420.95131481
entropy T*S EENTRO = 0.02580575
eigenvalues EBANDS = -5306.12193472
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.49096582 eV
energy without entropy = -842.51677157 energy(sigma->0) = -842.49956773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.1562828E-02 (-0.7338336E-03)
number of electron 559.9999851 magnetization
augmentation part 41.6194038 magnetization
Broyden mixing:
rms(total) = 0.32857E-01 rms(broyden)= 0.32854E-01
rms(prec ) = 0.42531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
2.5022 2.2693 1.0221 1.0221 1.0186 1.0186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45945.86272356
-Hartree energ DENC = -77847.40848786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.84092131
PAW double counting = 82618.89259612 -82222.40732524
entropy T*S EENTRO = 0.02579747
eigenvalues EBANDS = -5294.01279934
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.48940299 eV
energy without entropy = -842.51520047 energy(sigma->0) = -842.49800215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.4517373E-03 (-0.7446024E-03)
number of electron 559.9999851 magnetization
augmentation part 41.6202392 magnetization
Broyden mixing:
rms(total) = 0.12016E-01 rms(broyden)= 0.12003E-01
rms(prec ) = 0.21760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
2.9398 2.5166 1.1436 1.1436 0.8889 0.9411 0.9411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45945.86272356
-Hartree energ DENC = -77865.48984007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.98224983
PAW double counting = 82317.42606820 -81920.87478302
entropy T*S EENTRO = 0.02576045
eigenvalues EBANDS = -5276.13830120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.48895125 eV
energy without entropy = -842.51471171 energy(sigma->0) = -842.49753807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1898965E-02 (-0.4332042E-03)
number of electron 559.9999851 magnetization
augmentation part 41.6248361 magnetization
Broyden mixing:
rms(total) = 0.13278E-01 rms(broyden)= 0.13272E-01
rms(prec ) = 0.17928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5089
3.1203 2.5406 1.1808 1.1808 1.1479 1.1479 0.8765 0.8765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45945.86272356
-Hartree energ DENC = -77879.20180324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.05986936
PAW double counting = 82227.36488222 -81830.76774301
entropy T*S EENTRO = 0.02574829
eigenvalues EBANDS = -5262.55169838
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.49085022 eV
energy without entropy = -842.51659851 energy(sigma->0) = -842.49943298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3598808E-02 (-0.2960111E-03)
number of electron 559.9999851 magnetization
augmentation part 41.6242449 magnetization
Broyden mixing:
rms(total) = 0.91634E-02 rms(broyden)= 0.91542E-02
rms(prec ) = 0.12291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5607
3.3690 2.4970 2.0595 1.0860 1.0860 1.0237 1.0237 1.0189 0.8825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45945.86272356
-Hartree energ DENC = -77887.80543044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.09007379
PAW double counting = 82276.15260222 -81879.55516856
entropy T*S EENTRO = 0.02575322
eigenvalues EBANDS = -5253.98217380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.49444903 eV
energy without entropy = -842.52020225 energy(sigma->0) = -842.50303343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4170393E-02 (-0.9240868E-04)
number of electron 559.9999851 magnetization
augmentation part 41.6225205 magnetization
Broyden mixing:
rms(total) = 0.33218E-02 rms(broyden)= 0.33160E-02
rms(prec ) = 0.55969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6902
4.7071 2.7096 2.4509 1.0926 1.0926 1.0746 1.0746 0.8928 0.8928 0.9142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45945.86272356
-Hartree energ DENC = -77895.98285156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.11846986
PAW double counting = 82357.67109371 -81961.08137916
entropy T*S EENTRO = 0.02576289
eigenvalues EBANDS = -5245.82960971
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.49861942 eV
energy without entropy = -842.52438231 energy(sigma->0) = -842.50720705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2553582E-02 (-0.4955945E-04)
number of electron 559.9999851 magnetization
augmentation part 41.6214710 magnetization
Broyden mixing:
rms(total) = 0.33594E-02 rms(broyden)= 0.33572E-02
rms(prec ) = 0.41679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7204
5.3743 2.8382 2.4604 1.0407 1.0407 1.2798 1.0186 1.0186 1.1094 0.9268
0.8173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45945.86272356
-Hartree energ DENC = -77901.17875381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.12906369
PAW double counting = 82373.74698669 -81977.16005361
entropy T*S EENTRO = 0.02576098
eigenvalues EBANDS = -5240.64407149
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.50117300 eV
energy without entropy = -842.52693398 energy(sigma->0) = -842.50976000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1273414E-02 (-0.1648520E-04)
number of electron 559.9999851 magnetization
augmentation part 41.6211648 magnetization
Broyden mixing:
rms(total) = 0.23257E-02 rms(broyden)= 0.23243E-02
rms(prec ) = 0.28026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7159
5.7426 2.7869 2.4288 1.6119 1.0473 1.0473 1.0991 1.0991 1.0505 1.0505
0.8132 0.8132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45945.86272356
-Hartree energ DENC = -77902.65581003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.12609188
PAW double counting = 82369.25432232 -81972.66967428
entropy T*S EENTRO = 0.02575906
eigenvalues EBANDS = -5239.16302992
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.50244641 eV
energy without entropy = -842.52820548 energy(sigma->0) = -842.51103277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.7056477E-03 (-0.3525098E-05)
number of electron 559.9999851 magnetization
augmentation part 41.6215960 magnetization
Broyden mixing:
rms(total) = 0.13748E-02 rms(broyden)= 0.13744E-02
rms(prec ) = 0.17451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8200
6.6161 3.0634 2.5364 2.2122 0.9871 0.9871 1.1812 1.1812 1.1979 1.0015
1.0015 0.8704 0.8234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45945.86272356
-Hartree energ DENC = -77903.27683457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.12281577
PAW double counting = 82356.53062066 -81959.94489249
entropy T*S EENTRO = 0.02575538
eigenvalues EBANDS = -5238.54051136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.50315206 eV
energy without entropy = -842.52890745 energy(sigma->0) = -842.51173719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.5499530E-03 (-0.2939545E-05)
number of electron 559.9999851 magnetization
augmentation part 41.6218717 magnetization
Broyden mixing:
rms(total) = 0.71030E-03 rms(broyden)= 0.70984E-03
rms(prec ) = 0.89027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8608
7.2537 3.4284 2.6330 2.4412 1.0188 1.0188 1.1847 1.1847 1.0230 1.0230
1.1457 1.0596 0.8185 0.8185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45945.86272356
-Hartree energ DENC = -77903.83772303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.12014780
PAW double counting = 82354.81458391 -81958.22943480
entropy T*S EENTRO = 0.02575469
eigenvalues EBANDS = -5237.97692513
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.50370202 eV
energy without entropy = -842.52945670 energy(sigma->0) = -842.51228691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.1520088E-03 (-0.2475119E-05)
number of electron 559.9999851 magnetization
augmentation part 41.6217961 magnetization
Broyden mixing:
rms(total) = 0.48880E-03 rms(broyden)= 0.48787E-03
rms(prec ) = 0.57001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8362
7.4871 3.6580 2.7387 2.4668 1.2765 1.2765 1.0034 1.0034 1.2225 1.0764
0.9770 0.9770 0.8768 0.7998 0.7027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45945.86272356
-Hartree energ DENC = -77904.03917994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.12164479
PAW double counting = 82352.62344888 -81956.03829968
entropy T*S EENTRO = 0.02575401
eigenvalues EBANDS = -5237.77711663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.50385402 eV
energy without entropy = -842.52960803 energy(sigma->0) = -842.51243869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.4852471E-04 (-0.6276868E-06)
number of electron 559.9999851 magnetization
augmentation part 41.6217774 magnetization
Broyden mixing:
rms(total) = 0.54367E-03 rms(broyden)= 0.54359E-03
rms(prec ) = 0.58525E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8402
7.5478 3.7986 2.8514 2.4470 1.7681 0.9973 0.9973 1.2334 1.2334 0.9583
0.9583 1.0583 1.0583 0.8085 0.8641 0.8641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45945.86272356
-Hartree energ DENC = -77904.07949159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.12255000
PAW double counting = 82352.68205511 -81956.09627323
entropy T*S EENTRO = 0.02575399
eigenvalues EBANDS = -5237.73839138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.50390255 eV
energy without entropy = -842.52965654 energy(sigma->0) = -842.51248721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2135086E-04 (-0.2198692E-06)
number of electron 559.9999851 magnetization
augmentation part 41.6217812 magnetization
Broyden mixing:
rms(total) = 0.32765E-03 rms(broyden)= 0.32761E-03
rms(prec ) = 0.35452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9026
7.8477 4.5693 2.9410 2.4819 2.3112 1.0167 1.0167 1.1502 1.1502 1.1166
1.1166 1.0637 1.0637 0.9370 0.9370 0.8123 0.8123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45945.86272356
-Hartree energ DENC = -77904.09331579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.12307839
PAW double counting = 82354.12518466 -81957.53883350
entropy T*S EENTRO = 0.02575427
eigenvalues EBANDS = -5237.72568648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.50392390 eV
energy without entropy = -842.52967817 energy(sigma->0) = -842.51250866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.8414951E-05 (-0.2407668E-06)
number of electron 559.9999851 magnetization
augmentation part 41.6217812 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45945.86272356
-Hartree energ DENC = -77904.11265246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.12323165
PAW double counting = 82354.71006112 -81958.12347397
entropy T*S EENTRO = 0.02575440
eigenvalues EBANDS = -5237.70674761
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.50393232 eV
energy without entropy = -842.52968671 energy(sigma->0) = -842.51251711
--------------------------------------------------------------------------------------------------------
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 -90.2541 2 -90.2702 3 -90.1779 4 -89.9637 5 -90.0053
6 -90.2119 7 -90.2773 8 -90.1424 9 -90.2150 10 -89.7483
11 -89.9365 12 -90.3566 13 -90.1993 14 -90.1672 15 -90.4071
16 -90.2514 17 -91.1437 18 -89.9792 19 -90.3353 20 -90.1834
21 -90.4164 22 -90.1975 23 -90.1472 24 -90.7085 25 -89.9578
26 -90.5121 27 -90.1779 28 -91.1953 29 -90.7590 30 -90.6032
31 -91.1344 32 -75.4593 33 -76.2420 34 -76.1319 35 -75.9469
36 -76.4748 37 -76.0619 38 -76.1257 39 -75.7061 40 -76.0623
41 -76.1695 42 -76.0697 43 -75.6603 44 -76.1532 45 -76.2593
46 -76.1563 47 -76.7017 48 -75.4884 49 -75.9348 50 -76.0848
51 -75.9568 52 -76.4441 53 -76.1605 54 -76.1401 55 -76.1372
56 -76.0499 57 -76.2324 58 -76.0496 59 -76.2622 60 -76.0835
61 -76.0419 62 -76.5116 63 -75.4895 64 -76.4483 65 -76.1154
66 -76.8872 67 -76.5282 68 -76.3751 69 -76.0980 70 -76.5575
71 -76.0724 72 -76.3108 73 -76.0568 74 -76.5038 75 -76.2323
76 -76.7278 77 -76.2518 78 -76.3236 79 -75.5176 80 -76.0576
81 -76.0736 82 -76.5602 83 -76.5130 84 -76.1883 85 -76.1396
86 -76.9112 87 -76.0490 88 -76.4836 89 -76.0390 90 -76.4334
91 -76.1434 92 -76.5462 93 -76.1541 94 -75.3497 95 -76.8232
96 -76.4669 97 -76.3227 98 -76.3062 99 -75.8505 100 -76.4749
101 -74.0070 102 -38.9477 103 -40.6890 104 -38.9848 105 -40.6448
106 -38.9619 107 -40.7378 108 -38.9933 109 -40.7206 110 -40.4243
111 -40.2767 112 -40.5652 113 -40.1795 114 -39.9777 115 -40.8708
116 -38.0001 117 -37.7349
E-fermi : -0.5900 XC(G=0): -6.1603 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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254 -3.1513 2.00000
255 -3.1255 2.00000
256 -3.1076 2.00000
257 -3.0925 2.00000
258 -3.0756 2.00000
259 -3.0594 2.00000
260 -3.0342 2.00000
261 -3.0208 2.00000
262 -2.9911 2.00000
263 -2.9839 2.00000
264 -2.9605 2.00000
265 -2.9495 2.00000
266 -2.8578 2.00000
267 -2.8295 2.00000
268 -2.8192 2.00000
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270 -2.7283 2.00000
271 -2.6800 2.00000
272 -2.6368 2.00000
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275 -2.5095 2.00000
276 -2.4396 2.00000
277 -2.4358 2.00000
278 -2.3754 2.00000
279 -0.8271 2.07041
280 -0.7330 1.93002
281 2.3352 -0.00000
282 3.0687 -0.00000
283 3.1368 -0.00000
284 3.3289 -0.00000
285 3.7190 -0.00000
286 4.3636 -0.00000
287 4.4233 -0.00000
288 4.4479 -0.00000
289 4.5255 -0.00000
290 4.5994 -0.00000
291 4.6951 -0.00000
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293 4.9771 0.00000
294 5.1438 0.00000
295 5.2151 0.00000
296 5.2479 0.00000
297 5.3224 0.00000
298 5.3496 0.00000
299 5.4075 0.00000
300 5.4521 0.00000
301 5.4744 0.00000
302 5.5309 0.00000
303 5.7112 0.00000
304 5.7623 0.00000
305 5.7872 0.00000
306 5.8481 0.00000
307 5.9228 0.00000
308 5.9516 0.00000
309 6.0012 0.00000
310 6.0756 0.00000
311 6.1927 0.00000
312 6.2236 0.00000
313 6.2455 0.00000
314 6.2666 0.00000
315 6.3188 0.00000
316 6.3426 0.00000
317 6.3513 0.00000
318 6.3798 0.00000
319 6.4202 0.00000
320 6.4300 0.00000
321 6.4753 0.00000
322 6.5403 0.00000
323 6.5503 0.00000
324 6.5871 0.00000
325 6.6309 0.00000
326 6.6515 0.00000
327 6.6732 0.00000
328 6.6936 0.00000
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330 6.8007 0.00000
331 6.8111 0.00000
332 6.8256 0.00000
333 6.8759 0.00000
334 6.8840 0.00000
335 6.9193 0.00000
336 6.9387 0.00000
337 6.9447 0.00000
338 6.9734 0.00000
339 7.0413 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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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 26.798 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.798 37.400 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
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total augmentation occupancy for first ion, spin component: 1
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-7.079 3.882 -0.118 -0.007 -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 -0.007 0.060 6.441 0.021 -0.016 -2.148 -0.009
0.077 -0.043 -0.120 0.021 5.978 0.046 -0.009 -1.966
-0.081 0.047 -1.969 -0.016 0.046 0.668 0.005 -0.018
-0.006 0.004 -0.016 -2.148 -0.009 0.005 0.736 0.003
-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 57519.58707 57589.62963-69163.54239 0.25272 342.52673 -127.42772
Hartree 67535.07592 67282.79303-56913.66902 27.00285 399.97305 -93.32791
E(xc) -2609.10285 -2607.69122 -2609.17166 0.54109 -0.22005 -0.15975
Local ************************118169.76523 -11.74053 -764.70875 194.06342
n-local -799.04332 -790.34235 -776.41695 -9.13081 -5.56507 1.32392
augment 335.44522 331.11103 329.77619 0.51624 2.03279 1.33631
Kinetic 10526.84645 10462.51523 10436.28654 8.30724 31.96293 16.24371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.4125491 -25.3948717 -43.3748673 15.7488013 6.0016236 -7.9480118
in kB -19.0234176 -18.2904440 -31.2403854 11.3429424 4.3226192 -5.7244890
external PRESSURE = -22.8514156 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
-----------------------------------------------------------------------------------------------
0.461E+01 0.108E+02 0.738E+02 -.417E+01 -.100E+02 -.736E+02 -.443E+00 -.731E+00 -.677E-01 -.809E-04 -.135E-03 -.172E-03
0.226E+01 0.774E+01 0.231E+03 -.242E+01 -.753E+01 -.231E+03 0.857E-01 -.258E+00 -.336E+00 0.151E-04 -.362E-04 0.172E-03
0.417E+02 0.549E+02 -.459E+03 -.418E+02 -.561E+02 0.458E+03 -.396E-02 0.117E+01 0.366E+00 0.169E-04 -.177E-03 0.534E-03
0.235E+01 -.913E+01 0.508E+03 -.267E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.144E+01 -.703E-04 -.982E-05 0.870E-04
0.179E+02 -.269E+00 -.758E+02 -.150E+02 0.148E+01 0.765E+02 -.298E+01 -.725E+00 -.130E+01 -.138E-03 -.634E-04 -.259E-03
0.814E+01 0.282E+00 0.375E+03 -.796E+01 -.105E+00 -.376E+03 -.195E+00 -.159E+00 0.267E+00 -.411E-04 -.799E-04 0.401E-03
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0.201E+02 -.613E+02 -.453E+03 -.200E+02 0.604E+02 0.454E+03 0.447E+00 0.837E+00 -.464E+00 -.999E-04 0.275E-03 0.562E-03
0.315E+01 -.145E+02 0.509E+03 -.338E+01 0.171E+02 -.511E+03 0.231E+00 -.262E+01 0.159E+01 -.944E-04 0.277E-03 -.891E-04
0.108E+02 0.332E+01 -.102E+03 -.101E+02 -.364E+01 0.101E+03 -.373E+00 0.185E+00 0.614E+00 -.184E-03 0.702E-04 -.250E-03
0.661E+01 -.218E+01 0.374E+03 -.655E+01 0.218E+01 -.374E+03 -.740E-01 -.221E-01 0.350E+00 -.459E-04 0.956E-04 0.377E-03
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0.519E+02 -.256E+02 -.115E+03 -.622E+02 0.378E+02 0.127E+03 0.102E+02 -.121E+02 -.130E+02 -.287E-03 -.187E-03 -.299E-03
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0.167E+02 0.975E+02 0.708E+03 -.204E+02 -.120E+03 -.713E+03 0.370E+01 0.230E+02 0.430E+01 -.106E-03 -.140E-04 0.460E-03
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0.779E+02 0.873E+02 -.864E+03 -.808E+02 -.713E+02 0.895E+03 0.298E+01 -.160E+02 -.309E+02 0.633E-04 -.329E-03 0.792E-03
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0.898E+02 -.467E+02 0.892E+03 -.116E+03 0.423E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.251E-03 -.354E-03 0.358E-04
0.730E+02 -.451E+02 -.683E+02 -.884E+02 0.543E+02 0.776E+02 0.151E+02 -.899E+01 -.981E+01 -.164E-03 0.143E-03 -.421E-03
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0.994E+01 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.225E+01 0.232E+02 0.241E+01 -.118E-03 0.382E-03 0.424E-03
0.454E+02 0.292E+02 -.144E+03 -.568E+02 -.333E+02 0.127E+03 0.117E+02 0.422E+01 0.170E+02 0.214E-03 0.178E-03 -.225E-03
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0.569E+02 0.854E+01 -.404E+03 -.684E+02 -.642E+01 0.421E+03 0.115E+02 -.211E+01 -.171E+02 -.190E-03 0.185E-03 -.161E-03
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0.685E+02 -.479E+02 0.909E+03 -.899E+02 0.413E+02 -.934E+03 0.214E+02 0.665E+01 0.248E+02 0.370E-04 -.222E-03 -.168E-03
0.534E+02 -.178E+02 -.118E+03 -.665E+02 0.315E+02 0.132E+03 0.132E+02 -.138E+02 -.144E+02 0.345E-03 -.239E-03 -.414E-03
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0.576E-01 0.701E+02 0.696E+03 0.369E+00 -.869E+02 -.700E+03 -.367E+00 0.168E+02 0.361E+01 0.107E-03 -.121E-03 0.367E-03
0.795E+01 0.623E+02 -.127E+03 -.121E+02 -.782E+02 0.113E+03 0.526E+01 0.156E+02 0.124E+02 -.338E-03 -.246E-03 0.211E-04
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0.705E+02 -.469E+02 0.905E+03 -.927E+02 0.410E+02 -.929E+03 0.222E+02 0.589E+01 0.239E+02 -.460E-04 -.425E-03 0.302E-03
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-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.103E-04 0.974E-04 -.159E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.133E-04 -.104E-03 -.336E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.443E-04 -.638E-04 -.691E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.371E-04 -.684E-04 0.302E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.409E-04 0.111E-03 -.103E-03
-.317E+02 0.386E+02 -.267E+02 0.374E+02 -.416E+02 0.222E+02 -.561E+01 0.306E+01 0.454E+01 0.102E-03 -.108E-03 -.223E-04
0.457E+02 0.541E+02 -.958E+02 -.515E+02 -.587E+02 0.924E+02 0.579E+01 0.462E+01 0.338E+01 0.114E-05 -.316E-04 0.815E-04
0.479E+02 -.756E+02 -.146E+03 -.529E+02 0.822E+02 0.145E+03 0.499E+01 -.661E+01 0.530E+00 0.112E-04 -.750E-04 0.103E-03
-.259E+02 0.749E+02 -.162E+03 0.283E+02 -.827E+02 0.163E+03 -.245E+01 0.776E+01 -.440E+00 -.786E-05 0.263E-04 0.214E-03
0.274E+02 -.281E+01 -.201E+03 -.313E+02 0.213E+00 0.208E+03 0.392E+01 0.260E+01 -.678E+01 0.219E-04 0.572E-04 0.191E-03
-.884E+02 -.176E+02 -.164E+03 0.965E+02 0.198E+02 0.166E+03 -.801E+01 -.180E+01 -.228E+01 -.868E-04 -.188E-04 0.460E-04
-.333E+02 0.150E+02 -.144E+03 0.332E+02 -.147E+02 0.143E+03 -.310E+01 0.186E+01 -.241E+01 -.108E-03 0.265E-04 0.517E-04
0.418E+02 -.445E+02 -.111E+03 -.393E+02 0.428E+02 0.112E+03 0.145E+01 -.900E+00 0.191E+01 -.607E-04 0.690E-04 0.230E-03
-----------------------------------------------------------------------------------------------
-.976E+02 -.586E+02 0.866E+02 0.284E-12 -.469E-12 0.237E-11 0.977E+02 0.586E+02 -.866E+02 0.120E-03 -.776E-03 0.228E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.002350 0.077887 0.118259
3.62532 1.19678 7.19420 -0.076108 -0.051774 -0.039650
2.95631 0.86115 14.26501 -0.048797 -0.001376 0.027602
0.96230 3.86229 3.50492 -0.006300 -0.036549 0.009827
0.89405 3.71081 10.83523 -0.097976 0.482254 -0.594292
3.40850 3.60253 5.35461 -0.015025 0.016889 -0.047491
3.34955 3.38040 12.57042 -0.048171 -0.067354 -0.124589
1.23929 6.13935 8.94711 -0.101112 -0.213962 0.248856
3.68274 6.07182 7.18273 -0.024793 0.000310 0.068849
3.16661 5.77086 14.43949 0.589500 -0.098566 0.577050
1.08982 8.71998 3.43246 -0.001719 -0.010025 -0.009094
0.84398 8.52481 10.85858 0.341366 -0.131087 -0.049727
3.48793 8.48349 5.35145 -0.013634 -0.030775 -0.055372
3.35344 8.17974 12.62796 -0.021474 0.079420 -0.019078
6.07189 1.67656 9.05853 0.018372 -0.041717 -0.181404
8.45604 0.95268 7.21879 0.081275 -0.024822 -0.072970
7.93028 1.18064 14.44618 -0.004319 0.034688 0.053157
5.79779 3.58460 3.47826 0.035127 -0.021694 0.020648
5.83046 4.12716 10.79817 -0.314072 0.838892 -0.199177
8.23616 3.37556 5.37470 0.018965 0.053335 -0.052453
8.15472 3.43839 12.55621 0.024801 -0.026099 -0.037300
6.14379 6.60354 9.02142 -0.067016 -0.072547 0.138972
8.51838 5.88055 7.14556 0.059982 0.025733 0.053589
7.96117 6.39472 15.25016 0.382931 0.116635 0.001986
5.86898 8.46188 3.45629 0.036470 0.002301 0.034278
5.73321 9.00119 10.85066 0.293674 -0.669256 0.587747
8.33456 8.27454 5.30321 0.005231 0.003164 -0.078047
8.18206 8.33527 12.76120 0.044619 0.044032 -0.056731
9.40366 3.76825 15.24971 0.040863 -0.016104 -0.083090
5.29947 2.10514 15.22303 -0.135173 -0.572384 -0.370573
5.68916 4.90430 16.43028 -2.635185 1.338724 -0.048318
0.68013 0.15666 2.41968 -0.011005 -0.012783 0.007494
0.77674 0.28839 10.27115 -0.126987 0.017809 -0.089500
2.92021 2.35439 6.28671 0.004872 0.016130 0.018594
2.93569 1.82052 12.93938 0.018996 -0.008699 -0.052586
1.48725 2.62644 2.51923 0.007104 0.036037 -0.001452
1.50449 2.70336 9.72062 -0.029648 -0.168489 -0.096584
4.05737 4.77897 6.27447 0.022811 -0.080648 -0.024813
3.48432 4.26110 13.93219 -0.021560 0.012275 0.014018
4.51547 3.01862 4.31122 0.038957 -0.020567 -0.006564
4.35234 3.66185 11.25916 -0.469996 -0.698023 1.240401
2.15280 4.25210 4.55288 -0.047334 0.021506 0.001921
1.91671 3.96366 12.03122 0.004095 0.006458 -0.011353
2.58763 0.69299 8.34567 0.034716 -0.004070 -0.035219
1.47930 0.68889 14.93573 -0.000562 0.028704 0.014498
0.11914 1.41836 7.87318 -0.046294 0.026011 -0.045082
8.74059 2.23793 15.42166 -0.052676 0.048311 0.025253
0.47749 5.07869 2.56876 -0.006567 -0.011621 0.010979
0.67346 5.14452 10.10211 -0.275776 0.166994 -0.468175
2.98699 7.24018 6.28258 -0.014620 0.056312 -0.023450
3.67877 6.70517 13.18543 -0.022819 -0.177202 0.098009
1.59822 7.43957 2.49717 0.004343 -0.004549 0.008708
1.38621 7.59228 9.65365 -0.035771 0.118019 0.023596
4.09230 9.67716 6.28416 0.019836 -0.034689 0.006750
3.65998 9.20234 13.85704 0.022810 -0.014554 -0.030508
4.62673 7.89546 4.34654 0.020848 0.003533 0.013995
4.26854 8.48829 11.32903 0.281875 0.114653 -0.232258
2.25809 9.11915 4.50065 -0.025935 0.026522 0.014334
1.80445 8.42241 12.17128 0.019088 0.007449 0.014335
2.68258 5.63446 8.39551 0.067197 0.022172 -0.084311
0.26254 6.26723 7.65904 -0.018945 0.062196 -0.091759
8.99491 5.24509 15.90030 -0.030989 -0.076620 0.178594
5.41966 9.63397 2.44706 0.011102 -0.011514 0.000535
5.59094 0.79048 10.34187 0.088059 -0.041762 0.235622
7.94797 1.90773 6.00750 -0.028532 0.032561 0.023708
7.64021 1.95264 13.02734 0.023358 0.017827 -0.026680
6.32127 2.31611 2.53522 -0.015966 0.020788 -0.003389
6.40232 3.17232 9.60885 0.087227 -0.057925 0.178955
8.54868 4.34355 6.64167 -0.014671 -0.094823 -0.048687
8.97864 4.16919 13.72828 -0.023766 0.007956 -0.069933
9.48451 3.21744 4.35364 0.058953 -0.030212 -0.015669
9.20524 3.18990 11.41077 1.080305 -0.327645 -1.751861
6.96219 3.95791 4.55639 -0.050782 0.014570 -0.003217
6.86328 4.24477 12.05343 0.016087 0.016862 0.009174
7.37668 0.95853 8.42851 -0.084097 0.024305 0.066878
6.50769 0.95587 15.24847 0.062646 -0.037314 -0.000388
4.93530 1.82047 7.91530 0.067969 0.015087 0.072519
3.84142 1.47146 15.51497 -0.199933 -0.140334 -0.019716
5.38295 4.77343 2.47535 -0.006147 0.001553 -0.023028
5.71103 5.65066 10.26152 -0.175647 0.057796 -0.338382
8.03299 6.78748 5.88898 -0.034131 0.046383 -0.011936
8.13789 6.99404 13.72029 0.020417 0.056049 -0.134739
6.36138 7.17899 2.51733 0.012681 0.012578 0.000033
6.30128 8.10329 9.62575 -0.002336 0.114222 -0.064187
8.65088 9.21306 6.59520 0.008742 -0.033492 0.002764
8.63793 9.52866 13.90652 0.001224 -0.029383 -0.009238
9.58184 8.14126 4.28272 0.068353 -0.025025 0.000452
9.10970 8.08260 11.38462 -0.795863 0.335171 1.740820
7.06457 8.87128 4.48811 -0.064090 0.041427 -0.017926
6.74021 8.83393 12.16354 0.014438 -0.006811 0.006290
7.54638 6.06967 8.42733 -0.016252 -0.010123 -0.017860
6.53219 5.62419 15.29648 0.332856 0.472461 -1.295188
5.05150 6.64868 7.82851 0.001263 0.019634 -0.058468
3.98363 5.85462 15.88117 1.623863 -0.892399 0.629359
5.54674 3.30867 16.25099 -0.358338 -0.065176 -0.120153
5.27438 2.60799 13.65729 0.044002 0.058088 -0.164733
8.07385 7.58562 16.36474 -0.023514 0.024881 0.029631
1.17678 3.56990 15.77836 0.072842 -0.031644 0.019579
1.62494 6.28792 14.68605 0.261472 -0.032689 0.004569
6.50369 4.89328 17.82998 -0.717017 0.244193 1.044082
3.99458 6.41958 18.38467 0.049147 -0.051079 0.613290
0.98784 1.10046 2.51593 0.002905 -0.017012 -0.010483
1.92887 2.91052 1.70251 0.007305 -0.015488 -0.000088
0.91756 5.97300 2.56970 0.009817 0.009572 -0.007618
2.02938 7.68826 1.66312 0.000436 -0.014420 0.009057
5.75480 0.82636 2.53414 0.003040 -0.015879 -0.025047
6.69750 2.58163 1.68004 0.000681 -0.012054 0.007646
5.75744 5.69562 2.54052 0.013268 0.017009 -0.006771
6.75099 7.43171 1.66419 0.004690 -0.017593 0.010371
5.98905 2.21223 13.11107 0.028217 -0.011372 -0.027161
0.79776 0.13502 14.50706 0.004985 -0.007532 -0.004089
7.47912 8.34893 16.27270 0.002193 0.008121 0.030318
1.44956 2.62991 15.81710 0.022106 0.003226 0.003745
1.18287 5.96533 15.49205 0.012635 0.002338 0.060511
7.41461 5.11200 18.06017 0.071666 0.388876 -0.355159
4.85897 5.91181 18.93642 -3.197910 2.084899 -3.530560
3.41279 6.77900 17.29464 3.923327 -2.624481 3.143111
-----------------------------------------------------------------------------------
total drift: 0.068486 0.048378 0.040268
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -842.5039323150 eV
energy without entropy= -842.5296867130 energy(sigma->0) = -842.51251711
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.985 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.607 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 0.627 0.965 0.481 2.073
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.625 0.992 0.522 2.139
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 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.033 0.558 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.950 0.475 2.044
25 0.629 0.982 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.600 0.896 0.436 1.932
29 0.624 0.959 0.477 2.059
30 0.631 0.990 0.507 2.128
31 0.612 0.903 0.440 1.955
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 4.227
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 4.234
39 1.238 3.001 0.006 4.244
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 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
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 2.989 0.006 4.232
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 3.002 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.954 0.006 4.200
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 1.242 2.998 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 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.008 4.223
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 2.974 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 4.189
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 3.008 0.007 4.254
93 1.231 3.007 0.005 4.242
94 1.252 2.857 0.005 4.114
95 1.235 3.005 0.006 4.246
96 1.245 2.986 0.011 4.241
97 1.243 2.956 0.011 4.210
98 1.246 2.958 0.011 4.215
99 1.245 2.954 0.011 4.210
100 1.230 2.992 0.009 4.230
101 1.228 2.808 0.003 4.039
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.150 0.006 0.000 0.156
116 0.108 0.003 0.000 0.111
117 0.084 0.002 0.000 0.086
--------------------------------------------------
tot 108.01 239.12 16.08 363.21
total amount of memory used by VASP MPI-rank0 426157. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12091. 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): 963.967
User time (sec): 773.769
System time (sec): 190.198
Elapsed time (sec): 964.274
Maximum memory used (kb): 944188.
Average memory used (kb): N/A
Minor page faults: 307880
Major page faults: 0
Voluntary context switches: 21255