./iterations/neb0_image04_iter1_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 19:26:23
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 1.60 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 0.536- 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 0.324 0.592 0.616- 39 1.62 99 1.63 51 1.64 94 1.64
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 88 1.63 59 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- 51 1.62 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 0.816 0.656 0.651- 92 1.62 97 1.64 82 1.66 62 1.67
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 1.71
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.68
30 0.544 0.217 0.650- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.592 0.500 0.705- 100 1.45 95 1.58 92 1.60 94 2.16
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 1.65
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 0.358 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 0.197 0.407 0.514- 5 1.60 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 0.229 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 1.62 10 1.64
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- 14 1.63 12 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 1.67
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 0.922 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 1.66
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 0.887 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 0.692 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 1.60 24 1.62
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.407 0.601 0.677- 10 1.64 31 2.16
95 0.570 0.342 0.694- 31 1.58 30 1.61
96 0.541 0.267 0.583- 110 0.98 30 1.65
97 0.829 0.778 0.698- 112 0.97 24 1.64
98 0.121 0.366 0.674- 113 0.98 29 1.62
99 0.167 0.645 0.627- 114 0.97 10 1.63
100 0.668 0.505 0.758- 115 0.88 31 1.45
101 0.424 0.651 0.789- 116 0.80
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 0.767 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.122 0.612 0.661- 99 0.97
115 0.751 0.523 0.770- 100 0.88
116 0.486 0.614 0.806- 101 0.80
117 0.343 0.701 0.737-
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
0.303325320 0.088403940 0.608947510
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343888790 0.346570860 0.536446830
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.323871200 0.592375790 0.615931240
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344177420 0.839584370 0.538956510
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813855370 0.121246640 0.616695320
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836917490 0.352837820 0.536006030
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.816328650 0.655581860 0.651025360
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839749090 0.855340330 0.544755650
0.964615280 0.386725410 0.651078800
0.544357190 0.216909250 0.649970950
0.592496020 0.500445080 0.704767700
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.301103710 0.186928460 0.552314710
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357728790 0.437757910 0.594893760
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196917810 0.406783180 0.513569340
0.265553040 0.071117070 0.356231120
0.151940600 0.070553180 0.637512030
0.012226590 0.145558030 0.336063180
0.897127870 0.229484950 0.658210320
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.377678360 0.687922160 0.563032990
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375687570 0.944316690 0.591470610
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185410290 0.864203690 0.519548160
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.922804360 0.538342110 0.678517330
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784088500 0.200411180 0.556052790
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.921663900 0.427837390 0.586007650
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704410990 0.435554990 0.514476420
0.757023620 0.098367930 0.359767150
0.667786970 0.098087130 0.650808910
0.506479600 0.186823210 0.337860890
0.394153150 0.151065800 0.662171230
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.835438260 0.717717260 0.585654490
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886502470 0.977779530 0.593570450
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691777370 0.906524150 0.519180050
0.774439330 0.622893030 0.359716800
0.670061340 0.576814370 0.653478680
0.518404930 0.682313640 0.334156250
0.406840800 0.600784380 0.676769630
0.570128080 0.341938650 0.693787890
0.541156660 0.267250850 0.582870480
0.828514560 0.778398960 0.698477130
0.120868570 0.366389480 0.673520230
0.167151420 0.644970240 0.627053560
0.668218090 0.504664530 0.757965640
0.424023790 0.650979250 0.789293880
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
0.614530360 0.226936490 0.559583320
0.081847070 0.013748760 0.619249100
0.767491760 0.856705660 0.694554810
0.148780960 0.269973850 0.675204290
0.121720700 0.612109440 0.661374990
0.751475280 0.523005590 0.769878760
0.485736460 0.614339510 0.805980000
0.342929800 0.700728460 0.737382510
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
0.30332532 0.08840394 0.60894751
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34388879 0.34657086 0.53644683
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.32387120 0.59237579 0.61593124
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34417742 0.83958437 0.53895651
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81385537 0.12124664 0.61669532
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83691749 0.35283782 0.53600603
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81632865 0.65558186 0.65102536
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83974909 0.85534033 0.54475565
0.96461528 0.38672541 0.65107880
0.54435719 0.21690925 0.64997095
0.59249602 0.50044508 0.70476770
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30110371 0.18692846 0.55231471
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35772879 0.43775791 0.59489376
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19691781 0.40678318 0.51356934
0.26555304 0.07111707 0.35623112
0.15194060 0.07055318 0.63751203
0.01222659 0.14555803 0.33606318
0.89712787 0.22948495 0.65821032
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37767836 0.68792216 0.56303299
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37568757 0.94431669 0.59147061
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18541029 0.86420369 0.51954816
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92280436 0.53834211 0.67851733
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78408850 0.20041118 0.55605279
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92166390 0.42783739 0.58600765
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70441099 0.43555499 0.51447642
0.75702362 0.09836793 0.35976715
0.66778697 0.09808713 0.65080891
0.50647960 0.18682321 0.33786089
0.39415315 0.15106580 0.66217123
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83543826 0.71771726 0.58565449
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88650247 0.97777953 0.59357045
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69177737 0.90652415 0.51918005
0.77443933 0.62289303 0.35971680
0.67006134 0.57681437 0.65347868
0.51840493 0.68231364 0.33415625
0.40684080 0.60078438 0.67676963
0.57012808 0.34193865 0.69378789
0.54115666 0.26725085 0.58287048
0.82851456 0.77839896 0.69847713
0.12086857 0.36638948 0.67352023
0.16715142 0.64497024 0.62705356
0.66821809 0.50466453 0.75796564
0.42402379 0.65097925 0.78929388
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
0.61453036 0.22693649 0.55958332
0.08184707 0.01374876 0.61924910
0.76749176 0.85670566 0.69455481
0.14878096 0.26997385 0.67520429
0.12172070 0.61210944 0.66137499
0.75147528 0.52300559 0.76987876
0.48573646 0.61433951 0.80598000
0.34292980 0.70072846 0.73738251
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.95569898 0.86143628 14.26622740
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35096241 3.37709736 12.56770467
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.15590461 5.77229926 14.42983999
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35377492 8.18117877 12.62650065
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.93046716 1.18146606 14.44774061
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15519184 3.43816463 12.55737775
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.95456759 6.38819943 15.25201381
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18278385 8.33470988 12.76236105
9.39951997 3.76837615 15.25326578
5.30439065 2.11363314 15.22731143
5.77347082 4.87649700 16.51107215
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.93405090 1.82149073 12.93945229
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48582380 4.26565316 13.93698064
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91883015 3.96382548 12.03173816
2.58763380 0.69298749 8.34566869
1.48055783 0.68749276 14.93542783
0.11913981 1.41836402 7.87318064
8.74190105 2.23617479 15.42034075
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.68021880 6.70333366 13.19055672
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.66081990 9.20172401 13.85678418
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80669720 8.42107730 12.17180804
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
8.99210098 5.24577779 15.89608688
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64040925 1.95287067 13.02702683
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.98098797 4.16898444 13.72879970
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86400610 4.24418720 12.05298894
7.37668040 0.95852859 8.42850966
6.50712993 0.95579238 15.24694288
4.93529930 1.82046514 7.91529682
3.84075442 1.47203350 15.51313568
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.14077775 6.99366665 13.72052598
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63836375 9.52779663 13.90597856
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74090006 8.83346141 12.16318407
7.54638465 6.06966901 8.42733008
6.52929212 5.62066380 15.30948940
5.05150353 6.64868245 7.82850569
3.96438694 5.85423525 15.85514233
5.55551045 3.33195963 16.25384067
5.27320367 2.60417780 13.65530309
8.07331100 7.58496855 16.36369869
1.17778202 3.57021634 15.77901642
1.62877692 6.28479641 14.69041015
6.51133090 4.91761267 17.75737646
4.13182350 6.34335013 18.49132445
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
5.98818048 2.21134178 13.10973895
0.79754404 0.13397232 14.50756976
7.47868531 8.34801410 16.27180783
1.44976928 2.63071159 15.81847004
1.18608545 5.96459026 15.49448163
7.32261560 5.09633383 18.03647323
4.73317150 5.98632077 18.88224153
3.34161771 6.82812235 17.27516148
--------------------------------------------------------------------------------------------------------
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 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. 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 1354 (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) : 0.4236818E+04 (-0.2387067E+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 = 45976.43557387
-Hartree energ DENC = -76069.82229278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68631345
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03276483
eigenvalues EBANDS = -1942.57400642
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.81826935 eV
energy without entropy = 4236.78550453 energy(sigma->0) = 4236.80734774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4660234E+04 (-0.4562837E+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 = 45976.43557387
-Hartree energ DENC = -76069.82229278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68631345
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00946530
eigenvalues EBANDS = -6602.78502884
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.41605259 eV
energy without entropy = -423.42551790 energy(sigma->0) = -423.41920769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5149899E+03 (-0.5126384E+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 = 45976.43557387
-Hartree energ DENC = -76069.82229278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68631345
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03173779
eigenvalues EBANDS = -7117.79721393
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -938.40596519 eV
energy without entropy = -938.43770299 energy(sigma->0) = -938.41654446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231139E+02 (-0.1226503E+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 = 45976.43557387
-Hartree energ DENC = -76069.82229278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68631345
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03202504
eigenvalues EBANDS = -7130.10889364
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.71735766 eV
energy without entropy = -950.74938270 energy(sigma->0) = -950.72803267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4048784E+00 (-0.4043364E+00)
number of electron 559.9999793 magnetization
augmentation part 52.0308774 magnetization
Broyden mixing:
rms(total) = 0.82015E+01 rms(broyden)= 0.81959E+01
rms(prec ) = 0.85179E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45976.43557387
-Hartree energ DENC = -76069.82229278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68631345
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03194689
eigenvalues EBANDS = -7130.51369393
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.12223610 eV
energy without entropy = -951.15418299 energy(sigma->0) = -951.13288506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1107497E+03 (-0.4785906E+02)
number of electron 559.9999831 magnetization
augmentation part 42.2918538 magnetization
Broyden mixing:
rms(total) = 0.37972E+01 rms(broyden)= 0.37949E+01
rms(prec ) = 0.38305E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1305
1.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45976.43557387
-Hartree energ DENC = -77390.96841887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.26207807
PAW double counting = 46081.09729686 -45684.77877124
entropy T*S EENTRO = 0.02503563
eigenvalues EBANDS = -5759.16252462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.37255932 eV
energy without entropy = -840.39759495 energy(sigma->0) = -840.38090453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.5941736E+00 (-0.1490033E+01)
number of electron 559.9999834 magnetization
augmentation part 41.6330526 magnetization
Broyden mixing:
rms(total) = 0.14710E+01 rms(broyden)= 0.14708E+01
rms(prec ) = 0.14996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
1.2740 1.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45976.43557387
-Hartree energ DENC = -77600.39497604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.15366892
PAW double counting = 65881.60670688 -65484.99353881
entropy T*S EENTRO = 0.02577702
eigenvalues EBANDS = -5560.32876856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.77838573 eV
energy without entropy = -839.80416275 energy(sigma->0) = -839.78697807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3747022E+00 (-0.1002498E+00)
number of electron 559.9999833 magnetization
augmentation part 41.8243248 magnetization
Broyden mixing:
rms(total) = 0.60236E+00 rms(broyden)= 0.60234E+00
rms(prec ) = 0.62015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
1.0856 1.0856 2.5028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45976.43557387
-Hartree energ DENC = -77702.14027743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.13883425
PAW double counting = 76049.48054399 -75653.01132365
entropy T*S EENTRO = 0.02479520
eigenvalues EBANDS = -5462.04900077
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.40368355 eV
energy without entropy = -839.42847875 energy(sigma->0) = -839.41194861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.5794067E-01 (-0.4508967E-01)
number of electron 559.9999834 magnetization
augmentation part 41.7570319 magnetization
Broyden mixing:
rms(total) = 0.91824E-01 rms(broyden)= 0.91771E-01
rms(prec ) = 0.10354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4583
2.5150 1.2794 1.0194 1.0194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45976.43557387
-Hartree energ DENC = -77829.16491104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92792072
PAW double counting = 84026.20049126 -83630.30179205
entropy T*S EENTRO = 0.02515918
eigenvalues EBANDS = -5340.18535582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.34574287 eV
energy without entropy = -839.37090206 energy(sigma->0) = -839.35412927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2968381E-02 (-0.7384698E-02)
number of electron 559.9999833 magnetization
augmentation part 41.7234921 magnetization
Broyden mixing:
rms(total) = 0.63203E-01 rms(broyden)= 0.63171E-01
rms(prec ) = 0.72778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
2.5442 1.6407 1.0270 1.0270 0.6739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45976.43557387
-Hartree energ DENC = -77850.64324950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39671221
PAW double counting = 83630.12956803 -83234.19519985
entropy T*S EENTRO = 0.02483050
eigenvalues EBANDS = -5319.21411750
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.34871125 eV
energy without entropy = -839.37354175 energy(sigma->0) = -839.35698809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1941023E-02 (-0.9880499E-03)
number of electron 559.9999833 magnetization
augmentation part 41.7279323 magnetization
Broyden mixing:
rms(total) = 0.33211E-01 rms(broyden)= 0.33206E-01
rms(prec ) = 0.43550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
2.5390 2.2306 1.0377 1.0377 0.9277 0.9277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45976.43557387
-Hartree energ DENC = -77865.49260954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59190088
PAW double counting = 83381.78242894 -82985.76384123
entropy T*S EENTRO = 0.02493414
eigenvalues EBANDS = -5304.64232830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.34677023 eV
energy without entropy = -839.37170438 energy(sigma->0) = -839.35508161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.5721803E-03 (-0.7001409E-03)
number of electron 559.9999833 magnetization
augmentation part 41.7288100 magnetization
Broyden mixing:
rms(total) = 0.12524E-01 rms(broyden)= 0.12513E-01
rms(prec ) = 0.23087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5159
3.0109 2.5173 1.1636 1.1636 0.8724 0.9417 0.9417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45976.43557387
-Hartree energ DENC = -77883.11178471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73701293
PAW double counting = 83092.90866188 -82696.81667252
entropy T*S EENTRO = 0.02494396
eigenvalues EBANDS = -5287.24110445
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.34619805 eV
energy without entropy = -839.37114201 energy(sigma->0) = -839.35451270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2621342E-02 (-0.5613194E-03)
number of electron 559.9999833 magnetization
augmentation part 41.7328013 magnetization
Broyden mixing:
rms(total) = 0.12794E-01 rms(broyden)= 0.12785E-01
rms(prec ) = 0.17479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
2.9550 2.5526 1.1661 1.1661 1.1520 1.1520 0.8268 0.8268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45976.43557387
-Hartree energ DENC = -77899.42131865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83006351
PAW double counting = 82977.84291841 -82581.70075886
entropy T*S EENTRO = 0.02488201
eigenvalues EBANDS = -5271.07735067
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.34881939 eV
energy without entropy = -839.37370140 energy(sigma->0) = -839.35711340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3458573E-02 (-0.3124345E-03)
number of electron 559.9999833 magnetization
augmentation part 41.7307264 magnetization
Broyden mixing:
rms(total) = 0.91229E-02 rms(broyden)= 0.91137E-02
rms(prec ) = 0.12737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
3.1289 2.5550 1.4626 1.1275 1.1275 1.0844 0.8141 0.8141 0.6558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45976.43557387
-Hartree energ DENC = -77905.92523048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85132831
PAW double counting = 83038.19143160 -82642.06251303
entropy T*S EENTRO = 0.02492596
eigenvalues EBANDS = -5264.58496520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.35227797 eV
energy without entropy = -839.37720393 energy(sigma->0) = -839.36058662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.2627265E-02 (-0.4951393E-04)
number of electron 559.9999833 magnetization
augmentation part 41.7305841 magnetization
Broyden mixing:
rms(total) = 0.54494E-02 rms(broyden)= 0.54475E-02
rms(prec ) = 0.83382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6592
4.6119 2.7493 2.4647 1.0697 1.0697 1.0746 1.0746 0.8878 0.7949 0.7949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45976.43557387
-Hartree energ DENC = -77911.64232345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87195349
PAW double counting = 83063.59437569 -82667.46310768
entropy T*S EENTRO = 0.02489318
eigenvalues EBANDS = -5258.89344133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.35490523 eV
energy without entropy = -839.37979841 energy(sigma->0) = -839.36320296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4405186E-02 (-0.1091828E-03)
number of electron 559.9999833 magnetization
augmentation part 41.7296528 magnetization
Broyden mixing:
rms(total) = 0.34661E-02 rms(broyden)= 0.34617E-02
rms(prec ) = 0.43865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6778
5.3454 2.7398 2.4908 1.0337 1.0337 1.1421 1.1421 0.9743 0.9743 0.7897
0.7897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45976.43557387
-Hartree energ DENC = -77920.41184104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89348976
PAW double counting = 83125.77763951 -82729.65162789
entropy T*S EENTRO = 0.02488657
eigenvalues EBANDS = -5250.14460218
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.35931042 eV
energy without entropy = -839.38419699 energy(sigma->0) = -839.36760594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1265981E-02 (-0.2460060E-04)
number of electron 559.9999833 magnetization
augmentation part 41.7293479 magnetization
Broyden mixing:
rms(total) = 0.23607E-02 rms(broyden)= 0.23585E-02
rms(prec ) = 0.30199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6516
5.6695 2.7717 2.4592 1.5539 1.0743 1.0743 0.9816 0.9816 0.9468 0.9468
0.6797 0.6797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45976.43557387
-Hartree energ DENC = -77921.93009276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89478337
PAW double counting = 83116.57996626 -82720.45432457
entropy T*S EENTRO = 0.02489144
eigenvalues EBANDS = -5248.62854499
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.36057640 eV
energy without entropy = -839.38546783 energy(sigma->0) = -839.36887354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.8789161E-03 (-0.3722942E-05)
number of electron 559.9999833 magnetization
augmentation part 41.7293742 magnetization
Broyden mixing:
rms(total) = 0.15170E-02 rms(broyden)= 0.15165E-02
rms(prec ) = 0.19981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7486
6.3331 2.9984 2.5171 2.1124 1.1672 1.1672 0.9669 0.9669 1.0284 1.0284
0.8349 0.8053 0.8053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45976.43557387
-Hartree energ DENC = -77922.61538379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89118643
PAW double counting = 83106.83825602 -82710.71230336
entropy T*S EENTRO = 0.02489054
eigenvalues EBANDS = -5247.94084602
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.36145531 eV
energy without entropy = -839.38634586 energy(sigma->0) = -839.36975216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.7868305E-03 (-0.3970762E-05)
number of electron 559.9999833 magnetization
augmentation part 41.7297157 magnetization
Broyden mixing:
rms(total) = 0.80781E-03 rms(broyden)= 0.80705E-03
rms(prec ) = 0.10209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8262
7.1683 3.5296 2.5863 2.4727 1.3338 1.0405 1.0405 1.0604 1.0604 1.0309
0.8463 0.8463 0.7756 0.7756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45976.43557387
-Hartree energ DENC = -77923.31270917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88667112
PAW double counting = 83104.50986842 -82708.38369355
entropy T*S EENTRO = 0.02488354
eigenvalues EBANDS = -5247.24000736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.36224214 eV
energy without entropy = -839.38712568 energy(sigma->0) = -839.37053666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.2174391E-03 (-0.2900145E-05)
number of electron 559.9999833 magnetization
augmentation part 41.7298805 magnetization
Broyden mixing:
rms(total) = 0.48019E-03 rms(broyden)= 0.47919E-03
rms(prec ) = 0.57354E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8173
7.4680 3.7621 2.6769 2.4689 1.4666 1.0759 1.0759 1.0173 1.0173 1.0033
1.0033 0.8479 0.8479 0.7641 0.7641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45976.43557387
-Hartree energ DENC = -77923.57122962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88659400
PAW double counting = 83102.05210668 -82705.92547449
entropy T*S EENTRO = 0.02488400
eigenvalues EBANDS = -5246.98208502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.36245958 eV
energy without entropy = -839.38734359 energy(sigma->0) = -839.37075425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.5054168E-04 (-0.8126910E-06)
number of electron 559.9999833 magnetization
augmentation part 41.7297457 magnetization
Broyden mixing:
rms(total) = 0.49509E-03 rms(broyden)= 0.49494E-03
rms(prec ) = 0.54190E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8113
7.5968 3.9335 2.7768 2.4649 1.7215 1.1881 1.1881 0.9613 0.9613 1.0350
1.0350 0.8555 0.8555 0.7915 0.8082 0.8082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45976.43557387
-Hartree energ DENC = -77923.64952937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88875593
PAW double counting = 83102.99003964 -82706.86322541
entropy T*S EENTRO = 0.02488319
eigenvalues EBANDS = -5246.90617896
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.36251013 eV
energy without entropy = -839.38739331 energy(sigma->0) = -839.37080452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2092832E-04 (-0.1882788E-06)
number of electron 559.9999833 magnetization
augmentation part 41.7297512 magnetization
Broyden mixing:
rms(total) = 0.37216E-03 rms(broyden)= 0.37213E-03
rms(prec ) = 0.40330E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8613
7.9093 4.4617 2.8598 2.4577 2.1446 1.0482 1.0482 1.0445 1.0445 1.1031
1.1031 1.1123 0.9747 0.8886 0.8886 0.7768 0.7768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45976.43557387
-Hartree energ DENC = -77923.66962689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88923491
PAW double counting = 83103.46317399 -82707.33594050
entropy T*S EENTRO = 0.02488279
eigenvalues EBANDS = -5246.88700022
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.36253105 eV
energy without entropy = -839.38741385 energy(sigma->0) = -839.37082532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1140561E-04 (-0.1754920E-06)
number of electron 559.9999833 magnetization
augmentation part 41.7297190 magnetization
Broyden mixing:
rms(total) = 0.16602E-03 rms(broyden)= 0.16592E-03
rms(prec ) = 0.18321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8377
7.8093 4.6498 2.8930 2.4706 2.2151 1.5821 1.0251 1.0251 1.1087 1.1087
1.0659 1.0659 1.0096 0.8761 0.8761 0.7759 0.7759 0.7457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45976.43557387
-Hartree energ DENC = -77923.70089712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88999949
PAW double counting = 83104.16794653 -82708.04059038
entropy T*S EENTRO = 0.02488300
eigenvalues EBANDS = -5246.85662884
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.36254246 eV
energy without entropy = -839.38742546 energy(sigma->0) = -839.37083679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2781671E-05 (-0.6827803E-07)
number of electron 559.9999833 magnetization
augmentation part 41.7297190 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45976.43557387
-Hartree energ DENC = -77923.71231041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89019376
PAW double counting = 83104.03363096 -82707.90631479
entropy T*S EENTRO = 0.02488290
eigenvalues EBANDS = -5246.84537252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.36254524 eV
energy without entropy = -839.38742814 energy(sigma->0) = -839.37083954
--------------------------------------------------------------------------------------------------------
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 -90.2483 2 -90.2622 3 -90.1877 4 -89.9538 5 -90.0003
6 -90.2023 7 -90.2560 8 -90.1345 9 -90.2058 10 -89.5123
11 -89.9265 12 -90.3543 13 -90.1895 14 -90.1412 15 -90.3999
16 -90.2432 17 -91.1874 18 -89.9679 19 -90.3295 20 -90.1739
21 -90.4194 22 -90.1881 23 -90.1381 24 -90.6951 25 -89.9462
26 -90.5041 27 -90.1682 28 -91.1828 29 -90.8075 30 -90.7397
31 -90.9921 32 -75.4503 33 -76.2384 34 -76.1231 35 -75.9463
36 -76.4651 37 -76.0564 38 -76.1162 39 -75.5901 40 -76.0518
41 -76.1691 42 -76.0598 43 -75.6417 44 -76.1464 45 -76.2874
46 -76.1491 47 -76.7866 48 -75.4781 49 -75.9274 50 -76.0753
51 -75.8749 52 -76.4327 53 -76.1533 54 -76.1311 55 -76.1175
56 -76.0390 57 -76.2274 58 -76.0396 59 -76.2559 60 -76.0748
61 -76.0333 62 -76.5886 63 -75.4780 64 -76.4428 65 -76.1064
66 -76.9023 67 -76.5180 68 -76.3672 69 -76.0888 70 -76.5671
71 -76.0628 72 -76.3055 73 -76.0464 74 -76.4955 75 -76.2245
76 -76.7955 77 -76.2441 78 -76.3535 79 -75.5042 80 -76.0480
81 -76.0640 82 -76.5337 83 -76.4995 84 -76.1786 85 -76.1307
86 -76.9216 87 -76.0391 88 -76.4737 89 -76.0285 90 -76.4187
91 -76.1342 92 -76.4631 93 -76.1449 94 -75.1501 95 -76.9653
96 -76.4868 97 -76.3273 98 -76.3105 99 -75.7898 100 -77.4679
101 -73.8067 102 -38.9386 103 -40.6790 104 -38.9741 105 -40.6326
106 -38.9508 107 -40.7282 108 -38.9796 109 -40.7064 110 -40.4541
111 -40.2966 112 -40.5798 113 -40.1963 114 -39.9846 115 -43.1182
116 -42.6501 117 -38.1728
E-fermi : -0.5027 XC(G=0): -6.1537 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.8608 2.00000
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5 -21.6574 2.00000
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250 -3.2237 2.00000
251 -3.2126 2.00000
252 -3.1967 2.00000
253 -3.1810 2.00000
254 -3.1563 2.00000
255 -3.1195 2.00000
256 -3.1023 2.00000
257 -3.0697 2.00000
258 -3.0684 2.00000
259 -3.0501 2.00000
260 -3.0236 2.00000
261 -3.0134 2.00000
262 -2.9789 2.00000
263 -2.9748 2.00000
264 -2.9493 2.00000
265 -2.9390 2.00000
266 -2.8391 2.00000
267 -2.8098 2.00000
268 -2.7948 2.00000
269 -2.7794 2.00000
270 -2.7151 2.00000
271 -2.6681 2.00000
272 -2.6257 2.00000
273 -2.5655 2.00000
274 -2.4999 2.00000
275 -2.4427 2.00000
276 -2.4255 2.00000
277 -2.4039 2.00000
278 -2.1596 2.00000
279 -0.7129 2.05921
280 -0.6492 1.94128
281 2.0325 -0.00000
282 2.5309 -0.00000
283 3.1060 -0.00000
284 3.2526 -0.00000
285 3.6968 -0.00000
286 4.3216 -0.00000
287 4.4357 -0.00000
288 4.4428 -0.00000
289 4.4821 -0.00000
290 4.5795 -0.00000
291 4.6560 -0.00000
292 4.8790 0.00000
293 4.9819 0.00000
294 5.1541 0.00000
295 5.2161 0.00000
296 5.2558 0.00000
297 5.3238 0.00000
298 5.3651 0.00000
299 5.4227 0.00000
300 5.4381 0.00000
301 5.4907 0.00000
302 5.5522 0.00000
303 5.7031 0.00000
304 5.7606 0.00000
305 5.7944 0.00000
306 5.8661 0.00000
307 5.9229 0.00000
308 5.9388 0.00000
309 6.0415 0.00000
310 6.0907 0.00000
311 6.1902 0.00000
312 6.2304 0.00000
313 6.2394 0.00000
314 6.2624 0.00000
315 6.3045 0.00000
316 6.3544 0.00000
317 6.3856 0.00000
318 6.3866 0.00000
319 6.4283 0.00000
320 6.4521 0.00000
321 6.4663 0.00000
322 6.5693 0.00000
323 6.5825 0.00000
324 6.6156 0.00000
325 6.6580 0.00000
326 6.6699 0.00000
327 6.6927 0.00000
328 6.7233 0.00000
329 6.7666 0.00000
330 6.8013 0.00000
331 6.8345 0.00000
332 6.8724 0.00000
333 6.8772 0.00000
334 6.8977 0.00000
335 6.9416 0.00000
336 6.9567 0.00000
337 6.9794 0.00000
338 7.0022 0.00000
339 7.0552 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -22.3972 2.00000
3 -21.9129 2.00000
4 -21.7486 2.00000
5 -21.6575 2.00000
6 -21.6074 2.00000
7 -21.5452 2.00000
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333 6.9172 0.00000
334 6.9389 0.00000
335 6.9551 0.00000
336 7.0008 0.00000
337 7.0078 0.00000
338 7.0685 0.00000
339 7.0898 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
19.203 26.797 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.797 37.398 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.986 -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
-0.004 -0.005 7.986 -0.000 0.000 14.904 -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 14.904
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 -0.117 -0.007 -0.043 0.047 0.004 0.020
0.199 -0.117 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
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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 57503.44903 57556.58795-69083.78992 14.89163 350.54842 -112.49921
Hartree 67515.39891 67259.56429-56851.18424 36.15036 404.93281 -108.25252
E(xc) -2611.18550 -2609.68662 -2611.46344 0.54491 -0.22558 -0.29610
Local ************************118031.10294 -40.35365 -779.22024 206.00394
n-local -803.44132 -793.41024 -774.96916 -7.31678 -4.02097 2.78185
augment 335.72138 331.63913 329.98666 0.54872 1.90444 0.93830
Kinetic 10540.71285 10471.96611 10445.95738 6.15367 27.56153 18.50254
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3783915 -20.7461508 -30.7625881 10.6188580 1.4804055 7.1788035
in kB -5.3142248 -14.9422416 -22.1564968 7.6481436 1.0662497 5.1704732
external PRESSURE = -14.1376544 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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0.875E+02 -.151E+03 -.698E+03 -.101E+03 0.174E+03 0.672E+03 0.130E+02 -.230E+02 0.266E+02 -.125E-03 0.279E-03 0.822E-03
-.476E+02 0.117E+02 -.953E+03 0.266E+02 -.224E+02 0.977E+03 0.192E+02 0.101E+02 -.184E+02 -.144E-03 -.468E-05 0.638E-03
0.123E+03 -.116E+03 -.684E+03 -.165E+03 0.140E+03 0.673E+03 0.266E+02 -.144E+02 0.130E+01 -.417E-03 0.134E-03 0.106E-02
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.456E-04 -.136E-03 -.724E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.237E-04 -.130E-04 -.177E-03
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.369E-04 -.782E-04 -.204E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.234E-04 0.864E-04 -.202E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.306E-04 -.127E-03 -.435E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.613E-04 -.276E-04 -.140E-03
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.498E-04 -.899E-04 0.433E-05
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.534E-04 0.101E-03 -.165E-03
-.319E+02 0.385E+02 -.266E+02 0.376E+02 -.416E+02 0.220E+02 -.564E+01 0.306E+01 0.457E+01 0.631E-04 -.634E-04 -.153E-04
0.456E+02 0.541E+02 -.960E+02 -.514E+02 -.587E+02 0.926E+02 0.579E+01 0.461E+01 0.336E+01 0.195E-04 -.147E-04 0.668E-04
0.480E+02 -.759E+02 -.145E+03 -.530E+02 0.825E+02 0.145E+03 0.500E+01 -.661E+01 0.533E+00 0.846E-05 -.916E-04 0.942E-04
-.260E+02 0.750E+02 -.162E+03 0.284E+02 -.828E+02 0.163E+03 -.245E+01 0.777E+01 -.444E+00 0.205E-04 0.687E-04 0.163E-03
0.277E+02 -.294E+01 -.201E+03 -.316E+02 0.301E+00 0.208E+03 0.396E+01 0.261E+01 -.682E+01 0.322E-04 0.461E-04 0.126E-03
-.985E+02 -.181E+02 -.176E+03 0.115E+03 0.220E+02 0.182E+03 -.109E+02 -.230E+01 -.390E+01 -.124E-03 -.510E-05 0.324E-04
-.617E+02 0.321E+02 -.163E+03 0.853E+02 -.459E+02 0.177E+03 -.108E+02 0.651E+01 -.763E+01 -.263E-04 -.196E-04 0.111E-03
0.368E+02 -.413E+02 -.124E+03 -.338E+02 0.390E+02 0.126E+03 0.805E+00 -.571E+00 0.522E+00 -.426E-04 0.447E-04 0.164E-03
-----------------------------------------------------------------------------------------------
-.865E+02 -.614E+02 0.869E+02 -.540E-12 -.135E-12 0.291E-11 0.865E+02 0.615E+02 -.869E+02 -.466E-03 0.354E-03 0.191E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.002616 0.078875 0.113366
3.62532 1.19678 7.19420 -0.075580 -0.051892 -0.042615
2.95570 0.86144 14.26623 0.039300 -0.039066 -0.117082
0.96230 3.86229 3.50492 -0.005824 -0.035503 0.009468
0.89405 3.71081 10.83523 -0.056390 0.495591 -0.549166
3.40850 3.60253 5.35461 -0.014379 0.017486 -0.049393
3.35096 3.37710 12.56770 -0.036480 0.194844 0.200968
1.23929 6.13935 8.94711 -0.100218 -0.214470 0.247974
3.68274 6.07182 7.18273 -0.024408 0.000461 0.067746
3.15590 5.77230 14.42984 0.729763 -0.168016 0.625692
1.08982 8.71998 3.43246 -0.000793 -0.012371 -0.009492
0.84398 8.52481 10.85858 0.361589 -0.142274 -0.017879
3.48793 8.48349 5.35145 -0.012986 -0.031674 -0.057410
3.35377 8.18118 12.62650 0.058735 -0.153957 0.123573
6.07189 1.67656 9.05853 0.019875 -0.040208 -0.184374
8.45604 0.95268 7.21879 0.080031 -0.025583 -0.075067
7.93047 1.18147 14.44774 0.009904 -0.079838 -0.124266
5.79779 3.58460 3.47826 0.033731 -0.018243 0.017970
5.83046 4.12716 10.79817 -0.303498 0.847019 -0.197636
8.23616 3.37556 5.37470 0.018097 0.054150 -0.053709
8.15519 3.43816 12.55738 0.042423 0.008028 -0.083054
6.14379 6.60354 9.02142 -0.067033 -0.072392 0.140253
8.51838 5.88055 7.14556 0.058879 0.025890 0.053014
7.95457 6.38820 15.25201 0.396584 0.426625 -0.213924
5.86898 8.46188 3.45629 0.036318 0.000016 0.030845
5.73321 9.00119 10.85066 0.307889 -0.677501 0.594223
8.33456 8.27454 5.30321 0.004210 0.002906 -0.079659
8.18278 8.33471 12.76236 0.017488 0.010342 -0.087491
9.39952 3.76838 15.25327 0.300923 -0.037364 -0.223668
5.30439 2.11363 15.22731 -0.341396 -0.455397 -0.349141
5.77347 4.87650 16.51107 -6.472462 2.013755 -7.053959
0.68013 0.15666 2.41968 -0.011705 -0.011985 0.006576
0.77674 0.28839 10.27115 -0.124533 0.015300 -0.082934
2.92021 2.35439 6.28671 0.004655 0.015319 0.020025
2.93405 1.82149 12.93945 0.009243 -0.096261 -0.015975
1.48725 2.62644 2.51923 0.006386 0.035695 -0.001758
1.50449 2.70336 9.72062 -0.029427 -0.169778 -0.096109
4.05737 4.77897 6.27447 0.022544 -0.080642 -0.023956
3.48582 4.26565 13.93698 -0.037123 -0.395778 -0.376246
4.51547 3.01862 4.31122 0.038194 -0.021184 -0.005189
4.35234 3.66185 11.25916 -0.433091 -0.708708 1.196732
2.15280 4.25210 4.55288 -0.047496 0.021139 0.002610
1.91883 3.96383 12.03174 -0.067155 0.002750 -0.075984
2.58763 0.69299 8.34567 0.033566 -0.004038 -0.033048
1.48056 0.68749 14.93543 -0.077598 0.011248 0.046304
0.11914 1.41836 7.87318 -0.045090 0.025850 -0.042863
8.74190 2.23617 15.42034 -0.064232 0.089681 0.120370
0.47749 5.07869 2.56876 -0.007332 -0.012423 0.011256
0.67346 5.14452 10.10211 -0.276090 0.164411 -0.465113
2.98699 7.24018 6.28258 -0.014910 0.056165 -0.022618
3.68022 6.70333 13.19056 -0.043889 0.178510 -0.280775
1.59822 7.43957 2.49717 0.003056 -0.003240 0.009807
1.38621 7.59228 9.65365 -0.036004 0.120738 0.025260
4.09230 9.67716 6.28416 0.019513 -0.033751 0.008209
3.66082 9.20172 13.85678 -0.002686 0.072878 -0.000417
4.62673 7.89546 4.34654 0.019833 0.003953 0.015661
4.26854 8.48829 11.32903 0.313408 0.127423 -0.270999
2.25809 9.11915 4.50065 -0.026189 0.026928 0.014974
1.80670 8.42108 12.17181 -0.094860 0.033433 -0.053484
2.68258 5.63446 8.39551 0.066383 0.022128 -0.083666
0.26254 6.26723 7.65904 -0.018324 0.062206 -0.090631
8.99210 5.24578 15.89609 0.020447 -0.165426 0.339623
5.41966 9.63397 2.44706 0.011233 -0.010396 0.001159
5.59094 0.79048 10.34187 0.086316 -0.040174 0.238026
7.94797 1.90773 6.00750 -0.028300 0.031963 0.024849
7.64041 1.95287 13.02703 0.030587 -0.019961 0.042466
6.32127 2.31611 2.53522 -0.015093 0.020084 -0.003635
6.40232 3.17232 9.60885 0.085906 -0.059868 0.178246
8.54868 4.34355 6.64167 -0.014488 -0.094839 -0.048032
8.98099 4.16898 13.72880 -0.044872 -0.026777 -0.035780
9.48451 3.21744 4.35364 0.058761 -0.030561 -0.015215
9.20524 3.18990 11.41077 1.074728 -0.325294 -1.732302
6.96219 3.95791 4.55639 -0.049685 0.013900 -0.001765
6.86401 4.24419 12.05299 0.018094 0.012376 0.018244
7.37668 0.95853 8.42851 -0.084627 0.024494 0.068011
6.50713 0.95579 15.24694 0.020670 0.054042 0.088206
4.93530 1.82047 7.91530 0.067854 0.014839 0.073818
3.84075 1.47203 15.51314 0.081768 0.044404 0.092484
5.38295 4.77343 2.47535 -0.005427 -0.000758 -0.020437
5.71103 5.65066 10.26152 -0.176341 0.053097 -0.337016
8.03299 6.78748 5.88898 -0.033898 0.046156 -0.011169
8.14078 6.99367 13.72053 -0.025173 -0.010472 -0.032640
6.36138 7.17899 2.51733 0.013260 0.014064 0.002475
6.30128 8.10329 9.62575 -0.004323 0.114587 -0.065685
8.65088 9.21306 6.59520 0.008963 -0.032662 0.003967
8.63836 9.52780 13.90598 -0.014786 0.061554 0.051734
9.58184 8.14126 4.28272 0.068129 -0.024714 0.001072
9.10970 8.08260 11.38462 -0.780381 0.340295 1.745664
7.06457 8.87128 4.48811 -0.063138 0.041803 -0.016366
6.74090 8.83346 12.16318 0.017131 -0.001716 0.011400
7.54638 6.06967 8.42733 -0.015989 -0.010209 -0.017957
6.52929 5.62066 15.30949 0.007712 0.253417 -0.990943
5.05150 6.64868 7.82851 0.000912 0.019501 -0.058307
3.96439 5.85424 15.85514 1.170666 -0.007934 1.860939
5.55551 3.33196 16.25384 -0.537484 -1.515122 -0.460634
5.27320 2.60418 13.65530 0.012130 0.100803 -0.013046
8.07331 7.58497 16.36370 0.000395 -0.021089 0.039778
1.17778 3.57022 15.77902 -0.092274 0.011453 0.011215
1.62878 6.28480 14.69041 -0.229984 0.139486 -0.110109
6.51133 4.91761 17.75738 -1.741012 -0.695928 5.478664
4.13182 6.34335 18.49132 -15.441223 9.000981 -9.697548
0.98784 1.10046 2.51593 0.003087 -0.016832 -0.009955
1.92887 2.91052 1.70251 0.008139 -0.014826 0.000170
0.91756 5.97300 2.56970 0.010268 0.009951 -0.007806
2.02938 7.68826 1.66312 0.001696 -0.015426 0.008467
5.75480 0.82636 2.53414 0.002592 -0.016476 -0.024713
6.69750 2.58163 1.68004 -0.000386 -0.011396 0.008678
5.75744 5.69562 2.54052 0.012794 0.017316 -0.007802
6.75099 7.43171 1.66419 0.003061 -0.018306 0.009189
5.98818 2.21134 13.10974 0.071279 -0.037840 -0.046084
0.79754 0.13397 14.50757 0.023689 0.000517 -0.000936
7.47869 8.34801 16.27181 -0.011968 0.003885 0.022569
1.44977 2.63071 15.81847 0.031478 -0.017497 0.001059
1.18609 5.96459 15.49448 0.007265 -0.029283 0.089180
7.32262 5.09633 18.03647 5.721355 1.550338 2.154509
4.73317 5.98632 18.88224 12.719562 -7.283517 7.117003
3.34162 6.82812 17.27516 3.852970 -2.908218 1.870892
-----------------------------------------------------------------------------------
total drift: 0.078742 0.049948 0.024542
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -839.3625452409 eV
energy without entropy= -839.3874281411 energy(sigma->0) = -839.37083954
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.502 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.607 0.928 0.473 2.008
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.987 0.502 2.121
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.625 0.992 0.521 2.138
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 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.952 0.476 2.049
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 1.933
29 0.624 0.958 0.476 2.058
30 0.627 0.977 0.495 2.099
31 0.638 1.016 0.551 2.205
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 2.980 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 2.998 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
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 2.991 0.006 4.234
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 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.002 0.005 4.240
58 1.234 2.992 0.005 4.231
59 1.233 2.995 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 2.957 0.006 4.204
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 2.997 0.007 4.246
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 2.953 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.971 0.007 4.221
79 1.239 2.972 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 2.972 0.004 4.205
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 2.959 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 1.241 3.000 0.007 4.248
93 1.231 3.007 0.005 4.242
94 1.253 2.844 0.004 4.102
95 1.233 3.019 0.005 4.257
96 1.245 2.985 0.011 4.241
97 1.243 2.956 0.011 4.210
98 1.246 2.956 0.011 4.213
99 1.244 2.964 0.011 4.218
100 1.236 3.139 0.012 4.387
101 1.229 2.981 0.012 4.222
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.148 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 0.152 0.006 0.000 0.158
115 0.181 0.009 0.001 0.191
116 0.220 0.014 0.001 0.235
117 0.066 0.001 0.000 0.066
--------------------------------------------------
tot 108.16 239.57 16.21 363.95
total amount of memory used by VASP MPI-rank0 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. 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): 1030.321
User time (sec): 833.654
System time (sec): 196.667
Elapsed time (sec): 1030.818
Maximum memory used (kb): 943204.
Average memory used (kb): N/A
Minor page faults: 299845
Major page faults: 0
Voluntary context switches: 22988