./iterations/neb0_image04_iter42_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 09:40:59
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.126 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 0.302 0.087 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.60 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 0.537- 39 1.63 43 1.64 35 1.65 41 1.68
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 0.336 0.590 0.619- 39 1.62 99 1.63 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 88 1.63 59 1.64
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.838 0.540- 55 1.62 51 1.62 57 1.63 59 1.64
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 0.813 0.123 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 74 1.63 68 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 0.820 0.658 0.651- 92 1.62 97 1.64 82 1.66 62 1.68
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.857 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 1.67 47 1.67
30 0.540 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.575 0.508 0.698- 95 1.63 92 1.64 100 1.67 94 1.67
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.187 0.552- 3 1.64 7 1.65
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.359 0.436 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 1.68
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 0.150 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.895 0.232 0.659- 17 1.65 29 1.67
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 0.384 0.689 0.566- 14 1.62 10 1.65
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 26 1.62 14 1.63
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.862 0.519- 12 1.64 14 1.64
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.924 0.538 0.679- 29 1.67 24 1.68
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.201 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.921 0.429 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 0.101 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.147 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.838 0.719 0.585- 28 1.65 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.885 0.979 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 0.673 0.580 0.650- 24 1.62 31 1.64
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.430 0.586 0.678- 10 1.66 31 1.67
95 0.556 0.343 0.692- 30 1.61 31 1.63
96 0.541 0.269 0.582- 110 0.98 30 1.65
97 0.830 0.779 0.699- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.182 0.647 0.631- 114 0.97 10 1.63
100 0.652 0.514 0.761- 115 0.98 31 1.67
101 0.413 0.645 0.787- 116 0.97 117 1.04
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 0.080 0.014 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.122 0.613 0.662- 99 0.97
115 0.751 0.533 0.762- 100 0.98
116 0.504 0.614 0.799- 101 0.97
117 0.411 0.649 0.742- 101 1.04
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
0.301946040 0.087469620 0.608503830
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343838110 0.346860980 0.536636970
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.336072770 0.589508650 0.619458760
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345195860 0.837547350 0.539565560
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813075570 0.122700390 0.616959370
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836761260 0.353221980 0.535924010
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820129860 0.657561420 0.650652580
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840131040 0.856946290 0.544549960
0.965453380 0.386799480 0.650751420
0.540182530 0.215368850 0.649147320
0.575080510 0.508023930 0.698039450
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302213270 0.186911430 0.552257050
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.358675000 0.435760200 0.595353380
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196810880 0.406892350 0.513661910
0.265553040 0.071117070 0.356231120
0.150379840 0.071865050 0.636832480
0.012226590 0.145558030 0.336063180
0.895416390 0.231736460 0.658508290
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.383904020 0.688629920 0.566132430
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375010000 0.944121130 0.591319770
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186162790 0.862075010 0.519494320
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924181390 0.537971930 0.679280960
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784381720 0.200790930 0.556056620
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.921140300 0.429274790 0.585872010
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704434300 0.436092280 0.514379510
0.757023620 0.098367930 0.359767150
0.667615070 0.100752970 0.651487370
0.506479600 0.186823210 0.337860890
0.392170610 0.147094150 0.662180780
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.837815020 0.719195100 0.585138420
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.885443250 0.979191370 0.593912910
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691786830 0.906830100 0.519191100
0.774439330 0.622893030 0.359716800
0.673255850 0.579939330 0.649946800
0.518404930 0.682313640 0.334156250
0.430055510 0.585593520 0.678419920
0.555709690 0.342801810 0.692252170
0.541390510 0.269056290 0.582231240
0.829560310 0.779003240 0.699074360
0.121649090 0.365681660 0.672826390
0.181663150 0.646534370 0.631488530
0.652178150 0.514139760 0.761433200
0.413228460 0.645120800 0.786765900
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
0.615253540 0.226788230 0.559674600
0.080433500 0.014464190 0.618992240
0.768819550 0.857848530 0.695046620
0.148754340 0.269043710 0.674554140
0.121843600 0.612761390 0.661692920
0.750991400 0.532622990 0.762194630
0.503501340 0.613948310 0.799119790
0.411369090 0.648859260 0.742403560
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
0.30194604 0.08746962 0.60850383
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34383811 0.34686098 0.53663697
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33607277 0.58950865 0.61945876
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34519586 0.83754735 0.53956556
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81307557 0.12270039 0.61695937
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83676126 0.35322198 0.53592401
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82012986 0.65756142 0.65065258
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84013104 0.85694629 0.54454996
0.96545338 0.38679948 0.65075142
0.54018253 0.21536885 0.64914732
0.57508051 0.50802393 0.69803945
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30221327 0.18691143 0.55225705
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35867500 0.43576020 0.59535338
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19681088 0.40689235 0.51366191
0.26555304 0.07111707 0.35623112
0.15037984 0.07186505 0.63683248
0.01222659 0.14555803 0.33606318
0.89541639 0.23173646 0.65850829
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38390402 0.68862992 0.56613243
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37501000 0.94412113 0.59131977
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18616279 0.86207501 0.51949432
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92418139 0.53797193 0.67928096
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78438172 0.20079093 0.55605662
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92114030 0.42927479 0.58587201
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70443430 0.43609228 0.51437951
0.75702362 0.09836793 0.35976715
0.66761507 0.10075297 0.65148737
0.50647960 0.18682321 0.33786089
0.39217061 0.14709415 0.66218078
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83781502 0.71919510 0.58513842
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88544325 0.97919137 0.59391291
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69178683 0.90683010 0.51919110
0.77443933 0.62289303 0.35971680
0.67325585 0.57993933 0.64994680
0.51840493 0.68231364 0.33415625
0.43005551 0.58559352 0.67841992
0.55570969 0.34280181 0.69225217
0.54139051 0.26905629 0.58223124
0.82956031 0.77900324 0.69907436
0.12164909 0.36568166 0.67282639
0.18166315 0.64653437 0.63148853
0.65217815 0.51413976 0.76143320
0.41322846 0.64512080 0.78676590
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
0.61525354 0.22678823 0.55967460
0.08043350 0.01446419 0.61899224
0.76881955 0.85784853 0.69504662
0.14875434 0.26904371 0.67455414
0.12184360 0.61276139 0.66169292
0.75099140 0.53262299 0.76219463
0.50350134 0.61394831 0.79911979
0.41136909 0.64885926 0.74240356
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.94225884 0.85233197 14.25583301
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35046857 3.37992438 12.57215921
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.27480061 5.74436093 14.51248160
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36369892 8.16132939 12.64076928
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92286854 1.19563186 14.45392669
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15366948 3.44190800 12.55545621
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99160780 6.40748890 15.24328044
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18650570 8.35035887 12.75754221
9.40768668 3.76909791 15.24559603
5.26371143 2.09862299 15.20801569
5.60376852 4.95034774 16.35344486
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94486281 1.82132479 12.93810145
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.49504398 4.24618683 13.94774847
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91778819 3.96488926 12.03390686
2.58763380 0.69298749 8.34566869
1.46534928 0.70027604 14.91950756
0.11913981 1.41836402 7.87318064
8.72522384 2.25811422 15.42732150
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.74088362 6.71023030 13.26316941
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65421744 9.19981841 13.85325035
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81402980 8.40033476 12.17054669
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.00551920 5.24217064 15.91397696
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64326648 1.95657108 13.02711656
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97588585 4.18299092 13.72562197
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86423324 4.24942273 12.05071856
7.37668040 0.95852859 8.42850966
6.50545488 0.98176918 15.26283763
4.93529930 1.82046514 7.91529682
3.82143592 1.43333247 15.51335942
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.16393766 7.00806720 13.70843566
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62804237 9.54155405 13.91400160
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74099224 8.83644268 12.16344295
7.54638465 6.06966901 8.42733008
6.56042044 5.65111441 15.22674565
5.05150353 6.64868245 7.82850569
4.19059851 5.70621065 15.89380479
5.41501305 3.34037053 16.21786232
5.27548237 2.62177059 13.64032718
8.08350112 7.59085685 16.37769040
1.18538766 3.56331911 15.76276136
1.77018387 6.30003779 14.79431120
6.35503259 5.00994235 17.83861335
4.02663035 6.28626351 18.43209974
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
5.99522737 2.20989709 13.11187743
0.78376976 0.14094370 14.50155212
7.49162372 8.35915059 16.28332980
1.44950989 2.62164800 15.80323853
1.18728303 5.97094307 15.50192999
7.31790052 5.19004885 17.85645189
4.90627818 5.98250880 18.72152272
4.00851205 6.32269226 17.39279303
--------------------------------------------------------------------------------------------------------
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 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. 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 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4237149E+04 (-0.2386591E+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 = 46037.70747144
-Hartree energ DENC = -76142.90102081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18562188
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02029240
eigenvalues EBANDS = -1930.92366449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.14861683 eV
energy without entropy = 4237.12832443 energy(sigma->0) = 4237.14185270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4663646E+04 (-0.4567107E+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 = 46037.70747144
-Hartree energ DENC = -76142.90102081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18562188
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01516005
eigenvalues EBANDS = -6594.56494428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.49779532 eV
energy without entropy = -426.51295537 energy(sigma->0) = -426.50284867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5158787E+03 (-0.5136168E+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 = 46037.70747144
-Hartree energ DENC = -76142.90102081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18562188
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160343
eigenvalues EBANDS = -7110.44004297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.37645063 eV
energy without entropy = -942.38805406 energy(sigma->0) = -942.38031844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1240996E+02 (-0.1236262E+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 = 46037.70747144
-Hartree energ DENC = -76142.90102081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18562188
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159843
eigenvalues EBANDS = -7122.85000282
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.78641548 eV
energy without entropy = -954.79801391 energy(sigma->0) = -954.79028162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4095054E+00 (-0.4089357E+00)
number of electron 559.9999884 magnetization
augmentation part 51.8926239 magnetization
Broyden mixing:
rms(total) = 0.81266E+01 rms(broyden)= 0.81209E+01
rms(prec ) = 0.84382E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.70747144
-Hartree energ DENC = -76142.90102081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18562188
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159829
eigenvalues EBANDS = -7123.25950809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.19592089 eV
energy without entropy = -955.20751918 energy(sigma->0) = -955.19978699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081315E+03 (-0.4706092E+02)
number of electron 559.9999910 magnetization
augmentation part 42.2492685 magnetization
Broyden mixing:
rms(total) = 0.37626E+01 rms(broyden)= 0.37603E+01
rms(prec ) = 0.37952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
1.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.70747144
-Hartree energ DENC = -77445.26016542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.08852662
PAW double counting = 45918.24621301 -45521.62067473
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5772.95457954
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06444179 eV
energy without entropy = -847.07603763 energy(sigma->0) = -847.06830707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4598304E+00 (-0.1441738E+01)
number of electron 559.9999912 magnetization
augmentation part 41.5681573 magnetization
Broyden mixing:
rms(total) = 0.14604E+01 rms(broyden)= 0.14602E+01
rms(prec ) = 0.14884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
1.2782 1.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.70747144
-Hartree energ DENC = -77651.84140079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.21256355
PAW double counting = 65589.95465508 -65193.00539182
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5577.36127578
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60461143 eV
energy without entropy = -846.61620732 energy(sigma->0) = -846.60847673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3305675E+00 (-0.9753154E-01)
number of electron 559.9999911 magnetization
augmentation part 41.7822503 magnetization
Broyden mixing:
rms(total) = 0.59401E+00 rms(broyden)= 0.59399E+00
rms(prec ) = 0.61122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5547
1.0852 1.0852 2.4936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.70747144
-Hartree energ DENC = -77747.26312168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.14652000
PAW double counting = 75608.32751392 -75211.43564609
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5485.48554840
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27404392 eV
energy without entropy = -846.28563982 energy(sigma->0) = -846.27790922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4374654E-01 (-0.4117384E-01)
number of electron 559.9999911 magnetization
augmentation part 41.7061890 magnetization
Broyden mixing:
rms(total) = 0.85849E-01 rms(broyden)= 0.85801E-01
rms(prec ) = 0.96410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4937
2.5232 1.0344 1.0344 1.3826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.70747144
-Hartree energ DENC = -77869.65758336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01689092
PAW double counting = 83437.38713768 -83041.07439203
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5368.33858893
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23029739 eV
energy without entropy = -846.24189329 energy(sigma->0) = -846.23416269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.6325325E-02 (-0.7421066E-02)
number of electron 559.9999911 magnetization
augmentation part 41.6639559 magnetization
Broyden mixing:
rms(total) = 0.61227E-01 rms(broyden)= 0.61198E-01
rms(prec ) = 0.69259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
2.5552 1.6129 1.0193 1.0193 0.6559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.70747144
-Hartree energ DENC = -77892.59709222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58252373
PAW double counting = 83054.26977632 -82657.92166971
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5346.00639916
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23662271 eV
energy without entropy = -846.24821861 energy(sigma->0) = -846.24048801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.4823314E-03 (-0.6513188E-03)
number of electron 559.9999911 magnetization
augmentation part 41.6770435 magnetization
Broyden mixing:
rms(total) = 0.35284E-01 rms(broyden)= 0.35281E-01
rms(prec ) = 0.43955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.5143 2.2003 1.0335 1.0335 1.0123 1.0123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.70747144
-Hartree energ DENC = -77902.78765078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68163859
PAW double counting = 82845.84166413 -82449.41492657
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5335.99310409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23614038 eV
energy without entropy = -846.24773628 energy(sigma->0) = -846.24000568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.6883161E-03 (-0.7102673E-03)
number of electron 559.9999911 magnetization
augmentation part 41.6771431 magnetization
Broyden mixing:
rms(total) = 0.11978E-01 rms(broyden)= 0.11965E-01
rms(prec ) = 0.21187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4954
2.9270 2.5226 1.1393 1.1393 0.9058 0.9167 0.9167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.70747144
-Hartree energ DENC = -77919.74255827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82815792
PAW double counting = 82510.45570815 -82113.96144899
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5319.25292583
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23682870 eV
energy without entropy = -846.24842460 energy(sigma->0) = -846.24069400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.3113738E-02 (-0.4498205E-03)
number of electron 559.9999911 magnetization
augmentation part 41.6821695 magnetization
Broyden mixing:
rms(total) = 0.13742E-01 rms(broyden)= 0.13736E-01
rms(prec ) = 0.17912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
3.1232 2.5439 1.1286 1.1286 1.1458 1.1458 0.8960 0.8960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.70747144
-Hartree energ DENC = -77932.43006551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89964202
PAW double counting = 82397.10589386 -82000.56064827
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5306.69100288
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23994243 eV
energy without entropy = -846.25153834 energy(sigma->0) = -846.24380774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4107698E-02 (-0.3174743E-03)
number of electron 559.9999911 magnetization
augmentation part 41.6821695 magnetization
Broyden mixing:
rms(total) = 0.98344E-02 rms(broyden)= 0.98256E-02
rms(prec ) = 0.12637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5798
3.4168 2.4728 2.0390 1.1578 1.1578 1.0389 0.9202 1.0075 1.0075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.70747144
-Hartree energ DENC = -77939.92670560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92485578
PAW double counting = 82442.65702863 -82046.10926993
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5299.22619734
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24405013 eV
energy without entropy = -846.25564604 energy(sigma->0) = -846.24791543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4639261E-02 (-0.1285300E-03)
number of electron 559.9999911 magnetization
augmentation part 41.6793704 magnetization
Broyden mixing:
rms(total) = 0.38466E-02 rms(broyden)= 0.38402E-02
rms(prec ) = 0.57338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6962
4.7026 2.7315 2.4930 1.0932 1.0932 1.0670 1.0670 0.9193 0.9193 0.8755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.70747144
-Hartree energ DENC = -77948.11491782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96282225
PAW double counting = 82538.33093317 -82141.79275711
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5291.07100822
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24868939 eV
energy without entropy = -846.26028530 energy(sigma->0) = -846.25255470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2381761E-02 (-0.4091023E-04)
number of electron 559.9999911 magnetization
augmentation part 41.6785232 magnetization
Broyden mixing:
rms(total) = 0.38761E-02 rms(broyden)= 0.38750E-02
rms(prec ) = 0.45645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7152
5.2852 2.8269 2.4742 1.0460 1.0460 1.2255 1.0151 1.0151 1.1215 0.9291
0.8820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.70747144
-Hartree energ DENC = -77952.54472313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96645511
PAW double counting = 82560.19980342 -82163.66475172
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5286.64409318
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25107116 eV
energy without entropy = -846.26266706 energy(sigma->0) = -846.25493646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1047351E-02 (-0.2890856E-04)
number of electron 559.9999911 magnetization
augmentation part 41.6785502 magnetization
Broyden mixing:
rms(total) = 0.28837E-02 rms(broyden)= 0.28814E-02
rms(prec ) = 0.33383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6880
5.5769 2.8102 2.4612 1.3193 1.0171 1.0171 1.1525 1.1525 1.0426 1.0426
0.8318 0.8318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.70747144
-Hartree energ DENC = -77953.75851124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96155601
PAW double counting = 82546.75377822 -82150.21982598
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5285.42535386
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25211851 eV
energy without entropy = -846.26371441 energy(sigma->0) = -846.25598381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.6598447E-03 (-0.3598825E-05)
number of electron 559.9999911 magnetization
augmentation part 41.6789142 magnetization
Broyden mixing:
rms(total) = 0.15071E-02 rms(broyden)= 0.15068E-02
rms(prec ) = 0.18973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8380
6.6778 3.1240 2.4839 2.4839 0.9534 0.9534 1.1732 1.1732 1.0356 1.0356
0.9635 0.9635 0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.70747144
-Hartree energ DENC = -77954.42036546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95848671
PAW double counting = 82535.20497841 -82138.67129897
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5284.76081738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25277835 eV
energy without entropy = -846.26437426 energy(sigma->0) = -846.25664365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.6249158E-03 (-0.4133397E-05)
number of electron 559.9999911 magnetization
augmentation part 41.6791326 magnetization
Broyden mixing:
rms(total) = 0.73987E-03 rms(broyden)= 0.73909E-03
rms(prec ) = 0.90708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8434
7.1066 3.3583 2.5665 2.4948 0.9744 0.9744 1.1828 1.1828 1.0920 1.0920
1.0201 1.0201 0.8716 0.8716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.70747144
-Hartree energ DENC = -77955.20990376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95600782
PAW double counting = 82527.96205376 -82131.42949355
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5283.96830587
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25340327 eV
energy without entropy = -846.26499917 energy(sigma->0) = -846.25726857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2805
total energy-change (2. order) :-0.1165141E-03 (-0.3748350E-05)
number of electron 559.9999911 magnetization
augmentation part 41.6789877 magnetization
Broyden mixing:
rms(total) = 0.73605E-03 rms(broyden)= 0.73477E-03
rms(prec ) = 0.81875E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8026
7.3520 3.5085 2.7826 2.4839 1.2130 1.2130 0.9692 0.9692 1.1290 1.1290
0.9365 0.9365 0.8901 0.8901 0.6365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.70747144
-Hartree energ DENC = -77955.38119040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95789257
PAW double counting = 82529.38383810 -82132.85100916
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5283.79928923
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25351978 eV
energy without entropy = -846.26511569 energy(sigma->0) = -846.25738508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4436111E-04 (-0.3521709E-06)
number of electron 559.9999911 magnetization
augmentation part 41.6790967 magnetization
Broyden mixing:
rms(total) = 0.63073E-03 rms(broyden)= 0.63069E-03
rms(prec ) = 0.68113E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8020
7.3814 3.6720 2.7850 2.4518 1.6029 0.9632 0.9632 1.1884 1.1884 1.0488
1.0488 0.8699 0.8751 0.8751 0.9592 0.9592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.70747144
-Hartree energ DENC = -77955.43500050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95797072
PAW double counting = 82528.35664362 -82131.82280577
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5283.74661054
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25356414 eV
energy without entropy = -846.26516005 energy(sigma->0) = -846.25742944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2431840E-04 (-0.2372855E-06)
number of electron 559.9999911 magnetization
augmentation part 41.6791267 magnetization
Broyden mixing:
rms(total) = 0.29281E-03 rms(broyden)= 0.29268E-03
rms(prec ) = 0.32931E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8834
7.7499 4.5978 2.9260 2.4974 2.2211 0.9736 0.9736 1.1556 1.1556 0.9651
0.9651 1.0175 1.0175 1.0605 1.0309 0.8549 0.8549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.70747144
-Hartree energ DENC = -77955.47039109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95841875
PAW double counting = 82530.67890716 -82134.14446364
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5283.71229798
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25358846 eV
energy without entropy = -846.26518436 energy(sigma->0) = -846.25745376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1257104E-04 (-0.1775476E-06)
number of electron 559.9999911 magnetization
augmentation part 41.6790850 magnetization
Broyden mixing:
rms(total) = 0.12548E-03 rms(broyden)= 0.12528E-03
rms(prec ) = 0.14561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8777
7.7720 4.7506 2.8468 2.5106 2.4379 1.4182 0.9815 0.9815 1.1064 1.1064
1.1740 1.1740 0.9896 0.9896 0.9831 0.8632 0.8565 0.8565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.70747144
-Hartree energ DENC = -77955.53341398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95932019
PAW double counting = 82531.44504813 -82134.91024323
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5283.65055048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25360103 eV
energy without entropy = -846.26519694 energy(sigma->0) = -846.25746633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2477369E-05 (-0.7183098E-07)
number of electron 559.9999911 magnetization
augmentation part 41.6790850 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.70747144
-Hartree energ DENC = -77955.56335032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95968115
PAW double counting = 82531.77783030 -82135.24324291
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5283.62076007
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25360351 eV
energy without entropy = -846.26519941 energy(sigma->0) = -846.25746881
--------------------------------------------------------------------------------------------------------
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 -90.3298 2 -90.3115 3 -90.2162 4 -89.9586 5 -90.1031
6 -90.2293 7 -90.4192 8 -90.2055 9 -90.2549 10 -90.2884
11 -89.9321 12 -90.4723 13 -90.2172 14 -90.3672 15 -90.4656
16 -90.2938 17 -91.2281 18 -89.9718 19 -90.4008 20 -90.2010
21 -90.4966 22 -90.2548 23 -90.1860 24 -90.7157 25 -89.9521
26 -90.5898 27 -90.1955 28 -91.2465 29 -90.8361 30 -90.6154
31 -90.7970 32 -75.4455 33 -76.3474 34 -76.1618 35 -76.0455
36 -76.4575 37 -76.1439 38 -76.1541 39 -75.9287 40 -76.0670
41 -76.2510 42 -76.0766 43 -75.7686 44 -76.2105 45 -76.3518
46 -76.2135 47 -76.8094 48 -75.4730 49 -76.0143 50 -76.1140
51 -76.1558 52 -76.4276 53 -76.2298 54 -76.1696 55 -76.2233
56 -76.0557 57 -76.3272 58 -76.0570 59 -76.3761 60 -76.1382
61 -76.0904 62 -76.6184 63 -75.4743 64 -76.5177 65 -76.1437
66 -76.9787 67 -76.5087 68 -76.4389 69 -76.1286 70 -76.6360
71 -76.0784 72 -76.3941 73 -76.0626 74 -76.5666 75 -76.2854
76 -76.7980 77 -76.3004 78 -76.3684 79 -75.4978 80 -76.1226
81 -76.0997 82 -76.5918 83 -76.4932 84 -76.2553 85 -76.1717
86 -76.9867 87 -76.0550 88 -76.5864 89 -76.0455 90 -76.5217
91 -76.1936 92 -76.3104 93 -76.2015 94 -76.5066 95 -76.5315
96 -76.5254 97 -76.3776 98 -76.3786 99 -76.0485 100 -76.3541
101 -74.4749 102 -38.9326 103 -40.6655 104 -38.9687 105 -40.6230
106 -38.9453 107 -40.7114 108 -38.9730 109 -40.6941 110 -40.4789
111 -40.3813 112 -40.5990 113 -40.2544 114 -40.1202 115 -40.5037
116 -38.6254 117 -38.0771
E-fermi : -1.1029 XC(G=0): -6.1388 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.8802 2.00000
4 -21.7864 2.00000
5 -21.6664 2.00000
6 -21.6334 2.00000
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256 -3.1670 2.00000
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258 -3.1169 2.00000
259 -3.0953 2.00000
260 -3.0905 2.00000
261 -3.0669 2.00000
262 -3.0449 2.00000
263 -3.0179 2.00000
264 -3.0120 2.00000
265 -2.9931 2.00000
266 -2.9792 2.00000
267 -2.9573 2.00000
268 -2.8832 2.00000
269 -2.8540 2.00000
270 -2.8216 2.00000
271 -2.7719 2.00000
272 -2.7411 2.00000
273 -2.7057 2.00000
274 -2.6722 2.00000
275 -2.5662 2.00000
276 -2.5120 2.00000
277 -2.5080 2.00000
278 -2.4739 2.00000
279 -2.4313 2.00000
280 -1.2713 2.00007
281 2.4904 -0.00000
282 3.1254 -0.00000
283 3.6064 -0.00000
284 3.9258 -0.00000
285 4.3300 0.00000
286 4.4613 0.00000
287 4.4950 0.00000
288 4.5273 0.00000
289 4.5778 0.00000
290 4.7874 0.00000
291 4.8484 0.00000
292 4.9358 0.00000
293 5.1533 0.00000
294 5.1812 0.00000
295 5.2264 0.00000
296 5.2847 0.00000
297 5.3359 0.00000
298 5.3839 0.00000
299 5.4374 0.00000
300 5.5078 0.00000
301 5.5967 0.00000
302 5.6469 0.00000
303 5.6991 0.00000
304 5.7208 0.00000
305 5.8025 0.00000
306 5.8697 0.00000
307 5.9342 0.00000
308 6.0180 0.00000
309 6.0423 0.00000
310 6.0943 0.00000
311 6.1971 0.00000
312 6.2125 0.00000
313 6.2252 0.00000
314 6.2353 0.00000
315 6.3134 0.00000
316 6.3320 0.00000
317 6.3610 0.00000
318 6.4017 0.00000
319 6.4185 0.00000
320 6.4349 0.00000
321 6.5272 0.00000
322 6.5448 0.00000
323 6.5955 0.00000
324 6.6091 0.00000
325 6.6130 0.00000
326 6.6475 0.00000
327 6.6515 0.00000
328 6.7546 0.00000
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330 6.7828 0.00000
331 6.8012 0.00000
332 6.8170 0.00000
333 6.8728 0.00000
334 6.8851 0.00000
335 6.8953 0.00000
336 6.9296 0.00000
337 6.9575 0.00000
338 6.9974 0.00000
339 7.0242 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9670 2.00000
3 -21.8131 2.00000
4 -21.7551 2.00000
5 -21.7159 2.00000
6 -21.6227 2.00000
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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
19.213 26.810 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.810 37.417 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.284 -0.000 0.000 7.989 -0.000 0.000
-0.000 -0.000 -0.000 4.284 -0.000 -0.000 7.989 -0.000
-0.001 -0.002 0.000 -0.000 4.284 0.000 -0.000 7.989
-0.004 -0.005 7.989 -0.000 0.000 14.910 -0.001 0.000
-0.001 -0.001 -0.000 7.989 -0.000 -0.001 14.909 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.909
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.198 0.017 0.076 -0.081 -0.008 -0.034
-7.077 3.881 -0.117 -0.012 -0.042 0.046 0.005 0.019
0.198 -0.117 5.979 0.060 -0.120 -1.969 -0.016 0.046
0.017 -0.012 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.120 0.021 5.977 0.046 -0.009 -1.965
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-0.034 0.019 0.046 -0.009 -1.965 -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 57610.86544 57515.07104-69088.41750 -44.74200 392.92672 -147.84995
Hartree 67539.82445 67211.43176-56795.61980 11.95449 439.86975 -96.89737
E(xc) -2610.96048 -2609.63862 -2610.96058 0.68159 -0.12144 -0.48592
Local ************************117977.44037 47.06148 -853.13341 210.58023
n-local -800.33677 -794.23386 -781.30184 -10.27579 -5.45783 1.58694
augment 335.23315 332.11564 329.92211 0.31913 1.89745 1.96383
Kinetic 10529.19982 10479.99338 10442.42917 3.82078 28.95012 27.64218
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.7367771 -22.3340785 -42.9108904 8.8196897 4.9313611 -3.4600640
in kB -12.0545237 -16.0859332 -30.9062099 6.3523077 3.5517716 -2.4920822
external PRESSURE = -19.6822223 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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0.955E+02 -.156E+03 -.724E+03 -.104E+03 0.181E+03 0.701E+03 0.832E+01 -.250E+02 0.236E+02 -.324E-04 0.219E-03 0.858E-03
-.611E+02 0.168E+02 -.928E+03 0.390E+02 -.258E+02 0.956E+03 0.218E+02 0.943E+01 -.284E+02 -.129E-03 0.662E-04 0.859E-03
0.139E+03 -.112E+03 -.761E+03 -.175E+03 0.123E+03 0.783E+03 0.347E+02 -.105E+02 -.234E+02 -.620E-03 0.223E-03 0.957E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.533E+00 -.922E-05 -.438E-04 -.257E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.124E-04 -.162E-04 -.112E-03
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.166E-05 -.120E-04 -.207E-05
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.925E-05 0.460E-04 -.132E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.450E-05 -.469E-04 -.933E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.272E-04 -.247E-04 -.804E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.227E-04 -.313E-04 0.160E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.185E-04 0.544E-04 -.944E-04
-.324E+02 0.404E+02 -.279E+02 0.381E+02 -.436E+02 0.235E+02 -.564E+01 0.317E+01 0.438E+01 0.417E-04 -.472E-04 0.258E-05
0.457E+02 0.552E+02 -.961E+02 -.516E+02 -.599E+02 0.928E+02 0.583E+01 0.469E+01 0.331E+01 0.303E-04 -.160E-04 0.783E-04
0.466E+02 -.760E+02 -.145E+03 -.515E+02 0.825E+02 0.145E+03 0.491E+01 -.657E+01 0.534E+00 -.168E-04 -.703E-04 0.105E-03
-.240E+02 0.751E+02 -.162E+03 0.264E+02 -.829E+02 0.163E+03 -.238E+01 0.780E+01 -.458E+00 0.115E-04 0.593E-04 0.182E-03
0.379E+02 -.290E+01 -.192E+03 -.427E+02 0.212E+00 0.199E+03 0.509E+01 0.262E+01 -.594E+01 0.200E-04 0.373E-04 0.166E-03
-.909E+02 -.136E+02 -.153E+03 0.985E+02 0.152E+02 0.153E+03 -.794E+01 -.142E+01 -.440E+00 0.374E-04 0.333E-04 0.105E-03
-.552E+02 0.649E+01 -.151E+03 0.625E+02 -.895E+01 0.153E+03 -.734E+01 0.256E+01 -.274E+01 -.104E-03 0.310E-04 0.985E-04
0.255E+02 -.363E+02 -.873E+02 -.261E+02 0.367E+02 0.835E+02 0.535E+00 -.406E+00 0.624E+01 -.704E-04 0.544E-04 0.211E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.479E+02 0.943E+02 0.377E-12 0.192E-12 0.114E-12 0.139E+03 0.480E+02 -.942E+02 -.635E-03 0.415E-03 0.208E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.019661 0.089663 0.054953
3.62532 1.19678 7.19420 -0.071526 -0.051630 -0.082912
2.94226 0.85233 14.25583 -0.042227 -0.019855 -0.026785
0.96230 3.86229 3.50492 -0.005614 -0.035123 -0.032058
0.89405 3.71081 10.83523 -0.062425 0.497774 -0.563129
3.40850 3.60253 5.35461 -0.014744 0.018124 -0.090314
3.35047 3.37992 12.57216 0.042967 -0.035811 -0.141609
1.23929 6.13935 8.94711 -0.099427 -0.207544 0.200470
3.68274 6.07182 7.18273 -0.022650 -0.000773 0.027000
3.27480 5.74436 14.51248 -0.138084 -0.000593 -0.297766
1.08982 8.71998 3.43246 -0.000680 -0.011113 -0.049177
0.84398 8.52481 10.85858 0.463098 -0.220707 -0.017879
3.48793 8.48349 5.35145 -0.013365 -0.031429 -0.097009
3.36370 8.16133 12.64077 0.047886 -0.045462 -0.086951
6.07189 1.67656 9.05853 0.016730 -0.042553 -0.213168
8.45604 0.95268 7.21879 0.069380 -0.031165 -0.117305
7.92287 1.19563 14.45393 -0.017960 0.015511 0.033239
5.79779 3.58460 3.47826 0.035902 -0.019165 -0.024976
5.83046 4.12716 10.79817 -0.300337 0.842982 -0.235789
8.23616 3.37556 5.37470 0.017558 0.058896 -0.095676
8.15367 3.44191 12.55546 0.054380 0.079384 -0.025629
6.14379 6.60354 9.02142 -0.063797 -0.081448 0.107026
8.51838 5.88055 7.14556 0.053206 0.020309 0.014803
7.99161 6.40749 15.24328 0.063028 0.068974 0.013431
5.86898 8.46188 3.45629 0.037954 -0.001050 -0.008278
5.73321 9.00119 10.85066 0.324516 -0.657190 0.558295
8.33456 8.27454 5.30321 0.004041 0.005035 -0.120872
8.18651 8.35036 12.75754 0.017794 0.000990 0.043812
9.40769 3.76910 15.24560 0.052551 0.113944 -0.058040
5.26371 2.09862 15.20802 0.089740 -0.023809 -0.016975
5.60377 4.95035 16.35344 0.389943 -0.168943 -0.385788
0.68013 0.15666 2.41968 -0.010020 -0.017704 0.021509
0.77674 0.28839 10.27115 -0.110793 -0.022193 -0.008142
2.92021 2.35439 6.28671 0.004846 0.004563 0.040045
2.94486 1.82132 12.93810 -0.066417 -0.061594 -0.076893
1.48725 2.62644 2.51923 0.005757 0.040032 0.013204
1.50449 2.70336 9.72062 -0.028855 -0.157242 -0.067001
4.05737 4.77897 6.27447 0.023447 -0.070655 -0.004307
3.49504 4.24619 13.94775 -0.059846 0.051639 -0.019234
4.51547 3.01862 4.31122 0.028451 -0.022160 0.015201
4.35234 3.66185 11.25916 -0.518664 -0.654543 1.265028
2.15280 4.25210 4.55288 -0.036598 0.019931 0.023071
1.91779 3.96489 12.03391 0.023701 0.005636 0.015210
2.58763 0.69299 8.34567 0.017561 -0.004833 -0.009307
1.46535 0.70028 14.91951 -0.120075 -0.006625 0.014917
0.11914 1.41836 7.87318 -0.029087 0.024601 -0.014333
8.72522 2.25811 15.42732 -0.003026 -0.047236 0.038074
0.47749 5.07869 2.56876 -0.005306 -0.016560 0.026785
0.67346 5.14452 10.10211 -0.267538 0.151016 -0.440273
2.98699 7.24018 6.28258 -0.014275 0.046068 -0.003315
3.74088 6.71023 13.26317 0.098344 -0.019468 0.045751
1.59822 7.43957 2.49717 0.002949 0.001057 0.023033
1.38621 7.59228 9.65365 -0.047875 0.127076 0.021386
4.09230 9.67716 6.28416 0.019804 -0.024485 0.027536
3.65422 9.19982 13.85325 0.028267 0.002877 -0.002293
4.62673 7.89546 4.34654 0.010772 0.003145 0.034997
4.26854 8.48829 11.32903 0.130668 -0.076833 0.012298
2.25809 9.11915 4.50065 -0.015663 0.025636 0.035153
1.81403 8.40033 12.17055 0.033859 -0.104175 0.010696
2.68258 5.63446 8.39551 0.056804 0.020952 -0.061521
0.26254 6.26723 7.65904 -0.008062 0.061341 -0.071018
9.00552 5.24217 15.91398 0.066627 0.087053 0.056689
5.41966 9.63397 2.44706 0.011400 -0.016201 0.015312
5.59094 0.79048 10.34187 0.078763 -0.056905 0.248624
7.94797 1.90773 6.00750 -0.025209 0.021288 0.045297
7.64327 1.95657 13.02712 -0.002911 0.019458 0.001852
6.32127 2.31611 2.53522 -0.017182 0.024292 0.011811
6.40232 3.17232 9.60885 0.082542 -0.057656 0.189949
8.54868 4.34355 6.64167 -0.011937 -0.086149 -0.029001
8.97589 4.18299 13.72562 0.041694 -0.040581 0.004287
9.48451 3.21744 4.35364 0.049024 -0.033787 0.005105
9.20524 3.18990 11.41077 1.092583 -0.327316 -1.726409
6.96219 3.95791 4.55639 -0.038769 0.012470 0.019136
6.86423 4.24942 12.05072 0.031346 0.000550 0.013223
7.37668 0.95853 8.42851 -0.088461 0.025393 0.084721
6.50545 0.98177 15.26284 -0.115023 -0.043123 -0.060721
4.93530 1.82047 7.91530 0.075221 0.015363 0.089677
3.82144 1.43333 15.51336 -0.002637 -0.018277 -0.068641
5.38295 4.77343 2.47535 -0.005474 -0.004380 -0.003911
5.71103 5.65066 10.26152 -0.193818 0.065962 -0.337433
8.03299 6.78748 5.88898 -0.031708 0.037526 0.007567
8.16394 7.00807 13.70844 0.189478 0.041109 0.037075
6.36138 7.17899 2.51733 0.011391 0.019812 0.016024
6.30128 8.10329 9.62575 -0.000813 0.123704 -0.048041
8.65088 9.21306 6.59520 0.011614 -0.022334 0.025353
8.62804 9.54155 13.91400 0.026516 -0.029272 -0.018046
9.58184 8.14126 4.28272 0.058471 -0.027414 0.020796
9.10970 8.08260 11.38462 -0.693169 0.442402 1.655237
7.06457 8.87128 4.48811 -0.052816 0.040710 0.003360
6.74099 8.83644 12.16344 -0.014772 0.026283 -0.013241
7.54638 6.06967 8.42733 -0.023169 -0.007404 -0.000127
6.56042 5.65111 15.22675 -0.045070 -0.330285 -0.171381
5.05150 6.64868 7.82851 0.009021 0.021722 -0.041126
4.19060 5.70621 15.89380 0.012532 0.096925 0.284799
5.41501 3.34037 16.21786 0.273520 -0.071407 -0.126749
5.27548 2.62177 13.64033 0.040294 -0.189699 0.018683
8.08350 7.59086 16.37769 -0.022071 -0.031202 -0.127158
1.18539 3.56332 15.76276 0.020018 0.013745 -0.026474
1.77018 6.30004 14.79431 0.046126 0.073423 0.184107
6.35503 5.00994 17.83861 -0.270743 0.453868 -0.256393
4.02663 6.28626 18.43210 -0.595856 0.367450 -1.281866
0.98784 1.10046 2.51593 0.003421 -0.015427 -0.014725
1.92887 2.91052 1.70251 0.007627 -0.015620 -0.006899
0.91756 5.97300 2.56970 0.010309 0.009677 -0.012510
2.02938 7.68826 1.66312 0.000680 -0.016304 0.003141
5.75480 0.82636 2.53414 0.003770 -0.013853 -0.029395
6.69750 2.58163 1.68004 0.000283 -0.011634 0.000108
5.75744 5.69562 2.54052 0.013638 0.016767 -0.012591
6.75099 7.43171 1.66419 0.004467 -0.020205 0.002702
5.99523 2.20990 13.11188 -0.016327 -0.011608 -0.073920
0.78377 0.14094 14.50155 -0.065206 -0.039496 -0.016069
7.49162 8.35915 16.28333 0.083768 -0.094100 0.016245
1.44951 2.62165 15.80324 0.036959 -0.042417 0.009885
1.18728 5.97094 15.50193 0.230866 -0.066691 0.143683
7.31790 5.19005 17.85645 -0.357714 0.128339 -0.129388
4.90628 5.98251 18.72152 0.001135 0.098741 -0.238474
4.00851 6.32269 17.39279 -0.024873 0.051232 2.485046
-----------------------------------------------------------------------------------
total drift: 0.032945 0.094200 0.068347
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2536035084 eV
energy without entropy= -846.2651994131 energy(sigma->0) = -846.25746881
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.633 0.993 0.509 2.135
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.605 0.928 0.475 2.008
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.963 0.491 2.074
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.621 0.980 0.511 2.112
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.478 2.051
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.130
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.947 0.471 2.037
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.439 1.941
29 0.624 0.960 0.477 2.061
30 0.629 0.982 0.499 2.111
31 0.617 0.944 0.470 2.031
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.235 2.982 0.006 4.223
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 3.006 0.006 4.247
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 1.237 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.974 0.010 4.223
46 1.230 3.004 0.005 4.240
47 1.236 2.963 0.006 4.205
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 1.234 2.986 0.006 4.225
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 2.991 0.007 4.239
56 1.235 2.991 0.006 4.231
57 1.232 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.196
63 1.240 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 1.243 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
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 4.242
76 1.240 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.245 2.973 0.008 4.225
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.973 0.005 4.207
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.240 2.991 0.006 4.237
93 1.231 3.007 0.005 4.242
94 1.234 2.979 0.005 4.218
95 1.233 3.001 0.005 4.240
96 1.246 2.981 0.011 4.238
97 1.244 2.951 0.011 4.205
98 1.246 2.958 0.011 4.215
99 1.240 2.967 0.010 4.217
100 1.241 2.950 0.010 4.201
101 1.247 2.920 0.013 4.180
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 0.155
112 0.151 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.148 0.006 0.000 0.154
116 0.155 0.006 0.000 0.161
117 0.136 0.005 0.000 0.142
--------------------------------------------------
tot 108.10 239.32 16.12 363.54
total amount of memory used by VASP MPI-rank0 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. 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): 1016.392
User time (sec): 837.539
System time (sec): 178.853
Elapsed time (sec): 1017.063
Maximum memory used (kb): 943272.
Average memory used (kb): N/A
Minor page faults: 288651
Major page faults: 0
Voluntary context switches: 22420