iterations/neb0_image04_iter9_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 22:13:01
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.347 0.536- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.327 0.592 0.617- 39 1.63 51 1.65 99 1.66 94 1.69
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.840 0.539- 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 0.818 0.657 0.651- 92 1.63 97 1.63 82 1.65 62 1.68
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.856 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 1.68
30 0.543 0.214 0.649- 95 1.61 78 1.61 96 1.64 76 1.66
31 0.572 0.508 0.700- 92 1.64 95 1.67 100 1.78 94 1.84
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.187 0.552- 3 1.64 7 1.65
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.357 0.437 0.595- 10 1.63 7 1.63
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.67
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.152 0.071 0.638- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.68
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.377 0.688 0.563- 14 1.62 10 1.65
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.63
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.865 0.520- 12 1.63 14 1.63
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.924 0.538 0.679- 29 1.67 24 1.68
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.921 0.428 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.704 0.436 0.515- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 17 1.65 30 1.66
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.150 0.662- 30 1.61 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.718 0.586- 28 1.65 24 1.65
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.671 0.578 0.651- 24 1.63 31 1.64
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.414 0.599 0.679- 10 1.69 31 1.84
95 0.567 0.338 0.694- 30 1.61 31 1.67
96 0.542 0.268 0.583- 110 0.98 30 1.64
97 0.829 0.779 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.167 0.646 0.627- 114 0.98 10 1.66
100 0.669 0.499 0.764- 115 1.03 31 1.78
101 0.404 0.661 0.781- 117 1.04 116 1.23
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.227 0.560- 96 0.98
111 0.082 0.014 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.121 0.612 0.661- 99 0.98
115 0.769 0.526 0.771- 100 1.03
116 0.501 0.605 0.806- 101 1.23
117 0.367 0.685 0.741- 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
0.303288340 0.088384360 0.608918710
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343398430 0.347014660 0.536483510
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.326949730 0.592132510 0.617179860
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.343877380 0.839651570 0.539015750
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813778780 0.121250240 0.616654530
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836708590 0.352835620 0.535892060
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.818480980 0.657005120 0.650982690
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839578250 0.855599550 0.544631540
0.965351420 0.386753960 0.650727330
0.543236690 0.213903680 0.649387610
0.572385500 0.508172700 0.699777710
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.301676970 0.186815340 0.552268310
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357288900 0.437308220 0.594666320
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196401250 0.406743980 0.513570190
0.265553040 0.071117070 0.356231120
0.151691520 0.071058080 0.637518580
0.012226590 0.145558030 0.336063180
0.896715730 0.229981230 0.658297810
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.377260880 0.687655330 0.562734090
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375469930 0.944311310 0.591476270
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.184944730 0.864583590 0.519546740
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.923655710 0.538298820 0.678947610
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784006990 0.200414290 0.556029490
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920944450 0.427995970 0.585901180
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704162790 0.435757040 0.514524670
0.757023620 0.098367930 0.359767150
0.668080260 0.097853360 0.650928790
0.506479600 0.186823210 0.337860890
0.393648980 0.150379760 0.662308250
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.834619240 0.718027890 0.585504250
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886395390 0.977863750 0.593585400
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691535210 0.906670620 0.519221060
0.774439330 0.622893030 0.359716800
0.671404230 0.578314370 0.651486210
0.518404930 0.682313640 0.334156250
0.414212090 0.598984690 0.679225100
0.567463650 0.337964820 0.693706660
0.541607550 0.268418520 0.582983920
0.828663840 0.778748040 0.698619180
0.120944870 0.366190870 0.673432510
0.167158120 0.645543920 0.626592980
0.668675800 0.498633760 0.764197990
0.404473550 0.661124090 0.781489970
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
0.614735220 0.227291730 0.559777530
0.081874930 0.014083850 0.619177170
0.767666280 0.857027640 0.694689680
0.148697290 0.269737080 0.675017440
0.120665580 0.612455870 0.660996700
0.769414020 0.525782440 0.770916130
0.501217330 0.605042420 0.806271780
0.366715420 0.684812900 0.740971360
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
0.30328834 0.08838436 0.60891871
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34339843 0.34701466 0.53648351
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.32694973 0.59213251 0.61717986
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34387738 0.83965157 0.53901575
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81377878 0.12125024 0.61665453
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83670859 0.35283562 0.53589206
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81848098 0.65700512 0.65098269
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83957825 0.85559955 0.54463154
0.96535142 0.38675396 0.65072733
0.54323669 0.21390368 0.64938761
0.57238550 0.50817270 0.69977771
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30167697 0.18681534 0.55226831
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35728890 0.43730822 0.59466632
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19640125 0.40674398 0.51357019
0.26555304 0.07111707 0.35623112
0.15169152 0.07105808 0.63751858
0.01222659 0.14555803 0.33606318
0.89671573 0.22998123 0.65829781
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37726088 0.68765533 0.56273409
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37546993 0.94431131 0.59147627
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18494473 0.86458359 0.51954674
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92365571 0.53829882 0.67894761
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78400699 0.20041429 0.55602949
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92094445 0.42799597 0.58590118
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70416279 0.43575704 0.51452467
0.75702362 0.09836793 0.35976715
0.66808026 0.09785336 0.65092879
0.50647960 0.18682321 0.33786089
0.39364898 0.15037976 0.66230825
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83461924 0.71802789 0.58550425
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88639539 0.97786375 0.59358540
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69153521 0.90667062 0.51922106
0.77443933 0.62289303 0.35971680
0.67140423 0.57831437 0.65148621
0.51840493 0.68231364 0.33415625
0.41421209 0.59898469 0.67922510
0.56746365 0.33796482 0.69370666
0.54160755 0.26841852 0.58298392
0.82866384 0.77874804 0.69861918
0.12094487 0.36619087 0.67343251
0.16715812 0.64554392 0.62659298
0.66867580 0.49863376 0.76419799
0.40447355 0.66112409 0.78148997
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
0.61473522 0.22729173 0.55977753
0.08187493 0.01408385 0.61917717
0.76766628 0.85702764 0.69468968
0.14869729 0.26973708 0.67501744
0.12066558 0.61245587 0.66099670
0.76941402 0.52578244 0.77091613
0.50121733 0.60504242 0.80627178
0.36671542 0.68481290 0.74097136
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.95533864 0.86124549 14.26555268
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34618419 3.38142189 12.56856400
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.18590279 5.76992866 14.45909226
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35085123 8.18183359 12.62788851
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92972084 1.18150114 14.44678500
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15315625 3.43814319 12.55470770
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.97554058 6.40206813 15.25101415
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18111913 8.33723581 12.75945344
9.40669315 3.76865435 15.24503165
5.29347214 2.08434591 15.21364512
5.57750748 4.95179740 16.39416826
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.93963693 1.82038845 12.93836524
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48153737 4.26127123 13.93165225
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91379663 3.96344350 12.03175807
2.58763380 0.69298749 8.34566869
1.47813071 0.69241267 14.93558129
0.11913981 1.41836402 7.87318064
8.73788502 2.24101070 15.42239044
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.67615074 6.70073359 13.18355419
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65869915 9.20167158 13.85691678
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80216063 8.42477917 12.17177477
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.00039681 5.24535596 15.90616734
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.63961499 1.95290097 13.02648096
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97397742 4.17052969 13.72630536
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86158756 4.24615604 12.05411932
7.37668040 0.95852859 8.42850966
6.50998784 0.95351445 15.24975139
4.93529930 1.82046514 7.91529682
3.83584163 1.46534850 15.51634574
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.13279695 6.99669353 13.71700621
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63732033 9.52861730 13.90632880
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73854038 8.83488866 12.16414484
7.54638465 6.06966901 8.42733008
6.54237767 5.63528028 15.26281045
5.05150353 6.64868245 7.82850569
4.03621515 5.83669849 15.91266829
5.52954739 3.29323735 16.25193764
5.27759728 2.61555595 13.65796072
8.07476563 7.58837010 16.36702659
1.17852552 3.56828102 15.77696135
1.62884221 6.29038653 14.67961983
6.51579097 4.85884692 17.90338597
3.94131970 6.44220469 18.30849694
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
5.99017670 2.21480335 13.11428884
0.79781552 0.13723754 14.50588460
7.48038589 8.35115157 16.27496752
1.44895398 2.62840442 15.81409258
1.17580402 5.96796598 15.48561917
7.49741642 5.12339235 18.06077640
4.88402205 5.89572695 18.88907725
3.57339240 6.67303604 17.35923991
--------------------------------------------------------------------------------------------------------
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 426161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12095. 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 1357 (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) : 0.4222518E+04 (-0.2384586E+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 = 45931.22826024
-Hartree energ DENC = -76062.36699677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.70502426
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02657156
eigenvalues EBANDS = -1918.13507610
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.51769960 eV
energy without entropy = 4222.49112803 energy(sigma->0) = 4222.50884241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4649591E+04 (-0.4553733E+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 = 45931.22826024
-Hartree energ DENC = -76062.36699677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.70502426
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01188593
eigenvalues EBANDS = -6567.71119294
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.07310288 eV
energy without entropy = -427.08498881 energy(sigma->0) = -427.07706486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126570E+03 (-0.5103323E+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 = 45931.22826024
-Hartree energ DENC = -76062.36699677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.70502426
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01488087
eigenvalues EBANDS = -7080.37122980
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.73014480 eV
energy without entropy = -939.74502566 energy(sigma->0) = -939.73510509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1231566E+02 (-0.1226834E+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 = 45931.22826024
-Hartree energ DENC = -76062.36699677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.70502426
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01477992
eigenvalues EBANDS = -7092.68678824
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.04580419 eV
energy without entropy = -952.06058411 energy(sigma->0) = -952.05073083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4076323E+00 (-0.4071175E+00)
number of electron 559.9999842 magnetization
augmentation part 51.8397274 magnetization
Broyden mixing:
rms(total) = 0.81006E+01 rms(broyden)= 0.80950E+01
rms(prec ) = 0.84141E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.22826024
-Hartree energ DENC = -76062.36699677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.70502426
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01468070
eigenvalues EBANDS = -7093.09432137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.45343653 eV
energy without entropy = -952.46811723 energy(sigma->0) = -952.45833010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081163E+03 (-0.4722734E+02)
number of electron 559.9999871 magnetization
augmentation part 42.1372921 magnetization
Broyden mixing:
rms(total) = 0.37511E+01 rms(broyden)= 0.37488E+01
rms(prec ) = 0.37838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1279
1.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.22826024
-Hartree energ DENC = -77368.42683549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.46925193
PAW double counting = 45748.31748587 -45351.59810343
entropy T*S EENTRO = 0.01234904
eigenvalues EBANDS = -5739.05673550
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.33715634 eV
energy without entropy = -844.34950538 energy(sigma->0) = -844.34127269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.4590218E+00 (-0.1428805E+01)
number of electron 559.9999872 magnetization
augmentation part 41.4971502 magnetization
Broyden mixing:
rms(total) = 0.14603E+01 rms(broyden)= 0.14601E+01
rms(prec ) = 0.14884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
1.2738 1.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.22826024
-Hartree energ DENC = -77570.53202980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.06789725
PAW double counting = 65060.15468251 -64662.98908656
entropy T*S EENTRO = 0.01253893
eigenvalues EBANDS = -5547.53756807
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.87813450 eV
energy without entropy = -843.89067344 energy(sigma->0) = -843.88231415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3210785E+00 (-0.9395735E-01)
number of electron 559.9999871 magnetization
augmentation part 41.6932546 magnetization
Broyden mixing:
rms(total) = 0.59719E+00 rms(broyden)= 0.59717E+00
rms(prec ) = 0.61434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5607
1.0850 1.0850 2.5123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.22826024
-Hartree energ DENC = -77669.70034230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.03980502
PAW double counting = 75021.36205660 -74624.26762418
entropy T*S EENTRO = 0.01235794
eigenvalues EBANDS = -5451.94874027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.55705597 eV
energy without entropy = -843.56941391 energy(sigma->0) = -843.56117528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3416051E-01 (-0.4105827E-01)
number of electron 559.9999871 magnetization
augmentation part 41.6248493 magnetization
Broyden mixing:
rms(total) = 0.87027E-01 rms(broyden)= 0.86983E-01
rms(prec ) = 0.97413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4910
2.5142 1.0329 1.0329 1.3839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.22826024
-Hartree energ DENC = -77795.04137724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.83306905
PAW double counting = 82855.85553655 -82459.30072566
entropy T*S EENTRO = 0.01238082
eigenvalues EBANDS = -5331.82721021
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.52289546 eV
energy without entropy = -843.53527628 energy(sigma->0) = -843.52702240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4904744E-02 (-0.6581421E-02)
number of electron 559.9999872 magnetization
augmentation part 41.5853161 magnetization
Broyden mixing:
rms(total) = 0.58471E-01 rms(broyden)= 0.58443E-01
rms(prec ) = 0.67027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
2.5519 1.6770 1.0250 1.0250 0.6788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.22826024
-Hartree energ DENC = -77817.69970089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.33021739
PAW double counting = 82368.98197658 -81972.39420121
entropy T*S EENTRO = 0.01237792
eigenvalues EBANDS = -5309.70390123
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.52780021 eV
energy without entropy = -843.54017813 energy(sigma->0) = -843.53192618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.1139562E-02 (-0.7094763E-03)
number of electron 559.9999872 magnetization
augmentation part 41.5961676 magnetization
Broyden mixing:
rms(total) = 0.32110E-01 rms(broyden)= 0.32107E-01
rms(prec ) = 0.41343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
2.5090 2.2646 1.0162 1.0162 1.0080 1.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.22826024
-Hartree energ DENC = -77830.31554943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.47164602
PAW double counting = 82158.01813348 -81761.35093887
entropy T*S EENTRO = 0.01238680
eigenvalues EBANDS = -5297.30776987
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.52666064 eV
energy without entropy = -843.53904744 energy(sigma->0) = -843.53078958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.4497528E-03 (-0.6255165E-03)
number of electron 559.9999871 magnetization
augmentation part 41.5971296 magnetization
Broyden mixing:
rms(total) = 0.11453E-01 rms(broyden)= 0.11442E-01
rms(prec ) = 0.21099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
2.9543 2.5132 1.1456 1.1456 0.9018 0.9304 0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.22826024
-Hartree energ DENC = -77847.71073370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.61127941
PAW double counting = 81852.81987153 -81456.08961367
entropy T*S EENTRO = 0.01242944
eigenvalues EBANDS = -5280.11487514
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.52621089 eV
energy without entropy = -843.53864033 energy(sigma->0) = -843.53035404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.1814471E-02 (-0.3924416E-03)
number of electron 559.9999871 magnetization
augmentation part 41.6016014 magnetization
Broyden mixing:
rms(total) = 0.12866E-01 rms(broyden)= 0.12861E-01
rms(prec ) = 0.17388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5057
3.0980 2.5460 1.1639 1.1639 1.1532 1.1532 0.8836 0.8836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.22826024
-Hartree energ DENC = -77861.52125229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.69273653
PAW double counting = 81758.98402868 -81362.20965383
entropy T*S EENTRO = 0.01243838
eigenvalues EBANDS = -5266.43175406
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.52802536 eV
energy without entropy = -843.54046375 energy(sigma->0) = -843.53217149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3514650E-02 (-0.2668489E-03)
number of electron 559.9999871 magnetization
augmentation part 41.6004698 magnetization
Broyden mixing:
rms(total) = 0.86523E-02 rms(broyden)= 0.86436E-02
rms(prec ) = 0.11748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6016
3.4590 2.4412 2.2655 1.1438 1.1438 0.8938 1.0230 1.0220 1.0220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.22826024
-Hartree energ DENC = -77870.00956265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.72306482
PAW double counting = 81809.14335729 -81412.37033485
entropy T*S EENTRO = 0.01244654
eigenvalues EBANDS = -5257.97594239
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.53154001 eV
energy without entropy = -843.54398655 energy(sigma->0) = -843.53568886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4598896E-02 (-0.1129469E-03)
number of electron 559.9999871 magnetization
augmentation part 41.5991957 magnetization
Broyden mixing:
rms(total) = 0.36187E-02 rms(broyden)= 0.36126E-02
rms(prec ) = 0.53416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7137
4.8219 2.7510 2.4696 1.0862 1.0862 1.0906 1.0906 0.8771 0.9320 0.9320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.22826024
-Hartree energ DENC = -77879.31799251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.75507032
PAW double counting = 81898.05085965 -81501.28392840
entropy T*S EENTRO = 0.01246535
eigenvalues EBANDS = -5248.69804454
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.53613891 eV
energy without entropy = -843.54860426 energy(sigma->0) = -843.54029402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2020525E-02 (-0.4081534E-04)
number of electron 559.9999871 magnetization
augmentation part 41.5981354 magnetization
Broyden mixing:
rms(total) = 0.33697E-02 rms(broyden)= 0.33682E-02
rms(prec ) = 0.40541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7113
5.3632 2.8033 2.4696 1.0129 1.0129 1.0276 1.0276 1.1750 1.1275 0.8526
0.9520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.22826024
-Hartree energ DENC = -77883.55391873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.76216646
PAW double counting = 81906.02966388 -81509.26570905
entropy T*S EENTRO = 0.01246638
eigenvalues EBANDS = -5244.46825960
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.53815943 eV
energy without entropy = -843.55062581 energy(sigma->0) = -843.54231489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.9693133E-03 (-0.1565926E-04)
number of electron 559.9999871 magnetization
augmentation part 41.5980581 magnetization
Broyden mixing:
rms(total) = 0.23039E-02 rms(broyden)= 0.23025E-02
rms(prec ) = 0.27696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7316
5.7144 2.7893 2.4317 1.4358 1.2865 1.2865 1.0567 1.0567 0.8720 0.8720
0.9891 0.9891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.22826024
-Hartree energ DENC = -77884.67263974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.75947904
PAW double counting = 81897.51214577 -81500.74901425
entropy T*S EENTRO = 0.01246207
eigenvalues EBANDS = -5243.34699287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.53912875 eV
energy without entropy = -843.55159082 energy(sigma->0) = -843.54328277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.7556159E-03 (-0.3024022E-05)
number of electron 559.9999871 magnetization
augmentation part 41.5983420 magnetization
Broyden mixing:
rms(total) = 0.11621E-02 rms(broyden)= 0.11618E-02
rms(prec ) = 0.15187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8551
6.9030 3.1596 2.5198 2.3638 0.9604 0.9604 1.1736 1.1736 1.0171 1.0171
1.0642 0.8737 0.9303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.22826024
-Hartree energ DENC = -77885.34645527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.75548260
PAW double counting = 81885.47571191 -81488.71231709
entropy T*S EENTRO = 0.01246266
eigenvalues EBANDS = -5242.67020039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.53988436 eV
energy without entropy = -843.55234702 energy(sigma->0) = -843.54403858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.4630878E-03 (-0.2722243E-05)
number of electron 559.9999871 magnetization
augmentation part 41.5986122 magnetization
Broyden mixing:
rms(total) = 0.67669E-03 rms(broyden)= 0.67627E-03
rms(prec ) = 0.83507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8820
7.2418 3.3588 2.6578 2.4385 1.2826 1.2826 0.9874 0.9874 1.2294 1.0460
1.0460 0.8682 0.8682 1.0534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.22826024
-Hartree energ DENC = -77885.90931651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.75299889
PAW double counting = 81882.93829598 -81486.17546245
entropy T*S EENTRO = 0.01246211
eigenvalues EBANDS = -5242.10475670
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.54034745 eV
energy without entropy = -843.55280956 energy(sigma->0) = -843.54450149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.1389768E-03 (-0.3035172E-05)
number of electron 559.9999871 magnetization
augmentation part 41.5984220 magnetization
Broyden mixing:
rms(total) = 0.60530E-03 rms(broyden)= 0.60421E-03
rms(prec ) = 0.66833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8343
7.4448 3.5351 2.7756 2.4627 1.2530 1.2530 0.9817 0.9817 1.1702 1.1702
0.9783 0.9783 0.9038 0.8132 0.8132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.22826024
-Hartree energ DENC = -77886.04612810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.75570258
PAW double counting = 81882.25602651 -81485.49304288
entropy T*S EENTRO = 0.01246375
eigenvalues EBANDS = -5241.97093950
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.54048643 eV
energy without entropy = -843.55295017 energy(sigma->0) = -843.54464101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2879515E-04 (-0.4860298E-06)
number of electron 559.9999871 magnetization
augmentation part 41.5985298 magnetization
Broyden mixing:
rms(total) = 0.56917E-03 rms(broyden)= 0.56911E-03
rms(prec ) = 0.60864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7895
7.3976 3.5517 2.8269 2.4355 1.4507 1.2597 1.2597 1.0380 1.0380 0.9230
0.9230 0.8412 0.9531 0.9531 0.8903 0.8903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.22826024
-Hartree energ DENC = -77886.06247408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.75516849
PAW double counting = 81881.84449433 -81485.08080697
entropy T*S EENTRO = 0.01246386
eigenvalues EBANDS = -5241.95479208
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.54051522 eV
energy without entropy = -843.55297909 energy(sigma->0) = -843.54466984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1334020E-04 (-0.1472675E-06)
number of electron 559.9999871 magnetization
augmentation part 41.5985475 magnetization
Broyden mixing:
rms(total) = 0.37416E-03 rms(broyden)= 0.37411E-03
rms(prec ) = 0.40470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8938
7.8145 4.4870 2.9046 2.4715 2.0868 1.3201 1.3201 1.0360 1.0360 0.9801
0.9801 0.9942 0.9942 1.0664 0.9677 0.8676 0.8676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.22826024
-Hartree energ DENC = -77886.06499454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.75555617
PAW double counting = 81882.68776826 -81485.92379352
entropy T*S EENTRO = 0.01246418
eigenvalues EBANDS = -5241.95296033
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.54052856 eV
energy without entropy = -843.55299274 energy(sigma->0) = -843.54468329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1572242E-04 (-0.2005781E-06)
number of electron 559.9999871 magnetization
augmentation part 41.5985355 magnetization
Broyden mixing:
rms(total) = 0.11369E-03 rms(broyden)= 0.11346E-03
rms(prec ) = 0.13207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8661
7.9356 4.6027 2.8658 2.5114 2.2600 1.0618 1.0618 0.9866 0.9866 1.3202
1.0983 1.0983 1.1025 1.1025 0.9955 0.8443 0.8777 0.8777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.22826024
-Hartree energ DENC = -77886.09982427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.75592702
PAW double counting = 81883.28186083 -81486.51754579
entropy T*S EENTRO = 0.01246472
eigenvalues EBANDS = -5241.91885801
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.54054428 eV
energy without entropy = -843.55300900 energy(sigma->0) = -843.54469919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1651890E-05 (-0.6105466E-07)
number of electron 559.9999871 magnetization
augmentation part 41.5985355 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.22826024
-Hartree energ DENC = -77886.11707961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.75619518
PAW double counting = 81883.55275189 -81486.78851896
entropy T*S EENTRO = 0.01246481
eigenvalues EBANDS = -5241.90179048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.54054594 eV
energy without entropy = -843.55301075 energy(sigma->0) = -843.54470087
--------------------------------------------------------------------------------------------------------
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 -90.2715 2 -90.2827 3 -90.2040 4 -89.9686 5 -90.0286
6 -90.2205 7 -90.3469 8 -90.1603 9 -90.2276 10 -90.1521
11 -89.9420 12 -90.3775 13 -90.2083 14 -90.2391 15 -90.4203
16 -90.2630 17 -91.1280 18 -89.9834 19 -90.3457 20 -90.1915
21 -90.4057 22 -90.2106 23 -90.1589 24 -90.5979 25 -89.9629
26 -90.5277 27 -90.1863 28 -91.1696 29 -90.7364 30 -90.5075
31 -91.3157 32 -75.4627 33 -76.2600 34 -76.1426 35 -75.9920
36 -76.4776 37 -76.0838 38 -76.1363 39 -75.8422 40 -76.0687
41 -76.1973 42 -76.0767 43 -75.7154 44 -76.1687 45 -76.2751
46 -76.1704 47 -76.6493 48 -75.4919 49 -75.9543 50 -76.0958
51 -76.0531 52 -76.4489 53 -76.1825 54 -76.1508 55 -76.1995
56 -76.0570 57 -76.2663 58 -76.0569 59 -76.3124 60 -76.0996
61 -76.0562 62 -76.4388 63 -75.4929 64 -76.4619 65 -76.1250
66 -76.8736 67 -76.5291 68 -76.3891 69 -76.1083 70 -76.5412
71 -76.0788 72 -76.3193 73 -76.0630 74 -76.4959 75 -76.2449
76 -76.7353 77 -76.2647 78 -76.3502 79 -75.5206 80 -76.0696
81 -76.0833 82 -76.5029 83 -76.5161 84 -76.2038 85 -76.1500
86 -76.8925 87 -76.0558 88 -76.4882 89 -76.0457 90 -76.4402
91 -76.1557 92 -76.2826 93 -76.1670 94 -75.9853 95 -76.4845
96 -76.4575 97 -76.2849 98 -76.3224 99 -75.9905 100 -75.8815
101 -74.4280 102 -38.9508 103 -40.6913 104 -38.9887 105 -40.6500
106 -38.9646 107 -40.7365 108 -38.9964 109 -40.7226 110 -40.4288
111 -40.2826 112 -40.5441 113 -40.2011 114 -39.9981 115 -39.6804
116 -38.0947 117 -38.4095
E-fermi : -0.9433 XC(G=0): -6.1595 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.8083 2.00000
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260 -3.0308 2.00000
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262 -3.0067 2.00000
263 -2.9704 2.00000
264 -2.9635 2.00000
265 -2.9113 2.00000
266 -2.8804 2.00000
267 -2.8473 2.00000
268 -2.8239 2.00000
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270 -2.7355 2.00000
271 -2.7217 2.00000
272 -2.6779 2.00000
273 -2.6422 2.00000
274 -2.6165 2.00000
275 -2.5806 2.00000
276 -2.5157 2.00000
277 -2.4525 2.00000
278 -2.4412 2.00000
279 -1.4430 2.00233
280 -1.1108 1.99805
281 2.3057 -0.00000
282 3.0350 -0.00000
283 3.1497 -0.00000
284 3.5959 -0.00000
285 3.7841 -0.00000
286 4.3790 -0.00000
287 4.4244 0.00000
288 4.4536 0.00000
289 4.5293 0.00000
290 4.6142 0.00000
291 4.7776 0.00000
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293 4.9786 0.00000
294 5.1442 0.00000
295 5.2081 0.00000
296 5.2383 0.00000
297 5.3107 0.00000
298 5.3466 0.00000
299 5.3980 0.00000
300 5.4338 0.00000
301 5.4756 0.00000
302 5.5487 0.00000
303 5.6993 0.00000
304 5.7174 0.00000
305 5.7910 0.00000
306 5.8498 0.00000
307 5.9170 0.00000
308 5.9417 0.00000
309 5.9853 0.00000
310 6.0529 0.00000
311 6.1670 0.00000
312 6.2129 0.00000
313 6.2419 0.00000
314 6.2444 0.00000
315 6.2680 0.00000
316 6.3091 0.00000
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318 6.3646 0.00000
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320 6.4175 0.00000
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323 6.5510 0.00000
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327 6.6762 0.00000
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330 6.7944 0.00000
331 6.8110 0.00000
332 6.8209 0.00000
333 6.8686 0.00000
334 6.8868 0.00000
335 6.8966 0.00000
336 6.9064 0.00000
337 6.9496 0.00000
338 6.9676 0.00000
339 7.0219 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8860 2.00000
3 -21.7648 2.00000
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5 -21.5884 2.00000
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334 6.9344 0.00000
335 6.9444 0.00000
336 6.9721 0.00000
337 6.9884 0.00000
338 7.0058 0.00000
339 7.0384 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
19.206 26.801 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.801 37.404 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.987 -0.000
-0.001 -0.001 0.000 -0.000 4.283 0.000 -0.000 7.987
-0.003 -0.005 7.987 -0.000 0.000 14.906 -0.001 0.000
-0.001 -0.002 -0.000 7.987 -0.000 -0.001 14.905 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.358 -7.079 0.199 0.013 0.077 -0.081 -0.006 -0.034
-7.079 3.882 -0.118 -0.008 -0.043 0.047 0.004 0.020
0.199 -0.118 5.980 0.060 -0.120 -1.969 -0.016 0.046
0.013 -0.008 0.060 6.441 0.021 -0.016 -2.148 -0.009
0.077 -0.043 -0.120 0.021 5.978 0.046 -0.009 -1.966
-0.081 0.047 -1.969 -0.016 0.046 0.668 0.005 -0.018
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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 57536.46187 57578.75652-69184.17856 -38.93005 336.93640 -122.58008
Hartree 67529.85941 67277.02310-56920.71334 15.86588 397.66377 -84.58087
E(xc) -2608.63960 -2607.14451 -2608.47040 0.60239 -0.22553 -0.16329
Local ************************118201.53695 36.00017 -758.11980 178.45695
n-local -797.48810 -792.15633 -780.50070 -11.03543 -5.73176 0.51491
augment 335.20572 331.31585 329.70710 0.78072 2.17640 1.53893
Kinetic 10522.05478 10463.26893 10432.67855 10.95823 33.86309 17.79955
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -30.7106695 -28.6833836 -46.3432173 14.2419204 6.5625718 -9.0139133
in kB -22.1191028 -20.6589672 -33.3783147 10.2576241 4.7266374 -6.4921956
external PRESSURE = -25.3854615 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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0.830E+02 -.148E+03 -.697E+03 -.958E+02 0.171E+03 0.669E+03 0.135E+02 -.227E+02 0.280E+02 -.122E-04 0.238E-03 0.934E-03
-.459E+02 0.188E+02 -.903E+03 0.269E+02 -.346E+02 0.921E+03 0.188E+02 0.168E+02 -.186E+02 -.122E-03 -.126E-03 0.695E-03
0.802E+02 -.986E+02 -.768E+03 -.939E+02 0.105E+03 0.791E+03 0.154E+02 -.743E+01 -.208E+02 -.741E-03 0.368E-03 0.704E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.184E-04 -.772E-04 -.178E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.244E-04 -.615E-04 -.385E-04
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.125E-04 -.291E-04 0.351E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.209E-04 0.692E-04 -.705E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.121E-04 -.709E-04 0.131E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.244E-04 -.724E-04 0.258E-05
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.334E-04 -.525E-04 0.711E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.209E-04 0.735E-04 -.144E-04
-.317E+02 0.389E+02 -.270E+02 0.374E+02 -.420E+02 0.224E+02 -.562E+01 0.311E+01 0.453E+01 0.425E-04 -.541E-04 0.862E-06
0.456E+02 0.542E+02 -.957E+02 -.514E+02 -.588E+02 0.924E+02 0.577E+01 0.462E+01 0.338E+01 -.152E-04 -.382E-04 0.500E-04
0.479E+02 -.754E+02 -.146E+03 -.529E+02 0.820E+02 0.145E+03 0.500E+01 -.662E+01 0.529E+00 -.138E-04 -.406E-04 0.876E-04
-.255E+02 0.749E+02 -.162E+03 0.280E+02 -.827E+02 0.162E+03 -.243E+01 0.779E+01 -.431E+00 0.449E-05 0.545E-05 0.179E-03
0.273E+02 -.324E+01 -.200E+03 -.311E+02 0.768E+00 0.206E+03 0.392E+01 0.254E+01 -.662E+01 -.589E-05 0.200E-04 0.206E-03
-.813E+02 -.179E+02 -.155E+03 0.854E+02 0.194E+02 0.156E+03 -.642E+01 -.157E+01 -.129E+01 -.175E-05 -.120E-05 0.576E-04
-.274E+02 0.107E+02 -.143E+03 0.261E+02 -.972E+01 0.141E+03 -.233E+01 0.136E+01 -.190E+01 -.813E-04 0.136E-04 0.167E-04
0.454E+02 -.469E+02 -.889E+02 -.456E+02 0.470E+02 0.853E+02 0.257E+01 -.156E+01 0.539E+01 -.579E-04 0.515E-04 0.161E-03
-----------------------------------------------------------------------------------------------
-.111E+03 -.582E+02 0.863E+02 0.384E-12 -.810E-12 0.132E-11 0.111E+03 0.583E+02 -.862E+02 -.785E-03 -.349E-03 0.219E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 -0.000706 0.073139 0.109423
3.62532 1.19678 7.19420 -0.074027 -0.051249 -0.046944
2.95534 0.86125 14.26555 -0.149384 -0.032555 -0.017562
0.96230 3.86229 3.50492 -0.007158 -0.037036 0.003173
0.89405 3.71081 10.83523 -0.179151 0.471644 -0.650537
3.40850 3.60253 5.35461 -0.014829 0.016750 -0.054647
3.34618 3.38142 12.56856 0.022612 -0.105058 -0.174621
1.23929 6.13935 8.94711 -0.103626 -0.217484 0.238258
3.68274 6.07182 7.18273 -0.022193 0.000490 0.061174
3.18590 5.76993 14.45909 0.250550 -0.027423 0.144859
1.08982 8.71998 3.43246 -0.002931 -0.008340 -0.014830
0.84398 8.52481 10.85858 0.274266 -0.124209 -0.093412
3.48793 8.48349 5.35145 -0.013444 -0.030527 -0.061899
3.35085 8.18183 12.62789 0.020368 -0.007651 -0.054967
6.07189 1.67656 9.05853 0.019609 -0.043232 -0.183297
8.45604 0.95268 7.21879 0.078514 -0.025562 -0.078551
7.92972 1.18150 14.44678 0.077612 0.078718 0.056569
5.79779 3.58460 3.47826 0.036514 -0.023221 0.012693
5.83046 4.12716 10.79817 -0.290058 0.846967 -0.190749
8.23616 3.37556 5.37470 0.018436 0.053867 -0.059338
8.15316 3.43814 12.55471 -0.015407 -0.007657 -0.004480
6.14379 6.60354 9.02142 -0.065338 -0.077151 0.137762
8.51838 5.88055 7.14556 0.056449 0.024660 0.048337
7.97554 6.40207 15.25101 -0.008586 -0.197980 0.039953
5.86898 8.46188 3.45629 0.037353 0.002661 0.027972
5.73321 9.00119 10.85066 0.314825 -0.657334 0.581860
8.33456 8.27454 5.30321 0.004772 0.003656 -0.084315
8.18112 8.33724 12.75945 0.054131 0.003988 0.011212
9.40669 3.76865 15.24503 -0.158267 0.048130 0.059565
5.29347 2.08435 15.21365 0.087765 0.143192 0.108159
5.57751 4.95180 16.39417 0.317295 0.264787 0.664934
0.68013 0.15666 2.41968 -0.010327 -0.014422 0.009957
0.77674 0.28839 10.27115 -0.121192 0.019348 -0.089681
2.92021 2.35439 6.28671 0.004599 0.014271 0.022118
2.93964 1.82039 12.93837 0.007408 -0.007112 -0.032262
1.48725 2.62644 2.51923 0.007334 0.037031 0.000971
1.50449 2.70336 9.72062 -0.023664 -0.161659 -0.086915
4.05737 4.77897 6.27447 0.022445 -0.078839 -0.021306
3.48154 4.26127 13.93165 0.008662 0.223607 0.276813
4.51547 3.01862 4.31122 0.036707 -0.020583 -0.002852
4.35234 3.66185 11.25916 -0.525860 -0.689843 1.267677
2.15280 4.25210 4.55288 -0.045531 0.021431 0.005293
1.91380 3.96344 12.03176 0.061587 0.013474 0.044404
2.58763 0.69299 8.34567 0.032599 -0.003995 -0.030904
1.47813 0.69241 14.93558 -0.022860 0.000602 -0.025374
0.11914 1.41836 7.87318 -0.042545 0.026897 -0.040592
8.73789 2.24101 15.42239 -0.017191 0.013113 -0.033982
0.47749 5.07869 2.56876 -0.005779 -0.011736 0.013061
0.67346 5.14452 10.10211 -0.268181 0.165108 -0.464885
2.98699 7.24018 6.28258 -0.014976 0.054475 -0.020005
3.67615 6.70073 13.18355 0.022466 -0.196603 0.424455
1.59822 7.43957 2.49717 0.005036 -0.004440 0.009735
1.38621 7.59228 9.65365 -0.029023 0.121791 0.035153
4.09230 9.67716 6.28416 0.019456 -0.033356 0.009948
3.65870 9.20167 13.85692 0.027220 -0.024909 -0.012113
4.62673 7.89546 4.34654 0.018893 0.003221 0.017149
4.26854 8.48829 11.32903 0.220687 0.088372 -0.184879
2.25809 9.11915 4.50065 -0.024232 0.026015 0.017488
1.80216 8.42478 12.17177 0.079934 -0.012657 0.054550
2.68258 5.63446 8.39551 0.064796 0.022126 -0.079385
0.26254 6.26723 7.65904 -0.015216 0.062911 -0.086870
9.00040 5.24536 15.90617 0.080622 -0.061325 0.057090
5.41966 9.63397 2.44706 0.010319 -0.013319 0.002727
5.59094 0.79048 10.34187 0.081849 -0.043664 0.232828
7.94797 1.90773 6.00750 -0.028008 0.030963 0.026752
7.63961 1.95290 13.02648 0.018104 -0.016260 -0.016424
6.32127 2.31611 2.53522 -0.017097 0.022055 0.000002
6.40232 3.17232 9.60885 0.082896 -0.058717 0.179486
8.54868 4.34355 6.64167 -0.013900 -0.093199 -0.045649
8.97398 4.17053 13.72631 0.056853 0.035183 -0.029034
9.48451 3.21744 4.35364 0.057668 -0.030574 -0.012465
9.20524 3.18990 11.41077 1.091545 -0.330621 -1.771450
6.96219 3.95791 4.55639 -0.049157 0.014544 0.000441
6.86159 4.24616 12.05412 0.021909 -0.001229 -0.021992
7.37668 0.95853 8.42851 -0.084650 0.024513 0.068458
6.50999 0.95351 15.24975 0.051975 -0.184310 -0.052923
4.93530 1.82047 7.91530 0.067516 0.015202 0.074077
3.83584 1.46535 15.51635 -0.290148 -0.263035 -0.065520
5.38295 4.77343 2.47535 -0.007317 0.001692 -0.020768
5.71103 5.65066 10.26152 -0.183167 0.061961 -0.344981
8.03299 6.78748 5.88898 -0.033558 0.045081 -0.009143
8.13280 6.99669 13.71701 0.172898 0.129478 -0.186246
6.36138 7.17899 2.51733 0.011653 0.013614 0.001942
6.30128 8.10329 9.62575 -0.006032 0.115967 -0.060618
8.65088 9.21306 6.59520 0.009310 -0.032085 0.005749
8.63732 9.52862 13.90633 0.007006 0.008587 -0.013367
9.58184 8.14126 4.28272 0.067244 -0.025604 0.003254
9.10970 8.08260 11.38462 -0.779515 0.348220 1.702146
7.06457 8.87128 4.48811 -0.062651 0.041106 -0.014826
6.73854 8.83489 12.16414 -0.000701 0.006272 -0.021558
7.54638 6.06967 8.42733 -0.016622 -0.009570 -0.016680
6.54238 5.63528 15.26281 -0.561456 -0.155014 -0.060341
5.05150 6.64868 7.82851 0.000719 0.020206 -0.057148
4.03622 5.83670 15.91267 1.510898 -1.369805 -0.388978
5.52955 3.29324 16.25194 -0.384499 1.201238 -0.082266
5.27760 2.61556 13.65796 -0.022467 -0.039149 -0.193385
8.07477 7.58837 16.36703 0.054895 0.091704 0.087484
1.17853 3.56828 15.77696 0.115474 0.006121 -0.008381
1.62884 6.29039 14.67962 0.719843 -0.239030 0.362816
6.51579 4.85885 17.90339 -0.174054 1.028140 -0.572583
3.94132 6.44220 18.30850 1.808634 -0.998284 3.052795
0.98784 1.10046 2.51593 0.002655 -0.016718 -0.011425
1.92887 2.91052 1.70251 0.006713 -0.015948 -0.001056
0.91756 5.97300 2.56970 0.009208 0.008988 -0.008087
2.02938 7.68826 1.66312 -0.000427 -0.014024 0.009318
5.75480 0.82636 2.53414 0.003500 -0.014710 -0.026109
6.69750 2.58163 1.68004 0.001080 -0.012224 0.005075
5.75744 5.69562 2.54052 0.013644 0.016680 -0.007434
6.75099 7.43171 1.66419 0.005504 -0.017968 0.009229
5.99018 2.21480 13.11429 0.052809 -0.014354 -0.090862
0.79782 0.13724 14.50588 -0.004682 0.005564 0.008752
7.48039 8.35115 16.27497 -0.000816 0.024643 0.018609
1.44895 2.62840 15.81409 0.031003 -0.042580 0.009472
1.17580 5.96797 15.48562 0.055676 0.071906 -0.061377
7.49742 5.12339 18.06078 -2.311967 -0.134839 -0.959526
4.88402 5.89573 18.88908 -3.655009 2.299180 -3.930719
3.57339 6.67304 17.35924 2.367062 -1.453274 1.712299
-----------------------------------------------------------------------------------
total drift: 0.073221 0.057147 0.048892
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -843.5405459361 eV
energy without entropy= -843.5530107493 energy(sigma->0) = -843.54470087
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.987 0.503 2.121
4 0.627 0.982 0.503 2.113
5 0.624 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.476 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.941 0.461 2.023
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.121
13 0.619 0.975 0.508 2.102
14 0.625 0.990 0.519 2.134
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 2.048
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.950 0.475 2.045
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.897 0.437 1.935
29 0.623 0.957 0.475 2.055
30 0.632 0.992 0.508 2.132
31 0.597 0.820 0.360 1.777
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.220
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 1.236 3.001 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.009 0.006 4.253
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.983 0.006 4.226
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 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 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 2.951 0.006 4.198
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.240 2.958 0.007 4.205
77 1.231 3.005 0.005 4.241
78 1.245 2.974 0.008 4.226
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.239 2.986 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.247 2.890 0.005 4.141
95 1.236 2.977 0.005 4.218
96 1.246 2.985 0.011 4.242
97 1.243 2.958 0.011 4.212
98 1.246 2.959 0.011 4.216
99 1.247 2.942 0.010 4.200
100 1.239 2.886 0.007 4.132
101 1.228 2.854 0.005 4.087
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 0.150 0.006 0.000 0.156
115 0.135 0.004 0.000 0.139
116 0.094 0.002 0.000 0.096
117 0.125 0.005 0.000 0.130
--------------------------------------------------
tot 108.00 238.93 15.99 362.91
total amount of memory used by VASP MPI-rank0 426161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12095. 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): 1052.059
User time (sec): 854.664
System time (sec): 197.396
Elapsed time (sec): 1052.473
Maximum memory used (kb): 941884.
Average memory used (kb): N/A
Minor page faults: 307391
Major page faults: 0
Voluntary context switches: 23119