./iterations/neb0_image04_iter13_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 23:33:00
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.347 0.536- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.327 0.592 0.617- 39 1.62 51 1.65 99 1.65 94 1.69
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.840 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.819 0.657 0.651- 92 1.63 97 1.63 82 1.66 62 1.68
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.543 0.214 0.649- 78 1.62 95 1.62 96 1.65 76 1.66
31 0.574 0.509 0.702- 92 1.66 95 1.66 100 1.73 94 1.84
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.187 0.552- 3 1.64 7 1.65
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.357 0.438 0.595- 10 1.62 7 1.64
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.67
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.152 0.071 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.68
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.377 0.687 0.563- 14 1.62 10 1.65
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.63
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.865 0.520- 12 1.63 14 1.63
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.924 0.538 0.679- 29 1.67 24 1.68
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.921 0.428 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.704 0.436 0.515- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 17 1.65 30 1.66
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.718 0.585- 28 1.65 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.71
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.671 0.578 0.651- 24 1.63 31 1.66
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.416 0.597 0.679- 10 1.69 31 1.84
95 0.567 0.340 0.694- 30 1.62 31 1.66
96 0.542 0.269 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.168 0.645 0.627- 114 0.98 10 1.65
100 0.670 0.499 0.763- 115 0.99 31 1.73
101 0.413 0.656 0.783- 116 1.00 117 1.08
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 0.120 0.613 0.661- 99 0.98
115 0.766 0.525 0.770- 100 0.99
116 0.492 0.610 0.803- 101 1.00
117 0.372 0.681 0.742- 101 1.08
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
0.303077020 0.088361980 0.608924910
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343368560 0.346892310 0.536377530
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.327318890 0.592191110 0.617311000
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.343807190 0.839712950 0.538974150
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813855840 0.121393290 0.616700550
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836601500 0.352832390 0.535894490
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.818533130 0.656740230 0.651053290
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839580580 0.855650740 0.544640130
0.965104820 0.386850820 0.650752370
0.543332690 0.213926790 0.649460920
0.573756200 0.508712110 0.701619590
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.301799840 0.186842090 0.552251590
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357238970 0.437746880 0.594862630
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196403460 0.406751630 0.513613260
0.265553040 0.071117070 0.356231120
0.151648330 0.071152920 0.637492920
0.012226590 0.145558030 0.336063180
0.896659450 0.230041190 0.658264690
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.377236660 0.687302980 0.562954570
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375448980 0.944234400 0.591474390
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.184993240 0.864627210 0.519585930
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.923946480 0.538346190 0.678960810
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.783988880 0.200400090 0.556007360
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920895120 0.428092340 0.585879120
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704115800 0.435788200 0.514514900
0.757023620 0.098367930 0.359767150
0.668172160 0.097541440 0.650904100
0.506479600 0.186823210 0.337860890
0.393187380 0.149895850 0.662282430
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.834675650 0.718243580 0.585400800
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886392130 0.977866760 0.593568600
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691464950 0.906715390 0.519213050
0.774439330 0.622893030 0.359716800
0.670943140 0.578285660 0.651385770
0.518404930 0.682313640 0.334156250
0.416192310 0.597474030 0.679069990
0.566754450 0.339688290 0.693780440
0.541656050 0.268540600 0.582929840
0.828783460 0.778949160 0.698682740
0.121144130 0.366154550 0.673401500
0.168136690 0.645295680 0.626716580
0.669872920 0.498744270 0.763352810
0.412851250 0.655910260 0.783388200
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
0.614796150 0.227377740 0.559786160
0.081853290 0.014165920 0.619165860
0.767709110 0.857126330 0.694720480
0.148693210 0.269640780 0.674979910
0.120487510 0.612642620 0.660847540
0.766197890 0.525182400 0.769909250
0.492294360 0.610333980 0.802881440
0.371877780 0.681480980 0.741960800
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
0.30307702 0.08836198 0.60892491
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34336856 0.34689231 0.53637753
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.32731889 0.59219111 0.61731100
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34380719 0.83971295 0.53897415
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81385584 0.12139329 0.61670055
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83660150 0.35283239 0.53589449
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81853313 0.65674023 0.65105329
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83958058 0.85565074 0.54464013
0.96510482 0.38685082 0.65075237
0.54333269 0.21392679 0.64946092
0.57375620 0.50871211 0.70161959
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30179984 0.18684209 0.55225159
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35723897 0.43774688 0.59486263
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19640346 0.40675163 0.51361326
0.26555304 0.07111707 0.35623112
0.15164833 0.07115292 0.63749292
0.01222659 0.14555803 0.33606318
0.89665945 0.23004119 0.65826469
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37723666 0.68730298 0.56295457
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37544898 0.94423440 0.59147439
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18499324 0.86462721 0.51958593
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92394648 0.53834619 0.67896081
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78398888 0.20040009 0.55600736
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92089512 0.42809234 0.58587912
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70411580 0.43578820 0.51451490
0.75702362 0.09836793 0.35976715
0.66817216 0.09754144 0.65090410
0.50647960 0.18682321 0.33786089
0.39318738 0.14989585 0.66228243
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83467565 0.71824358 0.58540080
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88639213 0.97786676 0.59356860
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69146495 0.90671539 0.51921305
0.77443933 0.62289303 0.35971680
0.67094314 0.57828566 0.65138577
0.51840493 0.68231364 0.33415625
0.41619231 0.59747403 0.67906999
0.56675445 0.33968829 0.69378044
0.54165605 0.26854060 0.58292984
0.82878346 0.77894916 0.69868274
0.12114413 0.36615455 0.67340150
0.16813669 0.64529568 0.62671658
0.66987292 0.49874427 0.76335281
0.41285125 0.65591026 0.78338820
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
0.61479615 0.22737774 0.55978616
0.08185329 0.01416592 0.61916586
0.76770911 0.85712633 0.69472048
0.14869321 0.26964078 0.67497991
0.12048751 0.61264262 0.66084754
0.76619789 0.52518240 0.76990925
0.49229436 0.61033398 0.80288144
0.37187778 0.68148098 0.74196080
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.95327947 0.86102741 14.26569794
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34589313 3.38022967 12.56608113
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.18950001 5.77049968 14.46216457
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35016728 8.18243169 12.62691391
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.93047174 1.18289506 14.44786314
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15211273 3.43811171 12.55476463
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.97604875 6.39948696 15.25266814
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18114184 8.33773462 12.75965468
9.40429020 3.76959818 15.24561828
5.29440760 2.08457110 15.21536261
5.59086401 4.95705359 16.43731924
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94083422 1.82064911 12.93797353
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48105084 4.26554568 13.93625134
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91381816 3.96351804 12.03276710
2.58763380 0.69298749 8.34566869
1.47770985 0.69333682 14.93498013
0.11913981 1.41836402 7.87318064
8.73733661 2.24159497 15.42161451
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.67591473 6.69730017 13.18871952
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65849500 9.20092215 13.85687274
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80263333 8.42520421 12.17269290
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.00323016 5.24581755 15.90647659
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.63943852 1.95276260 13.02596251
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97349674 4.17146875 13.72578854
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86112967 4.24645967 12.05389043
7.37668040 0.95852859 8.42850966
6.51088334 0.95047500 15.24917297
4.93529930 1.82046514 7.91529682
3.83134365 1.46063313 15.51574084
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.13334663 6.99879528 13.71458261
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63728856 9.52864663 13.90593522
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73785574 8.83532491 12.16395719
7.54638465 6.06966901 8.42733008
6.53788466 5.63500052 15.26045738
5.05150353 6.64868245 7.82850569
4.05551105 5.82197814 15.90903442
5.52263672 3.31003140 16.25366614
5.27806988 2.61674554 13.65669375
8.07593124 7.59032988 16.36851565
1.18046717 3.56792710 15.77623485
1.63837771 6.28796760 14.68251549
6.52745609 4.85992377 17.88358536
4.02295469 6.39139946 18.35296807
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
5.99077042 2.21564146 13.11449102
0.79760465 0.13803726 14.50561964
7.48080323 8.35211324 16.27568909
1.44891422 2.62746605 15.81321334
1.17406885 5.96978573 15.48212470
7.46607742 5.11754536 18.03718754
4.79707378 5.94728961 18.80964945
3.62369609 6.64056874 17.38242019
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1356 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4225768E+04 (-0.2385231E+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 = 45928.63386875
-Hartree energ DENC = -76051.94562933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.12220687
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02650038
eigenvalues EBANDS = -1923.12928759
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.76757549 eV
energy without entropy = 4225.74107511 energy(sigma->0) = 4225.75874203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4653884E+04 (-0.4558478E+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 = 45928.63386875
-Hartree energ DENC = -76051.94562933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.12220687
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01543948
eigenvalues EBANDS = -6577.00248167
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.11667950 eV
energy without entropy = -428.13211898 energy(sigma->0) = -428.12182599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128931E+03 (-0.5106141E+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 = 45928.63386875
-Hartree energ DENC = -76051.94562933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.12220687
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01668554
eigenvalues EBANDS = -7089.89680504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.00975681 eV
energy without entropy = -941.02644235 energy(sigma->0) = -941.01531866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1229436E+02 (-0.1224736E+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 = 45928.63386875
-Hartree energ DENC = -76051.94562933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.12220687
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01660394
eigenvalues EBANDS = -7102.19108603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.30411940 eV
energy without entropy = -953.32072333 energy(sigma->0) = -953.30965404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4063635E+00 (-0.4058264E+00)
number of electron 559.9999958 magnetization
augmentation part 51.8812812 magnetization
Broyden mixing:
rms(total) = 0.81021E+01 rms(broyden)= 0.80964E+01
rms(prec ) = 0.84154E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.63386875
-Hartree energ DENC = -76051.94562933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.12220687
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01648529
eigenvalues EBANDS = -7102.59733091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.71048293 eV
energy without entropy = -953.72696822 energy(sigma->0) = -953.71597802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082538E+03 (-0.4724249E+02)
number of electron 559.9999966 magnetization
augmentation part 42.1994237 magnetization
Broyden mixing:
rms(total) = 0.37479E+01 rms(broyden)= 0.37456E+01
rms(prec ) = 0.37806E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1298
1.1298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.63386875
-Hartree energ DENC = -77359.50538403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.98137992
PAW double counting = 45755.45729862 -45358.78978733
entropy T*S EENTRO = 0.01403785
eigenvalues EBANDS = -5746.96523649
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45665173 eV
energy without entropy = -845.47068957 energy(sigma->0) = -845.46133101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4349769E+00 (-0.1436930E+01)
number of electron 559.9999968 magnetization
augmentation part 41.5378660 magnetization
Broyden mixing:
rms(total) = 0.14588E+01 rms(broyden)= 0.14585E+01
rms(prec ) = 0.14868E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
1.2748 1.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.63386875
-Hartree energ DENC = -77565.50844733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.78413176
PAW double counting = 65118.82240841 -64721.76801243
entropy T*S EENTRO = 0.01347844
eigenvalues EBANDS = -5551.71627345
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.02167487 eV
energy without entropy = -845.03515330 energy(sigma->0) = -845.02616768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3209192E+00 (-0.9556611E-01)
number of electron 559.9999967 magnetization
augmentation part 41.7443988 magnetization
Broyden mixing:
rms(total) = 0.59656E+00 rms(broyden)= 0.59654E+00
rms(prec ) = 0.61384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5594
1.0853 1.0853 2.5077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.63386875
-Hartree energ DENC = -77664.76309734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.69569736
PAW double counting = 75026.43160937 -74629.44402318
entropy T*S EENTRO = 0.01377575
eigenvalues EBANDS = -5455.98575740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.70075571 eV
energy without entropy = -844.71453146 energy(sigma->0) = -844.70534762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3972340E-01 (-0.4190208E-01)
number of electron 559.9999967 magnetization
augmentation part 41.6705861 magnetization
Broyden mixing:
rms(total) = 0.86503E-01 rms(broyden)= 0.86459E-01
rms(prec ) = 0.97134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4846
2.5191 1.3579 1.0308 1.0308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.63386875
-Hartree energ DENC = -77792.06300483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.55263010
PAW double counting = 82845.18383440 -82448.76419798
entropy T*S EENTRO = 0.01372668
eigenvalues EBANDS = -5333.93506042
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.66103231 eV
energy without entropy = -844.67475899 energy(sigma->0) = -844.66560787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4050527E-02 (-0.6626392E-02)
number of electron 559.9999967 magnetization
augmentation part 41.6321019 magnetization
Broyden mixing:
rms(total) = 0.59317E-01 rms(broyden)= 0.59290E-01
rms(prec ) = 0.67953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
2.5561 1.6420 1.0206 1.0206 0.6887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.63386875
-Hartree energ DENC = -77815.04483309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.05162128
PAW double counting = 82403.88504084 -82007.43058840
entropy T*S EENTRO = 0.01381509
eigenvalues EBANDS = -5311.49117829
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.66508284 eV
energy without entropy = -844.67889792 energy(sigma->0) = -844.66968786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.1663903E-02 (-0.6747076E-03)
number of electron 559.9999967 magnetization
augmentation part 41.6431796 magnetization
Broyden mixing:
rms(total) = 0.32356E-01 rms(broyden)= 0.32352E-01
rms(prec ) = 0.41740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
2.5095 2.2904 1.0202 1.0202 1.0076 1.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.63386875
-Hartree energ DENC = -77828.00910063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.19127189
PAW double counting = 82184.67939585 -81788.14278456
entropy T*S EENTRO = 0.01390280
eigenvalues EBANDS = -5298.74714402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.66341893 eV
energy without entropy = -844.67732173 energy(sigma->0) = -844.66805320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1210738E-02 (-0.6557767E-03)
number of electron 559.9999967 magnetization
augmentation part 41.6440463 magnetization
Broyden mixing:
rms(total) = 0.11401E-01 rms(broyden)= 0.11389E-01
rms(prec ) = 0.21033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
2.9668 2.5127 1.1499 1.1499 0.9080 0.9310 0.9310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.63386875
-Hartree energ DENC = -77846.74091875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.33864157
PAW double counting = 81858.26609567 -81461.66051835
entropy T*S EENTRO = 0.01404913
eigenvalues EBANDS = -5280.23059721
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.66220819 eV
energy without entropy = -844.67625733 energy(sigma->0) = -844.66689124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1470885E-02 (-0.4084922E-03)
number of electron 559.9999967 magnetization
augmentation part 41.6486168 magnetization
Broyden mixing:
rms(total) = 0.13069E-01 rms(broyden)= 0.13063E-01
rms(prec ) = 0.17530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5027
3.0955 2.5450 1.1651 1.1651 1.1516 1.1516 0.8738 0.8738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.63386875
-Hartree energ DENC = -77860.84641971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42037915
PAW double counting = 81770.97975170 -81374.33027988
entropy T*S EENTRO = 0.01414784
eigenvalues EBANDS = -5266.25229791
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.66367908 eV
energy without entropy = -844.67782692 energy(sigma->0) = -844.66839503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3270818E-02 (-0.2644612E-03)
number of electron 559.9999967 magnetization
augmentation part 41.6468167 magnetization
Broyden mixing:
rms(total) = 0.88864E-02 rms(broyden)= 0.88777E-02
rms(prec ) = 0.12029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6040
3.4899 2.4457 2.2299 1.1652 1.1652 0.9054 1.0174 1.0085 1.0085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.63386875
-Hartree energ DENC = -77869.25282168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.45223491
PAW double counting = 81821.44203004 -81424.79602794
entropy T*S EENTRO = 0.01418586
eigenvalues EBANDS = -5257.87759082
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.66694990 eV
energy without entropy = -844.68113575 energy(sigma->0) = -844.67167852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4556867E-02 (-0.1278678E-03)
number of electron 559.9999967 magnetization
augmentation part 41.6461917 magnetization
Broyden mixing:
rms(total) = 0.40292E-02 rms(broyden)= 0.40227E-02
rms(prec ) = 0.56730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7235
4.8698 2.7873 2.4708 1.0792 1.0792 1.1047 1.1047 0.8925 0.9231 0.9231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.63386875
-Hartree energ DENC = -77879.17789029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.48481435
PAW double counting = 81910.71518652 -81514.07237933
entropy T*S EENTRO = 0.01428700
eigenvalues EBANDS = -5247.98656476
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.67150676 eV
energy without entropy = -844.68579376 energy(sigma->0) = -844.67626910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2062110E-02 (-0.4252942E-04)
number of electron 559.9999967 magnetization
augmentation part 41.6445110 magnetization
Broyden mixing:
rms(total) = 0.37124E-02 rms(broyden)= 0.37110E-02
rms(prec ) = 0.43539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7139
5.3839 2.7976 2.4599 1.0229 1.0229 1.2876 1.0149 1.0149 1.0697 0.9314
0.8467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.63386875
-Hartree energ DENC = -77883.55012971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.49391239
PAW double counting = 81923.14370937 -81526.50656412
entropy T*S EENTRO = 0.01429232
eigenvalues EBANDS = -5243.61982885
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.67356887 eV
energy without entropy = -844.68786119 energy(sigma->0) = -844.67833298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.9452314E-03 (-0.2117199E-04)
number of electron 559.9999967 magnetization
augmentation part 41.6446448 magnetization
Broyden mixing:
rms(total) = 0.25661E-02 rms(broyden)= 0.25643E-02
rms(prec ) = 0.30328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7252
5.6347 2.8082 2.4475 1.4044 1.4044 1.1004 1.1004 1.0749 0.8898 0.8898
0.9738 0.9738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.63386875
-Hartree energ DENC = -77884.60992165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.49096107
PAW double counting = 81909.60238693 -81512.96521039
entropy T*S EENTRO = 0.01428418
eigenvalues EBANDS = -5242.55805397
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.67451411 eV
energy without entropy = -844.68879829 energy(sigma->0) = -844.67927550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.7660473E-03 (-0.3491034E-05)
number of electron 559.9999967 magnetization
augmentation part 41.6449560 magnetization
Broyden mixing:
rms(total) = 0.12322E-02 rms(broyden)= 0.12318E-02
rms(prec ) = 0.16085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8717
7.0181 3.2071 2.4989 2.4989 0.9532 0.9532 1.1650 1.1650 1.0633 1.0633
0.8603 0.9429 0.9429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.63386875
-Hartree energ DENC = -77885.23253016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.48668457
PAW double counting = 81900.25825999 -81503.62187815
entropy T*S EENTRO = 0.01429057
eigenvalues EBANDS = -5241.93114671
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.67528015 eV
energy without entropy = -844.68957072 energy(sigma->0) = -844.68004368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.5493727E-03 (-0.3613023E-05)
number of electron 559.9999967 magnetization
augmentation part 41.6451839 magnetization
Broyden mixing:
rms(total) = 0.71538E-03 rms(broyden)= 0.71475E-03
rms(prec ) = 0.85673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8567
7.1810 3.3196 2.5624 2.4549 1.2602 1.2602 0.9693 0.9693 1.0439 1.0439
1.1091 1.0460 0.8870 0.8870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.63386875
-Hartree energ DENC = -77885.93321538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.48437796
PAW double counting = 81894.23276610 -81497.59710573
entropy T*S EENTRO = 0.01429082
eigenvalues EBANDS = -5241.22798304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.67582953 eV
energy without entropy = -844.69012035 energy(sigma->0) = -844.68059313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.9951832E-04 (-0.3060107E-05)
number of electron 559.9999967 magnetization
augmentation part 41.6450181 magnetization
Broyden mixing:
rms(total) = 0.65185E-03 rms(broyden)= 0.65066E-03
rms(prec ) = 0.72913E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8116
7.4354 3.4363 2.7585 2.4580 1.1930 1.1930 0.9655 0.9655 1.1425 1.1425
0.9386 0.8622 0.8622 0.9103 0.9103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.63386875
-Hartree energ DENC = -77885.99961543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.48634056
PAW double counting = 81896.21722488 -81499.58112459
entropy T*S EENTRO = 0.01429246
eigenvalues EBANDS = -5241.16408667
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.67592904 eV
energy without entropy = -844.69022151 energy(sigma->0) = -844.68069320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4168334E-04 (-0.3344301E-06)
number of electron 559.9999967 magnetization
augmentation part 41.6451568 magnetization
Broyden mixing:
rms(total) = 0.51242E-03 rms(broyden)= 0.51237E-03
rms(prec ) = 0.56188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8043
7.4502 3.5489 2.7511 2.3956 1.3229 1.3229 1.3354 0.9769 0.9769 1.0121
1.0121 1.0625 1.0625 0.8968 0.8968 0.8456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.63386875
-Hartree energ DENC = -77886.02253786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.48585547
PAW double counting = 81895.05244279 -81498.41548071
entropy T*S EENTRO = 0.01429355
eigenvalues EBANDS = -5241.14158371
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.67597073 eV
energy without entropy = -844.69026428 energy(sigma->0) = -844.68073525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2636352E-04 (-0.2457668E-06)
number of electron 559.9999967 magnetization
augmentation part 41.6451613 magnetization
Broyden mixing:
rms(total) = 0.20483E-03 rms(broyden)= 0.20460E-03
rms(prec ) = 0.24736E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9065
7.8720 4.6774 2.9325 2.4977 2.2414 0.9823 0.9823 0.9799 0.9799 1.2511
1.2511 1.0702 0.9874 0.9874 0.9844 0.8667 0.8667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.63386875
-Hartree energ DENC = -77886.03211636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.48642296
PAW double counting = 81896.85260440 -81500.21520921
entropy T*S EENTRO = 0.01429524
eigenvalues EBANDS = -5241.13303386
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.67599709 eV
energy without entropy = -844.69029234 energy(sigma->0) = -844.68076217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1697386E-04 (-0.1306465E-06)
number of electron 559.9999967 magnetization
augmentation part 41.6451243 magnetization
Broyden mixing:
rms(total) = 0.97153E-04 rms(broyden)= 0.97008E-04
rms(prec ) = 0.11718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8783
8.0773 4.5855 2.8846 2.5156 2.2387 1.0343 1.0343 0.9761 0.9761 1.2830
1.2830 1.2414 1.0620 1.0620 0.9360 0.8381 0.8908 0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.63386875
-Hartree energ DENC = -77886.06716600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.48722294
PAW double counting = 81897.00257558 -81500.36480231
entropy T*S EENTRO = 0.01429754
eigenvalues EBANDS = -5241.09918155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.67601407 eV
energy without entropy = -844.69031160 energy(sigma->0) = -844.68077991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1462206E-05 (-0.6536995E-07)
number of electron 559.9999967 magnetization
augmentation part 41.6451243 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.63386875
-Hartree energ DENC = -77886.08468589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.48742041
PAW double counting = 81897.16230595 -81500.52473239
entropy T*S EENTRO = 0.01429835
eigenvalues EBANDS = -5241.08166170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.67601553 eV
energy without entropy = -844.69031387 energy(sigma->0) = -844.68078164
--------------------------------------------------------------------------------------------------------
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 -90.2602 2 -90.2727 3 -90.1843 4 -89.9643 5 -90.0142
6 -90.2131 7 -90.3261 8 -90.1486 9 -90.2174 10 -90.0936
11 -89.9383 12 -90.3664 13 -90.2010 14 -90.2277 15 -90.4062
16 -90.2528 17 -91.1240 18 -89.9780 19 -90.3275 20 -90.1839
21 -90.3882 22 -90.1957 23 -90.1484 24 -90.5655 25 -89.9580
26 -90.5085 27 -90.1789 28 -91.1325 29 -90.7407 30 -90.5432
31 -91.2243 32 -75.4608 33 -76.2480 34 -76.1339 35 -75.9760
36 -76.4751 37 -76.0721 38 -76.1274 39 -75.7471 40 -76.0624
41 -76.1841 42 -76.0706 43 -75.6973 44 -76.1581 45 -76.2784
46 -76.1597 47 -76.6663 48 -75.4889 49 -75.9407 50 -76.0871
51 -76.0081 52 -76.4469 53 -76.1715 54 -76.1421 55 -76.1770
56 -76.0509 57 -76.2559 58 -76.0512 59 -76.3062 60 -76.0885
61 -76.0454 62 -76.4568 63 -75.4897 64 -76.4451 65 -76.1163
66 -76.8578 67 -76.5252 68 -76.3734 69 -76.0990 70 -76.5266
71 -76.0728 72 -76.2989 73 -76.0564 74 -76.4729 75 -76.2324
76 -76.7483 77 -76.2529 78 -76.3380 79 -75.5158 80 -76.0518
81 -76.0745 82 -76.4581 83 -76.5119 84 -76.1872 85 -76.1410
86 -76.8700 87 -76.0503 88 -76.4644 89 -76.0395 90 -76.4122
91 -76.1428 92 -76.1146 93 -76.1548 94 -75.9485 95 -76.3914
96 -76.4266 97 -76.2698 98 -76.3006 99 -75.9916 100 -76.0021
101 -74.7449 102 -38.9488 103 -40.6897 104 -38.9860 105 -40.6492
106 -38.9612 107 -40.7334 108 -38.9917 109 -40.7189 110 -40.4066
111 -40.2847 112 -40.5377 113 -40.1823 114 -40.0190 115 -40.1954
116 -39.1616 117 -38.4702
E-fermi : -1.3705 XC(G=0): -6.1528 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8252 2.00000
3 -21.7795 2.00000
4 -21.6353 2.00000
5 -21.5981 2.00000
6 -21.5088 2.00000
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204 -4.2735 2.00000
205 -4.2651 2.00000
206 -4.2293 2.00000
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215 -3.9770 2.00000
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248 -3.2708 2.00000
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250 -3.2222 2.00000
251 -3.2039 2.00000
252 -3.1884 2.00000
253 -3.1552 2.00000
254 -3.1236 2.00000
255 -3.1100 2.00000
256 -3.0778 2.00000
257 -3.0631 2.00000
258 -3.0377 2.00000
259 -3.0355 2.00000
260 -3.0202 2.00000
261 -3.0053 2.00000
262 -2.9981 2.00000
263 -2.9630 2.00000
264 -2.9535 2.00000
265 -2.8954 2.00000
266 -2.8616 2.00000
267 -2.8342 2.00000
268 -2.8154 2.00000
269 -2.7939 2.00000
270 -2.7569 2.00000
271 -2.7059 2.00000
272 -2.6609 2.00000
273 -2.6341 2.00000
274 -2.6088 2.00000
275 -2.5765 2.00000
276 -2.5104 2.00000
277 -2.4379 2.00000
278 -2.4345 2.00000
279 -1.8064 2.00859
280 -1.5354 1.99203
281 2.3641 -0.00000
282 3.0648 -0.00000
283 3.1757 -0.00000
284 3.7097 -0.00000
285 4.2915 0.00000
286 4.4027 0.00000
287 4.4257 0.00000
288 4.4540 0.00000
289 4.6071 0.00000
290 4.6504 0.00000
291 4.8113 0.00000
292 4.8799 0.00000
293 5.1451 0.00000
294 5.1946 0.00000
295 5.2365 0.00000
296 5.2502 0.00000
297 5.3215 0.00000
298 5.3692 0.00000
299 5.4182 0.00000
300 5.4672 0.00000
301 5.5420 0.00000
302 5.5674 0.00000
303 5.7076 0.00000
304 5.7305 0.00000
305 5.8064 0.00000
306 5.8541 0.00000
307 5.9229 0.00000
308 5.9920 0.00000
309 6.0386 0.00000
310 6.0654 0.00000
311 6.1848 0.00000
312 6.2253 0.00000
313 6.2411 0.00000
314 6.2616 0.00000
315 6.2935 0.00000
316 6.3358 0.00000
317 6.3653 0.00000
318 6.3879 0.00000
319 6.4076 0.00000
320 6.4350 0.00000
321 6.5374 0.00000
322 6.5547 0.00000
323 6.5665 0.00000
324 6.6105 0.00000
325 6.6467 0.00000
326 6.6561 0.00000
327 6.7121 0.00000
328 6.7211 0.00000
329 6.7563 0.00000
330 6.8085 0.00000
331 6.8194 0.00000
332 6.8369 0.00000
333 6.8732 0.00000
334 6.9014 0.00000
335 6.9052 0.00000
336 6.9335 0.00000
337 6.9529 0.00000
338 6.9847 0.00000
339 7.0369 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.3513 2.00000
2 -21.8588 2.00000
3 -21.7496 2.00000
4 -21.6556 2.00000
5 -21.5552 2.00000
6 -21.5400 2.00000
7 -21.5245 2.00000
8 -21.4316 2.00000
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15 -21.2169 2.00000
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331 6.8751 0.00000
332 6.8990 0.00000
333 6.9017 0.00000
334 6.9359 0.00000
335 6.9659 0.00000
336 6.9869 0.00000
337 6.9964 0.00000
338 7.0315 0.00000
339 7.0585 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.204 26.799 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.799 37.401 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.003 -0.005 7.987 -0.000 0.000 14.905 -0.001 0.000
-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.904 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.358 -7.079 0.199 0.012 0.077 -0.081 -0.006 -0.034
-7.079 3.882 -0.118 -0.007 -0.043 0.047 0.004 0.020
0.199 -0.118 5.980 0.060 -0.120 -1.969 -0.016 0.046
0.012 -0.007 0.060 6.442 0.021 -0.016 -2.148 -0.009
0.077 -0.043 -0.120 0.021 5.978 0.046 -0.009 -1.966
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-0.034 0.020 0.046 -0.009 -1.966 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57523.83982 57539.33030-69134.72470 -45.76318 337.55375 -113.33207
Hartree 67512.21134 67249.37321-56875.46369 15.96226 400.64600 -87.61099
E(xc) -2609.36227 -2607.88761 -2609.22655 0.60633 -0.23589 -0.15808
Local ************************118105.27294 40.75468 -762.87271 175.70040
n-local -800.42404 -794.27620 -781.98623 -10.60717 -5.48850 0.73606
augment 335.54447 331.65583 330.04304 0.73032 2.17558 1.39579
Kinetic 10525.32671 10466.84164 10435.72469 10.84787 33.63307 16.36141
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.2011427 -27.9271151 -46.7632970 12.5311172 5.4112978 -6.9074797
in kB -18.8711539 -20.1142711 -33.6808736 9.0254323 3.8974420 -4.9750545
external PRESSURE = -24.2220995 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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0.839E+02 -.149E+03 -.699E+03 -.965E+02 0.171E+03 0.671E+03 0.131E+02 -.226E+02 0.280E+02 -.411E-04 0.232E-03 0.871E-03
-.488E+02 0.220E+02 -.910E+03 0.287E+02 -.386E+02 0.929E+03 0.188E+02 0.173E+02 -.195E+02 -.150E-03 -.498E-04 0.504E-03
0.995E+02 -.108E+03 -.752E+03 -.121E+03 0.119E+03 0.768E+03 0.204E+02 -.103E+02 -.160E+02 -.493E-03 0.190E-03 0.635E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 0.463E-05 -.206E-04 0.923E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.281E-04 -.649E-04 0.521E-05
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 0.162E-04 0.209E-04 0.526E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.275E-04 0.523E-04 -.203E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.138E-05 -.253E-04 0.342E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.123E-04 -.702E-04 0.309E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.152E-04 -.163E-05 0.847E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.550E-05 0.601E-04 0.191E-04
-.318E+02 0.390E+02 -.272E+02 0.375E+02 -.421E+02 0.226E+02 -.564E+01 0.312E+01 0.453E+01 0.230E-04 -.395E-04 0.215E-04
0.456E+02 0.543E+02 -.957E+02 -.514E+02 -.589E+02 0.924E+02 0.578E+01 0.463E+01 0.338E+01 0.241E-04 -.121E-05 0.757E-04
0.479E+02 -.754E+02 -.146E+03 -.529E+02 0.820E+02 0.145E+03 0.501E+01 -.662E+01 0.539E+00 -.133E-04 -.504E-04 0.724E-04
-.253E+02 0.749E+02 -.162E+03 0.277E+02 -.828E+02 0.162E+03 -.242E+01 0.779E+01 -.428E+00 0.215E-05 0.263E-04 0.161E-03
0.280E+02 -.367E+01 -.199E+03 -.320E+02 0.119E+01 0.206E+03 0.404E+01 0.252E+01 -.660E+01 0.144E-04 0.317E-04 0.150E-03
-.865E+02 -.194E+02 -.157E+03 0.932E+02 0.216E+02 0.158E+03 -.750E+01 -.188E+01 -.150E+01 -.911E-05 0.275E-05 0.365E-04
-.452E+02 0.202E+02 -.154E+03 0.498E+02 -.227E+02 0.156E+03 -.541E+01 0.313E+01 -.376E+01 -.732E-04 0.664E-05 0.167E-04
0.460E+02 -.471E+02 -.919E+02 -.458E+02 0.468E+02 0.898E+02 0.240E+01 -.145E+01 0.468E+01 -.456E-04 0.321E-04 0.125E-03
-----------------------------------------------------------------------------------------------
-.113E+03 -.608E+02 0.815E+02 -.483E-12 0.178E-12 0.126E-11 0.113E+03 0.609E+02 -.814E+02 -.556E-03 -.396E-03 0.240E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 -0.001228 0.073485 0.111718
3.62532 1.19678 7.19420 -0.072095 -0.050562 -0.042668
2.95328 0.86103 14.26570 -0.097154 -0.062189 -0.126070
0.96230 3.86229 3.50492 -0.007237 -0.036894 0.008756
0.89405 3.71081 10.83523 -0.174663 0.476290 -0.624994
3.40850 3.60253 5.35461 -0.013876 0.016758 -0.050023
3.34589 3.38023 12.56608 0.066268 0.076675 0.104432
1.23929 6.13935 8.94711 -0.104574 -0.219786 0.241676
3.68274 6.07182 7.18273 -0.019985 0.000936 0.065978
3.18950 5.77050 14.46216 0.437871 -0.138488 0.222474
1.08982 8.71998 3.43246 -0.003051 -0.008710 -0.008443
0.84398 8.52481 10.85858 0.264572 -0.127999 -0.077653
3.48793 8.48349 5.35145 -0.012510 -0.030928 -0.056866
3.35017 8.18243 12.62691 0.090852 -0.179274 0.051349
6.07189 1.67656 9.05853 0.019749 -0.043093 -0.176402
8.45604 0.95268 7.21879 0.077337 -0.025191 -0.073267
7.93047 1.18290 14.44786 0.073349 0.005003 -0.045869
5.79779 3.58460 3.47826 0.036450 -0.022176 0.016463
5.83046 4.12716 10.79817 -0.290166 0.852606 -0.187831
8.23616 3.37556 5.37470 0.017977 0.053650 -0.054266
8.15211 3.43811 12.55476 0.000371 0.010944 -0.024849
6.14379 6.60354 9.02142 -0.065180 -0.077125 0.146379
8.51838 5.88055 7.14556 0.055295 0.025268 0.054166
7.97605 6.39949 15.25267 -0.241856 -0.135458 -0.071682
5.86898 8.46188 3.45629 0.037844 0.001627 0.032374
5.73321 9.00119 10.85066 0.325943 -0.655256 0.586051
8.33456 8.27454 5.30321 0.004211 0.003005 -0.078927
8.18114 8.33773 12.75965 0.032799 0.018720 -0.018781
9.40429 3.76960 15.24562 -0.010437 0.011931 0.027765
5.29441 2.08457 15.21536 -0.034201 0.461866 0.276120
5.59086 4.95705 16.43732 0.363879 0.317591 -0.451878
0.68013 0.15666 2.41968 -0.010173 -0.013794 0.007107
0.77674 0.28839 10.27115 -0.117081 0.019537 -0.089676
2.92021 2.35439 6.28671 0.004301 0.015281 0.019754
2.94083 1.82065 12.93797 -0.009421 -0.045240 -0.019260
1.48725 2.62644 2.51923 0.007584 0.035929 -0.001450
1.50449 2.70336 9.72062 -0.021163 -0.162010 -0.087932
4.05737 4.77897 6.27447 0.022050 -0.080229 -0.023882
3.48105 4.26555 13.93625 -0.008100 -0.083783 -0.005805
4.51547 3.01862 4.31122 0.037571 -0.020767 -0.005095
4.35234 3.66185 11.25916 -0.517078 -0.690042 1.238263
2.15280 4.25210 4.55288 -0.046975 0.021529 0.002471
1.91382 3.96352 12.03277 0.023729 0.011591 0.003199
2.58763 0.69299 8.34567 0.033144 -0.004118 -0.032511
1.47771 0.69334 14.93498 -0.080300 -0.013396 -0.007845
0.11914 1.41836 7.87318 -0.042473 0.026756 -0.042121
8.73734 2.24159 15.42161 -0.005122 0.035587 0.011580
0.47749 5.07869 2.56876 -0.005492 -0.010959 0.010834
0.67346 5.14452 10.10211 -0.265177 0.166024 -0.466899
2.98699 7.24018 6.28258 -0.015313 0.055839 -0.022676
3.67591 6.69730 13.18872 0.041726 0.080293 0.252163
1.59822 7.43957 2.49717 0.005324 -0.004975 0.007259
1.38621 7.59228 9.65365 -0.025517 0.123571 0.037619
4.09230 9.67716 6.28416 0.019137 -0.034613 0.007350
3.65850 9.20092 13.85687 0.004565 0.002927 -0.007348
4.62673 7.89546 4.34654 0.019828 0.003523 0.014722
4.26854 8.48829 11.32903 0.212241 0.077619 -0.189869
2.25809 9.11915 4.50065 -0.025810 0.026225 0.014285
1.80263 8.42520 12.17269 0.029956 -0.011062 0.016291
2.68258 5.63446 8.39551 0.065362 0.022349 -0.081339
0.26254 6.26723 7.65904 -0.015105 0.063220 -0.088622
9.00323 5.24582 15.90648 0.095590 -0.044647 0.094317
5.41966 9.63397 2.44706 0.010176 -0.012550 0.000524
5.59094 0.79048 10.34187 0.078785 -0.041087 0.226980
7.94797 1.90773 6.00750 -0.027764 0.032093 0.024069
7.63944 1.95276 13.02596 0.027636 -0.028760 0.015696
6.32127 2.31611 2.53522 -0.016640 0.020919 -0.001751
6.40232 3.17232 9.60885 0.082056 -0.061375 0.175727
8.54868 4.34355 6.64167 -0.013637 -0.094503 -0.048413
8.97350 4.17147 13.72579 0.058917 0.026507 0.003775
9.48451 3.21744 4.35364 0.059485 -0.030281 -0.015432
9.20524 3.18990 11.41077 1.078158 -0.327269 -1.754873
6.96219 3.95791 4.55639 -0.049925 0.014490 -0.001909
6.86113 4.24646 12.05389 0.028810 -0.006010 -0.024369
7.37668 0.95853 8.42851 -0.082616 0.024170 0.064963
6.51088 0.95048 15.24917 -0.017657 -0.108572 -0.007356
4.93530 1.82047 7.91530 0.065220 0.014861 0.070494
3.83134 1.46063 15.51574 -0.022212 -0.127423 0.000670
5.38295 4.77343 2.47535 -0.007172 0.001783 -0.021428
5.71103 5.65066 10.26152 -0.185151 0.063358 -0.351249
8.03299 6.78748 5.88898 -0.033298 0.046463 -0.012131
8.13335 6.99880 13.71458 0.180481 0.036685 -0.041296
6.36138 7.17899 2.51733 0.012017 0.013692 0.000743
6.30128 8.10329 9.62575 -0.007722 0.114051 -0.065317
8.65088 9.21306 6.59520 0.009634 -0.033263 0.002901
8.63729 9.52865 13.90594 0.008473 0.063632 0.014922
9.58184 8.14126 4.28272 0.069270 -0.025088 0.000035
9.10970 8.08260 11.38462 -0.764445 0.358164 1.689120
7.06457 8.87128 4.48811 -0.063621 0.041401 -0.017378
6.73786 8.83532 12.16396 0.016948 0.007667 -0.018388
7.54638 6.06967 8.42733 -0.014242 -0.010142 -0.020808
6.53788 5.63500 15.26046 -0.501718 -0.160625 0.251504
5.05150 6.64868 7.82851 -0.001788 0.019886 -0.061150
4.05551 5.82198 15.90903 1.221793 -1.014885 0.081426
5.52264 3.31003 16.25367 -0.444905 0.567749 -0.263884
5.27807 2.61675 13.65669 -0.043528 -0.070381 -0.070380
8.07593 7.59033 16.36852 0.082901 0.024531 0.065072
1.18047 3.56793 15.77623 -0.004527 0.019302 -0.027328
1.63838 6.28797 14.68252 0.576297 -0.142541 0.389226
6.52746 4.85992 17.88359 -1.323305 0.624336 -0.498965
4.02295 6.39140 18.35297 -1.410329 0.803948 0.002654
0.98784 1.10046 2.51593 0.002806 -0.016535 -0.010769
1.92887 2.91052 1.70251 0.007127 -0.015636 -0.000117
0.91756 5.97300 2.56970 0.009169 0.008456 -0.007493
2.02938 7.68826 1.66312 0.000072 -0.014176 0.010612
5.75480 0.82636 2.53414 0.003694 -0.014534 -0.025607
6.69750 2.58163 1.68004 0.000996 -0.011754 0.005569
5.75744 5.69562 2.54052 0.013706 0.016306 -0.007452
6.75099 7.43171 1.66419 0.005348 -0.018393 0.009396
5.99077 2.21564 13.11449 0.063925 -0.028885 -0.104352
0.79760 0.13804 14.50562 -0.020112 -0.000662 0.003301
7.48080 8.35211 16.27569 -0.007031 0.027619 0.001258
1.44891 2.62747 15.81321 0.030786 -0.039612 0.003391
1.17407 5.96979 15.48212 0.044233 0.043254 -0.025280
7.46608 5.11755 18.03719 -0.813470 0.270294 -0.640998
4.79707 5.94729 18.80965 -0.784415 0.682467 -1.877608
3.62370 6.64057 17.38242 2.643950 -1.694540 2.569336
-----------------------------------------------------------------------------------
total drift: 0.058733 0.057160 0.062690
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.6760155276 eV
energy without entropy= -844.6903138727 energy(sigma->0) = -844.68078164
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.988 0.504 2.124
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.532 2.154
6 0.619 0.975 0.509 2.103
7 0.606 0.928 0.473 2.007
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.946 0.467 2.035
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.624 0.988 0.517 2.130
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
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 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.471 2.036
25 0.629 0.983 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.438 1.938
29 0.623 0.956 0.474 2.052
30 0.629 0.980 0.497 2.105
31 0.596 0.830 0.372 1.797
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.000 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.983 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 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.952 0.006 4.199
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.957 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.245 2.972 0.008 4.225
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 2.973 0.005 4.207
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.975 0.006 4.221
93 1.231 3.007 0.005 4.242
94 1.243 2.895 0.004 4.143
95 1.234 2.978 0.005 4.217
96 1.246 2.984 0.011 4.240
97 1.243 2.957 0.011 4.211
98 1.246 2.957 0.011 4.214
99 1.246 2.947 0.010 4.203
100 1.235 2.931 0.008 4.174
101 1.216 2.934 0.007 4.158
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.145 0.005 0.000 0.151
116 0.136 0.005 0.000 0.142
117 0.115 0.004 0.000 0.119
--------------------------------------------------
tot 108.02 239.04 15.99 363.05
total amount of memory used by VASP MPI-rank0 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1086.105
User time (sec): 895.764
System time (sec): 190.340
Elapsed time (sec): 1086.263
Maximum memory used (kb): 943040.
Average memory used (kb): N/A
Minor page faults: 305520
Major page faults: 0
Voluntary context switches: 22889