iterations/neb0_image04_iter20_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 02:05:30
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 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 0.344 0.347 0.537- 39 1.64 43 1.64 35 1.66 41 1.68
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.331 0.592 0.618- 39 1.61 99 1.64 51 1.65 94 1.71
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 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 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.656 0.651- 92 1.63 97 1.65 82 1.66 62 1.69
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 0.839 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 1.67
30 0.543 0.216 0.650- 95 1.62 78 1.63 96 1.66 76 1.68
31 0.573 0.512 0.702- 92 1.65 95 1.65 100 1.72 94 1.73
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 1.66
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.357 0.438 0.595- 10 1.61 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 1.68
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 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.377 0.687 0.564- 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 0.925 0.539 0.679- 29 1.67 24 1.69
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 0.429 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.58 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.704 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.63 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 0.719 0.585- 28 1.65 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.886 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 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.669 0.578 0.652- 24 1.63 31 1.65
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.424 0.593 0.680- 10 1.71 31 1.73
95 0.562 0.344 0.693- 30 1.62 31 1.65
96 0.542 0.269 0.583- 110 0.98 30 1.66
97 0.830 0.779 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.172 0.645 0.627- 114 0.98 10 1.64
100 0.669 0.497 0.764- 115 0.99 31 1.72
101 0.411 0.654 0.784- 117 0.95 116 0.96
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 0.228 0.560- 96 0.98
111 0.082 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.119 0.613 0.660- 99 0.98
115 0.766 0.526 0.767- 100 0.99
116 0.493 0.611 0.797- 101 0.96
117 0.400 0.662 0.743- 101 0.95
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
0.302419830 0.087998610 0.608710300
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343531110 0.347448910 0.536585530
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.330690750 0.591772210 0.618351060
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.343879590 0.839100370 0.539033370
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.814025140 0.121622530 0.616691270
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836236980 0.352871400 0.535812380
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.817328190 0.656113690 0.651072290
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839475470 0.856171740 0.544537250
0.965106870 0.386962800 0.650710240
0.542739570 0.215667470 0.650160480
0.573114160 0.511678730 0.702371140
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302349070 0.186838960 0.552149590
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.356985040 0.438032700 0.595185460
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196191930 0.406774060 0.513761170
0.265553040 0.071117070 0.356231120
0.151009310 0.071646410 0.637410830
0.012226590 0.145558030 0.336063180
0.896373480 0.230651540 0.658262270
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.377430620 0.687189410 0.563692650
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375164280 0.943936320 0.591440080
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.184972720 0.864824770 0.519704660
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925317990 0.538786740 0.679232820
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784008850 0.200322060 0.555964980
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920570170 0.428586040 0.585849210
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.703942570 0.435958840 0.514484140
0.757023620 0.098367930 0.359767150
0.668061050 0.096737040 0.650929600
0.506479600 0.186823210 0.337860890
0.392674230 0.148255360 0.662323360
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.834975830 0.718575280 0.585341050
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886421180 0.978223200 0.593554400
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691273810 0.906951000 0.519212060
0.774439330 0.622893030 0.359716800
0.668837550 0.578385510 0.651545990
0.518404930 0.682313640 0.334156250
0.424278250 0.592610640 0.679917410
0.561578070 0.343862680 0.693463300
0.541840840 0.268994550 0.582990350
0.829511020 0.779381340 0.698896960
0.121382760 0.365939780 0.673167870
0.172479340 0.644792050 0.627429690
0.669415260 0.497412910 0.763516660
0.411186630 0.654124010 0.783634090
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
0.615156980 0.227744710 0.559816070
0.081528760 0.014505800 0.619067570
0.767962250 0.857633790 0.694857000
0.148667890 0.269217520 0.674753620
0.119380420 0.613396610 0.660244480
0.766302980 0.526078350 0.767337080
0.493464170 0.610869590 0.797316770
0.399813730 0.662020340 0.743476090
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
0.30241983 0.08799861 0.60871030
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34353111 0.34744891 0.53658553
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33069075 0.59177221 0.61835106
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34387959 0.83910037 0.53903337
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81402514 0.12162253 0.61669127
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83623698 0.35287140 0.53581238
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81732819 0.65611369 0.65107229
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83947547 0.85617174 0.54453725
0.96510687 0.38696280 0.65071024
0.54273957 0.21566747 0.65016048
0.57311416 0.51167873 0.70237114
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30234907 0.18683896 0.55214959
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35698504 0.43803270 0.59518546
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19619193 0.40677406 0.51376117
0.26555304 0.07111707 0.35623112
0.15100931 0.07164641 0.63741083
0.01222659 0.14555803 0.33606318
0.89637348 0.23065154 0.65826227
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37743062 0.68718941 0.56369265
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37516428 0.94393632 0.59144008
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18497272 0.86482477 0.51970466
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92531799 0.53878674 0.67923282
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78400885 0.20032206 0.55596498
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92057017 0.42858604 0.58584921
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70394257 0.43595884 0.51448414
0.75702362 0.09836793 0.35976715
0.66806105 0.09673704 0.65092960
0.50647960 0.18682321 0.33786089
0.39267423 0.14825536 0.66232336
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83497583 0.71857528 0.58534105
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88642118 0.97822320 0.59355440
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69127381 0.90695100 0.51921206
0.77443933 0.62289303 0.35971680
0.66883755 0.57838551 0.65154599
0.51840493 0.68231364 0.33415625
0.42427825 0.59261064 0.67991741
0.56157807 0.34386268 0.69346330
0.54184084 0.26899455 0.58299035
0.82951102 0.77938134 0.69889696
0.12138276 0.36593978 0.67316787
0.17247934 0.64479205 0.62742969
0.66941526 0.49741291 0.76351666
0.41118663 0.65412401 0.78363409
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
0.61515698 0.22774471 0.55981607
0.08152876 0.01450580 0.61906757
0.76796225 0.85763379 0.69485700
0.14866789 0.26921752 0.67475362
0.11938042 0.61339661 0.66024448
0.76630298 0.52607835 0.76733708
0.49346417 0.61086959 0.79731677
0.39981373 0.66202034 0.74347609
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.94687560 0.85748662 14.26067012
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34747707 3.38565336 12.57095409
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.22235649 5.76641778 14.48653076
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35087277 8.17646252 12.62830130
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.93212145 1.18512885 14.44764573
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.14856073 3.43849184 12.55284098
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.96430743 6.39338175 15.25311327
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18011761 8.34281141 12.75724444
9.40431018 3.77068935 15.24463128
5.28862805 2.10153284 15.23175167
5.58460777 4.98596128 16.45492631
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94618609 1.82061861 12.93558391
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47857646 4.26833080 13.94381450
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91175695 3.96373661 12.03623229
2.58763380 0.69298749 8.34566869
1.47148304 0.69814555 14.93305695
0.11913981 1.41836402 7.87318064
8.73455003 2.24754241 15.42155782
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.67780474 6.69619351 13.20601102
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65572080 9.19801756 13.85606893
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80243337 8.42712930 12.17547447
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01659460 5.25011041 15.91284915
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.63963312 1.95200226 13.02496964
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97033032 4.17627952 13.72508782
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.85944166 4.24812244 12.05316980
7.37668040 0.95852859 8.42850966
6.50980065 0.94263667 15.24977037
4.93529930 1.82046514 7.91529682
3.82634335 1.44464767 15.51669973
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.13627168 7.00202747 13.71318281
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63757163 9.53211989 13.90560255
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73599321 8.83762077 12.16393399
7.54638465 6.06966901 8.42733008
6.51736712 5.63597349 15.26421096
5.05150353 6.64868245 7.82850569
4.13430304 5.77458771 15.92888751
5.47219642 3.35070799 16.24623628
5.27987053 2.62116897 13.65811136
8.08302082 7.59454118 16.37353433
1.18279246 3.56583432 15.77076144
1.68069388 6.28306007 14.69922200
6.52299651 4.84695057 17.88742399
4.00673410 6.37399367 18.35872870
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
5.99428646 2.21921733 13.11519175
0.79444233 0.14134916 14.50331693
7.48326991 8.35705809 16.27888744
1.44866749 2.62334166 15.80791189
1.16328101 5.97713285 15.46799640
7.46710145 5.12627579 17.97692756
4.80847278 5.95250876 18.67928215
3.89591293 6.45093804 17.41791992
--------------------------------------------------------------------------------------------------------
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) : 0.4230598E+04 (-0.2385879E+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 = 45913.09567534
-Hartree energ DENC = -76027.96930504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.61863445
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02519258
eigenvalues EBANDS = -1927.23168628
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.59842746 eV
energy without entropy = 4230.57323487 energy(sigma->0) = 4230.59002993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4659239E+04 (-0.4564966E+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 = 45913.09567534
-Hartree energ DENC = -76027.96930504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.61863445
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00857860
eigenvalues EBANDS = -6586.45411343
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.64061368 eV
energy without entropy = -428.64919228 energy(sigma->0) = -428.64347321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5133093E+03 (-0.5110575E+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 = 45913.09567534
-Hartree energ DENC = -76027.96930504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.61863445
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03498259
eigenvalues EBANDS = -7099.78981093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.94990718 eV
energy without entropy = -941.98488978 energy(sigma->0) = -941.96156805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1230188E+02 (-0.1225470E+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 = 45913.09567534
-Hartree energ DENC = -76027.96930504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.61863445
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03476431
eigenvalues EBANDS = -7112.09147166
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.25178620 eV
energy without entropy = -954.28655052 energy(sigma->0) = -954.26337431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4042067E+00 (-0.4036209E+00)
number of electron 559.9999982 magnetization
augmentation part 51.8939235 magnetization
Broyden mixing:
rms(total) = 0.81022E+01 rms(broyden)= 0.80966E+01
rms(prec ) = 0.84153E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45913.09567534
-Hartree energ DENC = -76027.96930504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.61863445
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03461738
eigenvalues EBANDS = -7112.49553141
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.65599288 eV
energy without entropy = -954.69061027 energy(sigma->0) = -954.66753201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082410E+03 (-0.4713007E+02)
number of electron 559.9999987 magnetization
augmentation part 42.2272316 magnetization
Broyden mixing:
rms(total) = 0.37529E+01 rms(broyden)= 0.37506E+01
rms(prec ) = 0.37856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1308
1.1308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45913.09567534
-Hartree energ DENC = -77335.57804770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.51680134
PAW double counting = 45758.53109048 -45361.85104632
entropy T*S EENTRO = 0.01237922
eigenvalues EBANDS = -5756.85906232
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41503896 eV
energy without entropy = -846.42741818 energy(sigma->0) = -846.41916536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4524453E+00 (-0.1447350E+01)
number of electron 559.9999988 magnetization
augmentation part 41.5539969 magnetization
Broyden mixing:
rms(total) = 0.14583E+01 rms(broyden)= 0.14581E+01
rms(prec ) = 0.14863E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
1.2734 1.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45913.09567534
-Hartree energ DENC = -77542.19098715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.46411138
PAW double counting = 65170.18475000 -64773.12845103
entropy T*S EENTRO = 0.01159623
eigenvalues EBANDS = -5561.11645940
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96259364 eV
energy without entropy = -845.97418987 energy(sigma->0) = -845.96645905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3230652E+00 (-0.9662871E-01)
number of electron 559.9999988 magnetization
augmentation part 41.7627968 magnetization
Broyden mixing:
rms(total) = 0.59849E+00 rms(broyden)= 0.59847E+00
rms(prec ) = 0.61572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5588
1.0857 1.0857 2.5050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45913.09567534
-Hartree energ DENC = -77639.72855432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.37325627
PAW double counting = 75014.69295923 -74617.68333984
entropy T*S EENTRO = 0.01159681
eigenvalues EBANDS = -5467.11829292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63952843 eV
energy without entropy = -845.65112524 energy(sigma->0) = -845.64339404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4150745E-01 (-0.4179176E-01)
number of electron 559.9999988 magnetization
augmentation part 41.6885489 magnetization
Broyden mixing:
rms(total) = 0.85817E-01 rms(broyden)= 0.85772E-01
rms(prec ) = 0.96302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4919
2.5150 1.0350 1.0350 1.3826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45913.09567534
-Hartree energ DENC = -77766.15574809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.27540393
PAW double counting = 82828.37537304 -82431.93034734
entropy T*S EENTRO = 0.01159667
eigenvalues EBANDS = -5345.98714553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59802099 eV
energy without entropy = -845.60961765 energy(sigma->0) = -845.60188654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4524031E-02 (-0.6975887E-02)
number of electron 559.9999988 magnetization
augmentation part 41.6479457 magnetization
Broyden mixing:
rms(total) = 0.59654E-01 rms(broyden)= 0.59625E-01
rms(prec ) = 0.67991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
2.5532 1.6469 1.0239 1.0239 0.6625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45913.09567534
-Hartree energ DENC = -77789.22318017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.78825421
PAW double counting = 82380.30499186 -81983.82463525
entropy T*S EENTRO = 0.01159648
eigenvalues EBANDS = -5323.47241847
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60254502 eV
energy without entropy = -845.61414150 energy(sigma->0) = -845.60641051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1385361E-02 (-0.6557829E-03)
number of electron 559.9999988 magnetization
augmentation part 41.6600900 magnetization
Broyden mixing:
rms(total) = 0.33671E-01 rms(broyden)= 0.33668E-01
rms(prec ) = 0.42674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.5060 2.2473 1.0252 1.0252 1.0067 1.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45913.09567534
-Hartree energ DENC = -77801.07807271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91496811
PAW double counting = 82179.70488507 -81783.14518934
entropy T*S EENTRO = 0.01159661
eigenvalues EBANDS = -5311.82219373
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60115966 eV
energy without entropy = -845.61275626 energy(sigma->0) = -845.60502519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.7067587E-03 (-0.6694383E-03)
number of electron 559.9999988 magnetization
augmentation part 41.6606589 magnetization
Broyden mixing:
rms(total) = 0.11638E-01 rms(broyden)= 0.11625E-01
rms(prec ) = 0.21149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4926
2.9166 2.5119 1.1421 1.1421 0.9096 0.9128 0.9128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45913.09567534
-Hartree energ DENC = -77819.13903467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06123627
PAW double counting = 81856.26971186 -81459.64311979
entropy T*S EENTRO = 0.01159692
eigenvalues EBANDS = -5293.97368983
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60045290 eV
energy without entropy = -845.61204982 energy(sigma->0) = -845.60431854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1745573E-02 (-0.4114482E-03)
number of electron 559.9999988 magnetization
augmentation part 41.6656530 magnetization
Broyden mixing:
rms(total) = 0.13304E-01 rms(broyden)= 0.13298E-01
rms(prec ) = 0.17808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4962
3.0885 2.5420 1.1472 1.1472 1.1419 1.1419 0.8804 0.8804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45913.09567534
-Hartree energ DENC = -77832.58578511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13711236
PAW double counting = 81761.21250779 -81364.53939243
entropy T*S EENTRO = 0.01159725
eigenvalues EBANDS = -5280.65108466
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60219847 eV
energy without entropy = -845.61379572 energy(sigma->0) = -845.60606422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3277732E-02 (-0.2839854E-03)
number of electron 559.9999988 magnetization
augmentation part 41.6647359 magnetization
Broyden mixing:
rms(total) = 0.93348E-02 rms(broyden)= 0.93260E-02
rms(prec ) = 0.12433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5943
3.4418 2.3694 2.3174 1.1362 1.1362 0.9244 1.0114 1.0058 1.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45913.09567534
-Hartree energ DENC = -77840.93401571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16822764
PAW double counting = 81804.54605351 -81407.87171725
entropy T*S EENTRO = 0.01159743
eigenvalues EBANDS = -5272.33846815
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60547620 eV
energy without entropy = -845.61707363 energy(sigma->0) = -845.60934201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4513136E-02 (-0.1182673E-03)
number of electron 559.9999988 magnetization
augmentation part 41.6632600 magnetization
Broyden mixing:
rms(total) = 0.37273E-02 rms(broyden)= 0.37211E-02
rms(prec ) = 0.55917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7002
4.7197 2.7589 2.4793 1.0772 1.0772 1.0856 1.0856 0.8879 0.9154 0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45913.09567534
-Hartree energ DENC = -77850.49511192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20360084
PAW double counting = 81900.73797869 -81504.06940953
entropy T*S EENTRO = 0.01159779
eigenvalues EBANDS = -5262.81149154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60998934 eV
energy without entropy = -845.62158713 energy(sigma->0) = -845.61385527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2205990E-02 (-0.4538491E-04)
number of electron 559.9999988 magnetization
augmentation part 41.6618428 magnetization
Broyden mixing:
rms(total) = 0.35794E-02 rms(broyden)= 0.35779E-02
rms(prec ) = 0.42839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7087
5.3150 2.7939 2.4762 0.9969 0.9969 1.0516 1.0516 1.1258 1.1258 0.9761
0.8863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45913.09567534
-Hartree energ DENC = -77855.10627903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21139642
PAW double counting = 81912.53098641 -81515.86648942
entropy T*S EENTRO = 0.01159800
eigenvalues EBANDS = -5258.20625404
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.61219533 eV
energy without entropy = -845.62379333 energy(sigma->0) = -845.61606133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1067920E-02 (-0.1849373E-04)
number of electron 559.9999988 magnetization
augmentation part 41.6619561 magnetization
Broyden mixing:
rms(total) = 0.23584E-02 rms(broyden)= 0.23568E-02
rms(prec ) = 0.28354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7290
5.6674 2.7835 2.4518 1.3917 1.3917 1.1997 1.0579 1.0579 0.8776 0.8776
0.9958 0.9958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45913.09567534
-Hartree energ DENC = -77856.40454065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20829995
PAW double counting = 81900.77738851 -81504.11358385
entropy T*S EENTRO = 0.01159807
eigenvalues EBANDS = -5256.90527161
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.61326325 eV
energy without entropy = -845.62486132 energy(sigma->0) = -845.61712927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.7686459E-03 (-0.2844703E-05)
number of electron 559.9999988 magnetization
augmentation part 41.6622222 magnetization
Broyden mixing:
rms(total) = 0.12134E-02 rms(broyden)= 0.12131E-02
rms(prec ) = 0.15861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8705
6.9824 3.1671 2.5284 2.4340 0.9689 0.9689 1.1946 1.1946 1.0412 1.0412
0.9589 0.9589 0.8774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45913.09567534
-Hartree energ DENC = -77857.08213720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20412547
PAW double counting = 81889.49827669 -81492.83500849
entropy T*S EENTRO = 0.01159811
eigenvalues EBANDS = -5256.22373280
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.61403189 eV
energy without entropy = -845.62563000 energy(sigma->0) = -845.61789793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.5283581E-03 (-0.3204784E-05)
number of electron 559.9999988 magnetization
augmentation part 41.6625076 magnetization
Broyden mixing:
rms(total) = 0.70889E-03 rms(broyden)= 0.70840E-03
rms(prec ) = 0.85824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8778
7.2253 3.3796 2.5886 2.4653 1.3185 1.3185 0.9931 0.9931 1.0358 1.0358
0.8855 0.8855 1.1203 1.0439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45913.09567534
-Hartree energ DENC = -77857.74333901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20156119
PAW double counting = 81885.20370380 -81488.54131690
entropy T*S EENTRO = 0.01159819
eigenvalues EBANDS = -5255.55961385
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.61456025 eV
energy without entropy = -845.62615844 energy(sigma->0) = -845.61842632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.1216615E-03 (-0.3167461E-05)
number of electron 559.9999988 magnetization
augmentation part 41.6622301 magnetization
Broyden mixing:
rms(total) = 0.63512E-03 rms(broyden)= 0.63396E-03
rms(prec ) = 0.70227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8333
7.4661 3.5017 2.7910 2.4684 1.3153 1.3153 0.9892 0.9892 1.1334 1.1334
0.9343 0.9343 0.9441 0.7918 0.7918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45913.09567534
-Hartree energ DENC = -77857.85503518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20434934
PAW double counting = 81885.95385931 -81489.29146063
entropy T*S EENTRO = 0.01159823
eigenvalues EBANDS = -5255.45083933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.61468191 eV
energy without entropy = -845.62628015 energy(sigma->0) = -845.61854799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3425124E-04 (-0.4180051E-06)
number of electron 559.9999988 magnetization
augmentation part 41.6623815 magnetization
Broyden mixing:
rms(total) = 0.59932E-03 rms(broyden)= 0.59927E-03
rms(prec ) = 0.64082E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8170
7.4770 3.6124 2.8113 2.4521 1.3664 1.3664 1.3846 1.0615 1.0615 0.8593
0.8995 0.8995 0.9758 0.9758 0.9346 0.9346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45913.09567534
-Hartree energ DENC = -77857.88135136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20395119
PAW double counting = 81885.19736771 -81488.53399646
entropy T*S EENTRO = 0.01159824
eigenvalues EBANDS = -5255.42513181
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.61471616 eV
energy without entropy = -845.62631441 energy(sigma->0) = -845.61858224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1820906E-04 (-0.1732456E-06)
number of electron 559.9999988 magnetization
augmentation part 41.6624138 magnetization
Broyden mixing:
rms(total) = 0.32265E-03 rms(broyden)= 0.32257E-03
rms(prec ) = 0.35239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9113
7.9646 4.6279 2.9230 2.4797 2.1537 1.3017 1.3017 1.0148 1.0148 0.9706
0.9706 0.9847 0.9847 1.0353 1.0094 0.8772 0.8772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45913.09567534
-Hartree energ DENC = -77857.89071518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20427189
PAW double counting = 81886.41375221 -81489.74996470
entropy T*S EENTRO = 0.01159825
eigenvalues EBANDS = -5255.41652318
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.61473437 eV
energy without entropy = -845.62633262 energy(sigma->0) = -845.61860046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1183511E-04 (-0.1565838E-06)
number of electron 559.9999988 magnetization
augmentation part 41.6624031 magnetization
Broyden mixing:
rms(total) = 0.12027E-03 rms(broyden)= 0.12008E-03
rms(prec ) = 0.13805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9005
8.0178 4.7198 2.8787 2.4742 2.3438 1.3547 1.3547 1.0475 1.0475 1.0034
1.0034 1.2182 1.0572 1.0572 1.0135 0.8571 0.8802 0.8802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45913.09567534
-Hartree energ DENC = -77857.92802786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20475111
PAW double counting = 81887.00929085 -81490.34517799
entropy T*S EENTRO = 0.01159827
eigenvalues EBANDS = -5255.38002692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.61474621 eV
energy without entropy = -845.62634448 energy(sigma->0) = -845.61861230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2019493E-05 (-0.6597775E-07)
number of electron 559.9999988 magnetization
augmentation part 41.6624031 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45913.09567534
-Hartree energ DENC = -77857.94426586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20495821
PAW double counting = 81887.36083913 -81490.69683273
entropy T*S EENTRO = 0.01159828
eigenvalues EBANDS = -5255.36389158
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.61474823 eV
energy without entropy = -845.62634651 energy(sigma->0) = -845.61861432
--------------------------------------------------------------------------------------------------------
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 -90.2720 2 -90.2800 3 -90.1568 4 -89.9628 5 -90.0296
6 -90.2163 7 -90.3612 8 -90.1635 9 -90.2263 10 -90.2764
11 -89.9369 12 -90.3891 13 -90.2044 14 -90.2640 15 -90.4176
16 -90.2607 17 -91.1241 18 -89.9761 19 -90.3431 20 -90.1874
21 -90.4189 22 -90.2099 23 -90.1574 24 -90.6641 25 -89.9564
26 -90.5241 27 -90.1824 28 -91.1547 29 -90.7648 30 -90.5858
31 -91.1037 32 -75.4572 33 -76.2634 34 -76.1393 35 -75.9624
36 -76.4711 37 -76.0842 38 -76.1334 39 -75.8051 40 -76.0630
41 -76.1955 42 -76.0717 43 -75.7002 44 -76.1674 45 -76.2778
46 -76.1695 47 -76.7011 48 -75.4851 49 -75.9567 50 -76.0934
51 -76.0719 52 -76.4428 53 -76.1920 54 -76.1476 55 -76.1519
56 -76.0517 57 -76.2780 58 -76.0524 59 -76.3207 60 -76.1009
61 -76.0567 62 -76.5234 63 -75.4859 64 -76.4549 65 -76.1217
66 -76.8746 67 -76.5209 68 -76.3900 69 -76.1057 70 -76.5534
71 -76.0738 72 -76.3135 73 -76.0573 74 -76.5105 75 -76.2429
76 -76.6872 77 -76.2618 78 -76.2597 79 -75.5109 80 -76.0691
81 -76.0803 82 -76.4694 83 -76.5072 84 -76.2039 85 -76.1473
86 -76.8802 87 -76.0512 88 -76.4894 89 -76.0405 90 -76.4423
91 -76.1550 92 -76.1921 93 -76.1662 94 -76.2237 95 -76.3402
96 -76.3716 97 -76.2824 98 -76.2913 99 -76.0331 100 -76.2196
101 -75.1257 102 -38.9451 103 -40.6843 104 -38.9820 105 -40.6438
106 -38.9573 107 -40.7277 108 -38.9868 109 -40.7127 110 -40.3421
111 -40.2952 112 -40.4995 113 -40.1545 114 -40.0505 115 -40.2980
116 -39.5314 117 -39.4396
E-fermi : -1.7034 XC(G=0): -6.1450 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.7375 2.00000
4 -21.6445 2.00000
5 -21.6060 2.00000
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250 -3.2364 2.00000
251 -3.2139 2.00000
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255 -3.1281 2.00000
256 -3.1073 2.00000
257 -3.0876 2.00000
258 -3.0675 2.00000
259 -3.0529 2.00000
260 -3.0444 2.00000
261 -3.0206 2.00000
262 -3.0055 2.00000
263 -2.9820 2.00000
264 -2.9643 2.00000
265 -2.9607 2.00000
266 -2.9232 2.00000
267 -2.8785 2.00000
268 -2.8446 2.00000
269 -2.8205 2.00000
270 -2.7865 2.00000
271 -2.7283 2.00000
272 -2.7217 2.00000
273 -2.6778 2.00000
274 -2.6454 2.00000
275 -2.5743 2.00000
276 -2.5592 2.00000
277 -2.5097 2.00000
278 -2.4358 2.00000
279 -2.4290 2.00000
280 -1.8720 2.00047
281 2.3728 -0.00000
282 3.0816 -0.00000
283 3.1951 -0.00000
284 3.7041 0.00000
285 4.3707 0.00000
286 4.4340 0.00000
287 4.4610 0.00000
288 4.4786 0.00000
289 4.5740 0.00000
290 4.6629 0.00000
291 4.8100 0.00000
292 4.9103 0.00000
293 5.1516 0.00000
294 5.1935 0.00000
295 5.2395 0.00000
296 5.2959 0.00000
297 5.3552 0.00000
298 5.3783 0.00000
299 5.4247 0.00000
300 5.4644 0.00000
301 5.5779 0.00000
302 5.6576 0.00000
303 5.6807 0.00000
304 5.7484 0.00000
305 5.7704 0.00000
306 5.8442 0.00000
307 5.9312 0.00000
308 6.0108 0.00000
309 6.0346 0.00000
310 6.0947 0.00000
311 6.1900 0.00000
312 6.2326 0.00000
313 6.2377 0.00000
314 6.2534 0.00000
315 6.2916 0.00000
316 6.3294 0.00000
317 6.3662 0.00000
318 6.3933 0.00000
319 6.4106 0.00000
320 6.4337 0.00000
321 6.5467 0.00000
322 6.5552 0.00000
323 6.5876 0.00000
324 6.6274 0.00000
325 6.6496 0.00000
326 6.6726 0.00000
327 6.7087 0.00000
328 6.7383 0.00000
329 6.7859 0.00000
330 6.8066 0.00000
331 6.8237 0.00000
332 6.8330 0.00000
333 6.8696 0.00000
334 6.8914 0.00000
335 6.9214 0.00000
336 6.9447 0.00000
337 6.9770 0.00000
338 7.0043 0.00000
339 7.0556 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8305 2.00000
3 -21.7534 2.00000
4 -21.6600 2.00000
5 -21.5763 2.00000
6 -21.5445 2.00000
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335 6.9705 0.00000
336 6.9849 0.00000
337 6.9979 0.00000
338 7.0207 0.00000
339 7.0659 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
13.357 -7.078 0.199 0.013 0.077 -0.081 -0.007 -0.034
-7.078 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 -1.965
-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 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57492.02778 57466.46240-69045.58300 -52.02842 359.46669 -128.27030
Hartree 67467.20365 67181.78307-56790.98853 12.64309 413.37870 -88.02994
E(xc) -2610.11495 -2608.65264 -2609.92255 0.67211 -0.15360 -0.32144
Local ************************117936.63421 50.58488 -795.01642 186.29654
n-local -801.51576 -795.72162 -784.58190 -10.77649 -5.45971 0.92029
augment 335.50201 331.92490 329.88191 0.64964 2.02692 1.65080
Kinetic 10528.74835 10473.32121 10437.70807 8.52029 30.07959 22.20426
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.4624573 -26.6488665 -43.2546000 10.2650881 4.3221748 -5.5497991
in kB -16.8986386 -19.1936232 -31.1537639 7.3933439 3.1130102 -3.9971964
external PRESSURE = -22.4153419 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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0.874E+02 -.150E+03 -.705E+03 -.985E+02 0.173E+03 0.678E+03 0.115E+02 -.225E+02 0.276E+02 0.151E-04 0.204E-03 0.888E-03
-.562E+02 0.278E+02 -.916E+03 0.372E+02 -.463E+02 0.938E+03 0.179E+02 0.194E+02 -.219E+02 -.172E-03 0.252E-04 0.683E-03
0.121E+03 -.118E+03 -.777E+03 -.152E+03 0.133E+03 0.805E+03 0.302E+02 -.146E+02 -.252E+02 -.439E-03 0.179E-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 -.122E-04 -.746E-04 -.968E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.171E-04 -.487E-04 -.230E-04
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.915E-05 -.339E-04 0.270E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.128E-04 0.457E-04 -.570E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.170E-04 -.698E-04 0.122E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.609E-05 -.539E-04 0.585E-05
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.363E-04 -.508E-04 0.488E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.111E-05 0.500E-04 -.128E-04
-.316E+02 0.390E+02 -.276E+02 0.371E+02 -.421E+02 0.231E+02 -.559E+01 0.310E+01 0.450E+01 0.161E-04 -.368E-04 0.225E-04
0.455E+02 0.547E+02 -.955E+02 -.513E+02 -.594E+02 0.921E+02 0.578E+01 0.467E+01 0.340E+01 -.941E-05 -.355E-04 0.542E-04
0.475E+02 -.749E+02 -.145E+03 -.523E+02 0.813E+02 0.145E+03 0.496E+01 -.652E+01 0.545E+00 0.598E-05 -.778E-04 0.905E-04
-.247E+02 0.748E+02 -.162E+03 0.271E+02 -.826E+02 0.162E+03 -.238E+01 0.776E+01 -.428E+00 0.891E-05 -.646E-06 0.169E-03
0.317E+02 -.486E+01 -.196E+03 -.361E+02 0.243E+01 0.203E+03 0.451E+01 0.243E+01 -.640E+01 -.760E-05 0.204E-04 0.192E-03
-.870E+02 -.207E+02 -.154E+03 0.935E+02 0.230E+02 0.155E+03 -.748E+01 -.202E+01 -.967E+00 -.544E-04 0.767E-06 0.561E-04
-.533E+02 0.202E+02 -.153E+03 0.609E+02 -.240E+02 0.156E+03 -.704E+01 0.370E+01 -.334E+01 -.869E-04 0.218E-04 0.374E-04
0.319E+02 -.398E+02 -.754E+02 -.332E+02 0.406E+02 0.654E+02 0.152E+01 -.947E+00 0.873E+01 -.497E-04 0.451E-04 0.182E-03
-----------------------------------------------------------------------------------------------
-.129E+03 -.589E+02 0.771E+02 -.178E-12 0.313E-12 0.273E-11 0.129E+03 0.589E+02 -.771E+02 -.681E-03 -.236E-03 0.221E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.002974 0.076118 0.106139
3.62532 1.19678 7.19420 -0.072525 -0.050257 -0.049093
2.94688 0.85749 14.26067 0.068209 -0.013263 -0.026528
0.96230 3.86229 3.50492 -0.007126 -0.036331 0.000073
0.89405 3.71081 10.83523 -0.136499 0.477705 -0.579247
3.40850 3.60253 5.35461 -0.014305 0.016161 -0.058709
3.34748 3.38565 12.57095 0.044365 -0.040233 0.070706
1.23929 6.13935 8.94711 -0.105399 -0.226749 0.230187
3.68274 6.07182 7.18273 -0.020228 0.000404 0.055681
3.22236 5.76642 14.48653 0.394764 -0.131660 0.281082
1.08982 8.71998 3.43246 -0.002769 -0.008805 -0.016994
0.84398 8.52481 10.85858 0.297204 -0.122282 -0.047939
3.48793 8.48349 5.35145 -0.012381 -0.029811 -0.065640
3.35087 8.17646 12.62830 0.079817 -0.096339 0.087059
6.07189 1.67656 9.05853 0.014325 -0.050688 -0.180548
8.45604 0.95268 7.21879 0.076801 -0.025419 -0.081392
7.93212 1.18513 14.44765 -0.125642 -0.016086 0.044796
5.79779 3.58460 3.47826 0.036223 -0.021153 0.006963
5.83046 4.12716 10.79817 -0.336814 0.848195 -0.235334
8.23616 3.37556 5.37470 0.017567 0.054187 -0.063488
8.14856 3.43849 12.55284 0.118890 0.005310 0.021254
6.14379 6.60354 9.02142 -0.064395 -0.077898 0.135651
8.51838 5.88055 7.14556 0.054030 0.023750 0.044260
7.96431 6.39338 15.25311 -0.058826 0.100538 -0.027182
5.86898 8.46188 3.45629 0.037981 0.000962 0.023337
5.73321 9.00119 10.85066 0.302054 -0.631397 0.557315
8.33456 8.27454 5.30321 0.004003 0.004436 -0.088054
8.18012 8.34281 12.75724 0.061163 -0.035018 0.066392
9.40431 3.77069 15.24463 0.103322 0.029810 0.012421
5.28863 2.10153 15.23175 -0.090388 0.138815 -0.030829
5.58461 4.98596 16.45493 0.797013 -0.756033 -0.962133
0.68013 0.15666 2.41968 -0.010174 -0.014533 0.010339
0.77674 0.28839 10.27115 -0.118544 0.012591 -0.083634
2.92021 2.35439 6.28671 0.004353 0.013719 0.023704
2.94619 1.82062 12.93558 -0.029543 0.021774 -0.016381
1.48725 2.62644 2.51923 0.007126 0.036978 0.001866
1.50449 2.70336 9.72062 -0.022384 -0.155106 -0.081405
4.05737 4.77897 6.27447 0.022225 -0.077146 -0.018766
3.47858 4.26833 13.94381 0.069746 -0.209784 -0.026187
4.51547 3.01862 4.31122 0.035379 -0.020772 -0.000362
4.35234 3.66185 11.25916 -0.544707 -0.659692 1.283203
2.15280 4.25210 4.55288 -0.044809 0.021579 0.007197
1.91176 3.96374 12.03623 0.064519 0.003729 -0.001044
2.58763 0.69299 8.34567 0.030667 -0.004607 -0.029258
1.47148 0.69815 14.93306 -0.053246 -0.005648 -0.037051
0.11914 1.41836 7.87318 -0.040840 0.026836 -0.037929
8.73455 2.24754 15.42156 -0.035911 -0.000538 0.023461
0.47749 5.07869 2.56876 -0.005416 -0.011881 0.014440
0.67346 5.14452 10.10211 -0.261735 0.166879 -0.464162
2.98699 7.24018 6.28258 -0.015313 0.053361 -0.017620
3.67780 6.69619 13.20601 0.231388 0.112381 0.238665
1.59822 7.43957 2.49717 0.004789 -0.003498 0.010784
1.38621 7.59228 9.65365 -0.023389 0.128030 0.050211
4.09230 9.67716 6.28416 0.019259 -0.032933 0.011363
3.65572 9.19802 13.85607 -0.019280 -0.015786 -0.033863
4.62673 7.89546 4.34654 0.017544 0.003561 0.019483
4.26854 8.48829 11.32903 0.159949 0.005006 -0.133237
2.25809 9.11915 4.50065 -0.023764 0.026104 0.018947
1.80243 8.42713 12.17547 0.043553 -0.071206 -0.033058
2.68258 5.63446 8.39551 0.062988 0.023540 -0.075659
0.26254 6.26723 7.65904 -0.012244 0.064544 -0.082968
9.01659 5.25011 15.91285 -0.182881 0.049912 -0.044503
5.41966 9.63397 2.44706 0.010177 -0.013174 0.003861
5.59094 0.79048 10.34187 0.077953 -0.044635 0.223208
7.94797 1.90773 6.00750 -0.027453 0.030287 0.028458
7.63963 1.95200 13.02497 0.040441 0.023831 -0.011686
6.32127 2.31611 2.53522 -0.016941 0.021759 0.001574
6.40232 3.17232 9.60885 0.083643 -0.055725 0.183897
8.54868 4.34355 6.64167 -0.013213 -0.091606 -0.043391
8.97033 4.17628 13.72509 0.009782 0.013438 0.020456
9.48451 3.21744 4.35364 0.057186 -0.030685 -0.010774
9.20524 3.18990 11.41077 1.035943 -0.318185 -1.719145
6.96219 3.95791 4.55639 -0.047387 0.014353 0.003163
6.85944 4.24812 12.05317 0.045264 0.004434 -0.000140
7.37668 0.95853 8.42851 -0.083403 0.025071 0.068688
6.50980 0.94264 15.24977 -0.175427 0.290062 0.030393
4.93530 1.82047 7.91530 0.067793 0.016278 0.073727
3.82634 1.44465 15.51670 0.243568 0.079246 -0.019663
5.38295 4.77343 2.47535 -0.007029 0.000540 -0.016994
5.71103 5.65066 10.26152 -0.186717 0.069497 -0.351370
8.03299 6.78748 5.88898 -0.032935 0.044304 -0.007100
8.13627 7.00203 13.71318 0.102995 -0.047637 0.111149
6.36138 7.17899 2.51733 0.011663 0.015563 0.004571
6.30128 8.10329 9.62575 -0.005330 0.114605 -0.058911
8.65088 9.21306 6.59520 0.009856 -0.031449 0.007527
8.63757 9.53212 13.90560 0.032005 0.016001 -0.023753
9.58184 8.14126 4.28272 0.066870 -0.025501 0.004745
9.10970 8.08260 11.38462 -0.769328 0.373666 1.675583
7.06457 8.87128 4.48811 -0.061297 0.041363 -0.012550
6.73599 8.83762 12.16393 0.041237 0.001825 -0.006587
7.54638 6.06967 8.42733 -0.016599 -0.009357 -0.015424
6.51737 5.63597 15.26421 0.356537 0.162650 0.084544
5.05150 6.64868 7.82851 0.000650 0.020634 -0.055866
4.13430 5.77459 15.92889 0.280420 -0.535172 -0.275984
5.47220 3.35071 16.24624 -0.273059 -0.002159 -0.231135
5.27987 2.62117 13.65811 -0.000964 -0.107395 0.107665
8.08302 7.59454 16.37353 -0.104015 -0.123192 -0.138360
1.18279 3.56583 15.77076 -0.026854 -0.025076 -0.037996
1.68069 6.28306 14.69922 0.440903 -0.024140 0.468232
6.52300 4.84695 17.88742 -1.101936 0.888780 -0.510532
4.00673 6.37399 18.35873 -0.897300 0.498160 2.578485
0.98784 1.10046 2.51593 0.002799 -0.016064 -0.011424
1.92887 2.91052 1.70251 0.007116 -0.015415 -0.001318
0.91756 5.97300 2.56970 0.009212 0.008772 -0.008373
2.02938 7.68826 1.66312 0.000058 -0.014404 0.009391
5.75480 0.82636 2.53414 0.003677 -0.013993 -0.026237
6.69750 2.58163 1.68004 0.000765 -0.011363 0.004348
5.75744 5.69562 2.54052 0.013630 0.016483 -0.008583
6.75099 7.43171 1.66419 0.005088 -0.018813 0.007889
5.99429 2.21922 13.11519 -0.027360 -0.027534 -0.005158
0.79444 0.14135 14.50332 -0.072439 -0.034028 -0.008904
7.48327 8.35706 16.27889 0.086416 -0.081910 0.004689
1.44867 2.62334 15.80791 0.015032 0.005681 -0.001258
1.16328 5.97713 15.46800 0.090773 0.000434 0.079892
7.46710 5.12628 17.97693 -0.897826 0.229339 -0.457901
4.80847 5.95251 18.67928 0.609754 -0.127977 -0.204387
3.89591 6.45094 17.41792 0.192900 -0.074827 -1.232012
-----------------------------------------------------------------------------------
total drift: 0.065198 0.041995 0.043001
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.6147482281 eV
energy without entropy= -845.6263465088 energy(sigma->0) = -845.61861432
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.987 0.504 2.122
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.531 2.152
6 0.619 0.975 0.509 2.103
7 0.605 0.924 0.470 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.941 0.468 2.027
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.119
13 0.619 0.975 0.508 2.102
14 0.623 0.985 0.515 2.124
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.933 0.457 2.008
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.937
29 0.623 0.955 0.473 2.052
30 0.624 0.962 0.481 2.067
31 0.603 0.874 0.410 1.887
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 2.978 0.006 4.219
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 1.235 3.004 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.240 2.971 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.236 2.984 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 4.238
58 1.234 2.992 0.005 4.231
59 1.234 2.993 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.945 0.006 4.193
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 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.243
75 1.232 3.005 0.005 4.242
76 1.241 2.946 0.007 4.194
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
79 1.239 2.972 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 2.970 0.004 4.203
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.230 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.242 2.975 0.006 4.224
93 1.231 3.007 0.005 4.242
94 1.236 2.934 0.005 4.174
95 1.231 2.987 0.005 4.223
96 1.246 2.979 0.010 4.235
97 1.244 2.949 0.011 4.203
98 1.246 2.956 0.011 4.213
99 1.245 2.954 0.010 4.209
100 1.239 2.925 0.009 4.172
101 1.241 2.981 0.015 4.236
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.152 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 0.145 0.005 0.000 0.151
116 0.157 0.006 0.000 0.163
117 0.157 0.007 0.000 0.165
--------------------------------------------------
tot 108.10 239.10 15.99 363.19
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): 1048.279
User time (sec): 862.458
System time (sec): 185.821
Elapsed time (sec): 1048.904
Maximum memory used (kb): 943500.
Average memory used (kb): N/A
Minor page faults: 319336
Major page faults: 0
Voluntary context switches: 22646