iterations/neb0_image04_iter24_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 03:28:23
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.348 0.537- 39 1.63 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 0.332 0.592 0.619- 39 1.61 99 1.63 51 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 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- 51 1.62 57 1.62 55 1.62 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 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.656 0.651- 92 1.62 97 1.65 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 0.840 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 1.67
30 0.542 0.217 0.650- 95 1.61 78 1.63 96 1.66 76 1.69
31 0.577 0.510 0.702- 92 1.62 95 1.63 100 1.66 94 1.77
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 1.63
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.68
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 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 0.378 0.688 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 1.62
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 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.704 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.69
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.63 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.718 0.586- 28 1.65 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.71
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.691 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 0.579 0.652- 31 1.62 24 1.62
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.425 0.592 0.680- 10 1.69 31 1.77
95 0.560 0.345 0.693- 30 1.61 31 1.63
96 0.542 0.269 0.583- 110 0.98 30 1.66
97 0.829 0.779 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.174 0.645 0.628- 114 0.97 10 1.63
100 0.667 0.499 0.762- 115 0.98 31 1.66
101 0.411 0.653 0.785- 116 0.98 117 1.02
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 0.081 0.014 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 0.614 0.660- 99 0.97
115 0.763 0.527 0.766- 100 0.98
116 0.497 0.610 0.797- 101 0.98
117 0.403 0.659 0.742- 101 1.02
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
0.302452280 0.087868310 0.608632590
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343775480 0.347575440 0.536775470
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.331769460 0.591515400 0.618658440
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344101030 0.838691940 0.539126000
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813766070 0.121619440 0.616721040
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836392110 0.352907550 0.535826840
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.816305420 0.655950510 0.651050170
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839551020 0.856225640 0.544584080
0.965279830 0.387023740 0.650755340
0.542483640 0.217138830 0.650462630
0.577124760 0.509918820 0.702298560
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302340320 0.186919050 0.552121580
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357176840 0.437702060 0.595273750
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196320560 0.406791110 0.513799200
0.265553040 0.071117070 0.356231120
0.150751580 0.071696730 0.637354940
0.012226590 0.145558030 0.336063180
0.896292190 0.230759880 0.658279990
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.378070680 0.687577330 0.564090720
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375053320 0.943828810 0.591401740
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185096240 0.864662900 0.519699700
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925105380 0.539071770 0.679190880
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784111650 0.200353490 0.555953910
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920596740 0.428729390 0.585890540
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704014750 0.435987800 0.514470620
0.757023620 0.098367930 0.359767150
0.667542750 0.097308150 0.650963900
0.506479600 0.186823210 0.337860890
0.393301490 0.148172820 0.662307270
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.835338580 0.718413950 0.585508620
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886510760 0.978366090 0.593534500
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691347140 0.907000120 0.519205300
0.774439330 0.622893030 0.359716800
0.668666030 0.578578110 0.652180490
0.518404930 0.682313640 0.334156250
0.424832490 0.591610660 0.679722860
0.559815840 0.345421690 0.693178780
0.541812680 0.268706270 0.583123240
0.829472160 0.779122310 0.698795520
0.121318680 0.365851740 0.673075760
0.174266450 0.644662770 0.628055130
0.667072850 0.499359040 0.762460570
0.410551870 0.653443690 0.785245040
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
0.615139260 0.227737480 0.559805370
0.081254340 0.014467310 0.619037750
0.768189150 0.857548170 0.694877240
0.148693720 0.269166280 0.674713570
0.119357080 0.613525880 0.660224480
0.763116820 0.526634970 0.766309630
0.496509150 0.610110260 0.797176470
0.403450920 0.658624630 0.741669010
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
0.30245228 0.08786831 0.60863259
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34377548 0.34757544 0.53677547
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33176946 0.59151540 0.61865844
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34410103 0.83869194 0.53912600
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81376607 0.12161944 0.61672104
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83639211 0.35290755 0.53582684
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81630542 0.65595051 0.65105017
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83955102 0.85622564 0.54458408
0.96527983 0.38702374 0.65075534
0.54248364 0.21713883 0.65046263
0.57712476 0.50991882 0.70229856
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30234032 0.18691905 0.55212158
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35717684 0.43770206 0.59527375
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19632056 0.40679111 0.51379920
0.26555304 0.07111707 0.35623112
0.15075158 0.07169673 0.63735494
0.01222659 0.14555803 0.33606318
0.89629219 0.23075988 0.65827999
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37807068 0.68757733 0.56409072
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37505332 0.94382881 0.59140174
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18509624 0.86466290 0.51969970
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92510538 0.53907177 0.67919088
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78411165 0.20035349 0.55595391
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92059674 0.42872939 0.58589054
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70401475 0.43598780 0.51447062
0.75702362 0.09836793 0.35976715
0.66754275 0.09730815 0.65096390
0.50647960 0.18682321 0.33786089
0.39330149 0.14817282 0.66230727
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83533858 0.71841395 0.58550862
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88651076 0.97836609 0.59353450
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69134714 0.90700012 0.51920530
0.77443933 0.62289303 0.35971680
0.66866603 0.57857811 0.65218049
0.51840493 0.68231364 0.33415625
0.42483249 0.59161066 0.67972286
0.55981584 0.34542169 0.69317878
0.54181268 0.26870627 0.58312324
0.82947216 0.77912231 0.69879552
0.12131868 0.36585174 0.67307576
0.17426645 0.64466277 0.62805513
0.66707285 0.49935904 0.76246057
0.41055187 0.65344369 0.78524504
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
0.61513926 0.22773748 0.55980537
0.08125434 0.01446731 0.61903775
0.76818915 0.85754817 0.69487724
0.14869372 0.26916628 0.67471357
0.11935708 0.61352588 0.66022448
0.76311682 0.52663497 0.76630963
0.49650915 0.61011026 0.79717647
0.40345092 0.65862463 0.74166901
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.94719180 0.85621693 14.25884956
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34985829 3.38688631 12.57540394
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.23286778 5.76391534 14.49373196
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35303055 8.17248264 12.63047141
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92959699 1.18509874 14.44834317
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15007237 3.43884410 12.55317974
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.95434123 6.39179167 15.25259505
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18085380 8.34333663 12.75834156
9.40599555 3.77128317 15.24568786
5.28613418 2.11587024 15.23883035
5.62368834 4.96881216 16.45322593
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94610083 1.82139904 12.93492770
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48044543 4.26510894 13.94588293
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91301036 3.96390275 12.03712324
2.58763380 0.69298749 8.34566869
1.46897164 0.69863588 14.93174758
0.11913981 1.41836402 7.87318064
8.73375791 2.24859811 15.42197296
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.68404169 6.69997353 13.21533688
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65463957 9.19696995 13.85517072
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80363699 8.42555199 12.17535827
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01452286 5.25288783 15.91186660
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64063483 1.95230852 13.02471030
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97058923 4.17767637 13.72605609
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86014501 4.24840464 12.05285305
7.37668040 0.95852859 8.42850966
6.50475017 0.94820175 15.25057394
4.93529930 1.82046514 7.91529682
3.83245558 1.44384337 15.51632278
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.13980643 7.00045542 13.71710859
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63844453 9.53351226 13.90513633
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73670776 8.83809941 12.16377562
7.54638465 6.06966901 8.42733008
6.51569577 5.63785025 15.27907582
5.05150353 6.64868245 7.82850569
4.13970373 5.76484359 15.92432965
5.45502469 3.36589948 16.23957064
5.27959613 2.61835988 13.66122467
8.08264216 7.59201711 16.37115783
1.18216804 3.56497643 15.76860352
1.69810805 6.28180032 14.71387461
6.50017131 4.86591428 17.86268225
4.00054880 6.36736442 18.39646952
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
5.99411379 2.21914688 13.11494107
0.79176829 0.14097410 14.50261831
7.48548090 8.35622378 16.27936162
1.44891919 2.62284237 15.80697361
1.16305358 5.97839250 15.46752785
7.43605449 5.13169967 17.95285679
4.83814404 5.94510961 18.67599524
3.93135487 6.41784915 17.37558423
--------------------------------------------------------------------------------------------------------
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 426162. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12096. 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 1363 (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) : 0.4231719E+04 (-0.2385966E+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 = 45910.08459141
-Hartree energ DENC = -76023.72672685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71493382
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02063841
eigenvalues EBANDS = -1927.43434068
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.71901252 eV
energy without entropy = 4231.69837410 energy(sigma->0) = 4231.71213305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4660444E+04 (-0.4565908E+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 = 45910.08459141
-Hartree energ DENC = -76023.72672685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71493382
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01287390
eigenvalues EBANDS = -6587.87013076
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.72454207 eV
energy without entropy = -428.73741598 energy(sigma->0) = -428.72883337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5133170E+03 (-0.5110538E+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 = 45910.08459141
-Hartree energ DENC = -76023.72672685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71493382
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01161308
eigenvalues EBANDS = -7101.18585455
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.04152668 eV
energy without entropy = -942.05313976 energy(sigma->0) = -942.04539771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1229722E+02 (-0.1225021E+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 = 45910.08459141
-Hartree energ DENC = -76023.72672685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71493382
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160865
eigenvalues EBANDS = -7113.48307295
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.33874951 eV
energy without entropy = -954.35035816 energy(sigma->0) = -954.34261906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4041518E+00 (-0.4035688E+00)
number of electron 560.0000042 magnetization
augmentation part 51.8830270 magnetization
Broyden mixing:
rms(total) = 0.81096E+01 rms(broyden)= 0.81040E+01
rms(prec ) = 0.84222E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.08459141
-Hartree energ DENC = -76023.72672685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71493382
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160804
eigenvalues EBANDS = -7113.88722415
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.74290133 eV
energy without entropy = -954.75450937 energy(sigma->0) = -954.74677067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081639E+03 (-0.4709979E+02)
number of electron 560.0000038 magnetization
augmentation part 42.2238441 magnetization
Broyden mixing:
rms(total) = 0.37549E+01 rms(broyden)= 0.37526E+01
rms(prec ) = 0.37876E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1322
1.1322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.08459141
-Hartree energ DENC = -77329.33383983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.59005159
PAW double counting = 45810.50254264 -45413.82657874
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5760.32450044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57896647 eV
energy without entropy = -846.59056238 energy(sigma->0) = -846.58283177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4533450E+00 (-0.1438530E+01)
number of electron 560.0000039 magnetization
augmentation part 41.5495394 magnetization
Broyden mixing:
rms(total) = 0.14582E+01 rms(broyden)= 0.14580E+01
rms(prec ) = 0.14862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
1.2754 1.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.08459141
-Hartree energ DENC = -77536.15985346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.57095911
PAW double counting = 65302.16561230 -64905.12174501
entropy T*S EENTRO = 0.01159593
eigenvalues EBANDS = -5564.39395280
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12562152 eV
energy without entropy = -846.13721745 energy(sigma->0) = -846.12948683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3276944E+00 (-0.9706928E-01)
number of electron 560.0000039 magnetization
augmentation part 41.7597995 magnetization
Broyden mixing:
rms(total) = 0.59615E+00 rms(broyden)= 0.59614E+00
rms(prec ) = 0.61341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
1.0858 1.0858 2.5020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.08459141
-Hartree energ DENC = -77633.65384113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.49034940
PAW double counting = 75208.49556839 -74811.50071272
entropy T*S EENTRO = 0.01159594
eigenvalues EBANDS = -5470.44264938
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.79792710 eV
energy without entropy = -845.80952304 energy(sigma->0) = -845.80179241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4264601E-01 (-0.4163884E-01)
number of electron 560.0000039 magnetization
augmentation part 41.6845358 magnetization
Broyden mixing:
rms(total) = 0.85538E-01 rms(broyden)= 0.85490E-01
rms(prec ) = 0.96131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4916
2.5189 1.0345 1.0345 1.3784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.08459141
-Hartree energ DENC = -77759.19204986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37436722
PAW double counting = 83015.94023755 -82619.51316318
entropy T*S EENTRO = 0.01159593
eigenvalues EBANDS = -5350.17803115
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.75528109 eV
energy without entropy = -845.76687702 energy(sigma->0) = -845.75914640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5305640E-02 (-0.7188803E-02)
number of electron 560.0000039 magnetization
augmentation part 41.6441252 magnetization
Broyden mixing:
rms(total) = 0.60334E-01 rms(broyden)= 0.60306E-01
rms(prec ) = 0.68631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3745
2.5519 1.6262 1.0234 1.0234 0.6477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.08459141
-Hartree energ DENC = -77782.26444219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.89940110
PAW double counting = 82593.15915525 -82196.69529765
entropy T*S EENTRO = 0.01159593
eigenvalues EBANDS = -5327.67276158
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76058673 eV
energy without entropy = -845.77218266 energy(sigma->0) = -845.76445204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1085444E-02 (-0.6474091E-03)
number of electron 560.0000039 magnetization
augmentation part 41.6561881 magnetization
Broyden mixing:
rms(total) = 0.34587E-01 rms(broyden)= 0.34584E-01
rms(prec ) = 0.43534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.5148 2.2222 1.0251 1.0251 1.0078 1.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.08459141
-Hartree energ DENC = -77793.51333259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01440171
PAW double counting = 82390.39153505 -81993.84973518
entropy T*S EENTRO = 0.01159593
eigenvalues EBANDS = -5316.61572860
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.75950129 eV
energy without entropy = -845.77109722 energy(sigma->0) = -845.76336660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.3032257E-03 (-0.6937644E-03)
number of electron 560.0000039 magnetization
augmentation part 41.6566372 magnetization
Broyden mixing:
rms(total) = 0.11759E-01 rms(broyden)= 0.11746E-01
rms(prec ) = 0.21244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4941
2.9278 2.5165 1.1415 1.1415 0.9087 0.9113 0.9113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.08459141
-Hartree energ DENC = -77811.54204121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16282104
PAW double counting = 82064.25165256 -81667.64194854
entropy T*S EENTRO = 0.01159594
eigenvalues EBANDS = -5298.80304024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.75919806 eV
energy without entropy = -845.77079400 energy(sigma->0) = -845.76306337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.2181887E-02 (-0.4371858E-03)
number of electron 560.0000039 magnetization
augmentation part 41.6615710 magnetization
Broyden mixing:
rms(total) = 0.13566E-01 rms(broyden)= 0.13560E-01
rms(prec ) = 0.17958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
3.1087 2.5459 1.1479 1.1479 1.1438 1.1438 0.8846 0.8846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.08459141
-Hartree energ DENC = -77824.93737575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23777600
PAW double counting = 81960.97037865 -81564.31209007
entropy T*S EENTRO = 0.01159594
eigenvalues EBANDS = -5285.53342711
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76137995 eV
energy without entropy = -845.77297589 energy(sigma->0) = -845.76524526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3534192E-02 (-0.3082926E-03)
number of electron 560.0000039 magnetization
augmentation part 41.6609388 magnetization
Broyden mixing:
rms(total) = 0.95250E-02 rms(broyden)= 0.95157E-02
rms(prec ) = 0.12516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5942
3.4272 2.4015 2.2472 1.1600 1.1600 0.9148 1.0225 1.0074 1.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.08459141
-Hartree energ DENC = -77833.12050913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26710617
PAW double counting = 82006.05476663 -81609.39480513
entropy T*S EENTRO = 0.01159594
eigenvalues EBANDS = -5277.38483102
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76491414 eV
energy without entropy = -845.77651008 energy(sigma->0) = -845.76877945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4580838E-02 (-0.1300658E-03)
number of electron 560.0000039 magnetization
augmentation part 41.6591745 magnetization
Broyden mixing:
rms(total) = 0.40623E-02 rms(broyden)= 0.40559E-02
rms(prec ) = 0.58211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6984
4.7022 2.7494 2.4880 1.0898 1.0898 1.0805 1.0805 0.9084 0.9084 0.8869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.08459141
-Hartree energ DENC = -77842.30739803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30221599
PAW double counting = 82106.02021362 -81709.36821274
entropy T*S EENTRO = 0.01159594
eigenvalues EBANDS = -5268.22967218
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76949498 eV
energy without entropy = -845.78109092 energy(sigma->0) = -845.77336029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2169713E-02 (-0.4121664E-04)
number of electron 560.0000039 magnetization
augmentation part 41.6579033 magnetization
Broyden mixing:
rms(total) = 0.38038E-02 rms(broyden)= 0.38026E-02
rms(prec ) = 0.45014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7128
5.2947 2.8088 2.4771 1.0163 1.0163 1.0498 1.0498 1.1467 1.1467 0.9460
0.8886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.08459141
-Hartree energ DENC = -77846.72402079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30878740
PAW double counting = 82118.11012105 -81721.46181114
entropy T*S EENTRO = 0.01159594
eigenvalues EBANDS = -5263.81809955
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.77166469 eV
energy without entropy = -845.78326063 energy(sigma->0) = -845.77553000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1087990E-02 (-0.2517098E-04)
number of electron 560.0000039 magnetization
augmentation part 41.6579584 magnetization
Broyden mixing:
rms(total) = 0.26341E-02 rms(broyden)= 0.26320E-02
rms(prec ) = 0.30942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7231
5.6647 2.8038 2.4588 1.3740 1.3740 0.9976 0.9976 1.1600 1.0630 1.0630
0.8606 0.8606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.08459141
-Hartree energ DENC = -77848.03549409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30536961
PAW double counting = 82105.42576228 -81708.77818637
entropy T*S EENTRO = 0.01159594
eigenvalues EBANDS = -5262.50356247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.77275268 eV
energy without entropy = -845.78434862 energy(sigma->0) = -845.77661799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.7196787E-03 (-0.3274280E-05)
number of electron 560.0000039 magnetization
augmentation part 41.6582554 magnetization
Broyden mixing:
rms(total) = 0.13452E-02 rms(broyden)= 0.13449E-02
rms(prec ) = 0.17253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8707
6.9117 3.1789 2.5606 2.4687 0.9652 0.9652 1.1860 1.1860 1.0563 1.0563
0.8894 0.9473 0.9473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.08459141
-Hartree energ DENC = -77848.70523275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30181958
PAW double counting = 82095.21236697 -81698.56515424
entropy T*S EENTRO = 0.01159594
eigenvalues EBANDS = -5261.83063026
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.77347236 eV
energy without entropy = -845.78506830 energy(sigma->0) = -845.77733767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.6007728E-03 (-0.3864756E-05)
number of electron 560.0000039 magnetization
augmentation part 41.6585191 magnetization
Broyden mixing:
rms(total) = 0.71333E-03 rms(broyden)= 0.71268E-03
rms(prec ) = 0.85786E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8505
7.1477 3.3301 2.5684 2.4618 0.9857 0.9857 1.2441 1.2441 0.8674 0.8674
1.0274 1.0274 1.0748 1.0748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.08459141
-Hartree energ DENC = -77849.43933243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29939921
PAW double counting = 82088.43605113 -81691.78973847
entropy T*S EENTRO = 0.01159594
eigenvalues EBANDS = -5261.09381091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.77407313 eV
energy without entropy = -845.78566907 energy(sigma->0) = -845.77793845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.8830829E-04 (-0.3012411E-05)
number of electron 560.0000039 magnetization
augmentation part 41.6583402 magnetization
Broyden mixing:
rms(total) = 0.64451E-03 rms(broyden)= 0.64339E-03
rms(prec ) = 0.72632E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7991
7.3146 3.3998 2.7525 2.4695 1.3040 1.3040 0.9858 0.9858 1.1009 1.1009
0.9347 0.9347 0.9414 0.8722 0.5861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.08459141
-Hartree energ DENC = -77849.52540664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30132105
PAW double counting = 82090.20119272 -81693.55475513
entropy T*S EENTRO = 0.01159594
eigenvalues EBANDS = -5261.00987178
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.77416144 eV
energy without entropy = -845.78575738 energy(sigma->0) = -845.77802675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4622218E-04 (-0.2850042E-06)
number of electron 560.0000039 magnetization
augmentation part 41.6584239 magnetization
Broyden mixing:
rms(total) = 0.54139E-03 rms(broyden)= 0.54135E-03
rms(prec ) = 0.59391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8234
7.5137 3.6716 2.7888 2.4505 1.5267 1.2710 1.2710 0.9596 0.9596 1.0115
1.0115 1.0789 1.0789 0.8620 0.8592 0.8592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.08459141
-Hartree energ DENC = -77849.55845266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30153596
PAW double counting = 82089.48308332 -81692.83568145
entropy T*S EENTRO = 0.01159594
eigenvalues EBANDS = -5260.97805117
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.77420766 eV
energy without entropy = -845.78580360 energy(sigma->0) = -845.77807298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3129187E-04 (-0.2702514E-06)
number of electron 560.0000039 magnetization
augmentation part 41.6584652 magnetization
Broyden mixing:
rms(total) = 0.21192E-03 rms(broyden)= 0.21173E-03
rms(prec ) = 0.24643E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8972
7.9243 4.6274 2.8974 2.4995 2.1316 0.9810 0.9810 1.2576 1.2576 0.9654
0.9654 1.0060 1.0060 1.0294 1.0294 0.8468 0.8468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.08459141
-Hartree energ DENC = -77849.59711597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30183303
PAW double counting = 82091.08485564 -81694.43679674
entropy T*S EENTRO = 0.01159594
eigenvalues EBANDS = -5260.94037325
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.77423895 eV
energy without entropy = -845.78583490 energy(sigma->0) = -845.77810427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.9941788E-05 (-0.1568699E-06)
number of electron 560.0000039 magnetization
augmentation part 41.6584652 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.08459141
-Hartree energ DENC = -77849.63779650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30249572
PAW double counting = 82091.43768796 -81694.78944379
entropy T*S EENTRO = 0.01159594
eigenvalues EBANDS = -5260.90055064
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.77424890 eV
energy without entropy = -845.78584484 energy(sigma->0) = -845.77811421
--------------------------------------------------------------------------------------------------------
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 -90.2745 2 -90.2799 3 -90.1754 4 -89.9573 5 -90.0360
6 -90.2137 7 -90.3561 8 -90.1662 9 -90.2267 10 -90.2239
11 -89.9309 12 -90.3953 13 -90.2016 14 -90.2613 15 -90.4217
16 -90.2615 17 -91.1576 18 -89.9709 19 -90.3505 20 -90.1851
21 -90.4414 22 -90.2149 23 -90.1582 24 -90.7258 25 -89.9508
26 -90.5326 27 -90.1799 28 -91.1976 29 -90.7974 30 -90.6286
31 -91.0593 32 -75.4503 33 -76.2690 34 -76.1379 35 -75.9632
36 -76.4640 37 -76.0861 38 -76.1322 39 -75.8160 40 -76.0590
41 -76.1937 42 -76.0676 43 -75.6850 44 -76.1683 45 -76.2806
46 -76.1711 47 -76.7331 48 -75.4783 49 -75.9619 50 -76.0921
51 -76.0726 52 -76.4345 53 -76.1946 54 -76.1462 55 -76.1499
56 -76.0475 57 -76.2773 58 -76.0480 59 -76.3118 60 -76.1023
61 -76.0582 62 -76.5661 63 -75.4791 64 -76.4610 65 -76.1208
66 -76.8951 67 -76.5148 68 -76.3956 69 -76.1052 70 -76.5843
71 -76.0700 72 -76.3313 73 -76.0536 74 -76.5296 75 -76.2458
76 -76.6934 77 -76.2635 78 -76.2605 79 -75.5041 80 -76.0771
81 -76.0792 82 -76.5199 83 -76.4999 84 -76.2103 85 -76.1467
86 -76.9172 87 -76.0471 88 -76.5086 89 -76.0365 90 -76.4632
91 -76.1584 92 -76.4081 93 -76.1684 94 -76.1621 95 -76.5441
96 -76.3924 97 -76.3269 98 -76.3205 99 -76.0013 100 -76.5158
101 -74.8263 102 -38.9381 103 -40.6763 104 -38.9747 105 -40.6340
106 -38.9507 107 -40.7214 108 -38.9797 109 -40.7046 110 -40.3532
111 -40.2973 112 -40.5469 113 -40.1813 114 -40.0675 115 -40.6814
116 -39.0391 117 -38.3383
E-fermi : -1.4010 XC(G=0): -6.1444 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.7756 2.00000
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250 -3.2367 2.00000
251 -3.2268 2.00000
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254 -3.1620 2.00000
255 -3.1371 2.00000
256 -3.1263 2.00000
257 -3.1113 2.00000
258 -3.0869 2.00000
259 -3.0639 2.00000
260 -3.0456 2.00000
261 -3.0299 2.00000
262 -3.0116 2.00000
263 -3.0007 2.00000
264 -2.9719 2.00000
265 -2.9606 2.00000
266 -2.9520 2.00000
267 -2.8958 2.00000
268 -2.8489 2.00000
269 -2.8250 2.00000
270 -2.7872 2.00000
271 -2.7854 2.00000
272 -2.7185 2.00000
273 -2.6785 2.00000
274 -2.6441 2.00000
275 -2.5681 2.00000
276 -2.5245 2.00000
277 -2.5046 2.00000
278 -2.4303 2.00000
279 -2.4265 2.00000
280 -1.5695 2.00031
281 2.4089 -0.00000
282 3.1093 -0.00000
283 3.2780 -0.00000
284 3.7036 -0.00000
285 4.3468 0.00000
286 4.4435 0.00000
287 4.4685 0.00000
288 4.4841 0.00000
289 4.5489 0.00000
290 4.6530 0.00000
291 4.8249 0.00000
292 4.9015 0.00000
293 5.1577 0.00000
294 5.1937 0.00000
295 5.2391 0.00000
296 5.2980 0.00000
297 5.3448 0.00000
298 5.3691 0.00000
299 5.4190 0.00000
300 5.4626 0.00000
301 5.5725 0.00000
302 5.6498 0.00000
303 5.6809 0.00000
304 5.7291 0.00000
305 5.7685 0.00000
306 5.8462 0.00000
307 5.9257 0.00000
308 6.0143 0.00000
309 6.0317 0.00000
310 6.0994 0.00000
311 6.2030 0.00000
312 6.2326 0.00000
313 6.2393 0.00000
314 6.2534 0.00000
315 6.2952 0.00000
316 6.3256 0.00000
317 6.3668 0.00000
318 6.3895 0.00000
319 6.4073 0.00000
320 6.4345 0.00000
321 6.5465 0.00000
322 6.5532 0.00000
323 6.5926 0.00000
324 6.6276 0.00000
325 6.6520 0.00000
326 6.6663 0.00000
327 6.6874 0.00000
328 6.7472 0.00000
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330 6.8049 0.00000
331 6.8192 0.00000
332 6.8360 0.00000
333 6.8703 0.00000
334 6.8908 0.00000
335 6.9205 0.00000
336 6.9412 0.00000
337 6.9713 0.00000
338 7.0110 0.00000
339 7.0722 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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3 -21.7680 2.00000
4 -21.7030 2.00000
5 -21.6666 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.206 26.801 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.801 37.404 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
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total augmentation occupancy for first ion, spin component: 1
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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 -2.147 -0.009
0.076 -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
-0.007 0.004 -0.016 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57478.21325 57449.58572-69017.90305 -34.65722 372.53372 -137.42343
Hartree 67451.42951 67157.60948-56759.31777 16.43868 419.76500 -90.60880
E(xc) -2610.22966 -2608.81780 -2610.11838 0.64820 -0.12330 -0.37689
Local ************************117873.85580 31.23495 -812.21682 195.33249
n-local -801.38326 -794.75659 -782.33460 -9.96899 -5.31336 1.15924
augment 335.40902 331.86042 329.87965 0.51792 1.87313 1.80815
Kinetic 10529.05481 10474.06782 10438.20068 6.83039 28.01709 24.60299
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.2937605 -24.8585641 -44.1404626 11.0439209 4.5354479 -5.5062531
in kB -16.0568945 -17.9041729 -31.7917990 7.9542917 3.2666184 -3.9658328
external PRESSURE = -21.9176221 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
-----------------------------------------------------------------------------------------------
0.457E+01 0.108E+02 0.735E+02 -.412E+01 -.100E+02 -.733E+02 -.445E+00 -.726E+00 -.525E-01 0.683E-05 -.334E-04 -.261E-03
0.231E+01 0.775E+01 0.231E+03 -.247E+01 -.754E+01 -.231E+03 0.840E-01 -.259E+00 -.327E+00 -.515E-04 -.790E-04 0.137E-03
0.435E+02 0.556E+02 -.455E+03 -.432E+02 -.566E+02 0.455E+03 -.179E+00 0.110E+01 -.352E-01 0.682E-04 -.184E-03 0.232E-03
0.235E+01 -.913E+01 0.508E+03 -.267E+01 0.118E+02 -.509E+03 0.321E+00 -.271E+01 0.145E+01 0.115E-03 -.276E-04 0.293E-03
0.170E+02 -.720E+00 -.763E+02 -.143E+02 0.191E+01 0.770E+02 -.285E+01 -.707E+00 -.121E+01 -.754E-04 -.595E-04 -.450E-03
0.816E+01 0.272E+00 0.375E+03 -.798E+01 -.968E-01 -.375E+03 -.195E+00 -.159E+00 0.277E+00 -.103E-03 -.156E-04 0.421E-03
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-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.190E-05 0.726E-04 -.118E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.160E-05 -.463E-04 0.212E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.232E-04 -.665E-04 -.961E-05
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.212E-04 -.131E-04 0.673E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.200E-04 0.814E-04 -.544E-04
-.316E+02 0.388E+02 -.273E+02 0.371E+02 -.419E+02 0.228E+02 -.557E+01 0.307E+01 0.451E+01 -.418E-04 -.161E-04 0.474E-04
0.453E+02 0.547E+02 -.956E+02 -.512E+02 -.594E+02 0.922E+02 0.577E+01 0.467E+01 0.339E+01 -.484E-04 -.997E-04 0.128E-04
0.472E+02 -.754E+02 -.146E+03 -.521E+02 0.819E+02 0.145E+03 0.495E+01 -.655E+01 0.524E+00 -.117E-03 0.598E-05 0.819E-04
-.247E+02 0.749E+02 -.162E+03 0.271E+02 -.826E+02 0.162E+03 -.239E+01 0.776E+01 -.438E+00 0.336E-04 -.690E-04 0.232E-03
0.334E+02 -.491E+01 -.196E+03 -.381E+02 0.242E+01 0.202E+03 0.472E+01 0.244E+01 -.636E+01 -.192E-04 0.278E-04 0.301E-03
-.889E+02 -.203E+02 -.156E+03 0.964E+02 0.227E+02 0.157E+03 -.784E+01 -.205E+01 -.101E+01 -.104E-03 -.126E-05 0.891E-04
-.526E+02 0.181E+02 -.149E+03 0.593E+02 -.212E+02 0.151E+03 -.678E+01 0.341E+01 -.269E+01 -.148E-03 0.434E-04 0.779E-04
0.276E+02 -.379E+02 -.861E+02 -.283E+02 0.383E+02 0.812E+02 0.867E+00 -.551E+00 0.655E+01 -.761E-04 0.633E-04 0.249E-03
-----------------------------------------------------------------------------------------------
-.128E+03 -.586E+02 0.791E+02 -.536E-12 0.135E-12 -.318E-11 0.129E+03 0.586E+02 -.791E+02 -.905E-03 0.800E-03 0.253E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.006648 0.078321 0.101861
3.62532 1.19678 7.19420 -0.073957 -0.050823 -0.053533
2.94719 0.85622 14.25885 0.084417 0.033794 0.069624
0.96230 3.86229 3.50492 -0.006568 -0.035958 -0.005442
0.89405 3.71081 10.83523 -0.066369 0.486213 -0.537603
3.40850 3.60253 5.35461 -0.014789 0.016061 -0.063836
3.34986 3.38689 12.57540 -0.012076 -0.087029 -0.088566
1.23929 6.13935 8.94711 -0.103097 -0.225091 0.225201
3.68274 6.07182 7.18273 -0.022074 -0.000232 0.050420
3.23287 5.76392 14.49373 0.365636 -0.130450 0.250705
1.08982 8.71998 3.43246 -0.001916 -0.009824 -0.023062
0.84398 8.52481 10.85858 0.343576 -0.126554 -0.032417
3.48793 8.48349 5.35145 -0.012707 -0.029691 -0.071160
3.35303 8.17248 12.63047 0.022531 -0.002239 0.018174
6.07189 1.67656 9.05853 0.012576 -0.051213 -0.187099
8.45604 0.95268 7.21879 0.077361 -0.026044 -0.087471
7.92960 1.18510 14.44834 -0.149375 0.015359 0.055310
5.79779 3.58460 3.47826 0.035546 -0.020294 0.001939
5.83046 4.12716 10.79817 -0.348713 0.841540 -0.246896
8.23616 3.37556 5.37470 0.017652 0.054525 -0.069121
8.15007 3.43884 12.55318 0.087351 0.007020 0.007986
6.14379 6.60354 9.02142 -0.065073 -0.077604 0.126955
8.51838 5.88055 7.14556 0.054850 0.022974 0.037690
7.95434 6.39179 15.25260 0.405777 0.259292 -0.041028
5.86898 8.46188 3.45629 0.037550 0.000449 0.017654
5.73321 9.00119 10.85066 0.285944 -0.632220 0.547315
8.33456 8.27454 5.30321 0.004185 0.004966 -0.094028
8.18085 8.34334 12.75834 0.054593 -0.060652 0.048572
9.40600 3.77128 15.24569 0.055656 0.045953 -0.044167
5.28613 2.11587 15.23883 -0.085612 -0.318965 -0.349851
5.62369 4.96881 16.45323 -0.726998 -0.153926 -1.178666
0.68013 0.15666 2.41968 -0.010447 -0.014812 0.012286
0.77674 0.28839 10.27115 -0.122732 0.007987 -0.077451
2.92021 2.35439 6.28671 0.004559 0.012526 0.025974
2.94610 1.82140 12.93493 -0.020911 -0.003186 0.013687
1.48725 2.62644 2.51923 0.006665 0.037512 0.003667
1.50449 2.70336 9.72062 -0.027351 -0.154589 -0.080529
4.05737 4.77897 6.27447 0.022670 -0.075798 -0.016184
3.48045 4.26511 13.94588 0.083118 -0.145227 0.009241
4.51547 3.01862 4.31122 0.034454 -0.020981 0.002044
4.35234 3.66185 11.25916 -0.537245 -0.658778 1.316608
2.15280 4.25210 4.55288 -0.043535 0.021314 0.009864
1.91301 3.96390 12.03712 0.050029 -0.003863 -0.023140
2.58763 0.69299 8.34567 0.029282 -0.004843 -0.027469
1.46897 0.69864 14.93175 0.023990 0.009848 -0.057436
0.11914 1.41836 7.87318 -0.040609 0.026501 -0.035774
8.73376 2.24860 15.42197 -0.059902 0.003647 0.028951
0.47749 5.07869 2.56876 -0.005716 -0.013080 0.016673
0.67346 5.14452 10.10211 -0.265496 0.164187 -0.459773
2.98699 7.24018 6.28258 -0.015067 0.051897 -0.015011
3.68404 6.69997 13.21534 0.257542 -0.007308 0.220163
1.59822 7.43957 2.49717 0.004040 -0.002400 0.013344
1.38621 7.59228 9.65365 -0.028201 0.127177 0.047680
4.09230 9.67716 6.28416 0.019613 -0.031743 0.013818
3.65464 9.19697 13.85517 -0.007590 0.022120 -0.002688
4.62673 7.89546 4.34654 0.016448 0.003473 0.022196
4.26854 8.48829 11.32903 0.157744 -0.013076 -0.107945
2.25809 9.11915 4.50065 -0.022463 0.026047 0.021808
1.80364 8.42555 12.17536 0.058050 -0.090604 -0.035111
2.68258 5.63446 8.39551 0.061909 0.023464 -0.073514
0.26254 6.26723 7.65904 -0.012050 0.064174 -0.080939
9.01452 5.25289 15.91187 -0.232904 -0.015608 -0.044426
5.41966 9.63397 2.44706 0.010699 -0.013374 0.005971
5.59094 0.79048 10.34187 0.080585 -0.047359 0.227921
7.94797 1.90773 6.00750 -0.027403 0.028899 0.031171
7.64063 1.95231 13.02471 0.032181 0.023150 0.003707
6.32127 2.31611 2.53522 -0.016693 0.022059 0.002816
6.40232 3.17232 9.60885 0.086320 -0.053294 0.187357
8.54868 4.34355 6.64167 -0.013226 -0.090352 -0.040542
8.97059 4.17768 13.72606 -0.004015 0.006880 0.023709
9.48451 3.21744 4.35364 0.055542 -0.031202 -0.008042
9.20524 3.18990 11.41077 1.046856 -0.317748 -1.722689
6.96219 3.95791 4.55639 -0.045938 0.014000 0.005815
6.86015 4.24840 12.05285 0.064544 -0.001460 0.027032
7.37668 0.95853 8.42851 -0.084750 0.025274 0.071961
6.50475 0.94820 15.25057 -0.111055 0.351569 0.058947
4.93530 1.82047 7.91530 0.070298 0.016528 0.076844
3.83246 1.44384 15.51632 0.083763 0.063806 -0.041523
5.38295 4.77343 2.47535 -0.006344 -0.000760 -0.014594
5.71103 5.65066 10.26152 -0.184502 0.069986 -0.346598
8.03299 6.78748 5.88898 -0.032955 0.042740 -0.004096
8.13981 7.00046 13.71711 0.033774 -0.001352 0.037038
6.36138 7.17899 2.51733 0.011873 0.016279 0.006639
6.30128 8.10329 9.62575 -0.002297 0.115964 -0.054865
8.65088 9.21306 6.59520 0.009818 -0.030258 0.010466
8.63844 9.53351 13.90514 0.002900 0.006035 -0.002057
9.58184 8.14126 4.28272 0.065028 -0.025869 0.007744
9.10970 8.08260 11.38462 -0.788295 0.368737 1.708547
7.06457 8.87128 4.48811 -0.059819 0.041223 -0.009735
6.73671 8.83810 12.16378 0.062732 -0.014307 0.021583
7.54638 6.06967 8.42733 -0.018462 -0.009031 -0.011439
6.51570 5.63785 15.27908 0.626008 0.274411 -0.474009
5.05150 6.64868 7.82851 0.003316 0.020870 -0.052100
4.13970 5.76484 15.92433 0.643143 -0.534754 0.102419
5.45502 3.36590 16.23957 -0.151481 -0.499855 -0.166363
5.27960 2.61836 13.66122 0.034350 -0.027985 0.034333
8.08264 7.59202 16.37116 -0.135834 -0.120290 -0.110259
1.18217 3.56498 15.76860 0.029921 -0.020379 -0.007794
1.69811 6.28180 14.71387 0.327170 0.070100 0.319401
6.50017 4.86591 17.86268 -0.853784 0.696291 0.152407
4.00055 6.36736 18.39647 -0.249211 0.234009 -0.444783
0.98784 1.10046 2.51593 0.002917 -0.016119 -0.011965
1.92887 2.91052 1.70251 0.007300 -0.015383 -0.002332
0.91756 5.97300 2.56970 0.009598 0.009243 -0.009264
2.02938 7.68826 1.66312 0.000354 -0.014949 0.007694
5.75480 0.82636 2.53414 0.003436 -0.014432 -0.026693
6.69750 2.58163 1.68004 0.000428 -0.011425 0.004166
5.75744 5.69562 2.54052 0.013424 0.016697 -0.009377
6.75099 7.43171 1.66419 0.004546 -0.019018 0.006959
5.99411 2.21915 13.11494 -0.051811 -0.024186 0.047435
0.79177 0.14097 14.50262 -0.051149 -0.028026 -0.005894
7.48548 8.35622 16.27936 0.068080 -0.056464 0.014629
1.44892 2.62284 15.80697 0.012168 0.000076 -0.001815
1.16305 5.97839 15.46753 0.074169 -0.043045 0.186463
7.43605 5.13170 17.95286 -0.386191 0.314947 -0.285254
4.83814 5.94511 18.67600 -0.119632 0.225003 -0.211245
3.93135 6.41785 17.37558 0.177182 -0.165742 1.658080
-----------------------------------------------------------------------------------
total drift: 0.067486 0.053524 0.052179
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.7742488950 eV
energy without entropy= -845.7858448384 energy(sigma->0) = -845.77811421
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.984 0.501 2.115
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.605 0.924 0.471 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.947 0.474 2.039
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.623 0.986 0.516 2.125
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.473 2.042
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 1.031 0.557 2.225
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.939 0.462 2.020
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 0.600 0.896 0.436 1.933
29 0.624 0.956 0.473 2.053
30 0.625 0.966 0.486 2.077
31 0.610 0.912 0.446 1.968
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 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.235 3.005 0.006 4.246
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.240 2.970 0.010 4.219
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 1.235 2.986 0.006 4.227
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.234 2.992 0.005 4.231
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.944 0.006 4.192
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 1.243 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 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.243
75 1.232 3.005 0.005 4.242
76 1.241 2.944 0.007 4.192
77 1.231 3.005 0.005 4.241
78 1.243 2.969 0.008 4.220
79 1.239 2.972 0.009 4.220
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 4.188
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 1.230 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.242 2.991 0.007 4.240
93 1.231 3.007 0.005 4.242
94 1.236 2.931 0.004 4.171
95 1.231 3.003 0.005 4.240
96 1.245 2.981 0.010 4.236
97 1.244 2.949 0.011 4.204
98 1.246 2.957 0.011 4.214
99 1.244 2.960 0.010 4.214
100 1.238 2.954 0.009 4.200
101 1.247 2.923 0.013 4.183
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 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.148 0.006 0.000 0.154
116 0.154 0.006 0.000 0.160
117 0.138 0.005 0.000 0.143
--------------------------------------------------
tot 108.09 239.15 16.04 363.27
total amount of memory used by VASP MPI-rank0 426162. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12096. 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): 1051.438
User time (sec): 868.222
System time (sec): 183.216
Elapsed time (sec): 1051.827
Maximum memory used (kb): 943108.
Average memory used (kb): N/A
Minor page faults: 312545
Major page faults: 0
Voluntary context switches: 22786