iterations/neb0_image04_iter40_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 08:58:30
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 1.60 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.347 0.537- 39 1.63 43 1.64 35 1.65 41 1.68
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.336 0.590 0.620- 39 1.62 99 1.63 51 1.65 94 1.67
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.838 0.540- 55 1.62 51 1.62 57 1.63 59 1.64
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.820 0.658 0.651- 92 1.62 97 1.64 82 1.65 62 1.68
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.857 0.545- 90 1.64 82 1.64 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 0.541 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.574 0.508 0.698- 95 1.63 92 1.64 94 1.65 100 1.68
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.187 0.552- 3 1.64 7 1.65
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.359 0.436 0.595- 10 1.62 7 1.63
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.68
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.895 0.232 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 0.383 0.688 0.566- 14 1.62 10 1.65
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 26 1.62 14 1.63
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.862 0.520- 12 1.64 14 1.64
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.924 0.538 0.679- 29 1.67 24 1.68
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.201 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.921 0.429 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.704 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.101 0.651- 17 1.65 30 1.66
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.147 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.837 0.719 0.585- 28 1.64 24 1.65
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.886 0.979 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.673 0.580 0.650- 24 1.62 31 1.64
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.431 0.586 0.679- 31 1.65 10 1.67
95 0.555 0.343 0.692- 30 1.61 31 1.63
96 0.542 0.269 0.582- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.181 0.646 0.631- 114 0.97 10 1.63
100 0.654 0.512 0.762- 115 0.98 31 1.68
101 0.414 0.646 0.785- 116 0.97 117 0.99
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.227 0.560- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.121 0.613 0.661- 99 0.97
115 0.752 0.532 0.763- 100 0.98
116 0.502 0.614 0.799- 101 0.97
117 0.412 0.649 0.743- 101 0.99
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
0.302257920 0.087691770 0.608654290
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343834160 0.346965160 0.536644200
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.336145160 0.589680130 0.619595310
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345003870 0.837649600 0.539513470
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812808970 0.122574290 0.616959560
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836815060 0.353152830 0.535946160
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820200690 0.657654550 0.650672430
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840098380 0.856521970 0.544618940
0.965412260 0.387023810 0.650746710
0.540531260 0.215302570 0.649182060
0.574395620 0.508210940 0.698130420
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302258790 0.186899180 0.552264500
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.358671350 0.435965840 0.595469180
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196787460 0.406852820 0.513672370
0.265553040 0.071117070 0.356231120
0.150537230 0.071854730 0.636836130
0.012226590 0.145558030 0.336063180
0.895416720 0.231581680 0.658470300
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.383324620 0.688407600 0.566019840
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374963050 0.944084970 0.591337860
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186040800 0.862480120 0.519500620
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.923814780 0.538132090 0.679175550
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784422390 0.200713850 0.556046840
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920959390 0.429242190 0.585891130
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704477420 0.436077180 0.514421250
0.757023620 0.098367930 0.359767150
0.667325920 0.100954200 0.651451750
0.506479600 0.186823210 0.337860890
0.392468310 0.147276440 0.662150120
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.837290590 0.719125260 0.585215300
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.885689180 0.979119520 0.593835110
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691885610 0.906835570 0.519233940
0.774439330 0.622893030 0.359716800
0.673303680 0.580418410 0.650201740
0.518404930 0.682313640 0.334156250
0.430602690 0.585614420 0.678834130
0.555473290 0.342582790 0.692268140
0.541569340 0.269030340 0.582443900
0.829247010 0.778833040 0.698964900
0.121703830 0.365721940 0.672852840
0.181124420 0.646187830 0.631163330
0.653523640 0.512484750 0.761675600
0.414004310 0.646233620 0.785424930
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
0.615101680 0.226989970 0.559790430
0.080522200 0.014485220 0.619005570
0.768838360 0.857734340 0.695039680
0.148777390 0.268960610 0.674568000
0.121317930 0.612973270 0.661448230
0.752384530 0.532069900 0.762577360
0.501932660 0.613520840 0.798650210
0.411582790 0.648814830 0.743399420
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
0.30225792 0.08769177 0.60865429
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34383416 0.34696516 0.53664420
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33614516 0.58968013 0.61959531
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34500387 0.83764960 0.53951347
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81280897 0.12257429 0.61695956
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83681506 0.35315283 0.53594616
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82020069 0.65765455 0.65067243
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84009838 0.85652197 0.54461894
0.96541226 0.38702381 0.65074671
0.54053126 0.21530257 0.64918206
0.57439562 0.50821094 0.69813042
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30225879 0.18689918 0.55226450
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35867135 0.43596584 0.59546918
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19678746 0.40685282 0.51367237
0.26555304 0.07111707 0.35623112
0.15053723 0.07185473 0.63683613
0.01222659 0.14555803 0.33606318
0.89541672 0.23158168 0.65847030
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38332462 0.68840760 0.56601984
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37496305 0.94408497 0.59133786
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18604080 0.86248012 0.51950062
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92381478 0.53813209 0.67917555
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78442239 0.20071385 0.55604684
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92095939 0.42924219 0.58589113
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70447742 0.43607718 0.51442125
0.75702362 0.09836793 0.35976715
0.66732592 0.10095420 0.65145175
0.50647960 0.18682321 0.33786089
0.39246831 0.14727644 0.66215012
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83729059 0.71912526 0.58521530
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88568918 0.97911952 0.59383511
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69188561 0.90683557 0.51923394
0.77443933 0.62289303 0.35971680
0.67330368 0.58041841 0.65020174
0.51840493 0.68231364 0.33415625
0.43060269 0.58561442 0.67883413
0.55547329 0.34258279 0.69226814
0.54156934 0.26903034 0.58244390
0.82924701 0.77883304 0.69896490
0.12170383 0.36572194 0.67285284
0.18112442 0.64618783 0.63116333
0.65352364 0.51248475 0.76167560
0.41400431 0.64623362 0.78542493
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
0.61510168 0.22698997 0.55979043
0.08052220 0.01448522 0.61900557
0.76883836 0.85773434 0.69503968
0.14877739 0.26896061 0.67456800
0.12131793 0.61297327 0.66144823
0.75238453 0.53206990 0.76257736
0.50193266 0.61352084 0.79865021
0.41158279 0.64881483 0.74339942
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.94529790 0.85449667 14.25935794
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35043008 3.38093955 12.57232859
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.27550601 5.74603188 14.51568065
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36182811 8.16232575 12.63954893
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92027070 1.19440311 14.45393114
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15419373 3.44123418 12.55597513
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99229799 6.40839638 15.24374547
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18618745 8.34622416 12.75915825
9.40728599 3.77128385 15.24548568
5.26710957 2.09797714 15.20882956
5.59709473 4.95217003 16.35557608
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94530637 1.82120542 12.93827598
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.49500841 4.24819065 13.95046140
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91755998 3.96450407 12.03415191
2.58763380 0.69298749 8.34566869
1.46688294 0.70017548 14.91959307
0.11913981 1.41836402 7.87318064
8.72522705 2.25660600 15.42643148
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.73523776 6.70806394 13.26053169
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65375995 9.19946605 13.85367416
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81284109 8.40428228 12.17069429
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.00194684 5.24373129 15.91150745
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64366278 1.95581998 13.02688743
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97412300 4.18267326 13.72606991
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86465341 4.24927559 12.05169643
7.37668040 0.95852859 8.42850966
6.50263731 0.98373003 15.26200313
4.93529930 1.82046514 7.91529682
3.82433680 1.43510876 15.51264112
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.15882744 7.00738665 13.71023678
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63043879 9.54085392 13.91217893
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74195479 8.83649598 12.16444659
7.54638465 6.06966901 8.42733008
6.56088652 5.65578272 15.23271830
5.05150353 6.64868245 7.82850569
4.19593040 5.70641431 15.90350877
5.41270949 3.33823633 16.21823646
5.27722495 2.62151772 13.64530931
8.08044822 7.58919837 16.37512601
1.18592106 3.56371161 15.76338102
1.76493431 6.29666100 14.78669252
6.36814348 4.99381540 17.84429222
4.03419048 6.29710719 18.40068392
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
5.99374760 2.21186290 13.11459106
0.78463408 0.14114862 14.50186441
7.49180701 8.35803788 16.28316721
1.44973450 2.62083825 15.80356324
1.18216073 5.97300769 15.49619747
7.33147562 5.18465937 17.86541837
4.89099246 5.97834339 18.71052155
4.01059441 6.32225932 17.41612372
--------------------------------------------------------------------------------------------------------
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 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. 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 1354 (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) : 0.4238293E+04 (-0.2386775E+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 = 46047.88662168
-Hartree energ DENC = -76150.29509221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29031928
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02266070
eigenvalues EBANDS = -1932.67168796
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.29273789 eV
energy without entropy = 4238.27007719 energy(sigma->0) = 4238.28518433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4664842E+04 (-0.4568623E+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 = 46047.88662168
-Hartree energ DENC = -76150.29509221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29031928
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01430030
eigenvalues EBANDS = -6597.50492857
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.54886311 eV
energy without entropy = -426.56316341 energy(sigma->0) = -426.55362988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5159992E+03 (-0.5137400E+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 = 46047.88662168
-Hartree energ DENC = -76150.29509221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29031928
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01426791
eigenvalues EBANDS = -7113.50404736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.54801430 eV
energy without entropy = -942.56228221 energy(sigma->0) = -942.55277027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1240151E+02 (-0.1235435E+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 = 46047.88662168
-Hartree energ DENC = -76150.29509221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29031928
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01407408
eigenvalues EBANDS = -7125.90536466
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.94952542 eV
energy without entropy = -954.96359950 energy(sigma->0) = -954.95421678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4093738E+00 (-0.4088155E+00)
number of electron 559.9999912 magnetization
augmentation part 51.9114576 magnetization
Broyden mixing:
rms(total) = 0.81299E+01 rms(broyden)= 0.81242E+01
rms(prec ) = 0.84417E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.88662168
-Hartree energ DENC = -76150.29509221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.29031928
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01399487
eigenvalues EBANDS = -7126.31465928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.35889925 eV
energy without entropy = -955.37289412 energy(sigma->0) = -955.36356421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082745E+03 (-0.4708271E+02)
number of electron 559.9999933 magnetization
augmentation part 42.2688909 magnetization
Broyden mixing:
rms(total) = 0.37645E+01 rms(broyden)= 0.37622E+01
rms(prec ) = 0.37972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.88662168
-Hartree energ DENC = -77454.58106918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.24614049
PAW double counting = 45924.93594906 -45528.33688820
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5773.96396563
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08444492 eV
energy without entropy = -847.09604080 energy(sigma->0) = -847.08831021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4681060E+00 (-0.1448240E+01)
number of electron 559.9999935 magnetization
augmentation part 41.5839243 magnetization
Broyden mixing:
rms(total) = 0.14608E+01 rms(broyden)= 0.14606E+01
rms(prec ) = 0.14887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
1.2779 1.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.88662168
-Hartree energ DENC = -77662.31619165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.41217939
PAW double counting = 65614.46900211 -65217.56235360
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5577.23436376
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61633894 eV
energy without entropy = -846.62793483 energy(sigma->0) = -846.62020424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3306241E+00 (-0.9734405E-01)
number of electron 559.9999934 magnetization
augmentation part 41.7982625 magnetization
Broyden mixing:
rms(total) = 0.59474E+00 rms(broyden)= 0.59473E+00
rms(prec ) = 0.61197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5564
1.0857 1.0857 2.4978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.88662168
-Hartree energ DENC = -77758.02979937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.33977319
PAW double counting = 75622.00582288 -75225.16080172
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5485.05609838
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28571484 eV
energy without entropy = -846.29731074 energy(sigma->0) = -846.28958014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4418143E-01 (-0.4113668E-01)
number of electron 559.9999934 magnetization
augmentation part 41.7222345 magnetization
Broyden mixing:
rms(total) = 0.85806E-01 rms(broyden)= 0.85760E-01
rms(prec ) = 0.96351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
2.5210 1.0371 1.0371 1.4068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.88662168
-Hartree energ DENC = -77881.54097220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23898468
PAW double counting = 83478.28132383 -83082.01924732
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5366.81701097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24153340 eV
energy without entropy = -846.25312931 energy(sigma->0) = -846.24539871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5754525E-02 (-0.7454698E-02)
number of electron 559.9999934 magnetization
augmentation part 41.6792219 magnetization
Broyden mixing:
rms(total) = 0.60430E-01 rms(broyden)= 0.60400E-01
rms(prec ) = 0.68516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3773
2.5538 1.6427 1.0244 1.0244 0.6409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.88662168
-Hartree energ DENC = -77904.82428576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79730612
PAW double counting = 83056.99816205 -82660.69928969
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5344.13456922
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24728793 eV
energy without entropy = -846.25888383 energy(sigma->0) = -846.25115323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.7742787E-03 (-0.6568507E-03)
number of electron 559.9999934 magnetization
augmentation part 41.6928021 magnetization
Broyden mixing:
rms(total) = 0.35046E-01 rms(broyden)= 0.35043E-01
rms(prec ) = 0.43763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
2.5099 2.1964 1.0348 1.0348 1.0139 1.0139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.88662168
-Hartree energ DENC = -77915.05701486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89566357
PAW double counting = 82854.26922959 -82457.89202880
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5334.07775173
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24651365 eV
energy without entropy = -846.25810956 energy(sigma->0) = -846.25037895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3208299E-03 (-0.7195227E-03)
number of electron 559.9999934 magnetization
augmentation part 41.6930316 magnetization
Broyden mixing:
rms(total) = 0.12109E-01 rms(broyden)= 0.12097E-01
rms(prec ) = 0.21318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4918
2.9124 2.5218 1.1392 1.1392 0.9010 0.9146 0.9146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.88662168
-Hartree energ DENC = -77932.05871236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03856815
PAW double counting = 82528.39370674 -82131.95099934
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5317.28478624
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24683448 eV
energy without entropy = -846.25843039 energy(sigma->0) = -846.25069978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.2834674E-02 (-0.4398597E-03)
number of electron 559.9999934 magnetization
augmentation part 41.6982526 magnetization
Broyden mixing:
rms(total) = 0.13787E-01 rms(broyden)= 0.13781E-01
rms(prec ) = 0.18052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4980
3.1125 2.5439 1.1332 1.1332 1.1382 1.1382 0.8923 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.88662168
-Hartree energ DENC = -77944.76802794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10922553
PAW double counting = 82417.55027540 -82021.05651848
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5304.70001226
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24966915 eV
energy without entropy = -846.26126506 energy(sigma->0) = -846.25353446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3877106E-02 (-0.3144481E-03)
number of electron 559.9999934 magnetization
augmentation part 41.6982391 magnetization
Broyden mixing:
rms(total) = 0.98943E-02 rms(broyden)= 0.98855E-02
rms(prec ) = 0.12791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5737
3.4165 2.4670 2.0578 1.1327 1.1327 1.0248 0.9269 1.0025 1.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.88662168
-Hartree energ DENC = -77952.33389672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13560889
PAW double counting = 82459.77637681 -82063.27852658
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5297.16849723
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25354626 eV
energy without entropy = -846.26514217 energy(sigma->0) = -846.25741156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4557107E-02 (-0.1164201E-03)
number of electron 559.9999934 magnetization
augmentation part 41.6959057 magnetization
Broyden mixing:
rms(total) = 0.35861E-02 rms(broyden)= 0.35802E-02
rms(prec ) = 0.56506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6950
4.7019 2.7422 2.4965 1.0820 1.0820 1.0706 1.0706 0.9069 0.9069 0.8904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.88662168
-Hartree energ DENC = -77960.67452620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17185332
PAW double counting = 82556.56511131 -82160.07553425
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5288.86039613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25810337 eV
energy without entropy = -846.26969927 energy(sigma->0) = -846.26196867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2529150E-02 (-0.4581521E-04)
number of electron 559.9999934 magnetization
augmentation part 41.6946765 magnetization
Broyden mixing:
rms(total) = 0.37912E-02 rms(broyden)= 0.37899E-02
rms(prec ) = 0.44937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7219
5.3379 2.8253 2.4784 1.0357 1.0357 1.2229 1.0338 1.0338 1.1184 0.9097
0.9097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.88662168
-Hartree energ DENC = -77965.47487476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17840706
PAW double counting = 82581.01440888 -82184.52881036
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5284.06515192
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26063252 eV
energy without entropy = -846.27222842 energy(sigma->0) = -846.26449782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1146079E-02 (-0.2574779E-04)
number of electron 559.9999934 magnetization
augmentation part 41.6946468 magnetization
Broyden mixing:
rms(total) = 0.26681E-02 rms(broyden)= 0.26660E-02
rms(prec ) = 0.31187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7048
5.6453 2.8073 2.4648 1.0091 1.0091 1.2195 1.2195 1.3038 1.0469 1.0469
0.8429 0.8429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.88662168
-Hartree energ DENC = -77966.83569628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17361248
PAW double counting = 82565.29016564 -82168.80579703
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5282.69945199
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26177860 eV
energy without entropy = -846.27337450 energy(sigma->0) = -846.26564390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.6393096E-03 (-0.3324287E-05)
number of electron 559.9999934 magnetization
augmentation part 41.6949968 magnetization
Broyden mixing:
rms(total) = 0.14304E-02 rms(broyden)= 0.14301E-02
rms(prec ) = 0.18112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8562
6.7901 3.1126 2.5106 2.5106 0.9729 0.9729 1.1957 1.1957 0.9003 0.9442
0.9442 1.0404 1.0404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.88662168
-Hartree energ DENC = -77967.45984717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17029585
PAW double counting = 82554.24001129 -82157.75591138
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5282.07235507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26241790 eV
energy without entropy = -846.27401381 energy(sigma->0) = -846.26628321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.6001809E-03 (-0.4120030E-05)
number of electron 559.9999934 magnetization
augmentation part 41.6952849 magnetization
Broyden mixing:
rms(total) = 0.70848E-03 rms(broyden)= 0.70768E-03
rms(prec ) = 0.86480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8477
7.1428 3.3820 2.5841 2.4825 0.9871 0.9871 1.1818 1.1818 1.0163 1.0163
1.0880 1.0880 0.8649 0.8649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.88662168
-Hartree energ DENC = -77968.21418146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16766649
PAW double counting = 82547.12431001 -82150.64121616
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5281.31498555
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26301809 eV
energy without entropy = -846.27461399 energy(sigma->0) = -846.26688339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.9761051E-04 (-0.3146394E-05)
number of electron 559.9999934 magnetization
augmentation part 41.6951038 magnetization
Broyden mixing:
rms(total) = 0.66831E-03 rms(broyden)= 0.66721E-03
rms(prec ) = 0.75151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8131
7.3721 3.5442 2.7852 2.4751 1.2477 1.2477 0.9823 0.9823 1.2247 0.9279
0.9279 1.0019 1.0019 0.8677 0.6086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.88662168
-Hartree energ DENC = -77968.35831142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16955270
PAW double counting = 82548.77062905 -82152.28759105
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5281.17278356
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26311570 eV
energy without entropy = -846.27471161 energy(sigma->0) = -846.26698100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4804221E-04 (-0.3047099E-06)
number of electron 559.9999934 magnetization
augmentation part 41.6951824 magnetization
Broyden mixing:
rms(total) = 0.56276E-03 rms(broyden)= 0.56272E-03
rms(prec ) = 0.61264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8375
7.5146 3.8200 2.8139 2.4562 1.8228 0.9746 0.9746 1.1998 1.1998 0.9756
0.9756 1.0608 1.0608 0.8620 0.8445 0.8445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.88662168
-Hartree energ DENC = -77968.41378111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17001704
PAW double counting = 82548.23379238 -82151.74971344
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5281.11886718
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26316374 eV
energy without entropy = -846.27475965 energy(sigma->0) = -846.26702904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2661644E-04 (-0.2755983E-06)
number of electron 559.9999934 magnetization
augmentation part 41.6952135 magnetization
Broyden mixing:
rms(total) = 0.23092E-03 rms(broyden)= 0.23076E-03
rms(prec ) = 0.26384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8902
7.7656 4.5892 2.9218 2.5024 2.2339 0.9829 0.9829 1.1930 1.1930 1.0690
1.0690 1.0942 1.0397 0.8383 0.8383 0.9100 0.9100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.88662168
-Hartree energ DENC = -77968.46246966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17054126
PAW double counting = 82550.56519726 -82154.08035764
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5281.07149017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26319035 eV
energy without entropy = -846.27478626 energy(sigma->0) = -846.26705566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8146511E-05 (-0.1483466E-06)
number of electron 559.9999934 magnetization
augmentation part 41.6952135 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46047.88662168
-Hartree energ DENC = -77968.50754313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17123467
PAW double counting = 82551.02808586 -82154.54305663
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5281.02730786
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26319850 eV
energy without entropy = -846.27479441 energy(sigma->0) = -846.26706380
--------------------------------------------------------------------------------------------------------
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 -90.3203 2 -90.3073 3 -90.1955 4 -89.9611 5 -90.0940
6 -90.2287 7 -90.4142 8 -90.1994 9 -90.2516 10 -90.3064
11 -89.9347 12 -90.4571 13 -90.2166 14 -90.3569 15 -90.4588
16 -90.2892 17 -91.2180 18 -89.9743 19 -90.3944 20 -90.2001
21 -90.4792 22 -90.2491 23 -90.1825 24 -90.6747 25 -89.9546
26 -90.5821 27 -90.1947 28 -91.2278 29 -90.8334 30 -90.5734
31 -90.7726 32 -75.4493 33 -76.3322 34 -76.1593 35 -76.0220
36 -76.4617 37 -76.1344 38 -76.1522 39 -75.9099 40 -76.0680
41 -76.2471 42 -76.0774 43 -75.7605 44 -76.2038 45 -76.3277
46 -76.2067 47 -76.7786 48 -75.4769 49 -76.0067 50 -76.1120
51 -76.1431 52 -76.4323 53 -76.2225 54 -76.1672 55 -76.1981
56 -76.0567 57 -76.3196 58 -76.0579 59 -76.3674 60 -76.1333
61 -76.0858 62 -76.6153 63 -75.4782 64 -76.5089 65 -76.1413
66 -76.9564 67 -76.5126 68 -76.4318 69 -76.1261 70 -76.6273
71 -76.0792 72 -76.3818 73 -76.0633 74 -76.5493 75 -76.2790
76 -76.8088 77 -76.2952 78 -76.3587 79 -75.5019 80 -76.1164
81 -76.0979 82 -76.5957 83 -76.4976 84 -76.2480 85 -76.1687
86 -76.9598 87 -76.0561 88 -76.5665 89 -76.0463 90 -76.4991
91 -76.1884 92 -76.2530 93 -76.1972 94 -76.4924 95 -76.4879
96 -76.5125 97 -76.3666 98 -76.3682 99 -76.0505 100 -76.2750
101 -74.6079 102 -38.9366 103 -40.6706 104 -38.9729 105 -40.6287
106 -38.9492 107 -40.7158 108 -38.9772 109 -40.6992 110 -40.4919
111 -40.3550 112 -40.6146 113 -40.2306 114 -40.1275 115 -40.4083
116 -38.8583 117 -38.6835
E-fermi : -1.2553 XC(G=0): -6.1377 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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278 -2.4884 2.00000
279 -2.4338 2.00000
280 -1.4237 2.00011
281 2.5024 -0.00000
282 3.1228 -0.00000
283 3.6096 -0.00000
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286 4.4551 0.00000
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290 4.7973 0.00000
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300 5.5071 0.00000
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304 5.7347 0.00000
305 5.8118 0.00000
306 5.8734 0.00000
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308 6.0207 0.00000
309 6.0524 0.00000
310 6.1038 0.00000
311 6.2041 0.00000
312 6.2159 0.00000
313 6.2309 0.00000
314 6.2403 0.00000
315 6.3202 0.00000
316 6.3412 0.00000
317 6.3643 0.00000
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323 6.5992 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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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
19.211 26.809 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.809 37.415 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.199 0.016 0.076 -0.081 -0.008 -0.034
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0.016 -0.011 0.060 6.441 0.021 -0.016 -2.147 -0.009
0.076 -0.042 -0.120 0.021 5.977 0.046 -0.009 -1.965
-0.081 0.047 -1.969 -0.016 0.046 0.668 0.005 -0.018
-0.008 0.005 -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 57612.83129 57521.85630-69086.98948 -49.67002 391.04641 -144.03858
Hartree 67546.80244 67222.85398-56801.04335 11.16266 439.94790 -95.01493
E(xc) -2611.20917 -2609.85752 -2611.16882 0.69325 -0.12420 -0.47130
Local ************************117983.93308 52.09285 -851.72421 205.52243
n-local -800.65519 -794.76780 -782.60505 -10.51648 -5.58350 1.60640
augment 335.37138 332.21496 329.98150 0.36214 1.92835 1.91230
Kinetic 10530.81143 10480.87561 10443.33914 4.29941 29.32993 26.90831
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.3940169 -22.2824753 -40.9557841 8.4238087 4.8206846 -3.5753709
in kB -11.8076536 -16.0487665 -29.4980609 6.0671778 3.4720577 -2.5751310
external PRESSURE = -19.1181603 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
-----------------------------------------------------------------------------------------------
0.462E+01 0.110E+02 0.734E+02 -.415E+01 -.102E+02 -.733E+02 -.457E+00 -.741E+00 -.241E-01 -.541E-04 -.106E-03 -.231E-03
0.238E+01 0.780E+01 0.231E+03 -.253E+01 -.759E+01 -.231E+03 0.809E-01 -.260E+00 -.311E+00 0.535E-05 -.399E-04 0.176E-03
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0.170E+02 -.118E+01 -.770E+02 -.142E+02 0.237E+01 0.775E+02 -.279E+01 -.696E+00 -.111E+01 -.866E-04 -.865E-05 -.336E-03
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.973E-05 -.836E-04 -.169E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.384E-04 -.341E-04 -.979E-04
-.169E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.261E-04 -.439E-04 0.207E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.359E-04 0.863E-04 -.138E-03
-.326E+02 0.403E+02 -.275E+02 0.383E+02 -.435E+02 0.229E+02 -.567E+01 0.319E+01 0.444E+01 0.403E-04 -.600E-04 -.485E-05
0.458E+02 0.551E+02 -.962E+02 -.516E+02 -.598E+02 0.929E+02 0.583E+01 0.469E+01 0.331E+01 -.853E-05 -.735E-04 0.461E-04
0.465E+02 -.764E+02 -.146E+03 -.514E+02 0.830E+02 0.145E+03 0.492E+01 -.663E+01 0.519E+00 -.724E-04 -.533E-04 0.117E-03
-.238E+02 0.750E+02 -.162E+03 0.262E+02 -.828E+02 0.163E+03 -.237E+01 0.777E+01 -.454E+00 0.173E-04 0.420E-04 0.244E-03
0.378E+02 -.330E+01 -.193E+03 -.426E+02 0.639E+00 0.199E+03 0.510E+01 0.259E+01 -.597E+01 0.174E-04 0.462E-04 0.246E-03
-.905E+02 -.143E+02 -.153E+03 0.978E+02 0.159E+02 0.153E+03 -.785E+01 -.148E+01 -.463E+00 -.278E-04 0.231E-04 0.154E-03
-.552E+02 0.859E+01 -.153E+03 0.630E+02 -.114E+02 0.156E+03 -.747E+01 0.280E+01 -.306E+01 -.138E-03 0.359E-04 0.127E-03
0.262E+02 -.353E+02 -.803E+02 -.269E+02 0.359E+02 0.732E+02 0.641E+00 -.386E+00 0.773E+01 -.856E-04 0.730E-04 0.308E-03
-----------------------------------------------------------------------------------------------
-.141E+03 -.468E+02 0.923E+02 0.387E-12 0.185E-12 0.162E-11 0.141E+03 0.469E+02 -.923E+02 -.402E-03 0.755E-03 0.253E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.016472 0.085650 0.065793
3.62532 1.19678 7.19420 -0.072232 -0.051788 -0.076527
2.94530 0.85450 14.25936 -0.100180 -0.082084 -0.132415
0.96230 3.86229 3.50492 -0.005902 -0.035498 -0.026233
0.89405 3.71081 10.83523 -0.065789 0.492004 -0.559510
3.40850 3.60253 5.35461 -0.014659 0.017496 -0.084640
3.35043 3.38094 12.57233 0.033428 -0.031829 -0.069264
1.23929 6.13935 8.94711 -0.100381 -0.207225 0.205342
3.68274 6.07182 7.18273 -0.022461 -0.000583 0.031792
3.27551 5.74603 14.51568 -0.110863 -0.015743 -0.220650
1.08982 8.71998 3.43246 -0.001098 -0.010651 -0.043203
0.84398 8.52481 10.85858 0.433248 -0.204984 -0.023589
3.48793 8.48349 5.35145 -0.013125 -0.031087 -0.091228
3.36183 8.16233 12.63955 0.071795 -0.049803 -0.032460
6.07189 1.67656 9.05853 0.017886 -0.044141 -0.207923
8.45604 0.95268 7.21879 0.071011 -0.030254 -0.110345
7.92027 1.19440 14.45393 0.083487 0.009273 -0.002206
5.79779 3.58460 3.47826 0.036145 -0.019743 -0.019246
5.83046 4.12716 10.79817 -0.273124 0.844165 -0.208745
8.23616 3.37556 5.37470 0.017657 0.057779 -0.089799
8.15419 3.44123 12.55598 0.023020 0.062271 -0.043895
6.14379 6.60354 9.02142 -0.062784 -0.079845 0.110944
8.51838 5.88055 7.14556 0.053717 0.020837 0.019926
7.99230 6.40840 15.24375 -0.044171 0.018022 0.004335
5.86898 8.46188 3.45629 0.038133 -0.000736 -0.002460
5.73321 9.00119 10.85066 0.349259 -0.659665 0.591618
8.33456 8.27454 5.30321 0.004187 0.004994 -0.114732
8.18619 8.34622 12.75916 0.022016 0.107110 -0.016105
9.40729 3.77128 15.24549 0.053433 0.009817 -0.038293
5.26711 2.09798 15.20883 -0.011182 0.049751 0.036086
5.59709 4.95217 16.35558 0.872140 -0.343171 -0.206886
0.68013 0.15666 2.41968 -0.009880 -0.017334 0.019466
0.77674 0.28839 10.27115 -0.111458 -0.016965 -0.021031
2.92021 2.35439 6.28671 0.004887 0.006284 0.036928
2.94531 1.82121 12.93828 -0.043055 -0.034613 -0.056682
1.48725 2.62644 2.51923 0.006123 0.039346 0.011084
1.50449 2.70336 9.72062 -0.028027 -0.155619 -0.069381
4.05737 4.77897 6.27447 0.023381 -0.071842 -0.006862
3.49501 4.24819 13.95046 -0.049698 0.001905 -0.068108
4.51547 3.01862 4.31122 0.029784 -0.021931 0.012348
4.35234 3.66185 11.25916 -0.517672 -0.653703 1.275566
2.15280 4.25210 4.55288 -0.037984 0.020145 0.020148
1.91756 3.96450 12.03415 0.024882 0.013724 0.016563
2.58763 0.69299 8.34567 0.020458 -0.004632 -0.013513
1.46688 0.70018 14.91959 -0.114574 0.001214 0.032089
0.11914 1.41836 7.87318 -0.031244 0.025060 -0.018945
8.72523 2.25661 15.42643 0.008434 -0.001940 0.035802
0.47749 5.07869 2.56876 -0.005077 -0.015793 0.024638
0.67346 5.14452 10.10211 -0.266059 0.152068 -0.441677
2.98699 7.24018 6.28258 -0.014326 0.047163 -0.005894
3.73524 6.70806 13.26053 0.122112 0.024460 0.064129
1.59822 7.43957 2.49717 0.003470 0.000074 0.020631
1.38621 7.59228 9.65365 -0.043562 0.124336 0.022033
4.09230 9.67716 6.28416 0.019887 -0.026192 0.024459
3.65376 9.19947 13.85367 0.025587 0.012150 -0.002844
4.62673 7.89546 4.34654 0.012097 0.003153 0.032121
4.26854 8.48829 11.32903 0.127771 -0.079204 0.008294
2.25809 9.11915 4.50065 -0.017065 0.025565 0.032083
1.81284 8.40428 12.17069 0.043733 -0.118615 0.013782
2.68258 5.63446 8.39551 0.058263 0.020799 -0.063888
0.26254 6.26723 7.65904 -0.008941 0.061246 -0.073354
9.00195 5.24373 15.91151 0.170452 0.034365 0.098109
5.41966 9.63397 2.44706 0.011286 -0.015846 0.013260
5.59094 0.79048 10.34187 0.078510 -0.057392 0.247020
7.94797 1.90773 6.00750 -0.025586 0.022934 0.042056
7.64366 1.95582 13.02689 -0.013346 0.016279 0.001494
6.32127 2.31611 2.53522 -0.017088 0.023702 0.009966
6.40232 3.17232 9.60885 0.081352 -0.056630 0.189180
8.54868 4.34355 6.64167 -0.012138 -0.087223 -0.031616
8.97412 4.18267 13.72607 0.064190 -0.021569 0.004063
9.48451 3.21744 4.35364 0.050634 -0.033281 0.002143
9.20524 3.18990 11.41077 1.098885 -0.324530 -1.728539
6.96219 3.95791 4.55639 -0.040311 0.012715 0.016166
6.86465 4.24928 12.05170 0.007305 -0.001746 -0.015244
7.37668 0.95853 8.42851 -0.087949 0.025394 0.081691
6.50264 0.98373 15.26200 -0.001252 -0.158275 -0.041372
4.93530 1.82047 7.91530 0.074120 0.015528 0.087067
3.82434 1.43511 15.51264 -0.025402 -0.040488 -0.005281
5.38295 4.77343 2.47535 -0.005615 -0.003559 -0.006170
5.71103 5.65066 10.26152 -0.193233 0.064827 -0.337251
8.03299 6.78748 5.88898 -0.031906 0.038602 0.004903
8.15883 7.00739 13.71024 0.225967 0.025838 -0.008659
6.36138 7.17899 2.51733 0.011481 0.018965 0.013869
6.30128 8.10329 9.62575 -0.001312 0.122281 -0.049190
8.65088 9.21306 6.59520 0.011328 -0.024238 0.021905
8.63044 9.54085 13.91218 -0.019349 -0.006768 0.015598
9.58184 8.14126 4.28272 0.060146 -0.027175 0.017739
9.10970 8.08260 11.38462 -0.700483 0.419532 1.669797
7.06457 8.87128 4.48811 -0.054366 0.040680 0.000341
6.74195 8.83650 12.16445 -0.044545 0.019345 -0.042333
7.54638 6.06967 8.42733 -0.022426 -0.007907 -0.002570
6.56089 5.65578 15.23272 -0.145162 -0.391267 -0.149580
5.05150 6.64868 7.82851 0.007825 0.021319 -0.043378
4.19593 5.70641 15.90351 -0.352810 0.170553 -0.073577
5.41271 3.33824 16.21824 0.283419 0.069162 -0.076714
5.27722 2.62152 13.64531 -0.017094 -0.117063 -0.058833
8.08045 7.58920 16.37513 0.060553 0.014297 -0.033862
1.18592 3.56371 15.76338 -0.011432 -0.010004 -0.029340
1.76493 6.29666 14.78669 0.128381 0.076270 0.203071
6.36814 4.99382 17.84429 -0.348356 0.482892 -0.396775
4.03419 6.29711 18.40068 -0.955507 0.458651 0.557603
0.98784 1.10046 2.51593 0.003372 -0.015627 -0.014185
1.92887 2.91052 1.70251 0.007559 -0.015714 -0.005937
0.91756 5.97300 2.56970 0.010127 0.009324 -0.011772
2.02938 7.68826 1.66312 0.000556 -0.016015 0.004350
5.75480 0.82636 2.53414 0.003871 -0.013921 -0.028880
6.69750 2.58163 1.68004 0.000488 -0.011691 0.000740
5.75744 5.69562 2.54052 0.013745 0.016541 -0.011889
6.75099 7.43171 1.66419 0.004736 -0.020074 0.003601
5.99375 2.21186 13.11459 0.041063 -0.042013 -0.121605
0.78463 0.14115 14.50186 -0.053734 -0.030238 -0.019013
7.49181 8.35804 16.28317 0.040289 -0.038892 0.007725
1.44973 2.62084 15.80356 0.014075 -0.000467 0.003228
1.18216 5.97301 15.49620 0.218939 -0.076501 0.167126
7.33148 5.18466 17.86542 -0.498895 0.113253 -0.178926
4.89099 5.97834 18.71052 0.386716 -0.041111 -0.130234
4.01059 6.32226 17.41612 -0.023402 0.133330 0.663451
-----------------------------------------------------------------------------------
total drift: 0.029462 0.096567 0.070144
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2631985012 eV
energy without entropy= -846.2747944106 energy(sigma->0) = -846.26706380
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.633 0.993 0.510 2.135
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.605 0.927 0.473 2.005
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.958 0.487 2.064
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.515 2.114
13 0.619 0.975 0.508 2.102
14 0.621 0.979 0.510 2.111
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.952 0.476 2.049
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.602 0.900 0.440 1.942
29 0.624 0.958 0.476 2.058
30 0.630 0.988 0.505 2.123
31 0.616 0.942 0.468 2.026
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.981 0.006 4.222
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 3.005 0.006 4.246
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 1.237 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.974 0.010 4.223
46 1.230 3.004 0.005 4.240
47 1.236 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.234 2.985 0.006 4.225
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.991 0.007 4.239
56 1.235 2.991 0.006 4.231
57 1.232 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.951 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.243 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.240 2.958 0.007 4.205
77 1.231 3.005 0.005 4.241
78 1.245 2.975 0.008 4.228
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.975 0.005 4.210
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 2.948 0.005 4.187
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.992 0.006 4.237
93 1.231 3.007 0.005 4.242
94 1.234 2.981 0.005 4.220
95 1.233 3.001 0.005 4.240
96 1.246 2.984 0.011 4.241
97 1.243 2.955 0.011 4.209
98 1.246 2.957 0.011 4.214
99 1.240 2.966 0.010 4.216
100 1.241 2.945 0.010 4.195
101 1.244 2.955 0.014 4.214
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.155
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 0.148 0.005 0.000 0.154
116 0.157 0.006 0.000 0.163
117 0.150 0.006 0.000 0.157
--------------------------------------------------
tot 108.11 239.36 16.12 363.59
total amount of memory used by VASP MPI-rank0 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. 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): 1076.969
User time (sec): 892.506
System time (sec): 184.463
Elapsed time (sec): 1077.474
Maximum memory used (kb): 944496.
Average memory used (kb): N/A
Minor page faults: 306526
Major page faults: 0
Voluntary context switches: 23308