iterations/neb0_image04_iter73_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 23:43:07
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 0.300 0.087 0.608- 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 1.59 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.337 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
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 0.346 0.837 0.539- 57 1.62 51 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 0.813 0.124 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 0.838 0.355 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.821 0.656 0.650- 92 1.63 97 1.64 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 1.67
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.858 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.966 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.540 0.215 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.574 0.510 0.695- 95 1.64 92 1.64 94 1.65 100 1.66
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 0.299 0.185 0.551- 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 0.436 0.595- 10 1.62 7 1.64
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.67
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.148 0.071 0.636- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.895 0.233 0.659- 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 0.386 0.688 0.566- 14 1.62 10 1.64
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 0.374 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 0.186 0.858 0.519- 14 1.63 12 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 0.926 0.538 0.680- 29 1.66 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 0.203 0.557- 17 1.64 21 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 0.924 0.430 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.58 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.437 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.391 0.150 0.661- 30 1.62 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 0.844 0.720 0.585- 28 1.64 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 0.885 0.980 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 1.67
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.677 0.573 0.646- 24 1.63 31 1.64
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.431 0.589 0.678- 31 1.65 10 1.66
95 0.564 0.343 0.691- 30 1.62 31 1.64
96 0.538 0.264 0.581- 110 0.98 30 1.65
97 0.829 0.777 0.699- 112 0.97 24 1.64
98 0.123 0.366 0.672- 113 0.98 29 1.62
99 0.185 0.650 0.634- 114 0.97 10 1.63
100 0.644 0.539 0.758- 115 0.97 31 1.66
101 0.403 0.621 0.791- 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 0.225 0.558- 96 0.98
111 0.077 0.013 0.619- 45 0.98
112 0.771 0.857 0.695- 97 0.97
113 0.150 0.270 0.675- 98 0.98
114 0.134 0.610 0.666- 99 0.97
115 0.744 0.540 0.758- 100 0.97
116 0.500 0.631 0.799- 101 0.97
117 0.395 0.659 0.753- 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
0.299854320 0.086995510 0.607789800
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343589950 0.345175150 0.536278000
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.336858450 0.590242570 0.618711730
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345603660 0.836907910 0.539265010
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812975820 0.123839300 0.617356720
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837666170 0.354835060 0.536147320
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.821345130 0.655870260 0.650012410
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840924760 0.857725290 0.544735970
0.966485660 0.387598490 0.650906850
0.540224230 0.215214660 0.648347750
0.574456860 0.510429700 0.694901650
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.298560380 0.185105390 0.550992300
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.356675660 0.435775530 0.594891140
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.197088490 0.406947490 0.513453640
0.265553040 0.071117070 0.356231120
0.148247350 0.070585030 0.636288510
0.012226590 0.145558030 0.336063180
0.895099570 0.232703980 0.659054950
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385847310 0.688194980 0.565541280
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374147610 0.943824690 0.591125020
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186218790 0.858147430 0.519379240
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925610340 0.537929360 0.679958110
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784327040 0.202803420 0.556644160
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.923645640 0.429649230 0.585914290
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704802910 0.436723870 0.514424750
0.757023620 0.098367930 0.359767150
0.666587630 0.099597290 0.651092880
0.506479600 0.186823210 0.337860890
0.390519300 0.149543740 0.661213670
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.843591350 0.720046200 0.585219770
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.884861030 0.980142540 0.594157360
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691927120 0.906687740 0.519270170
0.774439330 0.622893030 0.359716800
0.676817450 0.572901440 0.645953450
0.518404930 0.682313640 0.334156250
0.430828750 0.589181640 0.677726870
0.564352580 0.343204380 0.690983570
0.538105960 0.263815700 0.580686090
0.829037090 0.776763300 0.698550430
0.122921390 0.366145740 0.672458460
0.184582380 0.649533770 0.633991970
0.644334880 0.539212380 0.758170010
0.402915500 0.620617890 0.791434150
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
0.614554930 0.225034790 0.558486320
0.077389950 0.013186580 0.618875220
0.770989380 0.857280130 0.694922810
0.149764050 0.269530140 0.674525400
0.134019200 0.609916320 0.665745250
0.744377770 0.539714370 0.757815060
0.500446590 0.630687010 0.799025580
0.394640310 0.659290200 0.752687300
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
0.29985432 0.08699551 0.60778980
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34358995 0.34517515 0.53627800
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33685845 0.59024257 0.61871173
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34560366 0.83690791 0.53926501
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81297582 0.12383930 0.61735672
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83766617 0.35483506 0.53614732
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82134513 0.65587026 0.65001241
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84092476 0.85772529 0.54473597
0.96648566 0.38759849 0.65090685
0.54022423 0.21521466 0.64834775
0.57445686 0.51042970 0.69490165
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.29856038 0.18510539 0.55099230
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35667566 0.43577553 0.59489114
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19708849 0.40694749 0.51345364
0.26555304 0.07111707 0.35623112
0.14824735 0.07058503 0.63628851
0.01222659 0.14555803 0.33606318
0.89509957 0.23270398 0.65905495
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38584731 0.68819498 0.56554128
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37414761 0.94382469 0.59112502
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18621879 0.85814743 0.51937924
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92561034 0.53792936 0.67995811
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78432704 0.20280342 0.55664416
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92364564 0.42964923 0.58591429
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70480291 0.43672387 0.51442475
0.75702362 0.09836793 0.35976715
0.66658763 0.09959729 0.65109288
0.50647960 0.18682321 0.33786089
0.39051930 0.14954374 0.66121367
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84359135 0.72004620 0.58521977
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88486103 0.98014254 0.59415736
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69192712 0.90668774 0.51927017
0.77443933 0.62289303 0.35971680
0.67681745 0.57290144 0.64595345
0.51840493 0.68231364 0.33415625
0.43082875 0.58918164 0.67772687
0.56435258 0.34320438 0.69098357
0.53810596 0.26381570 0.58068609
0.82903709 0.77676330 0.69855043
0.12292139 0.36614574 0.67245846
0.18458238 0.64953377 0.63399197
0.64433488 0.53921238 0.75817001
0.40291550 0.62061789 0.79143415
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
0.61455493 0.22503479 0.55848632
0.07738995 0.01318658 0.61887522
0.77098938 0.85728013 0.69492281
0.14976405 0.26953014 0.67452540
0.13401920 0.60991632 0.66574525
0.74437777 0.53971437 0.75781506
0.50044659 0.63068701 0.79902558
0.39464031 0.65929020 0.75268730
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.92187645 0.84771209 14.23910494
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34805042 3.36349712 12.56374938
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.28245653 5.75151248 14.49498042
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36767266 8.15509849 12.63372809
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92189654 1.20672977 14.46323568
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.16248721 3.45762637 12.56068785
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
8.00344978 6.39100969 15.22828274
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.19423996 8.35794970 12.76189999
9.41774555 3.77688372 15.24923739
5.26411777 2.09712052 15.18928362
5.59769147 4.97379033 16.27993349
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.90926788 1.80372615 12.90847129
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47556177 4.24633621 13.93691926
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.92049331 3.96542657 12.02902757
2.58763380 0.69298749 8.34566869
1.44456962 0.68780312 14.90676360
0.11913981 1.41836402 7.87318064
8.72213664 2.26754205 15.44012847
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.75981966 6.70599211 13.24932013
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.64581404 9.19692980 13.84868781
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81457548 8.36206317 12.16785063
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01944335 5.24175582 15.92984101
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64273366 1.97618142 13.04088125
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
9.00029868 4.18663958 13.72661249
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86782509 4.25557714 12.05177843
7.37668040 0.95852859 8.42850966
6.49544317 0.97050786 15.25359564
4.93529930 1.82046514 7.91529682
3.80534503 1.45720206 15.49070227
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.22022406 7.01636059 13.71034150
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62236903 9.55082256 13.91972850
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74235927 8.83505548 12.16529538
7.54638465 6.06966901 8.42733008
6.59512581 5.58253496 15.13319072
5.05150353 6.64868245 7.82850569
4.19813321 5.74117444 15.87756824
5.49923213 3.34429330 16.18814196
5.24347667 2.57070460 13.60412790
8.07840270 7.56903016 16.36541594
1.19778536 3.56784126 15.75414161
1.79862978 6.32926491 14.85296100
6.27860526 5.25425798 17.76216438
3.92613756 6.04749932 18.54146601
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
5.98841990 2.19281100 13.08403879
0.75411244 0.12849426 14.49881061
7.51276724 8.35361192 16.28042922
1.45934883 2.62638793 15.80256522
1.30592597 5.94321980 15.59686668
7.25345519 5.25914953 17.75384872
4.87651172 6.14561605 18.71931560
3.84550147 6.42433468 17.63371720
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12095. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1352 (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) : 0.4237266E+04 (-0.2386674E+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 = 46196.91162012
-Hartree energ DENC = -76301.09955414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14855668
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00855434
eigenvalues EBANDS = -1931.74612791
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.26585682 eV
energy without entropy = 4237.27441116 energy(sigma->0) = 4237.26870827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4666129E+04 (-0.4569355E+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 = 46196.91162012
-Hartree energ DENC = -76301.09955414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14855668
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01968908
eigenvalues EBANDS = -6597.90337472
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.86314658 eV
energy without entropy = -428.88283566 energy(sigma->0) = -428.86970961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140250E+03 (-0.5117902E+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 = 46196.91162012
-Hartree energ DENC = -76301.09955414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14855668
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01191958
eigenvalues EBANDS = -7111.92061392
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.88815527 eV
energy without entropy = -942.90007485 energy(sigma->0) = -942.89212846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231351E+02 (-0.1226731E+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 = 46196.91162012
-Hartree energ DENC = -76301.09955414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14855668
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01189314
eigenvalues EBANDS = -7124.23409582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.20166362 eV
energy without entropy = -955.21355676 energy(sigma->0) = -955.20562800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4054854E+00 (-0.4049522E+00)
number of electron 559.9999870 magnetization
augmentation part 51.8856100 magnetization
Broyden mixing:
rms(total) = 0.81240E+01 rms(broyden)= 0.81183E+01
rms(prec ) = 0.84355E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.91162012
-Hartree energ DENC = -76301.09955414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14855668
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01188063
eigenvalues EBANDS = -7124.63956875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.60714905 eV
energy without entropy = -955.61902968 energy(sigma->0) = -955.61110926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080243E+03 (-0.4704254E+02)
number of electron 559.9999897 magnetization
augmentation part 42.2451985 magnetization
Broyden mixing:
rms(total) = 0.37626E+01 rms(broyden)= 0.37603E+01
rms(prec ) = 0.37953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.91162012
-Hartree energ DENC = -77604.84834075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.05072341
PAW double counting = 45908.70290482 -45512.06057898
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5773.06791340
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58281796 eV
energy without entropy = -847.59441380 energy(sigma->0) = -847.58668324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4584838E+00 (-0.1440084E+01)
number of electron 559.9999898 magnetization
augmentation part 41.5655978 magnetization
Broyden mixing:
rms(total) = 0.14608E+01 rms(broyden)= 0.14606E+01
rms(prec ) = 0.14888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
1.2785 1.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.91162012
-Hartree energ DENC = -77813.16279789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.19931625
PAW double counting = 65572.34916127 -65175.37709106
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5575.77330964
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12433413 eV
energy without entropy = -847.13592996 energy(sigma->0) = -847.12819941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3331820E+00 (-0.9627483E-01)
number of electron 559.9999897 magnetization
augmentation part 41.7776705 magnetization
Broyden mixing:
rms(total) = 0.59344E+00 rms(broyden)= 0.59343E+00
rms(prec ) = 0.61073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5568
1.0861 1.0861 2.4983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.91162012
-Hartree energ DENC = -77910.30917523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.15793303
PAW double counting = 75595.01409730 -75198.09907123
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5482.19532290
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79115208 eV
energy without entropy = -846.80274792 energy(sigma->0) = -846.79501736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4857696E-01 (-0.4064347E-01)
number of electron 559.9999898 magnetization
augmentation part 41.7030120 magnetization
Broyden mixing:
rms(total) = 0.85355E-01 rms(broyden)= 0.85309E-01
rms(prec ) = 0.96107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
2.5214 1.0375 1.0375 1.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.91162012
-Hartree energ DENC = -78034.89786985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05625975
PAW double counting = 83427.58626144 -83031.23925832
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5362.88835508
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74257512 eV
energy without entropy = -846.75417096 energy(sigma->0) = -846.74644040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5334134E-02 (-0.7346713E-02)
number of electron 559.9999898 magnetization
augmentation part 41.6594438 magnetization
Broyden mixing:
rms(total) = 0.59540E-01 rms(broyden)= 0.59510E-01
rms(prec ) = 0.67828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3812
2.5549 1.6533 1.0258 1.0258 0.6462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.91162012
-Hartree energ DENC = -78058.70276492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61934484
PAW double counting = 83005.18358023 -82608.80014762
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5339.68830873
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74790926 eV
energy without entropy = -846.75950509 energy(sigma->0) = -846.75177454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.7320120E-03 (-0.6672740E-03)
number of electron 559.9999898 magnetization
augmentation part 41.6732912 magnetization
Broyden mixing:
rms(total) = 0.34149E-01 rms(broyden)= 0.34146E-01
rms(prec ) = 0.43066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
2.5050 2.2249 1.0353 1.0353 1.0113 1.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.91162012
-Hartree energ DENC = -78069.45711469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72117934
PAW double counting = 82799.23652907 -82402.77225445
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5329.11590346
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74717725 eV
energy without entropy = -846.75877308 energy(sigma->0) = -846.75104252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4197171E-03 (-0.7118500E-03)
number of electron 559.9999898 magnetization
augmentation part 41.6732902 magnetization
Broyden mixing:
rms(total) = 0.11940E-01 rms(broyden)= 0.11928E-01
rms(prec ) = 0.21167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4974
2.9314 2.5227 1.1444 1.1444 0.9033 0.9177 0.9177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.91162012
-Hartree energ DENC = -78086.99828073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86639727
PAW double counting = 82474.72317503 -82078.19324471
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.78603077
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74759696 eV
energy without entropy = -846.75919280 energy(sigma->0) = -846.75146224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2864920E-02 (-0.4423715E-03)
number of electron 559.9999898 magnetization
augmentation part 41.6787611 magnetization
Broyden mixing:
rms(total) = 0.13721E-01 rms(broyden)= 0.13715E-01
rms(prec ) = 0.17920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
3.1251 2.5436 1.1421 1.1421 1.1427 1.1427 0.8912 0.8912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.91162012
-Hartree energ DENC = -78100.08191493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93712606
PAW double counting = 82370.80745493 -81974.22663144
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5298.82688346
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75046188 eV
energy without entropy = -846.76205772 energy(sigma->0) = -846.75432716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3943207E-02 (-0.3108765E-03)
number of electron 559.9999898 magnetization
augmentation part 41.6783950 magnetization
Broyden mixing:
rms(total) = 0.96827E-02 rms(broyden)= 0.96739E-02
rms(prec ) = 0.12548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5849
3.4542 2.4523 2.1270 1.1346 1.1346 1.0314 0.9180 1.0058 1.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.91162012
-Hartree energ DENC = -78107.86376696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96474863
PAW double counting = 82417.75623559 -82021.17313536
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5291.07887393
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75440509 eV
energy without entropy = -846.76600093 energy(sigma->0) = -846.75827037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4587324E-02 (-0.1172004E-03)
number of electron 559.9999898 magnetization
augmentation part 41.6762429 magnetization
Broyden mixing:
rms(total) = 0.35723E-02 rms(broyden)= 0.35663E-02
rms(prec ) = 0.55403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7027
4.7641 2.7491 2.4880 1.0809 1.0809 1.0761 1.0761 0.9094 0.9094 0.8924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.91162012
-Hartree energ DENC = -78116.44543802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00101650
PAW double counting = 82515.58487029 -82119.00968394
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5282.53014419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75899241 eV
energy without entropy = -846.77058825 energy(sigma->0) = -846.76285769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2288751E-02 (-0.4348682E-04)
number of electron 559.9999898 magnetization
augmentation part 41.6748858 magnetization
Broyden mixing:
rms(total) = 0.37001E-02 rms(broyden)= 0.36988E-02
rms(prec ) = 0.44228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7200
5.3274 2.8153 2.4810 1.0303 1.0303 1.2090 1.0400 1.0400 1.1051 0.9373
0.9049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.91162012
-Hartree energ DENC = -78121.04122700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00757093
PAW double counting = 82534.62470865 -82138.05357371
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.93914699
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76128116 eV
energy without entropy = -846.77287700 energy(sigma->0) = -846.76514644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1177643E-02 (-0.2246873E-04)
number of electron 559.9999898 magnetization
augmentation part 41.6749671 magnetization
Broyden mixing:
rms(total) = 0.25492E-02 rms(broyden)= 0.25474E-02
rms(prec ) = 0.30265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7225
5.6571 2.8134 2.4526 1.3722 1.2703 1.2703 1.0036 1.0036 1.0536 1.0536
0.8599 0.8599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.91162012
-Hartree energ DENC = -78122.38042551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00293290
PAW double counting = 82520.01183107 -82123.44173459
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.59544963
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76245881 eV
energy without entropy = -846.77405464 energy(sigma->0) = -846.76632409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.7322977E-03 (-0.3005386E-05)
number of electron 559.9999898 magnetization
augmentation part 41.6752469 magnetization
Broyden mixing:
rms(total) = 0.13797E-02 rms(broyden)= 0.13795E-02
rms(prec ) = 0.17566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8687
6.8481 3.1970 2.5502 2.4848 0.9746 0.9746 1.1882 1.1882 1.0423 1.0423
0.8964 0.9529 0.9529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.91162012
-Hartree energ DENC = -78123.08205799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99936382
PAW double counting = 82508.00165084 -82111.43202974
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.89050499
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76319111 eV
energy without entropy = -846.77478694 energy(sigma->0) = -846.76705638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5708424E-03 (-0.4083528E-05)
number of electron 559.9999898 magnetization
augmentation part 41.6755806 magnetization
Broyden mixing:
rms(total) = 0.70829E-03 rms(broyden)= 0.70756E-03
rms(prec ) = 0.86091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8630
7.1380 3.4563 2.6133 2.4870 0.9945 0.9945 1.2264 1.2264 1.0184 1.0184
0.8688 0.8688 1.0860 1.0860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.91162012
-Hartree energ DENC = -78123.83442504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99719299
PAW double counting = 82502.24737836 -82105.67858879
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.13570641
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76376195 eV
energy without entropy = -846.77535778 energy(sigma->0) = -846.76762723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.1064704E-03 (-0.3080123E-05)
number of electron 559.9999898 magnetization
augmentation part 41.6752918 magnetization
Broyden mixing:
rms(total) = 0.68121E-03 rms(broyden)= 0.68017E-03
rms(prec ) = 0.75601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8248
7.3744 3.6100 2.8034 2.4790 1.2744 1.2744 0.9882 0.9882 1.1978 0.9252
0.9252 1.0443 0.9859 0.8426 0.6588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.91162012
-Hartree energ DENC = -78123.98157231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99975522
PAW double counting = 82503.76164203 -82107.19290034
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.99117997
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76386842 eV
energy without entropy = -846.77546425 energy(sigma->0) = -846.76773370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4048312E-04 (-0.3356496E-06)
number of electron 559.9999898 magnetization
augmentation part 41.6754255 magnetization
Broyden mixing:
rms(total) = 0.60849E-03 rms(broyden)= 0.60845E-03
rms(prec ) = 0.65437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8388
7.4701 3.8159 2.8220 2.4578 1.8112 0.9760 0.9760 1.2068 1.2068 0.9692
0.9692 1.0591 1.0591 0.8693 0.8765 0.8765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.91162012
-Hartree energ DENC = -78124.03035782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99975859
PAW double counting = 82503.25712566 -82106.68725640
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.94356587
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76390890 eV
energy without entropy = -846.77550474 energy(sigma->0) = -846.76777418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2142200E-04 (-0.2268268E-06)
number of electron 559.9999898 magnetization
augmentation part 41.6754802 magnetization
Broyden mixing:
rms(total) = 0.27548E-03 rms(broyden)= 0.27537E-03
rms(prec ) = 0.30632E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9082
7.8369 4.7284 2.9390 2.5044 2.2541 0.9931 0.9931 1.2290 1.2290 1.0390
1.0390 1.0208 1.0208 0.8504 0.8504 0.9560 0.9560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.91162012
-Hartree energ DENC = -78124.06701246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00019232
PAW double counting = 82505.61314479 -82109.04260856
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.90803336
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76393032 eV
energy without entropy = -846.77552616 energy(sigma->0) = -846.76779560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7242757E-05 (-0.1679043E-06)
number of electron 559.9999898 magnetization
augmentation part 41.6754802 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.91162012
-Hartree energ DENC = -78124.11591855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00085103
PAW double counting = 82506.05537056 -82109.48463257
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.85999498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76393757 eV
energy without entropy = -846.77553340 energy(sigma->0) = -846.76780284
--------------------------------------------------------------------------------------------------------
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 -90.3167 2 -90.2999 3 -90.2426 4 -89.9512 5 -90.0567
6 -90.2187 7 -90.4172 8 -90.1740 9 -90.2382 10 -90.1901
11 -89.9266 12 -90.4486 13 -90.2072 14 -90.3403 15 -90.4553
16 -90.2818 17 -91.2073 18 -89.9650 19 -90.3932 20 -90.1902
21 -90.4802 22 -90.2375 23 -90.1687 24 -90.6636 25 -89.9473
26 -90.5877 27 -90.1854 28 -91.2126 29 -90.7812 30 -90.6610
31 -90.5580 32 -75.4423 33 -76.3483 34 -76.1503 35 -76.0224
36 -76.4521 37 -76.1165 38 -76.1408 39 -75.9171 40 -76.0586
41 -76.2357 42 -76.0672 43 -75.7079 44 -76.1975 45 -76.3258
46 -76.2011 47 -76.7792 48 -75.4668 49 -75.9773 50 -76.1004
51 -76.1676 52 -76.4243 53 -76.1845 54 -76.1587 55 -76.2172
56 -76.0482 57 -76.3390 58 -76.0492 59 -76.3525 60 -76.1150
61 -76.0670 62 -76.5229 63 -75.4724 64 -76.5132 65 -76.1328
66 -76.9451 67 -76.5046 68 -76.4257 69 -76.1144 70 -76.6257
71 -76.0696 72 -76.3667 73 -76.0537 74 -76.5361 75 -76.2731
76 -76.7884 77 -76.2893 78 -76.3814 79 -75.4920 80 -76.1025
81 -76.0866 82 -76.5209 83 -76.4907 84 -76.2410 85 -76.1597
86 -76.9710 87 -76.0473 88 -76.5368 89 -76.0380 90 -76.4915
91 -76.1751 92 -76.2058 93 -76.1852 94 -76.3130 95 -76.5511
96 -76.5690 97 -76.3652 98 -76.3678 99 -75.9981 100 -76.2850
101 -74.7650 102 -38.9290 103 -40.6604 104 -38.9632 105 -40.6212
106 -38.9430 107 -40.7082 108 -38.9681 109 -40.6933 110 -40.4790
111 -40.3275 112 -40.6348 113 -40.2599 114 -40.0975 115 -40.4863
116 -38.7930 117 -38.7079
E-fermi : -1.2768 XC(G=0): -6.1378 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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251 -3.2682 2.00000
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254 -3.2021 2.00000
255 -3.1809 2.00000
256 -3.1399 2.00000
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258 -3.1219 2.00000
259 -3.0861 2.00000
260 -3.0796 2.00000
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262 -3.0364 2.00000
263 -3.0286 2.00000
264 -3.0059 2.00000
265 -2.9815 2.00000
266 -2.9647 2.00000
267 -2.9387 2.00000
268 -2.9203 2.00000
269 -2.8679 2.00000
270 -2.8390 2.00000
271 -2.8046 2.00000
272 -2.7385 2.00000
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275 -2.6523 2.00000
276 -2.5610 2.00000
277 -2.5011 2.00000
278 -2.4679 2.00000
279 -2.4254 2.00000
280 -1.4450 1.99961
281 2.5348 -0.00000
282 3.1329 -0.00000
283 3.6341 -0.00000
284 4.0391 -0.00000
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286 4.4614 0.00000
287 4.4945 0.00000
288 4.5345 0.00000
289 4.6313 0.00000
290 4.8513 0.00000
291 4.8864 0.00000
292 5.0999 0.00000
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294 5.1886 0.00000
295 5.2350 0.00000
296 5.2917 0.00000
297 5.3664 0.00000
298 5.3902 0.00000
299 5.4634 0.00000
300 5.5120 0.00000
301 5.6202 0.00000
302 5.6575 0.00000
303 5.6628 0.00000
304 5.7621 0.00000
305 5.8580 0.00000
306 5.8920 0.00000
307 5.9935 0.00000
308 6.0097 0.00000
309 6.0853 0.00000
310 6.0915 0.00000
311 6.2083 0.00000
312 6.2206 0.00000
313 6.2347 0.00000
314 6.2675 0.00000
315 6.3302 0.00000
316 6.3419 0.00000
317 6.3677 0.00000
318 6.4167 0.00000
319 6.4332 0.00000
320 6.4931 0.00000
321 6.5389 0.00000
322 6.5725 0.00000
323 6.5976 0.00000
324 6.6348 0.00000
325 6.6374 0.00000
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327 6.6898 0.00000
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332 6.8414 0.00000
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335 6.9092 0.00000
336 6.9373 0.00000
337 6.9930 0.00000
338 7.0250 0.00000
339 7.0581 0.00000
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 26.808 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.808 37.414 -0.003 -0.000 -0.002 -0.006 -0.001 -0.003
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-0.000 -0.001 -0.001 7.988 -0.000 -0.001 14.908 -0.001
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.196 0.017 0.075 -0.080 -0.008 -0.033
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0.017 -0.012 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.021 5.976 0.046 -0.009 -1.965
-0.080 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.018
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 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 57852.36978 57640.70516-69296.35199 -8.49888 396.39136 -200.18979
Hartree 67770.98562 67343.00770-56989.77828 29.86981 444.93436 -136.21295
E(xc) -2610.95768 -2609.67029 -2611.17725 0.80068 -0.24782 -0.52094
Local ************************118376.39722 -0.87359 -867.54280 302.61655
n-local -800.23700 -794.40445 -781.81201 -10.51325 -4.35117 1.67150
augment 334.96907 331.91844 330.15472 -0.12031 2.11439 1.92265
Kinetic 10527.24101 10477.23689 10448.33174 -2.94522 31.30054 27.46530
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.6442080 -24.0824990 -40.6386598 7.7192486 2.5988615 -3.2476834
in kB -11.9878516 -17.3452185 -29.2696549 5.5597243 1.8718083 -2.3391168
external PRESSURE = -19.5342417 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
-----------------------------------------------------------------------------------------------
0.497E+01 0.113E+02 0.738E+02 -.447E+01 -.104E+02 -.738E+02 -.472E+00 -.782E+00 -.144E-01 -.450E-04 -.876E-04 -.165E-03
0.234E+01 0.784E+01 0.232E+03 -.249E+01 -.763E+01 -.231E+03 0.802E-01 -.260E+00 -.307E+00 -.975E-05 -.695E-04 0.222E-03
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0.816E+01 0.291E+00 0.375E+03 -.798E+01 -.107E+00 -.376E+03 -.195E+00 -.163E+00 0.291E+00 -.452E-04 -.471E-04 0.420E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.157E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.127E-04 0.567E-04 -.163E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 -.467E-05 -.606E-04 -.141E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.838E-05 -.394E-04 -.600E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.214E-04 -.202E-04 0.101E-04
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.922E-05 0.630E-04 -.920E-04
-.343E+02 0.385E+02 -.278E+02 0.401E+02 -.414E+02 0.234E+02 -.581E+01 0.291E+01 0.430E+01 0.205E-04 -.434E-04 0.115E-04
0.449E+02 0.547E+02 -.976E+02 -.507E+02 -.593E+02 0.944E+02 0.584E+01 0.464E+01 0.319E+01 -.416E-04 -.692E-04 0.329E-04
0.451E+02 -.781E+02 -.146E+03 -.499E+02 0.849E+02 0.146E+03 0.476E+01 -.681E+01 0.466E+00 -.557E-04 -.681E-04 0.951E-04
-.239E+02 0.757E+02 -.163E+03 0.263E+02 -.836E+02 0.164E+03 -.237E+01 0.781E+01 -.523E+00 -.109E-05 -.237E-05 0.260E-03
0.342E+02 0.239E+01 -.199E+03 -.386E+02 -.557E+01 0.205E+03 0.439E+01 0.315E+01 -.633E+01 -.364E-04 -.156E-04 0.345E-03
-.917E+02 -.421E+00 -.154E+03 0.999E+02 0.592E+00 0.155E+03 -.821E+01 -.864E-01 -.238E+00 0.163E-05 0.719E-06 0.149E-03
-.627E+02 -.275E+02 -.141E+03 0.709E+02 0.281E+02 0.143E+03 -.815E+01 -.694E+00 -.171E+01 -.170E-03 -.831E-05 0.924E-04
0.299E+02 -.573E+02 -.734E+02 -.310E+02 0.601E+02 0.667E+02 0.908E+00 -.295E+01 0.727E+01 -.821E-04 0.304E-05 0.286E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.599E+02 0.972E+02 0.107E-12 0.639E-13 -.102E-11 0.138E+03 0.599E+02 -.971E+02 -.472E-04 -.361E-03 0.273E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.030917 0.118192 0.051431
3.62532 1.19678 7.19420 -0.074064 -0.051111 -0.080649
2.92188 0.84771 14.23910 -0.027720 0.042684 0.037894
0.96230 3.86229 3.50492 -0.005445 -0.034360 -0.026089
0.89405 3.71081 10.83523 -0.062952 0.506245 -0.595593
3.40850 3.60253 5.35461 -0.014581 0.020747 -0.083604
3.34805 3.36350 12.56375 0.006938 0.015459 -0.025402
1.23929 6.13935 8.94711 -0.103635 -0.191092 0.227929
3.68274 6.07182 7.18273 -0.028617 -0.002184 0.038734
3.28246 5.75151 14.49498 -0.028392 0.017570 0.023767
1.08982 8.71998 3.43246 -0.000912 -0.011955 -0.040504
0.84398 8.52481 10.85858 0.461603 -0.343770 -0.010792
3.48793 8.48349 5.35145 -0.014641 -0.034345 -0.088686
3.36767 8.15510 12.63373 -0.015990 -0.039856 0.030719
6.07189 1.67656 9.05853 0.023320 -0.035784 -0.218531
8.45604 0.95268 7.21879 0.069914 -0.031905 -0.114705
7.92190 1.20673 14.46324 -0.033690 0.009763 -0.016344
5.79779 3.58460 3.47826 0.035362 -0.017337 -0.018468
5.83046 4.12716 10.79817 -0.235104 0.864292 -0.163682
8.23616 3.37556 5.37470 0.018583 0.061370 -0.088189
8.16249 3.45763 12.56069 -0.020349 -0.018776 -0.023853
6.14379 6.60354 9.02142 -0.060692 -0.088824 0.110965
8.51838 5.88055 7.14556 0.061796 0.022784 0.026041
8.00345 6.39101 15.22828 0.067331 -0.033421 -0.092080
5.86898 8.46188 3.45629 0.038247 -0.002258 0.001446
5.73321 9.00119 10.85066 0.395047 -0.671614 0.592219
8.33456 8.27454 5.30321 0.004693 0.001779 -0.112306
8.19424 8.35795 12.76190 -0.022464 -0.057861 -0.028551
9.41775 3.77688 15.24924 -0.001665 0.039572 0.038189
5.26412 2.09712 15.18928 0.026254 -0.004639 0.008809
5.59769 4.97379 16.27993 0.124621 0.013453 -0.093124
0.68013 0.15666 2.41968 -0.010193 -0.017219 0.017831
0.77674 0.28839 10.27115 -0.083579 -0.048180 0.046298
2.92021 2.35439 6.28671 0.005400 0.004436 0.038000
2.90927 1.80373 12.90847 -0.008521 0.020636 0.028083
1.48725 2.62644 2.51923 0.005840 0.038412 0.011124
1.50449 2.70336 9.72062 -0.033472 -0.183041 -0.091933
4.05737 4.77897 6.27447 0.024250 -0.073592 -0.009025
3.47556 4.24634 13.93692 0.075978 -0.085713 0.008811
4.51547 3.01862 4.31122 0.030237 -0.022594 0.011965
4.35234 3.66185 11.25916 -0.467833 -0.669993 1.185907
2.15280 4.25210 4.55288 -0.038062 0.019696 0.019786
1.92049 3.96543 12.02903 0.002122 0.020101 -0.011341
2.58763 0.69299 8.34567 0.018814 -0.006918 -0.010039
1.44457 0.68780 14.90676 -0.016626 -0.000043 0.001450
0.11914 1.41836 7.87318 -0.030514 0.019874 -0.012992
8.72214 2.26754 15.44013 0.007231 -0.019143 0.016704
0.47749 5.07869 2.56876 -0.005293 -0.015246 0.025229
0.67346 5.14452 10.10211 -0.277798 0.157628 -0.457547
2.98699 7.24018 6.28258 -0.013163 0.050094 -0.009001
3.75982 6.70599 13.24932 0.007077 0.020935 -0.020375
1.59822 7.43957 2.49717 0.003485 0.001271 0.020050
1.38621 7.59228 9.65365 -0.056840 0.125492 -0.037692
4.09230 9.67716 6.28416 0.020299 -0.024558 0.025397
3.64581 9.19693 13.84869 0.017271 0.001255 0.008774
4.62673 7.89546 4.34654 0.013276 0.004224 0.030248
4.26854 8.48829 11.32903 0.237704 -0.006292 -0.142673
2.25809 9.11915 4.50065 -0.017384 0.026477 0.031021
1.81458 8.36206 12.16785 -0.022093 0.033026 -0.020658
2.68258 5.63446 8.39551 0.065368 0.019603 -0.071022
0.26254 6.26723 7.65904 -0.016157 0.058806 -0.083156
9.01944 5.24176 15.92984 -0.064625 0.039282 0.006203
5.41966 9.63397 2.44706 0.011169 -0.015404 0.010794
5.59094 0.79048 10.34187 0.076281 -0.061819 0.259431
7.94797 1.90773 6.00750 -0.025389 0.021587 0.043625
7.64273 1.97618 13.04088 0.008075 0.030409 0.019175
6.32127 2.31611 2.53522 -0.016778 0.022116 0.009168
6.40232 3.17232 9.60885 0.084297 -0.058429 0.197147
8.54868 4.34355 6.64167 -0.013647 -0.090158 -0.034101
9.00030 4.18664 13.72661 0.021135 0.008575 -0.048903
9.48451 3.21744 4.35364 0.050429 -0.033819 0.001902
9.20524 3.18990 11.41077 1.067288 -0.320998 -1.711178
6.96219 3.95791 4.55639 -0.040634 0.012220 0.015435
6.86783 4.25558 12.05178 -0.011447 -0.004355 -0.017109
7.37668 0.95853 8.42851 -0.090406 0.025435 0.084995
6.49544 0.97051 15.25360 -0.044024 0.008877 -0.059007
4.93530 1.82047 7.91530 0.075931 0.014420 0.090836
3.80535 1.45720 15.49070 -0.003253 0.001556 -0.053854
5.38295 4.77343 2.47535 -0.004732 -0.003376 -0.005644
5.71103 5.65066 10.26152 -0.201427 0.065681 -0.344781
8.03299 6.78748 5.88898 -0.033084 0.040924 0.002324
8.22022 7.01636 13.71034 0.054632 0.025539 -0.028478
6.36138 7.17899 2.51733 0.011751 0.020066 0.012705
6.30128 8.10329 9.62575 -0.008357 0.131293 -0.043500
8.65088 9.21306 6.59520 0.010969 -0.022075 0.022698
8.62237 9.55082 13.91973 0.063611 0.017342 -0.021055
9.58184 8.14126 4.28272 0.060624 -0.026078 0.016540
9.10970 8.08260 11.38462 -0.669066 0.537646 1.617262
7.06457 8.87128 4.48811 -0.055363 0.041598 -0.001131
6.74236 8.83506 12.16530 0.021978 0.005586 0.010296
7.54638 6.06967 8.42733 -0.025288 -0.006798 -0.002986
6.59513 5.58253 15.13319 0.065076 -0.063132 -0.221078
5.05150 6.64868 7.82851 0.009278 0.023559 -0.043761
4.19813 5.74117 15.87757 0.002654 0.049651 0.100459
5.49923 3.34429 16.18814 0.085001 -0.033321 -0.102578
5.24348 2.57070 13.60413 -0.004231 -0.072782 0.020295
8.07840 7.56903 16.36542 -0.041484 -0.100563 -0.020694
1.19779 3.56784 15.75414 0.049400 -0.027821 0.003407
1.79863 6.32926 14.85296 0.106983 -0.020577 -0.010816
6.27861 5.25426 17.76216 -0.150142 0.147240 -0.234315
3.92614 6.04750 18.54147 -0.506773 0.472507 -0.118162
0.98784 1.10046 2.51593 0.003685 -0.014156 -0.013787
1.92887 2.91052 1.70251 0.007819 -0.014600 -0.006572
0.91756 5.97300 2.56970 0.010041 0.008384 -0.011838
2.02938 7.68826 1.66312 0.000581 -0.016933 0.004871
5.75480 0.82636 2.53414 0.004052 -0.012607 -0.028219
6.69750 2.58163 1.68004 0.000233 -0.010524 0.001163
5.75744 5.69562 2.54052 0.013238 0.015224 -0.011887
6.75099 7.43171 1.66419 0.004904 -0.020761 0.004727
5.98842 2.19281 13.08404 0.002955 0.014563 -0.065401
0.75411 0.12849 14.49881 0.018605 -0.002658 -0.007051
7.51277 8.35361 16.28043 -0.008273 -0.014990 -0.045765
1.45935 2.62639 15.80257 0.060931 -0.035609 0.014702
1.30593 5.94322 15.59687 0.023059 -0.018346 0.158157
7.25346 5.25915 17.75385 -0.004271 0.083648 0.023650
4.87651 6.14562 18.71932 0.126407 -0.096463 0.206933
3.84550 6.42433 17.63372 -0.240915 -0.178027 0.538535
-----------------------------------------------------------------------------------
total drift: 0.027012 0.076060 0.063287
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.7639375658 eV
energy without entropy= -846.7755334025 energy(sigma->0) = -846.76780284
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.986 0.502 2.120
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.472 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.968 0.493 2.083
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.112
13 0.619 0.975 0.508 2.102
14 0.623 0.984 0.515 2.122
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 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.030 0.556 2.222
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.468 2.031
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.939
29 0.625 0.961 0.478 2.064
30 0.628 0.976 0.493 2.097
31 0.621 0.958 0.480 2.059
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 1.237 2.977 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 4.234
39 1.235 3.004 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.987 0.006 4.228
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 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 3.000 0.005 4.238
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 1.242 2.947 0.006 4.195
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 1.242 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 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
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 4.209
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 1.233 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.959 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.007 4.233
93 1.231 3.007 0.005 4.242
94 1.236 2.975 0.006 4.217
95 1.233 2.993 0.005 4.232
96 1.245 2.984 0.010 4.238
97 1.243 2.955 0.011 4.209
98 1.246 2.960 0.011 4.216
99 1.242 2.963 0.010 4.216
100 1.244 2.955 0.011 4.209
101 1.252 2.935 0.015 4.202
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 0.153
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.156 0.006 0.000 0.163
117 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 108.13 239.31 16.11 363.56
total amount of memory used by VASP MPI-rank0 426161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12095. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1071.154
User time (sec): 885.171
System time (sec): 185.983
Elapsed time (sec): 1071.666
Maximum memory used (kb): 944400.
Average memory used (kb): N/A
Minor page faults: 315253
Major page faults: 0
Voluntary context switches: 22587