iterations/neb0_image04_iter72_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 22:58:30
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 0.300 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 0.343 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- 51 1.62 57 1.62 55 1.62 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 0.124 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 1.62 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 1.61 78 1.62 96 1.65 76 1.67
31 0.574 0.510 0.695- 95 1.63 92 1.64 94 1.65 100 1.65
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 1.64 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 0.099 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.391 0.149 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 0.843 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 1.62 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 1.61 31 1.63
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 0.184 0.650 0.634- 114 0.97 10 1.63
100 0.644 0.538 0.758- 115 0.98 31 1.65
101 0.403 0.622 0.791- 116 0.97 117 0.98
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 0.559- 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 0.745 0.539 0.758- 100 0.98
116 0.500 0.630 0.799- 101 0.97
117 0.396 0.659 0.752- 101 0.98
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
0.299863420 0.086996410 0.607837190
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343458760 0.345174490 0.536313910
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.336561790 0.590316820 0.618708870
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345615710 0.836850760 0.539312320
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813022060 0.123839670 0.617353000
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837604240 0.354747620 0.536149260
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.821081050 0.655819920 0.650066320
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840917130 0.857706380 0.544739380
0.966405540 0.387558500 0.650925290
0.540289180 0.215296130 0.648417930
0.574239490 0.510318290 0.695064250
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.298676430 0.184986160 0.551007220
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.356609940 0.435889710 0.594806130
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.197036460 0.406928980 0.513424520
0.265553040 0.071117070 0.356231120
0.148281130 0.070633960 0.636300940
0.012226590 0.145558030 0.336063180
0.895169660 0.232683550 0.659014450
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385838020 0.688246240 0.565524790
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374227310 0.943883730 0.591099520
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186234880 0.858177910 0.519373220
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925641050 0.538034350 0.679904890
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784358280 0.202661260 0.556608460
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.923577290 0.429612800 0.585923280
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704788200 0.436725680 0.514428490
0.757023620 0.098367930 0.359767150
0.666648410 0.099474160 0.651091560
0.506479600 0.186823210 0.337860890
0.390617530 0.149349250 0.661247140
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.843470730 0.719995530 0.585284180
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.884779390 0.980141850 0.594158830
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691968460 0.906722090 0.519293860
0.774439330 0.622893030 0.359716800
0.676678440 0.572995220 0.646218090
0.518404930 0.682313640 0.334156250
0.430609230 0.589098050 0.677810520
0.564290820 0.343118530 0.691032750
0.538277270 0.263986050 0.580750370
0.829193700 0.776901310 0.698532440
0.122864580 0.366123920 0.672460480
0.184324050 0.649583020 0.633841880
0.644471090 0.537975540 0.758288720
0.403070620 0.621656080 0.791171540
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
0.614673840 0.225034380 0.558511670
0.077493360 0.013218090 0.618883170
0.770856860 0.857316210 0.694958320
0.149668290 0.269520990 0.674528230
0.133534680 0.609914100 0.665590240
0.744645520 0.539438310 0.758089830
0.500491710 0.630356830 0.798837040
0.396063750 0.659049940 0.752448070
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
0.29986342 0.08699641 0.60783719
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34345876 0.34517449 0.53631391
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33656179 0.59031682 0.61870887
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34561571 0.83685076 0.53931232
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81302206 0.12383967 0.61735300
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83760424 0.35474762 0.53614926
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82108105 0.65581992 0.65006632
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84091713 0.85770638 0.54473938
0.96640554 0.38755850 0.65092529
0.54028918 0.21529613 0.64841793
0.57423949 0.51031829 0.69506425
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.29867643 0.18498616 0.55100722
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35660994 0.43588971 0.59480613
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19703646 0.40692898 0.51342452
0.26555304 0.07111707 0.35623112
0.14828113 0.07063396 0.63630094
0.01222659 0.14555803 0.33606318
0.89516966 0.23268355 0.65901445
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38583802 0.68824624 0.56552479
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37422731 0.94388373 0.59109952
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18623488 0.85817791 0.51937322
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92564105 0.53803435 0.67990489
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78435828 0.20266126 0.55660846
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92357729 0.42961280 0.58592328
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70478820 0.43672568 0.51442849
0.75702362 0.09836793 0.35976715
0.66664841 0.09947416 0.65109156
0.50647960 0.18682321 0.33786089
0.39061753 0.14934925 0.66124714
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84347073 0.71999553 0.58528418
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88477939 0.98014185 0.59415883
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69196846 0.90672209 0.51929386
0.77443933 0.62289303 0.35971680
0.67667844 0.57299522 0.64621809
0.51840493 0.68231364 0.33415625
0.43060923 0.58909805 0.67781052
0.56429082 0.34311853 0.69103275
0.53827727 0.26398605 0.58075037
0.82919370 0.77690131 0.69853244
0.12286458 0.36612392 0.67246048
0.18432405 0.64958302 0.63384188
0.64447109 0.53797554 0.75828872
0.40307062 0.62165608 0.79117154
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
0.61467384 0.22503438 0.55851167
0.07749336 0.01321809 0.61888317
0.77085686 0.85731621 0.69495832
0.14966829 0.26952099 0.67452823
0.13353468 0.60991410 0.66559024
0.74464552 0.53943831 0.75808983
0.50049171 0.63035683 0.79883704
0.39606375 0.65904994 0.75244807
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.92196512 0.84772086 14.24021518
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34677206 3.36349069 12.56459066
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.27956578 5.75223600 14.49491342
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36779008 8.15454160 12.63483645
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92234712 1.20673337 14.46314853
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.16188375 3.45677433 12.56073330
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
8.00087650 6.39051916 15.22954572
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.19416561 8.35776543 12.76197988
9.41696483 3.77649404 15.24966940
5.26475066 2.09791439 15.19092777
5.59557335 4.97270472 16.28374283
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.91039871 1.80256434 12.90882083
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47492137 4.24744882 13.93492768
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91998632 3.96524620 12.02834536
2.58763380 0.69298749 8.34566869
1.44489878 0.68827991 14.90705481
0.11913981 1.41836402 7.87318064
8.72281962 2.26734297 15.43917965
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.75972914 6.70649160 13.24893381
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.64659066 9.19750511 13.84809040
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81473227 8.36236017 12.16770960
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01974260 5.24277888 15.92859419
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64303807 1.97479617 13.04004489
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.99963266 4.18628460 13.72682311
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86768175 4.25559478 12.05186605
7.37668040 0.95852859 8.42850966
6.49603543 0.96930805 15.25356472
4.93529930 1.82046514 7.91529682
3.80630221 1.45530688 15.49148640
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.21904870 7.01586684 13.71185048
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62157351 9.55081583 13.91976294
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74276210 8.83539020 12.16585038
7.54638465 6.06966901 8.42733008
6.59377126 5.58344878 15.13939062
5.05150353 6.64868245 7.82850569
4.19599413 5.74035991 15.87952796
5.49863032 3.34345675 16.18929414
5.24514597 2.57236455 13.60563383
8.07992875 7.57037497 16.36499447
1.19723178 3.56762864 15.75418894
1.79611253 6.32974481 14.84944474
6.27993253 5.24220581 17.76494548
3.92764910 6.05761577 18.53531366
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
5.98957859 2.19280701 13.08463268
0.75512010 0.12880130 14.49899686
7.51147592 8.35396349 16.28126113
1.45841571 2.62629877 15.80263152
1.30120465 5.94319816 15.59323515
7.25606423 5.25645951 17.76028595
4.87695138 6.14239867 18.71489855
3.85937192 6.42199351 17.62811260
--------------------------------------------------------------------------------------------------------
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) : 0.4237399E+04 (-0.2386700E+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 = 46191.65870172
-Hartree energ DENC = -76295.48183518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16391532
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00778101
eigenvalues EBANDS = -1931.99397363
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.39894362 eV
energy without entropy = 4237.40672463 energy(sigma->0) = 4237.40153729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4666274E+04 (-0.4569545E+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 = 46191.65870172
-Hartree energ DENC = -76295.48183518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16391532
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02091266
eigenvalues EBANDS = -6598.29657827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.87496735 eV
energy without entropy = -428.89588001 energy(sigma->0) = -428.88193824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140239E+03 (-0.5117868E+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 = 46191.65870172
-Hartree energ DENC = -76295.48183518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16391532
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01230364
eigenvalues EBANDS = -7112.31186457
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.89886266 eV
energy without entropy = -942.91116631 energy(sigma->0) = -942.90296388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231244E+02 (-0.1226625E+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 = 46191.65870172
-Hartree energ DENC = -76295.48183518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16391532
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01226113
eigenvalues EBANDS = -7124.62426464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.21130525 eV
energy without entropy = -955.22356638 energy(sigma->0) = -955.21539229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4054559E+00 (-0.4049215E+00)
number of electron 559.9999856 magnetization
augmentation part 51.8877158 magnetization
Broyden mixing:
rms(total) = 0.81246E+01 rms(broyden)= 0.81190E+01
rms(prec ) = 0.84361E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.65870172
-Hartree energ DENC = -76295.48183518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16391532
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01223522
eigenvalues EBANDS = -7125.02969459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.61676110 eV
energy without entropy = -955.62899633 energy(sigma->0) = -955.62083951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080461E+03 (-0.4704487E+02)
number of electron 559.9999884 magnetization
augmentation part 42.2480352 magnetization
Broyden mixing:
rms(total) = 0.37635E+01 rms(broyden)= 0.37612E+01
rms(prec ) = 0.37961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
1.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.65870172
-Hartree energ DENC = -77599.59291888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.07247584
PAW double counting = 45910.91835598 -45514.27970461
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5773.07633909
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.57066220 eV
energy without entropy = -847.58225804 energy(sigma->0) = -847.57452748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4573725E+00 (-0.1444358E+01)
number of electron 559.9999885 magnetization
augmentation part 41.5672183 magnetization
Broyden mixing:
rms(total) = 0.14606E+01 rms(broyden)= 0.14604E+01
rms(prec ) = 0.14886E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.2783 1.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.65870172
-Hartree energ DENC = -77808.15494106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.23011381
PAW double counting = 65581.71954169 -65184.75319015
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5575.54228250
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11328966 eV
energy without entropy = -847.12488549 energy(sigma->0) = -847.11715493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3327959E+00 (-0.9645250E-01)
number of electron 559.9999885 magnetization
augmentation part 41.7798228 magnetization
Broyden mixing:
rms(total) = 0.59388E+00 rms(broyden)= 0.59387E+00
rms(prec ) = 0.61117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
1.0861 1.0861 2.4996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.65870172
-Hartree energ DENC = -77905.24694293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.18015288
PAW double counting = 75595.04696429 -75198.13872306
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5482.00941349
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78049377 eV
energy without entropy = -846.79208961 energy(sigma->0) = -846.78435905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4861495E-01 (-0.4072208E-01)
number of electron 559.9999885 magnetization
augmentation part 41.7049203 magnetization
Broyden mixing:
rms(total) = 0.85369E-01 rms(broyden)= 0.85323E-01
rms(prec ) = 0.96098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
2.5209 1.0377 1.0377 1.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.65870172
-Hartree energ DENC = -78030.12878166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08921515
PAW double counting = 83439.95959948 -83043.62034718
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5362.41903316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73187883 eV
energy without entropy = -846.74347466 energy(sigma->0) = -846.73574410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5294190E-02 (-0.7355405E-02)
number of electron 559.9999885 magnetization
augmentation part 41.6613436 magnetization
Broyden mixing:
rms(total) = 0.59464E-01 rms(broyden)= 0.59434E-01
rms(prec ) = 0.67754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
2.5548 1.6570 1.0263 1.0263 0.6461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.65870172
-Hartree energ DENC = -78053.86434351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64676618
PAW double counting = 83011.10531501 -82614.72919414
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5339.28318511
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73717302 eV
energy without entropy = -846.74876885 energy(sigma->0) = -846.74103829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.7454891E-03 (-0.6662710E-03)
number of electron 559.9999885 magnetization
augmentation part 41.6752297 magnetization
Broyden mixing:
rms(total) = 0.34049E-01 rms(broyden)= 0.34045E-01
rms(prec ) = 0.42971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
2.5038 2.2279 1.0348 1.0348 1.0120 1.0120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.65870172
-Hartree energ DENC = -78064.67193930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74941243
PAW double counting = 82805.49011636 -82409.03296945
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.65851611
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73642753 eV
energy without entropy = -846.74802336 energy(sigma->0) = -846.74029281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4088209E-03 (-0.7125059E-03)
number of electron 559.9999885 magnetization
augmentation part 41.6753071 magnetization
Broyden mixing:
rms(total) = 0.11914E-01 rms(broyden)= 0.11901E-01
rms(prec ) = 0.21133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4979
2.9334 2.5229 1.1444 1.1444 0.9019 0.9193 0.9193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.65870172
-Hartree energ DENC = -78082.22811651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89384180
PAW double counting = 82481.83430943 -82085.31150827
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.31283134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73683635 eV
energy without entropy = -846.74843218 energy(sigma->0) = -846.74070163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2872683E-02 (-0.4414353E-03)
number of electron 559.9999885 magnetization
augmentation part 41.6807387 magnetization
Broyden mixing:
rms(total) = 0.13686E-01 rms(broyden)= 0.13680E-01
rms(prec ) = 0.17882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5028
3.1232 2.5435 1.1439 1.1439 1.1428 1.1428 0.8911 0.8911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.65870172
-Hartree energ DENC = -78095.33733169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96500561
PAW double counting = 82378.59713413 -81982.02360686
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5298.32837878
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73970903 eV
energy without entropy = -846.75130487 energy(sigma->0) = -846.74357431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3947915E-02 (-0.3105632E-03)
number of electron 559.9999885 magnetization
augmentation part 41.6803715 magnetization
Broyden mixing:
rms(total) = 0.96660E-02 rms(broyden)= 0.96572E-02
rms(prec ) = 0.12531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5867
3.4660 2.4541 2.1273 1.1344 1.1344 0.9113 1.0347 1.0090 1.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.65870172
-Hartree energ DENC = -78103.10916189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99237954
PAW double counting = 82426.20718041 -82029.63156939
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5290.58995415
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74365695 eV
energy without entropy = -846.75525278 energy(sigma->0) = -846.74752222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4592627E-02 (-0.1178182E-03)
number of electron 559.9999885 magnetization
augmentation part 41.6781826 magnetization
Broyden mixing:
rms(total) = 0.35707E-02 rms(broyden)= 0.35646E-02
rms(prec ) = 0.55280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7037
4.7686 2.7513 2.4880 1.0792 1.0792 1.0767 1.0767 0.9124 0.9124 0.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.65870172
-Hartree energ DENC = -78111.74005938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02921982
PAW double counting = 82523.17120292 -82126.60333225
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5281.99274923
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74824957 eV
energy without entropy = -846.75984541 energy(sigma->0) = -846.75211485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2281653E-02 (-0.4300778E-04)
number of electron 559.9999885 magnetization
augmentation part 41.6768662 magnetization
Broyden mixing:
rms(total) = 0.36886E-02 rms(broyden)= 0.36874E-02
rms(prec ) = 0.44107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7212
5.3338 2.8169 2.4806 1.0306 1.0306 1.2221 1.0399 1.0399 1.0996 0.8964
0.9430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.65870172
-Hartree energ DENC = -78116.29012889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03512795
PAW double counting = 82542.57353882 -82146.00974513
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.44679252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75053123 eV
energy without entropy = -846.76212706 energy(sigma->0) = -846.75439651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1180392E-02 (-0.2244168E-04)
number of electron 559.9999885 magnetization
augmentation part 41.6769659 magnetization
Broyden mixing:
rms(total) = 0.25365E-02 rms(broyden)= 0.25346E-02
rms(prec ) = 0.30134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7231
5.6617 2.8140 2.4506 1.3919 1.2627 1.2627 1.0017 1.0017 1.0530 1.0530
0.8623 0.8623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.65870172
-Hartree energ DENC = -78117.62986635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03037691
PAW double counting = 82527.72924748 -82131.16649423
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.10244396
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75171162 eV
energy without entropy = -846.76330746 energy(sigma->0) = -846.75557690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.7243376E-03 (-0.2978570E-05)
number of electron 559.9999885 magnetization
augmentation part 41.6772370 magnetization
Broyden mixing:
rms(total) = 0.13941E-02 rms(broyden)= 0.13938E-02
rms(prec ) = 0.17687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8683
6.8453 3.1934 2.5612 2.4736 0.9743 0.9743 1.1884 1.1884 1.0449 1.0449
0.8918 0.9533 0.9533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.65870172
-Hartree energ DENC = -78118.32386639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02692864
PAW double counting = 82515.75488424 -82119.19257419
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.40527681
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75243596 eV
energy without entropy = -846.76403179 energy(sigma->0) = -846.75630123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5693088E-03 (-0.4114815E-05)
number of electron 559.9999885 magnetization
augmentation part 41.6775704 magnetization
Broyden mixing:
rms(total) = 0.70966E-03 rms(broyden)= 0.70890E-03
rms(prec ) = 0.86207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8633
7.1539 3.4622 2.6128 2.4885 0.9938 0.9938 1.2184 1.2184 1.0182 1.0182
0.8682 0.8682 1.0861 1.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.65870172
-Hartree energ DENC = -78119.07400298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02480129
PAW double counting = 82510.24436926 -82113.68290961
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.65273177
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75300526 eV
energy without entropy = -846.76460110 energy(sigma->0) = -846.75687054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.1056329E-03 (-0.3133177E-05)
number of electron 559.9999885 magnetization
augmentation part 41.6772796 magnetization
Broyden mixing:
rms(total) = 0.69353E-03 rms(broyden)= 0.69246E-03
rms(prec ) = 0.76817E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8273
7.4022 3.6252 2.8031 2.4802 1.2724 1.2724 0.9869 0.9869 1.2041 0.9268
0.9268 1.0313 0.9956 0.8419 0.6535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.65870172
-Hartree energ DENC = -78119.22172318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02729514
PAW double counting = 82511.61607047 -82115.05467994
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.50754194
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75311090 eV
energy without entropy = -846.76470673 energy(sigma->0) = -846.75697618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4098740E-04 (-0.3344061E-06)
number of electron 559.9999885 magnetization
augmentation part 41.6774123 magnetization
Broyden mixing:
rms(total) = 0.61322E-03 rms(broyden)= 0.61318E-03
rms(prec ) = 0.65896E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8410
7.4914 3.8340 2.8278 2.4593 1.8247 0.9747 0.9747 1.2071 1.2071 0.9605
0.9605 1.0597 1.0597 0.8657 0.8745 0.8745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.65870172
-Hartree energ DENC = -78119.27063757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02733829
PAW double counting = 82511.13432317 -82114.57179468
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.45984965
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75315188 eV
energy without entropy = -846.76474772 energy(sigma->0) = -846.75701716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2127624E-04 (-0.2336214E-06)
number of electron 559.9999885 magnetization
augmentation part 41.6774675 magnetization
Broyden mixing:
rms(total) = 0.27404E-03 rms(broyden)= 0.27392E-03
rms(prec ) = 0.30449E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9043
7.8030 4.7124 2.9358 2.5043 2.2556 0.9913 0.9913 1.2246 1.2246 1.0384
1.0384 1.0205 1.0205 0.8483 0.8483 0.9577 0.9577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.65870172
-Hartree energ DENC = -78119.30522589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02779192
PAW double counting = 82513.54886576 -82116.98565628
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.42641723
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75317316 eV
energy without entropy = -846.76476900 energy(sigma->0) = -846.75703844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7147697E-05 (-0.1642252E-06)
number of electron 559.9999885 magnetization
augmentation part 41.6774675 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46191.65870172
-Hartree energ DENC = -78119.35175073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02844387
PAW double counting = 82514.01102624 -82117.44763616
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.38073207
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75318031 eV
energy without entropy = -846.76477615 energy(sigma->0) = -846.75704559
--------------------------------------------------------------------------------------------------------
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 -90.3126 2 -90.2965 3 -90.2414 4 -89.9498 5 -90.0520
6 -90.2163 7 -90.4169 8 -90.1701 9 -90.2350 10 -90.2075
11 -89.9252 12 -90.4443 13 -90.2048 14 -90.3350 15 -90.4507
16 -90.2786 17 -91.2035 18 -89.9636 19 -90.3869 20 -90.1879
21 -90.4782 22 -90.2334 23 -90.1655 24 -90.6592 25 -89.9458
26 -90.5824 27 -90.1831 28 -91.2095 29 -90.7846 30 -90.6605
31 -90.5731 32 -75.4413 33 -76.3440 34 -76.1474 35 -76.0232
36 -76.4512 37 -76.1121 38 -76.1380 39 -75.9260 40 -76.0567
41 -76.2244 42 -76.0653 43 -75.7116 44 -76.1935 45 -76.3323
46 -76.1974 47 -76.7876 48 -75.4658 49 -75.9732 50 -76.0976
51 -76.1747 52 -76.4234 53 -76.1802 54 -76.1558 55 -76.2135
56 -76.0463 57 -76.3280 58 -76.0472 59 -76.3462 60 -76.1112
61 -76.0635 62 -76.5246 63 -75.4713 64 -76.5078 65 -76.1301
66 -76.9447 67 -76.5037 68 -76.4207 69 -76.1116 70 -76.6225
71 -76.0678 72 -76.3612 73 -76.0518 74 -76.5329 75 -76.2692
76 -76.7816 77 -76.2853 78 -76.3808 79 -75.4911 80 -76.0976
81 -76.0840 82 -76.5135 83 -76.4898 84 -76.2367 85 -76.1568
86 -76.9650 87 -76.0454 88 -76.5344 89 -76.0361 90 -76.4854
91 -76.1714 92 -76.2196 93 -76.1816 94 -76.3248 95 -76.5618
96 -76.5603 97 -76.3608 98 -76.3734 99 -76.0134 100 -76.2970
101 -74.7779 102 -38.9281 103 -40.6598 104 -38.9623 105 -40.6205
106 -38.9420 107 -40.7076 108 -38.9672 109 -40.6927 110 -40.4646
111 -40.3364 112 -40.6224 113 -40.2683 114 -40.0936 115 -40.4848
116 -38.8306 117 -38.7897
E-fermi : -1.2970 XC(G=0): -6.1376 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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254 -3.2006 2.00000
255 -3.1795 2.00000
256 -3.1391 2.00000
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259 -3.0846 2.00000
260 -3.0768 2.00000
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264 -3.0043 2.00000
265 -2.9800 2.00000
266 -2.9633 2.00000
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270 -2.8362 2.00000
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275 -2.6499 2.00000
276 -2.5598 2.00000
277 -2.4996 2.00000
278 -2.4685 2.00000
279 -2.4241 2.00000
280 -1.4652 1.99963
281 2.5345 -0.00000
282 3.1339 -0.00000
283 3.6343 -0.00000
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286 4.4615 0.00000
287 4.4944 0.00000
288 4.5336 0.00000
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290 4.8508 0.00000
291 4.8865 0.00000
292 5.0876 0.00000
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294 5.1902 0.00000
295 5.2369 0.00000
296 5.2940 0.00000
297 5.3664 0.00000
298 5.3906 0.00000
299 5.4632 0.00000
300 5.5103 0.00000
301 5.6202 0.00000
302 5.6594 0.00000
303 5.6634 0.00000
304 5.7591 0.00000
305 5.8576 0.00000
306 5.8914 0.00000
307 5.9923 0.00000
308 6.0098 0.00000
309 6.0830 0.00000
310 6.0934 0.00000
311 6.2106 0.00000
312 6.2221 0.00000
313 6.2369 0.00000
314 6.2690 0.00000
315 6.3314 0.00000
316 6.3436 0.00000
317 6.3685 0.00000
318 6.4167 0.00000
319 6.4314 0.00000
320 6.4936 0.00000
321 6.5409 0.00000
322 6.5732 0.00000
323 6.5976 0.00000
324 6.6356 0.00000
325 6.6397 0.00000
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333 6.8766 0.00000
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335 6.9100 0.00000
336 6.9391 0.00000
337 6.9944 0.00000
338 7.0287 0.00000
339 7.0607 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
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.807 37.413 -0.003 -0.000 -0.002 -0.006 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.196 -0.115 5.979 0.060 -0.120 -1.968 -0.015 0.046
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 57843.54327 57637.70915-69289.78234 -9.83553 397.12397 -198.89847
Hartree 67763.43988 67340.65631-56984.64419 28.51017 445.03928 -135.30041
E(xc) -2610.98915 -2609.70518 -2611.20093 0.79877 -0.24670 -0.52381
Local ************************118365.01658 1.85646 -868.22920 300.40491
n-local -800.25675 -794.38830 -781.96814 -10.49276 -4.30852 1.70244
augment 334.97278 331.94522 330.16094 -0.12019 2.10765 1.92628
Kinetic 10527.21436 10477.58563 10448.44448 -2.93397 31.20105 27.58796
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.6988892 -23.9304640 -40.3764126 7.7829394 2.6875442 -3.1010959
in kB -12.0272353 -17.2357165 -29.0807735 5.6055970 1.9356813 -2.2335384
external PRESSURE = -19.4479084 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
-----------------------------------------------------------------------------------------------
0.496E+01 0.113E+02 0.738E+02 -.446E+01 -.104E+02 -.738E+02 -.472E+00 -.782E+00 -.149E-01 -.462E-04 -.896E-04 -.176E-03
0.234E+01 0.783E+01 0.232E+03 -.249E+01 -.763E+01 -.231E+03 0.800E-01 -.260E+00 -.308E+00 -.746E-05 -.655E-04 0.215E-03
0.444E+02 0.565E+02 -.456E+03 -.442E+02 -.577E+02 0.456E+03 -.183E+00 0.122E+01 0.186E+00 0.116E-04 -.140E-03 0.355E-03
0.241E+01 -.909E+01 0.508E+03 -.273E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.146E+01 0.365E-04 0.123E-04 0.164E-03
0.182E+02 -.115E+01 -.762E+02 -.154E+02 0.238E+01 0.769E+02 -.296E+01 -.729E+00 -.129E+01 -.130E-03 -.659E-04 -.348E-03
0.816E+01 0.290E+00 0.375E+03 -.798E+01 -.107E+00 -.376E+03 -.195E+00 -.162E+00 0.289E+00 -.426E-04 -.478E-04 0.426E-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 0.172E-04 0.618E-04 -.174E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 -.774E-05 -.692E-04 -.142E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.160E-04 -.340E-04 -.757E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.244E-04 -.283E-04 0.119E-04
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.160E-04 0.692E-04 -.105E-03
-.341E+02 0.385E+02 -.278E+02 0.399E+02 -.414E+02 0.235E+02 -.579E+01 0.291E+01 0.429E+01 0.263E-04 -.446E-04 0.663E-05
0.449E+02 0.547E+02 -.975E+02 -.508E+02 -.594E+02 0.943E+02 0.585E+01 0.465E+01 0.320E+01 -.338E-04 -.649E-04 0.360E-04
0.453E+02 -.778E+02 -.146E+03 -.500E+02 0.846E+02 0.146E+03 0.477E+01 -.678E+01 0.454E+00 -.522E-04 -.752E-04 0.994E-04
-.240E+02 0.758E+02 -.163E+03 0.264E+02 -.836E+02 0.164E+03 -.236E+01 0.782E+01 -.523E+00 0.105E-06 0.137E-04 0.259E-03
0.341E+02 0.232E+01 -.198E+03 -.385E+02 -.545E+01 0.205E+03 0.438E+01 0.314E+01 -.630E+01 -.227E-04 -.699E-05 0.326E-03
-.916E+02 -.116E+01 -.154E+03 0.997E+02 0.140E+01 0.155E+03 -.816E+01 -.160E+00 -.269E+00 -.255E-05 0.151E-05 0.153E-03
-.630E+02 -.265E+02 -.141E+03 0.714E+02 0.270E+02 0.143E+03 -.822E+01 -.591E+00 -.174E+01 -.165E-03 -.618E-05 0.965E-04
0.290E+02 -.570E+02 -.727E+02 -.301E+02 0.599E+02 0.656E+02 0.828E+00 -.294E+01 0.747E+01 -.827E-04 0.704E-05 0.285E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.594E+02 0.969E+02 -.284E-12 0.320E-12 0.270E-11 0.138E+03 0.595E+02 -.968E+02 -.879E-04 -.126E-03 0.270E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.031246 0.118312 0.052621
3.62532 1.19678 7.19420 -0.073811 -0.050995 -0.078527
2.92197 0.84772 14.24022 0.000556 0.028170 0.015493
0.96230 3.86229 3.50492 -0.005461 -0.034404 -0.024201
0.89405 3.71081 10.83523 -0.087273 0.500844 -0.619985
3.40850 3.60253 5.35461 -0.014511 0.020656 -0.081679
3.34677 3.36349 12.56459 0.033159 -0.008114 -0.089242
1.23929 6.13935 8.94711 -0.103458 -0.190758 0.228995
3.68274 6.07182 7.18273 -0.028434 -0.002086 0.040568
3.27957 5.75224 14.49491 0.037298 -0.006559 0.010878
1.08982 8.71998 3.43246 -0.000932 -0.011895 -0.038708
0.84398 8.52481 10.85858 0.466881 -0.342844 -0.009603
3.48793 8.48349 5.35145 -0.014570 -0.034280 -0.086808
3.36779 8.15454 12.63484 -0.021589 0.014971 -0.033765
6.07189 1.67656 9.05853 0.022562 -0.035428 -0.216098
8.45604 0.95268 7.21879 0.069859 -0.031652 -0.112867
7.92235 1.20673 14.46315 -0.056064 -0.011234 -0.022898
5.79779 3.58460 3.47826 0.035315 -0.017421 -0.016548
5.83046 4.12716 10.79817 -0.245722 0.860910 -0.161868
8.23616 3.37556 5.37470 0.018559 0.061158 -0.086358
8.16188 3.45677 12.56073 -0.002442 -0.008718 -0.033725
6.14379 6.60354 9.02142 -0.061294 -0.088911 0.112797
8.51838 5.88055 7.14556 0.061856 0.022947 0.027651
8.00088 6.39052 15.22955 0.132354 0.014856 -0.094524
5.86898 8.46188 3.45629 0.038179 -0.002169 0.003237
5.73321 9.00119 10.85066 0.394407 -0.673229 0.604642
8.33456 8.27454 5.30321 0.004680 0.001690 -0.110534
8.19417 8.35777 12.76198 -0.020831 -0.074862 -0.007533
9.41696 3.77649 15.24967 0.006582 0.067920 0.019469
5.26475 2.09791 15.19093 0.021370 -0.077791 -0.043934
5.59557 4.97270 16.28374 0.140707 -0.007258 -0.132851
0.68013 0.15666 2.41968 -0.010228 -0.017011 0.017327
0.77674 0.28839 10.27115 -0.084520 -0.047897 0.045804
2.92021 2.35439 6.28671 0.005317 0.004937 0.037178
2.91040 1.80256 12.90882 -0.010216 0.050865 0.027398
1.48725 2.62644 2.51923 0.005899 0.038253 0.010578
1.50449 2.70336 9.72062 -0.033713 -0.183638 -0.092534
4.05737 4.77897 6.27447 0.024171 -0.073972 -0.009770
3.47492 4.24745 13.93493 0.074857 -0.051995 0.065034
4.51547 3.01862 4.31122 0.030653 -0.022528 0.011174
4.35234 3.66185 11.25916 -0.485498 -0.675769 1.206852
2.15280 4.25210 4.55288 -0.038544 0.019758 0.018972
1.91999 3.96525 12.02835 0.019397 0.018760 0.015854
2.58763 0.69299 8.34567 0.018886 -0.006832 -0.010755
1.44490 0.68828 14.90705 -0.020743 0.004121 0.014548
0.11914 1.41836 7.87318 -0.030937 0.019832 -0.013661
8.72282 2.26734 15.43918 0.001614 -0.025530 0.033246
0.47749 5.07869 2.56876 -0.005332 -0.015047 0.024633
0.67346 5.14452 10.10211 -0.277635 0.158311 -0.458066
2.98699 7.24018 6.28258 -0.013223 0.050480 -0.009719
3.75973 6.70649 13.24893 0.008466 -0.030350 0.025409
1.59822 7.43957 2.49717 0.003543 0.001037 0.019543
1.38621 7.59228 9.65365 -0.057564 0.124943 -0.038152
4.09230 9.67716 6.28416 0.020232 -0.025041 0.024583
3.64659 9.19751 13.84809 0.009659 0.002481 0.026172
4.62673 7.89546 4.34654 0.013676 0.004241 0.029496
4.26854 8.48829 11.32903 0.230250 -0.012503 -0.125074
2.25809 9.11915 4.50065 -0.017848 0.026501 0.030228
1.81473 8.36236 12.16771 -0.015603 0.029532 -0.012468
2.68258 5.63446 8.39551 0.065459 0.019654 -0.071607
0.26254 6.26723 7.65904 -0.016550 0.058750 -0.083751
9.01974 5.24278 15.92859 -0.060303 0.020633 0.017437
5.41966 9.63397 2.44706 0.011148 -0.015211 0.010283
5.59094 0.79048 10.34187 0.077798 -0.061531 0.258603
7.94797 1.90773 6.00750 -0.025427 0.022026 0.042858
7.64304 1.97480 13.04004 0.006781 0.040134 0.019922
6.32127 2.31611 2.53522 -0.016717 0.021978 0.008651
6.40232 3.17232 9.60885 0.085823 -0.058540 0.196378
8.54868 4.34355 6.64167 -0.013700 -0.090490 -0.034779
8.99963 4.18628 13.72682 0.014475 0.000323 -0.050120
9.48451 3.21744 4.35364 0.050859 -0.033676 0.001146
9.20524 3.18990 11.41077 1.059532 -0.319645 -1.702965
6.96219 3.95791 4.55639 -0.041069 0.012291 0.014661
6.86768 4.25559 12.05187 -0.006215 -0.007509 -0.013168
7.37668 0.95853 8.42851 -0.089715 0.025229 0.084080
6.49604 0.96931 15.25356 -0.056911 0.036640 -0.053006
4.93530 1.82047 7.91530 0.075499 0.014311 0.089899
3.80630 1.45531 15.49149 0.011013 0.022324 -0.047869
5.38295 4.77343 2.47535 -0.004790 -0.003150 -0.006278
5.71103 5.65066 10.26152 -0.200041 0.066922 -0.345418
8.03299 6.78748 5.88898 -0.033137 0.041287 0.001668
8.21905 7.01587 13.71185 0.046662 0.039458 -0.049710
6.36138 7.17899 2.51733 0.011807 0.019819 0.012195
6.30128 8.10329 9.62575 -0.006477 0.131367 -0.043066
8.65088 9.21306 6.59520 0.010935 -0.022504 0.021954
8.62157 9.55082 13.91976 0.081945 0.005627 -0.021938
9.58184 8.14126 4.28272 0.061038 -0.025981 0.015813
9.10970 8.08260 11.38462 -0.671395 0.533740 1.623270
7.06457 8.87128 4.48811 -0.055772 0.041623 -0.001852
6.74276 8.83539 12.16585 0.003784 0.005964 -0.007826
7.54638 6.06967 8.42733 -0.024762 -0.006872 -0.003711
6.59377 5.58345 15.13939 0.025439 -0.075874 -0.243593
5.05150 6.64868 7.82851 0.009000 0.023531 -0.044435
4.19599 5.74036 15.87953 -0.009724 0.038074 0.064610
5.49863 3.34346 16.18929 0.076554 -0.011786 -0.084085
5.24515 2.57236 13.60563 0.009145 -0.082584 0.019979
8.07993 7.57037 16.36499 -0.071473 -0.079935 -0.016456
1.19723 3.56763 15.75419 0.048165 -0.015611 0.005104
1.79611 6.32974 14.84944 0.065060 -0.038218 0.044568
6.27993 5.24221 17.76495 -0.094639 0.180097 -0.178278
3.92765 6.05762 18.53531 -0.535497 0.367543 0.104277
0.98784 1.10046 2.51593 0.003665 -0.014236 -0.013503
1.92887 2.91052 1.70251 0.007814 -0.014606 -0.006143
0.91756 5.97300 2.56970 0.010018 0.008379 -0.011522
2.02938 7.68826 1.66312 0.000579 -0.016845 0.005251
5.75480 0.82636 2.53414 0.004028 -0.012683 -0.027940
6.69750 2.58163 1.68004 0.000239 -0.010530 0.001565
5.75744 5.69562 2.54052 0.013235 0.015237 -0.011571
6.75099 7.43171 1.66419 0.004901 -0.020682 0.005112
5.98958 2.19281 13.08463 -0.022279 0.023632 -0.046017
0.75512 0.12880 14.49900 0.004747 -0.011424 -0.012175
7.51148 8.35396 16.28126 0.012865 -0.041622 -0.043287
1.45842 2.62630 15.80263 0.064089 -0.045848 0.015727
1.30120 5.94320 15.59324 0.046535 0.006757 0.117010
7.25606 5.25646 17.76029 -0.082267 0.081374 0.004715
4.87695 6.14240 18.71490 0.220772 -0.094590 0.256652
3.85937 6.42199 17.62811 -0.306741 -0.060311 0.284754
-----------------------------------------------------------------------------------
total drift: 0.028000 0.074310 0.050213
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.7531803085 eV
energy without entropy= -846.7647761462 energy(sigma->0) = -846.75704559
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.531 2.154
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 0.967 0.492 2.080
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.623 0.985 0.515 2.123
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
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 0.945 0.469 2.033
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.438 1.938
29 0.625 0.961 0.478 2.065
30 0.628 0.976 0.493 2.097
31 0.621 0.958 0.481 2.060
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 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
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 2.973 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.962 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 2.988 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 2.953 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 2.988 0.007 4.234
93 1.231 3.007 0.005 4.242
94 1.236 2.974 0.006 4.216
95 1.233 2.994 0.005 4.233
96 1.245 2.983 0.010 4.238
97 1.243 2.955 0.011 4.208
98 1.246 2.960 0.011 4.217
99 1.243 2.963 0.010 4.216
100 1.243 2.955 0.011 4.209
101 1.252 2.940 0.016 4.207
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 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.155
114 0.150 0.006 0.000 0.157
115 0.150 0.006 0.000 0.157
116 0.157 0.006 0.000 0.163
117 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 108.13 239.32 16.12 363.57
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): 1081.590
User time (sec): 912.901
System time (sec): 168.690
Elapsed time (sec): 1082.004
Maximum memory used (kb): 941856.
Average memory used (kb): N/A
Minor page faults: 302192
Major page faults: 0
Voluntary context switches: 23251