iterations/neb0_image04_iter84_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 2025.07.02 05:02:29
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 0.299 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 1.60 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.345 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 0.338 0.590 0.618- 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 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.837 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 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 0.822 0.655 0.649- 92 1.63 97 1.64 82 1.65 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 1.67 86 1.72
29 0.967 0.388 0.651- 98 1.62 70 1.64 62 1.67 47 1.68
30 0.540 0.216 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.576 0.513 0.694- 92 1.64 95 1.64 100 1.65 94 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 0.298 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 0.435 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 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.148 0.070 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 1.68
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 0.385 0.688 0.565- 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 1.63
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.859 0.519- 14 1.63 12 1.63
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.925 0.538 0.680- 29 1.67 24 1.69
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.204 0.557- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.924 0.430 0.586- 21 1.61 29 1.64
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 0.666 0.100 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.390 0.151 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 0.845 0.720 0.585- 28 1.64 24 1.65
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.885 0.981 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 1.67
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 0.678 0.572 0.644- 24 1.63 31 1.64
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.432 0.592 0.678- 31 1.65 10 1.66
95 0.566 0.345 0.691- 30 1.62 31 1.64
96 0.537 0.262 0.580- 110 0.98 30 1.65
97 0.828 0.775 0.698- 112 0.97 24 1.64
98 0.124 0.366 0.673- 113 0.98 29 1.62
99 0.186 0.649 0.635- 114 0.97 10 1.63
100 0.646 0.547 0.756- 115 0.97 31 1.65
101 0.400 0.615 0.793- 117 0.97 116 0.97
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 0.614 0.225 0.558- 96 0.98
111 0.077 0.013 0.619- 45 0.98
112 0.772 0.857 0.694- 97 0.97
113 0.151 0.270 0.675- 98 0.98
114 0.138 0.610 0.667- 99 0.97
115 0.746 0.542 0.756- 100 0.97
116 0.497 0.632 0.800- 101 0.97
117 0.380 0.660 0.757- 101 0.97
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
0.299306410 0.087386790 0.607624410
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343677530 0.345275170 0.536307060
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.337809680 0.590099370 0.618496710
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345040380 0.836996800 0.539263880
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812666700 0.124122580 0.617416070
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837682050 0.355263050 0.536119560
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.822062580 0.655268570 0.649300560
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840872200 0.857704950 0.544541510
0.966822090 0.387783020 0.651005890
0.539950800 0.216258360 0.648328760
0.576107320 0.512672790 0.694047940
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.297523790 0.185440210 0.550903520
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357334520 0.434818660 0.595274780
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.197162550 0.407290430 0.513435930
0.265553040 0.071117070 0.356231120
0.147909840 0.070186600 0.636242960
0.012226590 0.145558030 0.336063180
0.895049170 0.232844640 0.659271070
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.384951030 0.687719550 0.564893400
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.373650830 0.943661030 0.591273540
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185754540 0.858683210 0.519375130
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924956400 0.537783980 0.680291880
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784005410 0.203913700 0.556976420
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.924478980 0.430092640 0.585801270
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704662360 0.436814380 0.514349160
0.757023620 0.098367930 0.359767150
0.665802810 0.100046430 0.650850290
0.506479600 0.186823210 0.337860890
0.389861430 0.151164800 0.660835900
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.844760570 0.720289140 0.584929220
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.885376910 0.980598430 0.594058910
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691911670 0.906591530 0.519274060
0.774439330 0.622893030 0.359716800
0.677964050 0.571512610 0.644007810
0.518404930 0.682313640 0.334156250
0.431909880 0.591911060 0.677584110
0.566282670 0.344838670 0.690546250
0.536778810 0.262083690 0.580382860
0.827962420 0.775077680 0.698449800
0.123549420 0.366097980 0.672509240
0.185679830 0.648798340 0.634636850
0.646107030 0.547337340 0.756382410
0.399963520 0.615429640 0.792693310
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
0.613797790 0.225272620 0.558044930
0.076967760 0.013017030 0.618792520
0.772064440 0.856924390 0.694436180
0.151053430 0.269559100 0.674541750
0.138162780 0.609827020 0.667243960
0.745774620 0.541595220 0.756279110
0.496843620 0.631623190 0.800284890
0.380177410 0.660072230 0.756581680
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
0.29930641 0.08738679 0.60762441
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34367753 0.34527517 0.53630706
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33780968 0.59009937 0.61849671
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34504038 0.83699680 0.53926388
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81266670 0.12412258 0.61741607
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83768205 0.35526305 0.53611956
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82206258 0.65526857 0.64930056
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84087220 0.85770495 0.54454151
0.96682209 0.38778302 0.65100589
0.53995080 0.21625836 0.64832876
0.57610732 0.51267279 0.69404794
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.29752379 0.18544021 0.55090352
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35733452 0.43481866 0.59527478
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19716255 0.40729043 0.51343593
0.26555304 0.07111707 0.35623112
0.14790984 0.07018660 0.63624296
0.01222659 0.14555803 0.33606318
0.89504917 0.23284464 0.65927107
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38495103 0.68771955 0.56489340
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37365083 0.94366103 0.59127354
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18575454 0.85868321 0.51937513
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92495640 0.53778398 0.68029188
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78400541 0.20391370 0.55697642
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92447898 0.43009264 0.58580127
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70466236 0.43681438 0.51434916
0.75702362 0.09836793 0.35976715
0.66580281 0.10004643 0.65085029
0.50647960 0.18682321 0.33786089
0.38986143 0.15116480 0.66083590
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84476057 0.72028914 0.58492922
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88537691 0.98059843 0.59405891
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69191167 0.90659153 0.51927406
0.77443933 0.62289303 0.35971680
0.67796405 0.57151261 0.64400781
0.51840493 0.68231364 0.33415625
0.43190988 0.59191106 0.67758411
0.56628267 0.34483867 0.69054625
0.53677881 0.26208369 0.58038286
0.82796242 0.77507768 0.69844980
0.12354942 0.36609798 0.67250924
0.18567983 0.64879834 0.63463685
0.64610703 0.54733734 0.75638241
0.39996352 0.61542964 0.79269331
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
0.61379779 0.22527262 0.55804493
0.07696776 0.01301703 0.61879252
0.77206444 0.85692439 0.69443618
0.15105343 0.26955910 0.67454175
0.13816278 0.60982702 0.66724396
0.74577462 0.54159522 0.75627911
0.49684362 0.63162319 0.80028489
0.38017741 0.66007223 0.75658168
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.91653744 0.85152485 14.23523024
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34890383 3.36447174 12.56443018
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.29172562 5.75011709 14.48994300
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36218388 8.15596466 12.63370162
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91888438 1.20949014 14.46462611
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.16264195 3.46179684 12.56003749
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
8.01044084 6.38514663 15.21160574
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.19372780 8.35775150 12.75734424
9.42102383 3.77868184 15.25155767
5.26145338 2.10729066 15.18883872
5.61377408 4.99564772 16.25993304
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.89916702 1.80698875 12.90639138
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48198191 4.23701217 13.94590706
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.92121498 3.96876828 12.02861267
2.58763380 0.69298749 8.34566869
1.44128081 0.68392069 14.90569647
0.11913981 1.41836402 7.87318064
8.72164553 2.26891268 15.44519166
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.75108602 6.70135937 13.23414181
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.64097326 9.19533505 13.85216729
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81005168 8.36728398 12.16775435
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01307115 5.24033919 15.93766047
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.63959960 1.98700035 13.04866534
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
9.00841901 4.19096031 13.72396470
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86645553 4.25645910 12.05000753
7.37668040 0.95852859 8.42850966
6.48779564 0.97488443 15.24791232
4.93529930 1.82046514 7.91529682
3.79893453 1.47299818 15.48185200
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.23161732 7.01872787 13.70353459
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62739593 9.55526489 13.91742204
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74220872 8.83411798 12.16538651
7.54638465 6.06966901 8.42733008
6.60629865 5.56900176 15.08760889
5.05150353 6.64868245 7.82850569
4.20866808 5.76777078 15.87422370
5.51803955 3.36021835 16.17789657
5.23054449 2.55382734 13.59702392
8.06793077 7.55260494 16.36305841
1.20390508 3.56737587 15.75533127
1.80932368 6.32209864 14.86806904
6.29587365 5.33343019 17.72028506
3.89737253 5.99694335 18.57096520
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
5.98104208 2.19512850 13.07369805
0.74999848 0.12684211 14.49687314
7.52324296 8.35014547 16.26902861
1.47191296 2.62667013 15.80294827
1.34630234 5.94234963 15.63197798
7.26706655 5.27747713 17.71786498
4.84140322 6.15473848 18.74881831
3.70457034 6.43195503 17.72495349
--------------------------------------------------------------------------------------------------------
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 1353 (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) : 0.4236751E+04 (-0.2386631E+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 = 46265.79009070
-Hartree energ DENC = -76370.38187856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09086216
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01183622
eigenvalues EBANDS = -1931.79649236
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.75066213 eV
energy without entropy = 4236.76249835 energy(sigma->0) = 4236.75460754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) :-0.4663696E+04 (-0.4566101E+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 = 46265.79009070
-Hartree energ DENC = -76370.38187856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09086216
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01983297
eigenvalues EBANDS = -6595.52431934
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.94549566 eV
energy without entropy = -426.96532863 energy(sigma->0) = -426.95210665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5159316E+03 (-0.5136692E+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 = 46265.79009070
-Hartree energ DENC = -76370.38187856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09086216
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01243955
eigenvalues EBANDS = -7111.44857287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.87714262 eV
energy without entropy = -942.88958217 energy(sigma->0) = -942.88128914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1241132E+02 (-0.1236406E+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 = 46265.79009070
-Hartree energ DENC = -76370.38187856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09086216
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01240299
eigenvalues EBANDS = -7123.85985510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.28846140 eV
energy without entropy = -955.30086439 energy(sigma->0) = -955.29259573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4085872E+00 (-0.4080258E+00)
number of electron 559.9999624 magnetization
augmentation part 51.8877349 magnetization
Broyden mixing:
rms(total) = 0.81222E+01 rms(broyden)= 0.81165E+01
rms(prec ) = 0.84338E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46265.79009070
-Hartree energ DENC = -76370.38187856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09086216
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01237314
eigenvalues EBANDS = -7124.26841241
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.69704857 eV
energy without entropy = -955.70942171 energy(sigma->0) = -955.70117295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080329E+03 (-0.4705884E+02)
number of electron 559.9999685 magnetization
augmentation part 42.2481878 magnetization
Broyden mixing:
rms(total) = 0.37620E+01 rms(broyden)= 0.37597E+01
rms(prec ) = 0.37947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46265.79009070
-Hartree energ DENC = -77675.18189521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.99781718
PAW double counting = 45897.26095902 -45500.62008405
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5771.63977932
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.66412483 eV
energy without entropy = -847.67572069 energy(sigma->0) = -847.66799012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4567104E+00 (-0.1443389E+01)
number of electron 559.9999687 magnetization
augmentation part 41.5661915 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= 1.2784
1.2784 1.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46265.79009070
-Hartree energ DENC = -77884.27931236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.15134769
PAW double counting = 65545.40742677 -65148.44006018
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5573.56567386
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20741442 eV
energy without entropy = -847.21901025 energy(sigma->0) = -847.21127970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3332417E+00 (-0.9633384E-01)
number of electron 559.9999686 magnetization
augmentation part 41.7803051 magnetization
Broyden mixing:
rms(total) = 0.59341E+00 rms(broyden)= 0.59339E+00
rms(prec ) = 0.61074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
1.0864 1.0864 2.4999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46265.79009070
-Hartree energ DENC = -77981.96880869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.10118372
PAW double counting = 75554.71345018 -75157.79900001
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.43985542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87417269 eV
energy without entropy = -846.88576853 energy(sigma->0) = -846.87803797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4918345E-01 (-0.4089275E-01)
number of electron 559.9999686 magnetization
augmentation part 41.7049329 magnetization
Broyden mixing:
rms(total) = 0.85324E-01 rms(broyden)= 0.85278E-01
rms(prec ) = 0.96134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
2.5210 1.0377 1.0377 1.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46265.79009070
-Hartree energ DENC = -78107.68290597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01672279
PAW double counting = 83385.64588432 -82989.30521219
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5359.01833571
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82498924 eV
energy without entropy = -846.83658508 energy(sigma->0) = -846.82885452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4863369E-02 (-0.7187328E-02)
number of electron 559.9999687 magnetization
augmentation part 41.6619281 magnetization
Broyden mixing:
rms(total) = 0.59134E-01 rms(broyden)= 0.59104E-01
rms(prec ) = 0.67546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
2.5548 1.6577 1.0264 1.0264 0.6500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46265.79009070
-Hartree energ DENC = -78131.71935675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57309366
PAW double counting = 82955.46401139 -82559.08679746
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5335.57966099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82985261 eV
energy without entropy = -846.84144845 energy(sigma->0) = -846.83371789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1032583E-02 (-0.6486604E-03)
number of electron 559.9999687 magnetization
augmentation part 41.6755542 magnetization
Broyden mixing:
rms(total) = 0.33707E-01 rms(broyden)= 0.33703E-01
rms(prec ) = 0.42781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
2.4990 2.2523 1.0329 1.0329 1.0162 1.0162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46265.79009070
-Hartree energ DENC = -78142.82219784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67815589
PAW double counting = 82749.12427965 -82352.66624820
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5324.66166707
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82882003 eV
energy without entropy = -846.84041587 energy(sigma->0) = -846.83268531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1076445E-03 (-0.7259703E-03)
number of electron 559.9999687 magnetization
augmentation part 41.6758891 magnetization
Broyden mixing:
rms(total) = 0.11846E-01 rms(broyden)= 0.11833E-01
rms(prec ) = 0.21115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4975
2.9267 2.5222 1.1446 1.1446 0.9010 0.9217 0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46265.79009070
-Hartree energ DENC = -78160.95187735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82433398
PAW double counting = 82421.42622750 -82024.90115893
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5306.74531041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82892768 eV
energy without entropy = -846.84052351 energy(sigma->0) = -846.83279296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2647824E-02 (-0.4362045E-03)
number of electron 559.9999686 magnetization
augmentation part 41.6812272 magnetization
Broyden mixing:
rms(total) = 0.13638E-01 rms(broyden)= 0.13633E-01
rms(prec ) = 0.17917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
3.1247 2.5426 1.1433 1.1433 1.1426 1.1426 0.8832 0.8832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46265.79009070
-Hartree energ DENC = -78174.11133932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89603169
PAW double counting = 82325.50128416 -81928.92782022
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5293.70858933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83157550 eV
energy without entropy = -846.84317134 energy(sigma->0) = -846.83544078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3735746E-02 (-0.2934863E-03)
number of electron 559.9999687 magnetization
augmentation part 41.6804730 magnetization
Broyden mixing:
rms(total) = 0.96330E-02 rms(broyden)= 0.96245E-02
rms(prec ) = 0.12576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5932
3.4763 2.4165 2.2493 1.1228 1.1228 0.9219 1.0129 1.0082 1.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46265.79009070
-Hartree energ DENC = -78182.07537689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92630966
PAW double counting = 82370.78715182 -81974.21178418
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5285.78046920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83531124 eV
energy without entropy = -846.84690709 energy(sigma->0) = -846.83917653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4710272E-02 (-0.1163373E-03)
number of electron 559.9999687 magnetization
augmentation part 41.6787087 magnetization
Broyden mixing:
rms(total) = 0.35637E-02 rms(broyden)= 0.35578E-02
rms(prec ) = 0.54821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7091
4.8113 2.7648 2.4873 1.0775 1.0775 1.0834 1.0834 0.9065 0.9065 0.8926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46265.79009070
-Hartree energ DENC = -78191.22252175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96154995
PAW double counting = 82473.80276570 -82077.23441914
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.66625382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84002152 eV
energy without entropy = -846.85161736 energy(sigma->0) = -846.84388680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2189559E-02 (-0.4536955E-04)
number of electron 559.9999687 magnetization
augmentation part 41.6771133 magnetization
Broyden mixing:
rms(total) = 0.37056E-02 rms(broyden)= 0.37042E-02
rms(prec ) = 0.44189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7095
5.3139 2.8037 2.4815 1.0040 1.0040 1.0447 1.0447 1.1275 1.1275 0.9678
0.8853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46265.79009070
-Hartree energ DENC = -78195.79752185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96955914
PAW double counting = 82488.34025901 -82091.77627304
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5272.09709186
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84221108 eV
energy without entropy = -846.85380692 energy(sigma->0) = -846.84607636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1143294E-02 (-0.1853954E-04)
number of electron 559.9999687 magnetization
augmentation part 41.6772609 magnetization
Broyden mixing:
rms(total) = 0.23791E-02 rms(broyden)= 0.23776E-02
rms(prec ) = 0.28853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7321
5.6570 2.7985 2.4536 1.3903 1.3903 1.2329 1.0578 1.0578 0.8756 0.8756
0.9976 0.9976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46265.79009070
-Hartree energ DENC = -78197.04990274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96502947
PAW double counting = 82473.44305227 -82076.87966727
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.84072364
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84335437 eV
energy without entropy = -846.85495021 energy(sigma->0) = -846.84721965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.7952214E-03 (-0.2926506E-05)
number of electron 559.9999687 magnetization
augmentation part 41.6775112 magnetization
Broyden mixing:
rms(total) = 0.12874E-02 rms(broyden)= 0.12871E-02
rms(prec ) = 0.16768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8729
6.9067 3.2206 2.5460 2.4634 0.9695 0.9695 1.1904 1.1904 1.0399 1.0399
0.8851 0.9634 0.9634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46265.79009070
-Hartree energ DENC = -78197.79382613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96118578
PAW double counting = 82461.42919642 -82064.86636328
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.09319993
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84414959 eV
energy without entropy = -846.85574543 energy(sigma->0) = -846.84801487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.5656042E-03 (-0.3701257E-05)
number of electron 559.9999687 magnetization
augmentation part 41.6778459 magnetization
Broyden mixing:
rms(total) = 0.76779E-03 rms(broyden)= 0.76728E-03
rms(prec ) = 0.91771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8716
7.1259 3.4528 2.6047 2.4857 1.2854 1.2854 0.9960 0.9960 1.0280 1.0280
0.8764 0.8764 1.0809 1.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46265.79009070
-Hartree energ DENC = -78198.53538021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95870548
PAW double counting = 82455.98748790 -82059.42551235
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.34887355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84471519 eV
energy without entropy = -846.85631104 energy(sigma->0) = -846.84858048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.1151447E-03 (-0.3304985E-05)
number of electron 559.9999687 magnetization
augmentation part 41.6775534 magnetization
Broyden mixing:
rms(total) = 0.67253E-03 rms(broyden)= 0.67137E-03
rms(prec ) = 0.74420E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8304
7.3849 3.5976 2.7949 2.4790 1.3036 1.3036 0.9923 0.9923 1.1215 1.1215
0.9127 0.9127 0.9472 0.7961 0.7961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46265.79009070
-Hartree energ DENC = -78198.68048432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96173203
PAW double counting = 82457.13835284 -82060.57642104
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.20686739
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84483034 eV
energy without entropy = -846.85642618 energy(sigma->0) = -846.84869562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3565210E-04 (-0.3785792E-06)
number of electron 559.9999687 magnetization
augmentation part 41.6777056 magnetization
Broyden mixing:
rms(total) = 0.60998E-03 rms(broyden)= 0.60993E-03
rms(prec ) = 0.65430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8322
7.4381 3.7744 2.8155 2.4666 1.5733 1.3040 1.3040 1.0595 1.0595 0.8634
0.8946 0.8946 0.9621 0.9621 0.9716 0.9716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46265.79009070
-Hartree energ DENC = -78198.72540756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96146150
PAW double counting = 82456.51559602 -82059.95260172
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.16277178
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84486599 eV
energy without entropy = -846.85646184 energy(sigma->0) = -846.84873127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1933250E-04 (-0.2060574E-06)
number of electron 559.9999687 magnetization
augmentation part 41.6777315 magnetization
Broyden mixing:
rms(total) = 0.29924E-03 rms(broyden)= 0.29914E-03
rms(prec ) = 0.33001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9163
7.9711 4.7250 2.9450 2.4866 2.1820 1.2841 1.2841 1.0041 1.0041 1.0309
1.0309 1.0004 1.0004 0.8672 0.8672 0.9468 0.9468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46265.79009070
-Hartree energ DENC = -78198.75584339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96200656
PAW double counting = 82458.49843756 -82061.93490912
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.13343447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84488532 eV
energy without entropy = -846.85648117 energy(sigma->0) = -846.84875061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7258939E-05 (-0.1571167E-06)
number of electron 559.9999687 magnetization
augmentation part 41.6777315 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46265.79009070
-Hartree energ DENC = -78198.80350688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96243757
PAW double counting = 82459.10929219 -82062.54546271
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.08651028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84489258 eV
energy without entropy = -846.85648843 energy(sigma->0) = -846.84875786
--------------------------------------------------------------------------------------------------------
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 -90.3070 2 -90.2949 3 -90.2239 4 -89.9521 5 -90.0468
6 -90.2167 7 -90.4075 8 -90.1661 9 -90.2330 10 -90.1684
11 -89.9281 12 -90.4338 13 -90.2054 14 -90.3352 15 -90.4483
16 -90.2770 17 -91.1847 18 -89.9662 19 -90.3799 20 -90.1883
21 -90.4687 22 -90.2294 23 -90.1640 24 -90.6221 25 -89.9488
26 -90.5798 27 -90.1837 28 -91.1935 29 -90.7678 30 -90.6495
31 -90.4940 32 -75.4451 33 -76.3334 34 -76.1468 35 -75.9945
36 -76.4545 37 -76.1071 38 -76.1373 39 -75.9213 40 -76.0582
41 -76.2257 42 -76.0666 43 -75.6888 44 -76.1901 45 -76.2914
46 -76.1941 47 -76.7358 48 -75.4690 49 -75.9657 50 -76.0969
51 -76.1744 52 -76.4274 53 -76.1778 54 -76.1553 55 -76.1974
56 -76.0481 57 -76.3139 58 -76.0488 59 -76.3580 60 -76.1078
61 -76.0611 62 -76.4920 63 -75.4755 64 -76.5062 65 -76.1297
66 -76.9273 67 -76.5074 68 -76.4170 69 -76.1108 70 -76.5908
71 -76.0692 72 -76.3563 73 -76.0532 74 -76.5342 75 -76.2672
76 -76.7541 77 -76.2834 78 -76.3623 79 -75.4946 80 -76.0900
81 -76.0837 82 -76.5294 83 -76.4939 84 -76.2339 85 -76.1562
86 -76.9343 87 -76.0472 88 -76.5262 89 -76.0378 90 -76.4974
91 -76.1688 92 -76.1331 93 -76.1787 94 -76.2195 95 -76.5356
96 -76.5404 97 -76.3136 98 -76.3422 99 -75.9800 100 -76.2719
101 -74.8514 102 -38.9319 103 -40.6636 104 -38.9657 105 -40.6254
106 -38.9461 107 -40.7118 108 -38.9709 109 -40.6976 110 -40.4643
111 -40.2933 112 -40.5924 113 -40.2245 114 -40.1143 115 -40.4963
116 -38.8535 117 -38.9572
E-fermi : -1.3410 XC(G=0): -6.1381 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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263 -3.0220 2.00000
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266 -2.9635 2.00000
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276 -2.5630 2.00000
277 -2.5018 2.00000
278 -2.4456 2.00000
279 -2.4267 2.00000
280 -1.5091 1.99944
281 2.5519 -0.00000
282 3.1315 -0.00000
283 3.6413 -0.00000
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286 4.4564 0.00000
287 4.4884 0.00000
288 4.5448 0.00000
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290 4.8607 0.00000
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298 5.3884 0.00000
299 5.4558 0.00000
300 5.5176 0.00000
301 5.6271 0.00000
302 5.6644 0.00000
303 5.6710 0.00000
304 5.7864 0.00000
305 5.8697 0.00000
306 5.9030 0.00000
307 5.9941 0.00000
308 6.0239 0.00000
309 6.0893 0.00000
310 6.1016 0.00000
311 6.2082 0.00000
312 6.2271 0.00000
313 6.2393 0.00000
314 6.2845 0.00000
315 6.3356 0.00000
316 6.3539 0.00000
317 6.3771 0.00000
318 6.4246 0.00000
319 6.4411 0.00000
320 6.4961 0.00000
321 6.5490 0.00000
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323 6.5998 0.00000
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335 6.9160 0.00000
336 6.9378 0.00000
337 6.9959 0.00000
338 7.0226 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.412 -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
13.355 -7.077 0.197 0.016 0.075 -0.080 -0.008 -0.033
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0.016 -0.011 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.021 5.977 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 57948.26241 57699.62817-69382.28929 1.90864 394.36568 -200.62286
Hartree 67868.54696 67406.82866-57076.48491 40.44515 444.96907 -143.91879
E(xc) -2610.91979 -2609.58897 -2611.17848 0.78774 -0.26518 -0.47592
Local ************************118548.51145 -23.14306 -866.83350 313.79343
n-local -800.27046 -794.91129 -781.92152 -10.36061 -4.16766 1.73249
augment 335.04035 331.82820 330.24599 -0.05159 2.12020 1.73495
Kinetic 10527.41262 10475.36866 10449.27348 -1.81162 30.91380 24.35450
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1998152 -24.7697771 -40.2460777 7.7746660 1.1024004 -3.4021788
in kB -12.3880230 -17.8402248 -28.9869009 5.5996382 0.7939947 -2.4503908
external PRESSURE = -19.7383829 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
-----------------------------------------------------------------------------------------------
0.501E+01 0.113E+02 0.740E+02 -.451E+01 -.104E+02 -.739E+02 -.469E+00 -.776E+00 -.216E-01 -.322E-04 -.826E-04 -.163E-03
0.232E+01 0.785E+01 0.232E+03 -.248E+01 -.764E+01 -.232E+03 0.813E-01 -.260E+00 -.311E+00 -.235E-04 -.800E-04 0.238E-03
0.437E+02 0.581E+02 -.456E+03 -.436E+02 -.592E+02 0.456E+03 -.522E-01 0.103E+01 0.247E+00 -.225E-04 -.132E-03 0.234E-03
0.242E+01 -.908E+01 0.508E+03 -.274E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.146E+01 0.143E-03 -.696E-04 0.229E-03
0.181E+02 -.888E+00 -.763E+02 -.152E+02 0.215E+01 0.769E+02 -.289E+01 -.747E+00 -.121E+01 -.174E-03 -.110E-03 -.400E-03
0.816E+01 0.299E+00 0.376E+03 -.798E+01 -.115E+00 -.376E+03 -.195E+00 -.162E+00 0.287E+00 -.760E-04 -.389E-04 0.438E-03
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.476E+00 0.240E-04 0.176E-04 0.231E-04
-.410E+02 -.152E+02 0.212E+03 0.443E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.141E-04 -.655E-04 0.225E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 0.477E-06 0.423E-04 0.442E-04
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.118E-04 0.425E-04 -.124E-04
-.352E+02 0.375E+02 -.271E+02 0.411E+02 -.403E+02 0.227E+02 -.589E+01 0.278E+01 0.435E+01 -.137E-04 -.276E-04 0.374E-04
0.448E+02 0.545E+02 -.978E+02 -.507E+02 -.592E+02 0.945E+02 0.586E+01 0.463E+01 0.320E+01 -.664E-04 -.730E-04 0.159E-04
0.435E+02 -.796E+02 -.145E+03 -.481E+02 0.865E+02 0.145E+03 0.460E+01 -.694E+01 0.541E+00 -.642E-04 -.531E-04 0.709E-04
-.240E+02 0.755E+02 -.163E+03 0.264E+02 -.833E+02 0.164E+03 -.241E+01 0.777E+01 -.514E+00 0.184E-05 -.443E-04 0.256E-03
0.333E+02 0.231E+01 -.202E+03 -.375E+02 -.549E+01 0.208E+03 0.417E+01 0.313E+01 -.655E+01 -.700E-04 -.616E-04 0.420E-03
-.910E+02 0.451E+01 -.156E+03 0.994E+02 -.482E+01 0.157E+03 -.826E+01 0.404E+00 -.279E+00 0.935E-05 -.103E-04 0.128E-03
-.627E+02 -.307E+02 -.139E+03 0.707E+02 0.318E+02 0.141E+03 -.805E+01 -.115E+01 -.174E+01 -.189E-03 -.336E-04 0.614E-04
0.388E+02 -.600E+02 -.717E+02 -.407E+02 0.637E+02 0.643E+02 0.194E+01 -.363E+01 0.729E+01 -.741E-04 -.370E-04 0.262E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.626E+02 0.971E+02 0.142E-12 -.398E-12 0.212E-11 0.137E+03 0.627E+02 -.971E+02 0.187E-04 -.995E-03 0.303E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.028576 0.113918 0.062308
3.62532 1.19678 7.19420 -0.075107 -0.051380 -0.074244
2.91654 0.85152 14.23523 0.007165 -0.024576 0.050008
0.96230 3.86229 3.50492 -0.005588 -0.034501 -0.020291
0.89405 3.71081 10.83523 -0.039391 0.515468 -0.570034
3.40850 3.60253 5.35461 -0.014600 0.020658 -0.077419
3.34890 3.36447 12.56443 -0.006639 -0.025417 -0.013780
1.23929 6.13935 8.94711 -0.104077 -0.196250 0.234441
3.68274 6.07182 7.18273 -0.028299 -0.002075 0.045512
3.29173 5.75012 14.48994 0.002524 0.047678 0.149439
1.08982 8.71998 3.43246 -0.001188 -0.011943 -0.034072
0.84398 8.52481 10.85858 0.397444 -0.317117 -0.075036
3.48793 8.48349 5.35145 -0.014690 -0.034571 -0.082152
3.36218 8.15596 12.63370 0.058337 0.040693 -0.032266
6.07189 1.67656 9.05853 0.023525 -0.033191 -0.215935
8.45604 0.95268 7.21879 0.071931 -0.030880 -0.108820
7.91888 1.20949 14.46463 0.017558 0.008987 0.022261
5.79779 3.58460 3.47826 0.035076 -0.017408 -0.012254
5.83046 4.12716 10.79817 -0.270702 0.870408 -0.208375
8.23616 3.37556 5.37470 0.018689 0.060746 -0.082142
8.16264 3.46180 12.56004 0.045713 0.034038 0.069076
6.14379 6.60354 9.02142 -0.065053 -0.092736 0.118337
8.51838 5.88055 7.14556 0.062538 0.023233 0.031819
8.01044 6.38515 15.21161 -0.017948 -0.026366 0.040262
5.86898 8.46188 3.45629 0.038108 -0.002410 0.008119
5.73321 9.00119 10.85066 0.354236 -0.678546 0.593364
8.33456 8.27454 5.30321 0.004712 0.001137 -0.106027
8.19373 8.35775 12.75734 0.063361 0.059696 0.055075
9.42102 3.77868 15.25156 0.006322 0.009451 -0.001236
5.26145 2.10729 15.18884 0.048159 -0.004687 -0.050858
5.61377 4.99565 16.25993 -0.107398 0.065986 -0.283244
0.68013 0.15666 2.41968 -0.010306 -0.016853 0.016201
0.77674 0.28839 10.27115 -0.086465 -0.042371 0.032451
2.92021 2.35439 6.28671 0.005364 0.005765 0.035710
2.89917 1.80699 12.90639 -0.029846 -0.012245 -0.009995
1.48725 2.62644 2.51923 0.005933 0.037487 0.009818
1.50449 2.70336 9.72062 -0.033306 -0.181244 -0.088842
4.05737 4.77897 6.27447 0.024022 -0.075152 -0.011315
3.48198 4.23701 13.94591 0.052969 0.042127 -0.029052
4.51547 3.01862 4.31122 0.031538 -0.022617 0.009668
4.35234 3.66185 11.25916 -0.465767 -0.661092 1.181887
2.15280 4.25210 4.55288 -0.039554 0.019764 0.017573
1.92121 3.96877 12.02861 0.038931 0.033377 0.009319
2.58763 0.69299 8.34567 0.020896 -0.006575 -0.013323
1.44128 0.68392 14.90570 0.018530 0.027475 0.019515
0.11914 1.41836 7.87318 -0.032957 0.020282 -0.016626
8.72165 2.26891 15.44519 0.002701 -0.004417 -0.029685
0.47749 5.07869 2.56876 -0.005397 -0.014522 0.023945
0.67346 5.14452 10.10211 -0.282733 0.163193 -0.466747
2.98699 7.24018 6.28258 -0.013409 0.051566 -0.011436
3.75109 6.70136 13.23414 -0.002529 -0.051660 0.033889
1.59822 7.43957 2.49717 0.003736 0.000544 0.018424
1.38621 7.59228 9.65365 -0.053760 0.125019 -0.031257
4.09230 9.67716 6.28416 0.020278 -0.026070 0.022978
3.64097 9.19534 13.85217 -0.004940 0.032829 -0.015632
4.62673 7.89546 4.34654 0.014633 0.004270 0.027689
4.26854 8.48829 11.32903 0.187631 -0.000247 -0.086818
2.25809 9.11915 4.50065 -0.018959 0.026514 0.028525
1.81005 8.36728 12.16775 0.039133 0.016865 0.034133
2.68258 5.63446 8.39551 0.066289 0.020016 -0.073662
0.26254 6.26723 7.65904 -0.017517 0.059516 -0.085420
9.01307 5.24034 15.93766 0.016017 -0.087090 -0.053610
5.41966 9.63397 2.44706 0.010917 -0.014943 0.008917
5.59094 0.79048 10.34187 0.082533 -0.059736 0.260741
7.94797 1.90773 6.00750 -0.025920 0.022720 0.041572
7.63960 1.98700 13.04867 0.002114 -0.014955 -0.030360
6.32127 2.31611 2.53522 -0.016732 0.021175 0.007737
6.40232 3.17232 9.60885 0.083395 -0.062481 0.194447
8.54868 4.34355 6.64167 -0.014036 -0.091400 -0.036162
9.00842 4.19096 13.72396 0.013094 -0.026236 0.020060
9.48451 3.21744 4.35364 0.051595 -0.033543 -0.000207
9.20524 3.18990 11.41077 1.055460 -0.327396 -1.716846
6.96219 3.95791 4.55639 -0.042174 0.012298 0.013034
6.86646 4.25646 12.05001 0.030696 0.002916 0.028579
7.37668 0.95853 8.42851 -0.089859 0.024711 0.083673
6.48780 0.97488 15.24791 0.015510 -0.007715 -0.010373
4.93530 1.82047 7.91530 0.075113 0.013848 0.089435
3.79893 1.47300 15.48185 -0.010136 -0.010434 0.054297
5.38295 4.77343 2.47535 -0.004834 -0.002667 -0.007206
5.71103 5.65066 10.26152 -0.202750 0.072090 -0.354852
8.03299 6.78748 5.88898 -0.033405 0.042178 0.000060
8.23162 7.01873 13.70353 0.084594 0.036517 -0.088056
6.36138 7.17899 2.51733 0.011750 0.019338 0.011058
6.30128 8.10329 9.62575 -0.004674 0.133332 -0.042657
8.65088 9.21306 6.59520 0.010489 -0.023631 0.020370
8.62740 9.55526 13.91742 -0.039809 0.017748 -0.046170
9.58184 8.14126 4.28272 0.061973 -0.025769 0.014221
9.10970 8.08260 11.38462 -0.645715 0.538026 1.532640
7.06457 8.87128 4.48811 -0.056987 0.041676 -0.003547
6.74221 8.83412 12.16539 -0.007145 0.018700 -0.000845
7.54638 6.06967 8.42733 -0.023627 -0.006859 -0.005130
6.60630 5.56900 15.08761 0.018504 -0.049436 -0.166426
5.05150 6.64868 7.82851 0.008216 0.023897 -0.046546
4.20867 5.76777 15.87422 0.077789 -0.065035 0.017882
5.51804 3.36022 16.17790 0.048065 -0.004664 -0.055868
5.23054 2.55383 13.59702 -0.007877 0.015301 -0.060667
8.06793 7.55260 16.36306 -0.009079 -0.094571 -0.088006
1.20391 3.56738 15.75533 -0.020734 -0.030277 -0.005833
1.80932 6.32210 14.86807 0.105156 0.009941 -0.096427
6.29587 5.33343 17.72029 -0.252550 0.055654 -0.061262
3.89737 5.99694 18.57097 -0.519606 0.013795 0.652096
0.98784 1.10046 2.51593 0.003583 -0.014125 -0.012633
1.92887 2.91052 1.70251 0.007716 -0.014475 -0.005340
0.91756 5.97300 2.56970 0.009766 0.007809 -0.010684
2.02938 7.68826 1.66312 0.000406 -0.017024 0.006542
5.75480 0.82636 2.53414 0.003990 -0.012611 -0.027033
6.69750 2.58163 1.68004 0.000236 -0.010454 0.002543
5.75744 5.69562 2.54052 0.013069 0.014760 -0.010666
6.75099 7.43171 1.66419 0.005034 -0.020803 0.006314
5.98104 2.19513 13.07370 0.035630 -0.009049 -0.035193
0.75000 0.12684 14.49687 -0.000729 -0.010696 -0.019987
7.52324 8.35015 16.26903 -0.027751 -0.005282 -0.053352
1.47191 2.62667 15.80295 0.018509 0.016448 0.010603
1.34630 5.94235 15.63198 -0.025170 -0.050667 0.185440
7.26707 5.27748 17.71786 0.104877 0.091494 0.061557
4.84140 6.15474 18.74882 -0.017485 0.001610 -0.109460
3.70457 6.43196 17.72495 0.064555 0.076452 -0.046168
-----------------------------------------------------------------------------------
total drift: 0.039130 0.084720 -0.003176
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8448925829 eV
energy without entropy= -846.8564884275 energy(sigma->0) = -846.84875786
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.502 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.966 0.490 2.079
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.514 2.120
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.475 2.045
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.030 0.556 2.221
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.945 0.469 2.034
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.943
29 0.624 0.957 0.473 2.054
30 0.627 0.975 0.492 2.094
31 0.622 0.958 0.479 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 2.978 0.006 4.220
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 1.236 3.001 0.006 4.242
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 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.238 2.973 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.201
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 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.946 0.006 4.194
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 2.994 0.007 4.243
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 2.994 0.007 4.242
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 2.998 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.971 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 2.978 0.005 4.213
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.947 0.005 4.185
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.241 2.983 0.007 4.231
93 1.231 3.007 0.005 4.242
94 1.237 2.970 0.006 4.212
95 1.233 2.990 0.005 4.228
96 1.244 2.987 0.010 4.241
97 1.243 2.955 0.011 4.209
98 1.245 2.958 0.011 4.215
99 1.243 2.963 0.011 4.217
100 1.243 2.959 0.011 4.213
101 1.248 2.946 0.015 4.210
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.152 0.006 0.000 0.158
115 0.152 0.006 0.000 0.158
116 0.155 0.006 0.000 0.161
117 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 108.13 239.31 16.11 363.55
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): 1061.199
User time (sec): 873.610
System time (sec): 187.589
Elapsed time (sec): 1061.594
Maximum memory used (kb): 943896.
Average memory used (kb): N/A
Minor page faults: 312128
Major page faults: 0
Voluntary context switches: 22279