iterations/neb0_image04_iter78_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 02:53:10
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 1.60 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 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.837 0.539- 57 1.62 51 1.62 55 1.63 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 0.656 0.650- 92 1.63 97 1.64 82 1.66 62 1.69
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
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 0.967 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.68
30 0.540 0.215 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.575 0.511 0.694- 95 1.64 94 1.64 92 1.64 100 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 0.298 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 0.386 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 0.858 0.519- 14 1.63 12 1.64
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.925 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 0.666 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 0.150 0.661- 30 1.62 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.844 0.720 0.585- 28 1.64 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.885 0.980 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.678 0.572 0.645- 24 1.63 31 1.64
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.432 0.590 0.678- 31 1.64 10 1.66
95 0.565 0.344 0.691- 30 1.62 31 1.64
96 0.537 0.263 0.580- 110 0.98 30 1.65
97 0.829 0.776 0.699- 112 0.97 24 1.64
98 0.123 0.366 0.672- 113 0.98 29 1.62
99 0.186 0.649 0.634- 114 0.98 10 1.63
100 0.644 0.544 0.757- 115 0.98 31 1.65
101 0.402 0.617 0.792- 117 0.98 116 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 0.614 0.225 0.558- 96 0.98
111 0.077 0.013 0.619- 45 0.98
112 0.771 0.857 0.695- 97 0.97
113 0.150 0.270 0.675- 98 0.98
114 0.136 0.610 0.667- 99 0.98
115 0.744 0.541 0.757- 100 0.98
116 0.499 0.632 0.800- 101 0.98
117 0.388 0.660 0.755- 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
0.299549660 0.087117630 0.607656890
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343900080 0.345211300 0.536228190
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.337540570 0.590190560 0.618691410
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345501550 0.836872740 0.539198070
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812841350 0.123987130 0.617382900
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837759550 0.355120000 0.536148810
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.822047800 0.655621900 0.649723870
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840896650 0.857791680 0.544667600
0.966738590 0.387737020 0.650913880
0.540082670 0.215288310 0.648209640
0.575129420 0.511376880 0.694423970
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.297982410 0.185347310 0.550891830
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.356860620 0.435165440 0.595075620
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.197174360 0.407052440 0.513492680
0.265553040 0.071117070 0.356231120
0.148029760 0.070334910 0.636214890
0.012226590 0.145558030 0.336063180
0.894924860 0.232816850 0.659204020
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385754750 0.688154600 0.565380950
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.373881310 0.943587510 0.591186960
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186050790 0.858029780 0.519375170
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925496110 0.537726820 0.680172480
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784209350 0.203420130 0.556814100
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.924055040 0.429848150 0.585848970
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704796340 0.436764070 0.514393520
0.757023620 0.098367930 0.359767150
0.666317980 0.099788820 0.651021250
0.506479600 0.186823210 0.337860890
0.389993820 0.150291490 0.661003950
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.844310380 0.720251910 0.585018790
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.885137030 0.980266460 0.594152490
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691879470 0.906573450 0.519234060
0.774439330 0.622893030 0.359716800
0.677598960 0.572191890 0.644776800
0.518404930 0.682313640 0.334156250
0.431633080 0.589997440 0.677520140
0.565222290 0.343590970 0.690715580
0.537274010 0.262935610 0.580422260
0.828581250 0.775990340 0.698586620
0.123269830 0.366167030 0.672447850
0.185721200 0.649486100 0.634428250
0.643830850 0.544331140 0.757402570
0.401570540 0.616797180 0.792027000
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
0.614201290 0.224983350 0.558271550
0.077000760 0.013063160 0.618845350
0.771459380 0.857252940 0.694748620
0.150250500 0.269580430 0.674519990
0.136213920 0.609686600 0.666610070
0.744063870 0.540959400 0.756744720
0.499423570 0.632378450 0.799584870
0.388490370 0.659858690 0.754830520
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
0.29954966 0.08711763 0.60765689
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34390008 0.34521130 0.53622819
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33754057 0.59019056 0.61869141
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34550155 0.83687274 0.53919807
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81284135 0.12398713 0.61738290
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83775955 0.35512000 0.53614881
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82204780 0.65562190 0.64972387
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84089665 0.85779168 0.54466760
0.96673859 0.38773702 0.65091388
0.54008267 0.21528831 0.64820964
0.57512942 0.51137688 0.69442397
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.29798241 0.18534731 0.55089183
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35686062 0.43516544 0.59507562
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19717436 0.40705244 0.51349268
0.26555304 0.07111707 0.35623112
0.14802976 0.07033491 0.63621489
0.01222659 0.14555803 0.33606318
0.89492486 0.23281685 0.65920402
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38575475 0.68815460 0.56538095
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37388131 0.94358751 0.59118696
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18605079 0.85802978 0.51937517
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92549611 0.53772682 0.68017248
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78420935 0.20342013 0.55681410
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92405504 0.42984815 0.58584897
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70479634 0.43676407 0.51439352
0.75702362 0.09836793 0.35976715
0.66631798 0.09978882 0.65102125
0.50647960 0.18682321 0.33786089
0.38999382 0.15029149 0.66100395
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84431038 0.72025191 0.58501879
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88513703 0.98026646 0.59415249
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69187947 0.90657345 0.51923406
0.77443933 0.62289303 0.35971680
0.67759896 0.57219189 0.64477680
0.51840493 0.68231364 0.33415625
0.43163308 0.58999744 0.67752014
0.56522229 0.34359097 0.69071558
0.53727401 0.26293561 0.58042226
0.82858125 0.77599034 0.69858662
0.12326983 0.36616703 0.67244785
0.18572120 0.64948610 0.63442825
0.64383085 0.54433114 0.75740257
0.40157054 0.61679718 0.79202700
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
0.61420129 0.22498335 0.55827155
0.07700076 0.01306316 0.61884535
0.77145938 0.85725294 0.69474862
0.15025050 0.26958043 0.67451999
0.13621392 0.60968660 0.66661007
0.74406387 0.54095940 0.75674472
0.49942357 0.63237845 0.79958487
0.38849037 0.65985869 0.75483052
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.91890774 0.84890206 14.23599117
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35107243 3.36384937 12.56258244
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.28910333 5.75100568 14.49450437
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36667766 8.15475578 12.63215984
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92058622 1.20817027 14.46384902
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.16339714 3.46040292 12.56072275
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
8.01029682 6.38858959 15.22152291
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.19396604 8.35859662 12.76029824
9.42021018 3.77823360 15.24940209
5.26273836 2.09783818 15.18604802
5.60424511 4.98301996 16.26874255
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.90363596 1.80608350 12.90611751
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47736408 4.24039130 13.94124120
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.92133006 3.96644923 12.02994219
2.58763380 0.69298749 8.34566869
1.44244935 0.68536587 14.90503885
0.11913981 1.41836402 7.87318064
8.72043421 2.26864189 15.44362084
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.75891773 6.70559863 13.24556397
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.64321913 9.19461865 13.85013892
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81293843 8.36091675 12.16775528
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01833025 5.23978221 15.93486321
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64158685 1.98219084 13.04486255
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
9.00428801 4.18857793 13.72508220
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86776107 4.25596886 12.05104678
7.37668040 0.95852859 8.42850966
6.49281562 0.97237419 15.25191752
4.93529930 1.82046514 7.91529682
3.80022458 1.46448837 15.48578902
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.22723052 7.01836509 13.70563301
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62505846 9.55203007 13.91961441
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74189496 8.83394180 12.16444940
7.54638465 6.06966901 8.42733008
6.60274110 5.57562088 15.10562454
5.05150353 6.64868245 7.82850569
4.20597085 5.74912385 15.87272503
5.50770686 3.34806036 16.18186358
5.23536988 2.56212872 13.59794697
8.07396085 7.56149819 16.36626379
1.20118067 3.56804871 15.75389305
1.80972680 6.32880039 14.86318202
6.27369383 5.30413681 17.74418504
3.91303184 6.01026910 18.55535511
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
5.98497391 2.19230976 13.07900723
0.75032005 0.12729161 14.49811083
7.51734707 8.35334697 16.27634835
1.46408895 2.62687798 15.80243848
1.32731202 5.94098133 15.61712740
7.25039645 5.27128150 17.72877314
4.86654308 6.16209798 18.73241847
3.78557448 6.42987423 17.68392788
--------------------------------------------------------------------------------------------------------
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 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. 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) : 0.4236923E+04 (-0.2386603E+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 = 46234.48133611
-Hartree energ DENC = -76339.60504943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10137431
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01074883
eigenvalues EBANDS = -1931.10347771
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.92335085 eV
energy without entropy = 4236.93409968 energy(sigma->0) = 4236.92693379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4665648E+04 (-0.4568689E+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 = 46234.48133611
-Hartree energ DENC = -76339.60504943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10137431
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01810223
eigenvalues EBANDS = -6596.78010494
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.72442533 eV
energy without entropy = -428.74252755 energy(sigma->0) = -428.73045940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141496E+03 (-0.5119109E+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 = 46234.48133611
-Hartree energ DENC = -76339.60504943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10137431
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01190033
eigenvalues EBANDS = -7110.92352543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.87404772 eV
energy without entropy = -942.88594804 energy(sigma->0) = -942.87801449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1232953E+02 (-0.1228276E+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 = 46234.48133611
-Hartree energ DENC = -76339.60504943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10137431
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01187831
eigenvalues EBANDS = -7123.25303034
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.20357464 eV
energy without entropy = -955.21545296 energy(sigma->0) = -955.20753408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4051010E+00 (-0.4045452E+00)
number of electron 559.9999764 magnetization
augmentation part 51.8794834 magnetization
Broyden mixing:
rms(total) = 0.81218E+01 rms(broyden)= 0.81162E+01
rms(prec ) = 0.84333E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46234.48133611
-Hartree energ DENC = -76339.60504943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10137431
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01186673
eigenvalues EBANDS = -7123.65811975
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.60867563 eV
energy without entropy = -955.62054236 energy(sigma->0) = -955.61263121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079808E+03 (-0.4703395E+02)
number of electron 559.9999808 magnetization
augmentation part 42.2398588 magnetization
Broyden mixing:
rms(total) = 0.37618E+01 rms(broyden)= 0.37595E+01
rms(prec ) = 0.37945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
1.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46234.48133611
-Hartree energ DENC = -77643.63308041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.98510755
PAW double counting = 45900.42171688 -45503.76868402
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5771.84307374
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.62791080 eV
energy without entropy = -847.63950664 energy(sigma->0) = -847.63177608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4562673E+00 (-0.1442286E+01)
number of electron 559.9999810 magnetization
augmentation part 41.5603130 magnetization
Broyden mixing:
rms(total) = 0.14607E+01 rms(broyden)= 0.14605E+01
rms(prec ) = 0.14887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
1.2785 1.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46234.48133611
-Hartree energ DENC = -77852.32351527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.12692131
PAW double counting = 65551.40754345 -65154.42006823
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5574.17262770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17164351 eV
energy without entropy = -847.18323934 energy(sigma->0) = -847.17550878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3338404E+00 (-0.9632738E-01)
number of electron 559.9999809 magnetization
augmentation part 41.7727510 magnetization
Broyden mixing:
rms(total) = 0.59333E+00 rms(broyden)= 0.59331E+00
rms(prec ) = 0.61065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
1.0862 1.0862 2.4990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46234.48133611
-Hartree energ DENC = -77949.84996178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.08267444
PAW double counting = 75569.16313648 -75172.23019289
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.21356228
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83780310 eV
energy without entropy = -846.84939894 energy(sigma->0) = -846.84166838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4960368E-01 (-0.4066245E-01)
number of electron 559.9999810 magnetization
augmentation part 41.6980483 magnetization
Broyden mixing:
rms(total) = 0.85285E-01 rms(broyden)= 0.85239E-01
rms(prec ) = 0.96109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
2.5212 1.0374 1.0374 1.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46234.48133611
-Hartree energ DENC = -78075.00184412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.98396848
PAW double counting = 83398.20258879 -83001.83642464
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5360.34659087
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78819942 eV
energy without entropy = -846.79979525 energy(sigma->0) = -846.79206470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5094915E-02 (-0.7314750E-02)
number of electron 559.9999810 magnetization
augmentation part 41.6546187 magnetization
Broyden mixing:
rms(total) = 0.59457E-01 rms(broyden)= 0.59427E-01
rms(prec ) = 0.67822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3812
2.5547 1.6530 1.0260 1.0260 0.6461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46234.48133611
-Hartree energ DENC = -78098.94911583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54437232
PAW double counting = 82973.88663018 -82577.48420323
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5337.00108071
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79329433 eV
energy without entropy = -846.80489017 energy(sigma->0) = -846.79715961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.8792439E-03 (-0.6586443E-03)
number of electron 559.9999810 magnetization
augmentation part 41.6683720 magnetization
Broyden mixing:
rms(total) = 0.34056E-01 rms(broyden)= 0.34053E-01
rms(prec ) = 0.43062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.5005 2.2402 1.0345 1.0345 1.0130 1.0130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46234.48133611
-Hartree energ DENC = -78109.88503525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64802388
PAW double counting = 82767.96416547 -82371.48082761
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5326.24884451
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79241509 eV
energy without entropy = -846.80401092 energy(sigma->0) = -846.79628037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.2298343E-03 (-0.7243730E-03)
number of electron 559.9999810 magnetization
augmentation part 41.6685072 magnetization
Broyden mixing:
rms(total) = 0.11914E-01 rms(broyden)= 0.11901E-01
rms(prec ) = 0.21165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4978
2.9324 2.5227 1.1452 1.1452 0.9041 0.9173 0.9173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46234.48133611
-Hartree energ DENC = -78127.81964672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79445861
PAW double counting = 82440.56510174 -82044.01516334
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5308.52749815
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79264492 eV
energy without entropy = -846.80424076 energy(sigma->0) = -846.79651020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.2760492E-02 (-0.4425265E-03)
number of electron 559.9999810 magnetization
augmentation part 41.6739486 magnetization
Broyden mixing:
rms(total) = 0.13755E-01 rms(broyden)= 0.13749E-01
rms(prec ) = 0.17979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
3.1263 2.5429 1.1422 1.1422 1.1423 1.1423 0.8865 0.8865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46234.48133611
-Hartree energ DENC = -78140.97107250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86559168
PAW double counting = 82341.00533067 -81944.40551100
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5295.49984721
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79540542 eV
energy without entropy = -846.80700125 energy(sigma->0) = -846.79927070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3838434E-02 (-0.3054625E-03)
number of electron 559.9999810 magnetization
augmentation part 41.6733780 magnetization
Broyden mixing:
rms(total) = 0.96949E-02 rms(broyden)= 0.96862E-02
rms(prec ) = 0.12602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5880
3.4590 2.4390 2.1789 1.1305 1.1305 1.0215 0.9216 1.0054 1.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46234.48133611
-Hartree energ DENC = -78148.81023461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89435859
PAW double counting = 82387.58905567 -81990.98714473
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5287.69538171
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79924385 eV
energy without entropy = -846.81083969 energy(sigma->0) = -846.80310913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4641071E-02 (-0.1179225E-03)
number of electron 559.9999810 magnetization
augmentation part 41.6714220 magnetization
Broyden mixing:
rms(total) = 0.35892E-02 rms(broyden)= 0.35833E-02
rms(prec ) = 0.55403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7055
4.7845 2.7574 2.4870 1.0774 1.0774 1.0804 1.0804 0.9082 0.9082 0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46234.48133611
-Hartree energ DENC = -78157.66771481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92995392
PAW double counting = 82488.18322347 -82091.58887196
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.87057848
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80388492 eV
energy without entropy = -846.81548076 energy(sigma->0) = -846.80775020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2243842E-02 (-0.4431987E-04)
number of electron 559.9999810 magnetization
augmentation part 41.6699458 magnetization
Broyden mixing:
rms(total) = 0.37090E-02 rms(broyden)= 0.37077E-02
rms(prec ) = 0.44309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7167
5.3247 2.8109 2.4814 1.0213 1.0213 1.0417 1.0417 1.1908 1.1029 0.8975
0.9493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46234.48133611
-Hartree energ DENC = -78162.28254988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93735449
PAW double counting = 82505.00710738 -82108.41691443
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.26122926
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80612876 eV
energy without entropy = -846.81772460 energy(sigma->0) = -846.80999404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1177396E-02 (-0.2141126E-04)
number of electron 559.9999810 magnetization
augmentation part 41.6700469 magnetization
Broyden mixing:
rms(total) = 0.25122E-02 rms(broyden)= 0.25105E-02
rms(prec ) = 0.29987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7250
5.6581 2.8068 2.4534 1.3221 1.3221 0.9998 0.9998 1.2964 1.0548 1.0548
0.8660 0.8660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46234.48133611
-Hartree energ DENC = -78163.60310229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93282173
PAW double counting = 82490.08976723 -82093.50046378
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5272.93643199
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80730616 eV
energy without entropy = -846.81890200 energy(sigma->0) = -846.81117144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.7500055E-03 (-0.2932117E-05)
number of electron 559.9999810 magnetization
augmentation part 41.6703237 magnetization
Broyden mixing:
rms(total) = 0.13551E-02 rms(broyden)= 0.13548E-02
rms(prec ) = 0.17394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8711
6.8727 3.2045 2.5647 2.4692 0.9730 0.9730 1.1901 1.1901 1.0472 1.0472
0.8912 0.9509 0.9509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46234.48133611
-Hartree energ DENC = -78164.31491982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92920526
PAW double counting = 82478.11286917 -82081.52405634
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5272.22125738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80805617 eV
energy without entropy = -846.81965201 energy(sigma->0) = -846.81192145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5801385E-03 (-0.4076319E-05)
number of electron 559.9999810 magnetization
augmentation part 41.6706561 magnetization
Broyden mixing:
rms(total) = 0.72276E-03 rms(broyden)= 0.72209E-03
rms(prec ) = 0.87397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8651
7.1424 3.4575 2.6075 2.4861 0.9937 0.9937 1.2416 1.2416 1.0201 1.0201
0.8707 0.8707 1.0831 1.0831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46234.48133611
-Hartree energ DENC = -78165.07581877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92695676
PAW double counting = 82472.37134045 -82075.78342752
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5271.45779017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80863630 eV
energy without entropy = -846.82023214 energy(sigma->0) = -846.81250158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.1074236E-03 (-0.3124602E-05)
number of electron 559.9999810 magnetization
augmentation part 41.6703599 magnetization
Broyden mixing:
rms(total) = 0.67510E-03 rms(broyden)= 0.67402E-03
rms(prec ) = 0.74968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8262
7.3833 3.6093 2.7976 2.4797 1.2846 1.2846 0.9880 0.9880 1.1743 0.9201
0.9201 1.0636 0.9817 0.8320 0.6867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46234.48133611
-Hartree energ DENC = -78165.21905330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92958199
PAW double counting = 82473.84684188 -82077.25897730
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5271.31723993
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80874373 eV
energy without entropy = -846.82033957 energy(sigma->0) = -846.81260901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3993748E-04 (-0.3347412E-06)
number of electron 559.9999810 magnetization
augmentation part 41.6704979 magnetization
Broyden mixing:
rms(total) = 0.60593E-03 rms(broyden)= 0.60589E-03
rms(prec ) = 0.65181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8382
7.4798 3.8112 2.8208 2.4603 1.7568 1.2289 1.2289 0.9715 0.9715 1.0592
1.0592 0.8666 0.8821 0.8821 0.9659 0.9659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46234.48133611
-Hartree energ DENC = -78165.26537025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92951932
PAW double counting = 82473.29481454 -82076.70582510
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5271.27202511
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80878367 eV
energy without entropy = -846.82037951 energy(sigma->0) = -846.81264895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2134334E-04 (-0.2196658E-06)
number of electron 559.9999810 magnetization
augmentation part 41.6705491 magnetization
Broyden mixing:
rms(total) = 0.27912E-03 rms(broyden)= 0.27901E-03
rms(prec ) = 0.31013E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9113
7.8826 4.7355 2.9408 2.5012 2.2388 0.9935 0.9935 1.2492 1.2492 1.0136
1.0136 1.0348 1.0348 0.8549 0.8549 0.9508 0.9508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46234.48133611
-Hartree energ DENC = -78165.30019757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92998087
PAW double counting = 82475.57042428 -82078.98078312
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5271.23833240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80880501 eV
energy without entropy = -846.82040085 energy(sigma->0) = -846.81267029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.7270704E-05 (-0.1653756E-06)
number of electron 559.9999810 magnetization
augmentation part 41.6705491 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46234.48133611
-Hartree energ DENC = -78165.34757134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93059040
PAW double counting = 82476.06254309 -82079.47267153
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5271.19180584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80881228 eV
energy without entropy = -846.82040812 energy(sigma->0) = -846.81267756
--------------------------------------------------------------------------------------------------------
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 -90.3105 2 -90.2971 3 -90.2270 4 -89.9515 5 -90.0468
6 -90.2174 7 -90.3967 8 -90.1674 9 -90.2350 10 -90.1595
11 -89.9273 12 -90.4369 13 -90.2060 14 -90.3267 15 -90.4525
16 -90.2790 17 -91.2037 18 -89.9655 19 -90.3905 20 -90.1889
21 -90.4738 22 -90.2334 23 -90.1655 24 -90.6550 25 -89.9480
26 -90.5846 27 -90.1842 28 -91.1987 29 -90.7777 30 -90.6575
31 -90.5240 32 -75.4438 33 -76.3402 34 -76.1482 35 -75.9924
36 -76.4533 37 -76.1089 38 -76.1386 39 -75.8928 40 -76.0582
41 -76.2404 42 -76.0666 43 -75.6776 44 -76.1931 45 -76.3021
46 -76.1968 47 -76.7563 48 -75.4678 49 -75.9686 50 -76.0982
51 -76.1533 52 -76.4260 53 -76.1763 54 -76.1568 55 -76.1967
56 -76.0480 57 -76.3349 58 -76.0488 59 -76.3449 60 -76.1101
61 -76.0624 62 -76.5227 63 -75.4741 64 -76.5111 65 -76.1309
66 -76.9421 67 -76.5060 68 -76.4225 69 -76.1120 70 -76.6188
71 -76.0692 72 -76.3601 73 -76.0532 74 -76.5324 75 -76.2701
76 -76.7879 77 -76.2866 78 -76.3701 79 -75.4933 80 -76.0975
81 -76.0846 82 -76.5191 83 -76.4924 84 -76.2366 85 -76.1574
86 -76.9602 87 -76.0470 88 -76.5232 89 -76.0377 90 -76.4959
91 -76.1712 92 -76.1549 93 -76.1817 94 -76.2721 95 -76.5283
96 -76.5657 97 -76.3527 98 -76.3573 99 -75.9839 100 -76.2974
101 -74.8087 102 -38.9305 103 -40.6620 104 -38.9644 105 -40.6235
106 -38.9447 107 -40.7101 108 -38.9695 109 -40.6957 110 -40.4740
111 -40.3030 112 -40.6089 113 -40.2471 114 -40.0561 115 -40.4611
116 -38.7153 117 -38.8632
E-fermi : -1.2979 XC(G=0): -6.1380 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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254 -3.2012 2.00000
255 -3.1725 2.00000
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259 -3.0835 2.00000
260 -3.0767 2.00000
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262 -3.0408 2.00000
263 -3.0237 2.00000
264 -3.0046 2.00000
265 -2.9780 2.00000
266 -2.9640 2.00000
267 -2.9321 2.00000
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270 -2.8359 2.00000
271 -2.7997 2.00000
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275 -2.6457 2.00000
276 -2.5620 2.00000
277 -2.5013 2.00000
278 -2.4442 2.00000
279 -2.4259 2.00000
280 -1.4661 1.99947
281 2.5406 -0.00000
282 3.1319 -0.00000
283 3.6366 -0.00000
284 4.0484 0.00000
285 4.3741 0.00000
286 4.4586 0.00000
287 4.4911 0.00000
288 4.5357 0.00000
289 4.6399 0.00000
290 4.8573 0.00000
291 4.8822 0.00000
292 5.1200 0.00000
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294 5.1907 0.00000
295 5.2365 0.00000
296 5.2941 0.00000
297 5.3721 0.00000
298 5.3905 0.00000
299 5.4628 0.00000
300 5.5133 0.00000
301 5.6238 0.00000
302 5.6559 0.00000
303 5.6671 0.00000
304 5.7738 0.00000
305 5.8634 0.00000
306 5.8988 0.00000
307 5.9964 0.00000
308 6.0141 0.00000
309 6.0869 0.00000
310 6.0929 0.00000
311 6.2087 0.00000
312 6.2226 0.00000
313 6.2350 0.00000
314 6.2746 0.00000
315 6.3322 0.00000
316 6.3479 0.00000
317 6.3705 0.00000
318 6.4215 0.00000
319 6.4406 0.00000
320 6.4982 0.00000
321 6.5436 0.00000
322 6.5780 0.00000
323 6.5975 0.00000
324 6.6359 0.00000
325 6.6412 0.00000
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327 6.6970 0.00000
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335 6.9112 0.00000
336 6.9377 0.00000
337 6.9966 0.00000
338 7.0257 0.00000
339 7.0622 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 -0.001 -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
13.355 -7.077 0.196 0.017 0.075 -0.080 -0.008 -0.033
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0.196 -0.115 5.979 0.060 -0.120 -1.968 -0.015 0.046
0.017 -0.011 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 57904.47535 57672.10364-69342.28642 -3.87765 394.55447 -202.35781
Hartree 67824.70195 67377.54460-57036.80474 34.99489 444.71429 -140.68297
E(xc) -2610.88311 -2609.56196 -2611.13201 0.80668 -0.26285 -0.51384
Local ************************118468.93386 -10.94574 -866.45615 310.41424
n-local -799.90948 -794.63618 -781.58749 -10.55900 -4.22775 1.78552
augment 334.98303 331.80706 330.15180 -0.11303 2.13712 1.84876
Kinetic 10527.38799 10475.67933 10448.63911 -2.87849 31.46656 26.37234
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.0833111 -24.7352678 -40.4886894 7.4276559 1.9256853 -3.1337697
in kB -12.3041119 -17.8153698 -29.1616399 5.3497070 1.3869587 -2.2570714
external PRESSURE = -19.7603739 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 0.739E+02 -.451E+01 -.104E+02 -.738E+02 -.471E+00 -.782E+00 -.191E-01 -.416E-04 -.831E-04 -.157E-03
0.234E+01 0.784E+01 0.232E+03 -.249E+01 -.763E+01 -.232E+03 0.815E-01 -.259E+00 -.309E+00 -.161E-04 -.757E-04 0.227E-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 0.563E-05 0.511E-04 -.141E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.476E+00 0.167E-06 -.446E-04 -.399E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.117E-05 -.460E-04 -.362E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.150E-04 -.931E-06 0.196E-04
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.307E-05 0.573E-04 -.687E-04
-.348E+02 0.381E+02 -.277E+02 0.407E+02 -.409E+02 0.234E+02 -.586E+01 0.285E+01 0.429E+01 0.527E-05 -.352E-04 0.227E-04
0.449E+02 0.545E+02 -.978E+02 -.507E+02 -.592E+02 0.946E+02 0.585E+01 0.463E+01 0.318E+01 -.524E-04 -.705E-04 0.266E-04
0.443E+02 -.786E+02 -.146E+03 -.489E+02 0.853E+02 0.145E+03 0.466E+01 -.684E+01 0.502E+00 -.544E-04 -.650E-04 0.842E-04
-.238E+02 0.758E+02 -.163E+03 0.263E+02 -.836E+02 0.164E+03 -.238E+01 0.781E+01 -.523E+00 -.269E-05 -.168E-04 0.259E-03
0.338E+02 0.241E+01 -.200E+03 -.379E+02 -.549E+01 0.206E+03 0.424E+01 0.312E+01 -.632E+01 -.513E-04 -.343E-04 0.372E-03
-.910E+02 0.257E+01 -.155E+03 0.990E+02 -.268E+01 0.155E+03 -.813E+01 0.211E+00 -.174E+00 0.548E-05 -.552E-05 0.141E-03
-.614E+02 -.312E+02 -.140E+03 0.689E+02 0.322E+02 0.141E+03 -.783E+01 -.108E+01 -.164E+01 -.181E-03 -.234E-04 0.793E-04
0.337E+02 -.600E+02 -.722E+02 -.352E+02 0.634E+02 0.650E+02 0.132E+01 -.344E+01 0.734E+01 -.821E-04 -.181E-04 0.281E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.613E+02 0.987E+02 0.995E-13 0.185E-12 0.225E-11 0.138E+03 0.614E+02 -.987E+02 -.384E-04 -.671E-03 0.284E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.030550 0.118774 0.058451
3.62532 1.19678 7.19420 -0.075668 -0.051444 -0.077369
2.91891 0.84890 14.23599 -0.028114 0.008011 0.009854
0.96230 3.86229 3.50492 -0.005547 -0.034331 -0.022689
0.89405 3.71081 10.83523 -0.014786 0.516456 -0.546251
3.40850 3.60253 5.35461 -0.014705 0.020933 -0.080095
3.35107 3.36385 12.56258 -0.080331 0.000050 0.050514
1.23929 6.13935 8.94711 -0.104770 -0.190448 0.234860
3.68274 6.07182 7.18273 -0.029577 -0.002156 0.042784
3.28910 5.75101 14.49450 0.006967 -0.038698 -0.032043
1.08982 8.71998 3.43246 -0.001127 -0.011888 -0.036623
0.84398 8.52481 10.85858 0.438286 -0.344885 -0.024508
3.48793 8.48349 5.35145 -0.014861 -0.034590 -0.084858
3.36668 8.15476 12.63216 -0.025664 -0.022810 0.074704
6.07189 1.67656 9.05853 0.024358 -0.035186 -0.219238
8.45604 0.95268 7.21879 0.071747 -0.031479 -0.111636
7.92059 1.20817 14.46385 0.015785 0.013718 0.002024
5.79779 3.58460 3.47826 0.035220 -0.017208 -0.014902
5.83046 4.12716 10.79817 -0.230414 0.871966 -0.179196
8.23616 3.37556 5.37470 0.018772 0.061364 -0.084556
8.16340 3.46040 12.56072 -0.016906 -0.007324 -0.011472
6.14379 6.60354 9.02142 -0.060975 -0.088976 0.113321
8.51838 5.88055 7.14556 0.063441 0.023417 0.029863
8.01030 6.38859 15.22152 -0.041378 -0.034339 -0.111231
5.86898 8.46188 3.45629 0.038222 -0.002282 0.005466
5.73321 9.00119 10.85066 0.377444 -0.673999 0.575636
8.33456 8.27454 5.30321 0.004791 0.001333 -0.108415
8.19397 8.35860 12.76030 0.023235 -0.007253 -0.030167
9.42021 3.77823 15.24940 -0.010352 -0.026106 0.033972
5.26274 2.09784 15.18605 -0.008615 0.075590 0.027574
5.60425 4.98302 16.26874 0.092318 -0.010988 -0.259212
0.68013 0.15666 2.41968 -0.010278 -0.016928 0.016918
0.77674 0.28839 10.27115 -0.082401 -0.046272 0.043377
2.92021 2.35439 6.28671 0.005558 0.005198 0.036884
2.90364 1.80608 12.90612 -0.011653 -0.039726 0.031297
1.48725 2.62644 2.51923 0.005890 0.037979 0.010470
1.50449 2.70336 9.72062 -0.033715 -0.183958 -0.094108
4.05737 4.77897 6.27447 0.024291 -0.074461 -0.010264
3.47736 4.24039 13.94124 0.070024 0.026278 -0.003243
4.51547 3.01862 4.31122 0.030971 -0.022540 0.010785
4.35234 3.66185 11.25916 -0.428587 -0.653524 1.139078
2.15280 4.25210 4.55288 -0.038856 0.019806 0.018644
1.92133 3.96645 12.02994 -0.004090 0.026140 -0.047898
2.58763 0.69299 8.34567 0.020664 -0.006883 -0.012056
1.44245 0.68537 14.90504 -0.010173 0.010399 0.006328
0.11914 1.41836 7.87318 -0.032338 0.019728 -0.015025
8.72043 2.26864 15.44362 0.024808 0.008489 -0.016770
0.47749 5.07869 2.56876 -0.005354 -0.014704 0.024589
0.67346 5.14452 10.10211 -0.280359 0.159793 -0.462243
2.98699 7.24018 6.28258 -0.013084 0.051143 -0.010435
3.75892 6.70560 13.24556 0.008057 -0.031512 -0.015385
1.59822 7.43957 2.49717 0.003648 0.000994 0.019163
1.38621 7.59228 9.65365 -0.055635 0.123877 -0.042189
4.09230 9.67716 6.28416 0.020435 -0.025126 0.024267
3.64322 9.19462 13.85014 0.001883 0.059030 -0.001230
4.62673 7.89546 4.34654 0.014083 0.004395 0.028860
4.26854 8.48829 11.32903 0.242556 0.006298 -0.161140
2.25809 9.11915 4.50065 -0.018236 0.026627 0.029675
1.81294 8.36092 12.16776 0.002010 0.035445 -0.011132
2.68258 5.63446 8.39551 0.067250 0.019500 -0.073124
0.26254 6.26723 7.65904 -0.017825 0.058748 -0.085543
9.01833 5.23978 15.93486 -0.041860 0.022992 -0.021637
5.41966 9.63397 2.44706 0.010999 -0.015051 0.009723
5.59094 0.79048 10.34187 0.077450 -0.060992 0.261430
7.94797 1.90773 6.00750 -0.025807 0.022248 0.042665
7.64159 1.98219 13.04486 -0.000851 -0.009951 0.007745
6.32127 2.31611 2.53522 -0.016755 0.021648 0.008443
6.40232 3.17232 9.60885 0.081828 -0.059896 0.197397
8.54868 4.34355 6.64167 -0.014122 -0.091066 -0.035376
9.00429 4.18858 13.72508 0.039087 0.014820 0.007051
9.48451 3.21744 4.35364 0.051081 -0.033598 0.000768
9.20524 3.18990 11.41077 1.063572 -0.324805 -1.715949
6.96219 3.95791 4.55639 -0.041566 0.012326 0.014135
6.86776 4.25597 12.05105 -0.008904 0.001517 -0.008281
7.37668 0.95853 8.42851 -0.091011 0.025531 0.085072
6.49282 0.97237 15.25192 -0.021466 -0.029011 -0.057191
4.93530 1.82047 7.91530 0.075968 0.014434 0.090919
3.80022 1.46449 15.48579 0.032474 -0.008135 -0.010269
5.38295 4.77343 2.47535 -0.004777 -0.002858 -0.006410
5.71103 5.65066 10.26152 -0.203901 0.065893 -0.347106
8.03299 6.78748 5.88898 -0.033453 0.041857 0.000949
8.22723 7.01837 13.70563 0.072161 -0.010667 0.021341
6.36138 7.17899 2.51733 0.011753 0.019810 0.011803
6.30128 8.10329 9.62575 -0.009323 0.131686 -0.044690
8.65088 9.21306 6.59520 0.010529 -0.022693 0.021460
8.62506 9.55203 13.91961 0.001704 0.052242 -0.027164
9.58184 8.14126 4.28272 0.061428 -0.025756 0.015219
9.10970 8.08260 11.38462 -0.661617 0.549586 1.580199
7.06457 8.87128 4.48811 -0.056374 0.041780 -0.002514
6.74189 8.83394 12.16445 0.027254 0.017372 0.030127
7.54638 6.06967 8.42733 -0.025406 -0.006908 -0.003715
6.60274 5.57562 15.10562 0.019013 -0.092640 -0.055570
5.05150 6.64868 7.82851 0.008830 0.023651 -0.044721
4.20597 5.74912 15.87273 -0.004739 0.055342 0.111642
5.50771 3.34806 16.18186 0.101206 0.059935 -0.072118
5.23537 2.56213 13.59795 0.032385 -0.067762 -0.003460
8.07396 7.56150 16.36626 -0.055537 -0.059228 -0.066388
1.20118 3.56805 15.75389 0.012736 -0.022754 -0.002025
1.80973 6.32880 14.86318 -0.065766 -0.066389 0.117646
6.27369 5.30414 17.74419 0.045662 0.047449 -0.229386
3.91303 6.01027 18.55536 -0.085503 0.336332 0.416850
0.98784 1.10046 2.51593 0.003634 -0.013984 -0.013039
1.92887 2.91052 1.70251 0.007754 -0.014414 -0.005799
0.91756 5.97300 2.56970 0.009869 0.008121 -0.011084
2.02938 7.68826 1.66312 0.000460 -0.016904 0.005952
5.75480 0.82636 2.53414 0.004027 -0.012441 -0.027444
6.69750 2.58163 1.68004 0.000215 -0.010350 0.002027
5.75744 5.69562 2.54052 0.013121 0.015001 -0.011105
6.75099 7.43171 1.66419 0.004978 -0.020717 0.005777
5.98497 2.19231 13.07901 0.007310 0.016193 -0.060394
0.75032 0.12729 14.49811 0.022926 -0.002038 -0.011883
7.51735 8.35335 16.27635 0.020663 -0.069428 -0.047649
1.46409 2.62688 15.80244 0.055364 -0.028522 0.012652
1.32731 5.94098 15.61713 0.095674 0.043197 0.022736
7.25040 5.27128 17.72877 -0.077506 0.096434 0.086652
4.86654 6.16210 18.73242 -0.333114 -0.160020 0.049179
3.78557 6.42987 17.68393 -0.180644 -0.027876 0.101698
-----------------------------------------------------------------------------------
total drift: 0.034614 0.068871 0.015619
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8088122794 eV
energy without entropy= -846.8204081202 energy(sigma->0) = -846.81267756
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
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 0.623 0.969 0.493 2.085
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.623 0.985 0.515 2.122
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.476 2.047
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.223
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.466 2.028
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.440 1.942
29 0.625 0.959 0.476 2.060
30 0.627 0.975 0.492 2.095
31 0.622 0.956 0.478 2.056
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 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
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 4.237
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 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.233 3.001 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 2.993 0.007 4.242
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 4.244
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 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
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 2.976 0.005 4.211
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 2.949 0.005 4.187
87 1.229 3.009 0.004 4.242
88 1.239 2.960 0.006 4.204
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 2.981 0.007 4.229
93 1.231 3.007 0.005 4.242
94 1.236 2.976 0.006 4.218
95 1.233 2.990 0.005 4.228
96 1.244 2.984 0.010 4.239
97 1.243 2.954 0.011 4.208
98 1.246 2.959 0.011 4.216
99 1.243 2.962 0.010 4.215
100 1.245 2.953 0.011 4.209
101 1.251 2.935 0.015 4.202
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.157
116 0.153 0.006 0.000 0.159
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.13 239.30 16.11 363.54
total amount of memory used by VASP MPI-rank0 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. 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): 1057.861
User time (sec): 866.923
System time (sec): 190.938
Elapsed time (sec): 1058.117
Maximum memory used (kb): 944836.
Average memory used (kb): N/A
Minor page faults: 313593
Major page faults: 0
Voluntary context switches: 22138