iterations/neb0_image04_iter81_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 03:54:50
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 0.619- 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 0.345 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 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.822 0.656 0.650- 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- 82 1.64 90 1.64 88 1.67 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 0.216 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.576 0.512 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 0.858 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 0.204 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 1.57 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 0.980 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 1.67
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 0.431 0.591 0.677- 31 1.65 10 1.66
95 0.566 0.344 0.691- 30 1.62 31 1.64
96 0.537 0.262 0.580- 110 0.98 30 1.65
97 0.828 0.776 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 0.635- 114 0.97 10 1.63
100 0.645 0.546 0.757- 115 0.97 31 1.65
101 0.401 0.616 0.792- 116 0.98 117 0.98
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.614 0.225 0.558- 96 0.98
111 0.077 0.013 0.619- 45 0.98
112 0.772 0.857 0.695- 97 0.97
113 0.151 0.270 0.675- 98 0.98
114 0.137 0.610 0.667- 99 0.97
115 0.745 0.541 0.757- 100 0.97
116 0.498 0.632 0.800- 101 0.98
117 0.384 0.661 0.756- 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
0.299434260 0.087261750 0.607623240
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343826780 0.345255840 0.536231640
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.337524620 0.590307890 0.618569410
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345286370 0.836797740 0.539216130
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812780220 0.124052800 0.617394290
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837747080 0.355212700 0.536112180
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.822387200 0.655573480 0.649552920
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840881190 0.857627460 0.544622310
0.966792840 0.387806060 0.650977790
0.540099880 0.215579620 0.648237720
0.575977770 0.511751630 0.694319280
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.297746630 0.185375130 0.550903390
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357057530 0.434946290 0.595187290
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.197214020 0.407120700 0.513484110
0.265553040 0.071117070 0.356231120
0.148024530 0.070235560 0.636207120
0.012226590 0.145558030 0.336063180
0.894916160 0.232791440 0.659238780
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385426970 0.687997590 0.565199330
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.373770850 0.943647480 0.591251560
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185876750 0.858243860 0.519354300
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925253780 0.537715550 0.680228470
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784125020 0.203639170 0.556908200
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.924242050 0.429962410 0.585803430
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704763600 0.436769570 0.514379390
0.757023620 0.098367930 0.359767150
0.666113430 0.099881400 0.650944910
0.506479600 0.186823210 0.337860890
0.389847570 0.150702540 0.660900730
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.844502540 0.720319400 0.584952940
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.885296670 0.980412480 0.594126730
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691891030 0.906555450 0.519243650
0.774439330 0.622893030 0.359716800
0.677630190 0.571759250 0.644384440
0.518404930 0.682313640 0.334156250
0.431470090 0.590946300 0.677490370
0.565799680 0.343926540 0.690609060
0.536995390 0.262496930 0.580364390
0.828266470 0.775538540 0.698545800
0.123446890 0.366168380 0.672469770
0.185848510 0.649188790 0.634526850
0.644601800 0.545973570 0.756915090
0.401131370 0.616057960 0.792354410
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
0.613988800 0.225075890 0.558174430
0.076933490 0.013014520 0.618828100
0.771700370 0.857140700 0.694623740
0.150576240 0.269563840 0.674533200
0.137169210 0.609713810 0.666927770
0.744514340 0.541282970 0.756523270
0.498138700 0.632311160 0.799992150
0.384316730 0.660510900 0.755626120
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
0.29943426 0.08726175 0.60762324
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34382678 0.34525584 0.53623164
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33752462 0.59030789 0.61856941
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34528637 0.83679774 0.53921613
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81278022 0.12405280 0.61739429
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83774708 0.35521270 0.53611218
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82238720 0.65557348 0.64955292
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84088119 0.85762746 0.54462231
0.96679284 0.38780606 0.65097779
0.54009988 0.21557962 0.64823772
0.57597777 0.51175163 0.69431928
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.29774663 0.18537513 0.55090339
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35705753 0.43494629 0.59518729
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19721402 0.40712070 0.51348411
0.26555304 0.07111707 0.35623112
0.14802453 0.07023556 0.63620712
0.01222659 0.14555803 0.33606318
0.89491616 0.23279144 0.65923878
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38542697 0.68799759 0.56519933
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37377085 0.94364748 0.59125156
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18587675 0.85824386 0.51935430
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92525378 0.53771555 0.68022847
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78412502 0.20363917 0.55690820
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92424205 0.42996241 0.58580343
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70476360 0.43676957 0.51437939
0.75702362 0.09836793 0.35976715
0.66611343 0.09988140 0.65094491
0.50647960 0.18682321 0.33786089
0.38984757 0.15070254 0.66090073
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84450254 0.72031940 0.58495294
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88529667 0.98041248 0.59412673
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69189103 0.90655545 0.51924365
0.77443933 0.62289303 0.35971680
0.67763019 0.57175925 0.64438444
0.51840493 0.68231364 0.33415625
0.43147009 0.59094630 0.67749037
0.56579968 0.34392654 0.69060906
0.53699539 0.26249693 0.58036439
0.82826647 0.77553854 0.69854580
0.12344689 0.36616838 0.67246977
0.18584851 0.64918879 0.63452685
0.64460180 0.54597357 0.75691509
0.40113137 0.61605796 0.79235441
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
0.61398880 0.22507589 0.55817443
0.07693349 0.01301452 0.61882810
0.77170037 0.85714070 0.69462374
0.15057624 0.26956384 0.67453320
0.13716921 0.60971381 0.66692777
0.74451434 0.54128297 0.75652327
0.49813870 0.63231116 0.79999215
0.38431673 0.66051090 0.75562612
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.91778325 0.85030642 14.23520283
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35035817 3.36428339 12.56266327
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.28894791 5.75214898 14.49164620
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36458088 8.15402495 12.63258294
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91999055 1.20881018 14.46411586
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.16327563 3.46130622 12.55986460
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
8.01360404 6.38811777 15.21751795
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.19381540 8.35699641 12.75923720
9.42073881 3.77890635 15.25089935
5.26290606 2.10067680 15.18670587
5.61251170 4.98667164 16.26628991
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.90133844 1.80635459 12.90638833
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47928283 4.23825583 13.94385737
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.92171652 3.96711438 12.02974141
2.58763380 0.69298749 8.34566869
1.44239839 0.68439777 14.90485682
0.11913981 1.41836402 7.87318064
8.72034944 2.26839428 15.44443518
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.75572373 6.70406868 13.24130904
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.64214277 9.19520301 13.85165235
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81124253 8.36300281 12.16726635
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01596891 5.23967239 15.93617492
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64076511 1.98432524 13.04706710
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
9.00611029 4.18969131 13.72401530
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86744204 4.25602246 12.05071575
7.37668040 0.95852859 8.42850966
6.49082242 0.97327632 15.25012905
4.93529930 1.82046514 7.91529682
3.79879947 1.46849377 15.48337081
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.22910299 7.01902274 13.70409029
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62661405 9.55345294 13.91901091
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74200760 8.83376640 12.16467407
7.54638465 6.06966901 8.42733008
6.60304541 5.57140509 15.09643246
5.05150353 6.64868245 7.82850569
4.20438263 5.75836985 15.87202759
5.51333314 3.35133026 16.17936806
5.23265492 2.55785408 13.59659121
8.07089353 7.55709571 16.36530747
1.20290600 3.56806187 15.75440658
1.81096735 6.32590331 14.86549199
6.28120621 5.32014118 17.73276452
3.90875243 6.00306590 18.56302556
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
5.98290334 2.19321150 13.07673193
0.74966455 0.12681765 14.49770670
7.51969535 8.35225327 16.27342270
1.46726307 2.62671632 15.80274796
1.33662068 5.94124647 15.62457038
7.25478597 5.27443447 17.72358508
4.85402290 6.16144228 18.74196009
3.74490520 6.43622957 17.70256694
--------------------------------------------------------------------------------------------------------
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) : 0.4236778E+04 (-0.2386606E+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 = 46249.92175512
-Hartree energ DENC = -76354.95106138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08892986
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01137396
eigenvalues EBANDS = -1931.33003661
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.77812944 eV
energy without entropy = 4236.78950340 energy(sigma->0) = 4236.78192076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4665507E+04 (-0.4568389E+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 = 46249.92175512
-Hartree energ DENC = -76354.95106138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08892986
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01832345
eigenvalues EBANDS = -6596.86630266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.72843920 eV
energy without entropy = -428.74676265 energy(sigma->0) = -428.73454702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141895E+03 (-0.5119503E+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 = 46249.92175512
-Hartree energ DENC = -76354.95106138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08892986
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01201782
eigenvalues EBANDS = -7111.04948613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.91792831 eV
energy without entropy = -942.92994612 energy(sigma->0) = -942.92193424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1232941E+02 (-0.1228264E+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 = 46249.92175512
-Hartree energ DENC = -76354.95106138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08892986
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01199193
eigenvalues EBANDS = -7123.37887107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.24733913 eV
energy without entropy = -955.25933106 energy(sigma->0) = -955.25133644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4054931E+00 (-0.4049490E+00)
number of electron 559.9999686 magnetization
augmentation part 51.8827881 magnetization
Broyden mixing:
rms(total) = 0.81218E+01 rms(broyden)= 0.81162E+01
rms(prec ) = 0.84334E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.92175512
-Hartree energ DENC = -76354.95106138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08892986
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01197617
eigenvalues EBANDS = -7123.78434839
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.65283221 eV
energy without entropy = -955.66480838 energy(sigma->0) = -955.65682427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080034E+03 (-0.4704529E+02)
number of electron 559.9999740 magnetization
augmentation part 42.2430392 magnetization
Broyden mixing:
rms(total) = 0.37619E+01 rms(broyden)= 0.37596E+01
rms(prec ) = 0.37946E+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 = 46249.92175512
-Hartree energ DENC = -77659.49753816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.98138798
PAW double counting = 45898.39900378 -45501.75165672
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5771.43115131
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64943245 eV
energy without entropy = -847.66102830 energy(sigma->0) = -847.65329774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4576537E+00 (-0.1443155E+01)
number of electron 559.9999742 magnetization
augmentation part 41.5620778 magnetization
Broyden mixing:
rms(total) = 0.14609E+01 rms(broyden)= 0.14607E+01
rms(prec ) = 0.14889E+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 = 46249.92175512
-Hartree energ DENC = -77868.52545175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.12707155
PAW double counting = 65547.53377801 -65150.55510800
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5573.42259053
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19177878 eV
energy without entropy = -847.20337461 energy(sigma->0) = -847.19564406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3348259E+00 (-0.9659849E-01)
number of electron 559.9999741 magnetization
augmentation part 41.7760179 magnetization
Broyden mixing:
rms(total) = 0.59327E+00 rms(broyden)= 0.59325E+00
rms(prec ) = 0.61063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
1.0863 1.0863 2.4988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.92175512
-Hartree energ DENC = -77966.25826395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.07824601
PAW double counting = 75561.42281255 -75164.49569752
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.25457197
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85695293 eV
energy without entropy = -846.86854876 energy(sigma->0) = -846.86081820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.5026863E-01 (-0.4085426E-01)
number of electron 559.9999742 magnetization
augmentation part 41.7005770 magnetization
Broyden mixing:
rms(total) = 0.85275E-01 rms(broyden)= 0.85229E-01
rms(prec ) = 0.96154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
2.5213 1.0376 1.0376 1.4070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.92175512
-Hartree energ DENC = -78091.86549006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.98839290
PAW double counting = 83388.13745845 -82991.78200458
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5358.93556296
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80668430 eV
energy without entropy = -846.81828013 energy(sigma->0) = -846.81054958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4855017E-02 (-0.7284266E-02)
number of electron 559.9999742 magnetization
augmentation part 41.6575254 magnetization
Broyden mixing:
rms(total) = 0.59354E-01 rms(broyden)= 0.59324E-01
rms(prec ) = 0.67778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3814
2.5546 1.6535 1.0262 1.0262 0.6464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.92175512
-Hartree energ DENC = -78115.94519957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54784661
PAW double counting = 82963.62997349 -82567.23794009
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5335.45674171
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81153931 eV
energy without entropy = -846.82313515 energy(sigma->0) = -846.81540459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1003349E-02 (-0.6547235E-03)
number of electron 559.9999742 magnetization
augmentation part 41.6712095 magnetization
Broyden mixing:
rms(total) = 0.33987E-01 rms(broyden)= 0.33984E-01
rms(prec ) = 0.43061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
2.4996 2.2470 1.0343 1.0343 1.0138 1.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.92175512
-Hartree energ DENC = -78126.95955964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65160240
PAW double counting = 82758.00495478 -82361.53235073
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5324.62570474
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81053596 eV
energy without entropy = -846.82213180 energy(sigma->0) = -846.81440124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.9481329E-04 (-0.7289430E-03)
number of electron 559.9999742 magnetization
augmentation part 41.6714158 magnetization
Broyden mixing:
rms(total) = 0.11908E-01 rms(broyden)= 0.11895E-01
rms(prec ) = 0.21196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4979
2.9312 2.5223 1.1453 1.1453 0.9048 0.9180 0.9180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.92175512
-Hartree energ DENC = -78145.09570324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79883962
PAW double counting = 82429.60633716 -82033.06681753
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5306.70380875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81063078 eV
energy without entropy = -846.82222662 energy(sigma->0) = -846.81449606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.2692177E-02 (-0.4439815E-03)
number of electron 559.9999742 magnetization
augmentation part 41.6768075 magnetization
Broyden mixing:
rms(total) = 0.13749E-01 rms(broyden)= 0.13743E-01
rms(prec ) = 0.18007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
3.1273 2.5427 1.1408 1.1408 1.1428 1.1428 0.8856 0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.92175512
-Hartree energ DENC = -78158.29568125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87013258
PAW double counting = 82332.08790369 -81935.49918452
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5293.62701540
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81332295 eV
energy without entropy = -846.82491880 energy(sigma->0) = -846.81718823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3784257E-02 (-0.3016160E-03)
number of electron 559.9999742 magnetization
augmentation part 41.6761704 magnetization
Broyden mixing:
rms(total) = 0.96974E-02 rms(broyden)= 0.96888E-02
rms(prec ) = 0.12631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5899
3.4601 2.4276 2.2115 1.1283 1.1283 0.9226 1.0176 1.0065 1.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.92175512
-Hartree energ DENC = -78166.19822939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89946867
PAW double counting = 82377.91017927 -81981.31935730
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5285.75969041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81710721 eV
energy without entropy = -846.82870305 energy(sigma->0) = -846.82097249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4683036E-02 (-0.1177862E-03)
number of electron 559.9999742 magnetization
augmentation part 41.6742566 magnetization
Broyden mixing:
rms(total) = 0.35988E-02 rms(broyden)= 0.35929E-02
rms(prec ) = 0.55418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7070
4.7963 2.7595 2.4876 1.0779 1.0779 1.0810 1.0810 0.9081 0.9081 0.8926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.92175512
-Hartree energ DENC = -78175.21776256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93521297
PAW double counting = 82480.51619804 -82083.93284190
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.77311874
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82179025 eV
energy without entropy = -846.83338609 energy(sigma->0) = -846.82565553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2225478E-02 (-0.4496660E-04)
number of electron 559.9999742 magnetization
augmentation part 41.6727435 magnetization
Broyden mixing:
rms(total) = 0.37278E-02 rms(broyden)= 0.37265E-02
rms(prec ) = 0.44481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7136
5.3193 2.8074 2.4816 1.0144 1.0144 1.0441 1.0441 1.1370 1.1370 0.8928
0.9574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.92175512
-Hartree energ DENC = -78179.84459498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94287763
PAW double counting = 82495.99240488 -82099.41316661
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5272.15205859
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82401573 eV
energy without entropy = -846.83561157 energy(sigma->0) = -846.82788101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1167848E-02 (-0.2048489E-04)
number of electron 559.9999742 magnetization
augmentation part 41.6728634 magnetization
Broyden mixing:
rms(total) = 0.24740E-02 rms(broyden)= 0.24723E-02
rms(prec ) = 0.29701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7268
5.6525 2.8013 2.4548 1.3561 1.3561 0.9995 0.9995 1.2510 1.0566 1.0566
0.8687 0.8687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.92175512
-Hartree energ DENC = -78181.13843206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93833104
PAW double counting = 82481.02754049 -82084.44907437
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.85407063
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82518357 eV
energy without entropy = -846.83677942 energy(sigma->0) = -846.82904886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) :-0.7693957E-03 (-0.2910783E-05)
number of electron 559.9999742 magnetization
augmentation part 41.6731292 magnetization
Broyden mixing:
rms(total) = 0.13295E-02 rms(broyden)= 0.13292E-02
rms(prec ) = 0.17207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8726
6.8907 3.2123 2.5563 2.4694 0.9721 0.9721 1.1900 1.1900 1.0445 1.0445
0.8896 0.9561 0.9561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.92175512
-Hartree energ DENC = -78181.86271565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93464890
PAW double counting = 82469.12843925 -82072.55047756
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.12636987
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82595297 eV
energy without entropy = -846.83754881 energy(sigma->0) = -846.82981825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.5856475E-03 (-0.4021997E-05)
number of electron 559.9999742 magnetization
augmentation part 41.6734678 magnetization
Broyden mixing:
rms(total) = 0.74202E-03 rms(broyden)= 0.74141E-03
rms(prec ) = 0.89254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8664
7.1300 3.4502 2.6018 2.4853 1.2608 1.2608 0.9951 0.9951 1.0230 1.0230
0.8718 0.8718 1.0802 1.0802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.92175512
-Hartree energ DENC = -78182.62598829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93221926
PAW double counting = 82463.31523963 -82066.73818263
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.36034855
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82653862 eV
energy without entropy = -846.83813446 energy(sigma->0) = -846.83040390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.1092441E-03 (-0.3167459E-05)
number of electron 559.9999742 magnetization
augmentation part 41.6731665 magnetization
Broyden mixing:
rms(total) = 0.66283E-03 rms(broyden)= 0.66172E-03
rms(prec ) = 0.73743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8269
7.3741 3.5976 2.7948 2.4793 1.2983 1.2983 0.9903 0.9903 1.1166 1.1166
0.9177 0.9177 0.9698 0.8119 0.7311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.92175512
-Hartree energ DENC = -78182.76768350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93505318
PAW double counting = 82464.77846001 -82068.20146602
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.22153350
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82664786 eV
energy without entropy = -846.83824371 energy(sigma->0) = -846.83051314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3922388E-04 (-0.3537053E-06)
number of electron 559.9999742 magnetization
augmentation part 41.6733095 magnetization
Broyden mixing:
rms(total) = 0.60100E-03 rms(broyden)= 0.60095E-03
rms(prec ) = 0.64678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8356
7.4726 3.7939 2.8134 2.4625 1.6725 1.2575 1.2575 1.0599 1.0599 0.8656
0.8856 0.8856 0.9693 0.9693 0.9724 0.9724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.92175512
-Hartree energ DENC = -78182.81329567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93491853
PAW double counting = 82464.18881263 -82067.61071500
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.17692954
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82668709 eV
energy without entropy = -846.83828293 energy(sigma->0) = -846.83055237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2076975E-04 (-0.2136999E-06)
number of electron 559.9999742 magnetization
augmentation part 41.6733574 magnetization
Broyden mixing:
rms(total) = 0.28624E-03 rms(broyden)= 0.28614E-03
rms(prec ) = 0.31756E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9146
7.9235 4.7399 2.9402 2.4944 2.2099 1.2701 1.2701 0.9972 0.9972 1.0320
1.0320 1.0086 1.0086 0.8597 0.8597 0.9524 0.9524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.92175512
-Hartree energ DENC = -78182.84757669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93536825
PAW double counting = 82466.31287716 -82069.73418092
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.14371761
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82670786 eV
energy without entropy = -846.83830370 energy(sigma->0) = -846.83057314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.7426570E-05 (-0.1663767E-06)
number of electron 559.9999742 magnetization
augmentation part 41.6733574 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.92175512
-Hartree energ DENC = -78182.89524840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93593694
PAW double counting = 82466.84510232 -82070.26614724
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.09688085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82671528 eV
energy without entropy = -846.83831113 energy(sigma->0) = -846.83058056
--------------------------------------------------------------------------------------------------------
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 -90.3074 2 -90.2952 3 -90.2075 4 -89.9522 5 -90.0469
6 -90.2169 7 -90.3885 8 -90.1658 9 -90.2335 10 -90.1340
11 -89.9280 12 -90.4316 13 -90.2055 14 -90.3284 15 -90.4491
16 -90.2772 17 -91.1894 18 -89.9662 19 -90.3852 20 -90.1885
21 -90.4674 22 -90.2304 23 -90.1642 24 -90.6595 25 -89.9488
26 -90.5793 27 -90.1838 28 -91.1957 29 -90.7809 30 -90.6465
31 -90.5059 32 -75.4450 33 -76.3347 34 -76.1471 35 -75.9793
36 -76.4545 37 -76.1068 38 -76.1376 39 -75.8765 40 -76.0583
41 -76.2324 42 -76.0667 43 -75.6784 44 -76.1904 45 -76.2869
46 -76.1945 47 -76.7451 48 -75.4690 49 -75.9673 50 -76.0972
51 -76.1634 52 -76.4273 53 -76.1744 54 -76.1556 55 -76.1813
56 -76.0481 57 -76.3222 58 -76.0489 59 -76.3484 60 -76.1083
61 -76.0610 62 -76.5303 63 -75.4754 64 -76.5064 65 -76.1299
66 -76.9289 67 -76.5073 68 -76.4189 69 -76.1111 70 -76.6037
71 -76.0693 72 -76.3593 73 -76.0533 74 -76.5314 75 -76.2675
76 -76.7729 77 -76.2841 78 -76.3535 79 -75.4945 80 -76.0934
81 -76.0838 82 -76.5394 83 -76.4938 84 -76.2331 85 -76.1562
86 -76.9431 87 -76.0472 88 -76.5213 89 -76.0378 90 -76.4927
91 -76.1692 92 -76.1314 93 -76.1794 94 -76.1967 95 -76.5285
96 -76.5453 97 -76.3535 98 -76.3509 99 -75.9833 100 -76.3079
101 -74.8239 102 -38.9318 103 -40.6635 104 -38.9657 105 -40.6252
106 -38.9460 107 -40.7117 108 -38.9709 109 -40.6975 110 -40.4666
111 -40.2854 112 -40.6097 113 -40.2334 114 -40.0767 115 -40.5049
116 -38.8120 117 -38.8499
E-fermi : -1.3104 XC(G=0): -6.1381 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.8399 2.00000
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207 -4.2685 2.00000
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250 -3.2855 2.00000
251 -3.2510 2.00000
252 -3.2415 2.00000
253 -3.2190 2.00000
254 -3.2012 2.00000
255 -3.1674 2.00000
256 -3.1359 2.00000
257 -3.1260 2.00000
258 -3.1192 2.00000
259 -3.0825 2.00000
260 -3.0757 2.00000
261 -3.0541 2.00000
262 -3.0388 2.00000
263 -3.0211 2.00000
264 -3.0043 2.00000
265 -2.9761 2.00000
266 -2.9630 2.00000
267 -2.9265 2.00000
268 -2.8905 2.00000
269 -2.8605 2.00000
270 -2.8334 2.00000
271 -2.7969 2.00000
272 -2.7282 2.00000
273 -2.6932 2.00000
274 -2.6618 2.00000
275 -2.6417 2.00000
276 -2.5629 2.00000
277 -2.5018 2.00000
278 -2.4377 2.00000
279 -2.4266 2.00000
280 -1.4785 1.99944
281 2.5448 -0.00000
282 3.1310 -0.00000
283 3.6378 -0.00000
284 4.0534 0.00000
285 4.3758 0.00000
286 4.4565 0.00000
287 4.4886 0.00000
288 4.5372 0.00000
289 4.6452 0.00000
290 4.8606 0.00000
291 4.8808 0.00000
292 5.1211 0.00000
293 5.1611 0.00000
294 5.1924 0.00000
295 5.2372 0.00000
296 5.2956 0.00000
297 5.3732 0.00000
298 5.3915 0.00000
299 5.4610 0.00000
300 5.5135 0.00000
301 5.6267 0.00000
302 5.6593 0.00000
303 5.6716 0.00000
304 5.7822 0.00000
305 5.8678 0.00000
306 5.9016 0.00000
307 5.9964 0.00000
308 6.0183 0.00000
309 6.0890 0.00000
310 6.0979 0.00000
311 6.2089 0.00000
312 6.2239 0.00000
313 6.2357 0.00000
314 6.2806 0.00000
315 6.3343 0.00000
316 6.3513 0.00000
317 6.3744 0.00000
318 6.4238 0.00000
319 6.4426 0.00000
320 6.4977 0.00000
321 6.5471 0.00000
322 6.5841 0.00000
323 6.5982 0.00000
324 6.6352 0.00000
325 6.6446 0.00000
326 6.6587 0.00000
327 6.6986 0.00000
328 6.7634 0.00000
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330 6.8019 0.00000
331 6.8196 0.00000
332 6.8493 0.00000
333 6.8743 0.00000
334 6.8890 0.00000
335 6.9154 0.00000
336 6.9372 0.00000
337 6.9986 0.00000
338 7.0249 0.00000
339 7.0667 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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5 -21.6744 2.00000
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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 37.412 -0.003 -0.000 -0.002 -0.006 -0.001 -0.003
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-0.004 -0.006 7.988 -0.000 0.000 14.908 -0.001 0.000
-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.907 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.908
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.196 0.016 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
0.016 -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 57925.06191 57686.86790-69362.19685 -1.90334 393.54356 -202.11555
Hartree 67847.31928 67393.87710-57058.21024 37.29724 444.61880 -142.28833
E(xc) -2610.88349 -2609.56044 -2611.15398 0.79995 -0.26365 -0.49244
Local ************************118510.02819 -15.69395 -865.56674 312.67789
n-local -800.23508 -794.76070 -781.50572 -10.51686 -4.26824 1.71227
augment 335.01575 331.80366 330.19202 -0.08389 2.14016 1.79280
Kinetic 10527.52839 10475.28724 10448.89120 -2.36331 31.40333 25.36306
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1373485 -24.8939329 -40.3581959 7.5358373 1.6072228 -3.3503042
in kB -12.3430319 -17.9296470 -29.0676530 5.4276238 1.1575888 -2.4130286
external PRESSURE = -19.7801106 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 -.470E+00 -.779E+00 -.209E-01 -.337E-04 -.822E-04 -.156E-03
0.233E+01 0.784E+01 0.232E+03 -.249E+01 -.764E+01 -.232E+03 0.816E-01 -.260E+00 -.311E+00 -.255E-04 -.824E-04 0.229E-03
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0.241E+01 -.909E+01 0.508E+03 -.274E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.146E+01 0.121E-03 -.251E-04 0.186E-03
0.180E+02 -.108E+01 -.764E+02 -.151E+02 0.233E+01 0.771E+02 -.287E+01 -.727E+00 -.118E+01 -.159E-03 -.952E-04 -.375E-03
0.816E+01 0.296E+00 0.376E+03 -.798E+01 -.113E+00 -.376E+03 -.195E+00 -.162E+00 0.287E+00 -.711E-04 -.393E-04 0.420E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.157E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.169E-05 0.454E-04 -.119E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.476E+00 0.555E-05 -.293E-04 0.594E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.440E-05 -.533E-04 -.133E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.903E-05 0.161E-04 0.295E-04
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.195E-05 0.528E-04 -.483E-04
-.351E+02 0.379E+02 -.275E+02 0.410E+02 -.407E+02 0.231E+02 -.589E+01 0.283E+01 0.432E+01 -.128E-04 -.275E-04 0.363E-04
0.448E+02 0.545E+02 -.979E+02 -.507E+02 -.591E+02 0.947E+02 0.585E+01 0.462E+01 0.318E+01 -.618E-04 -.744E-04 0.205E-04
0.439E+02 -.790E+02 -.146E+03 -.485E+02 0.858E+02 0.145E+03 0.462E+01 -.687E+01 0.519E+00 -.572E-04 -.614E-04 0.759E-04
-.238E+02 0.757E+02 -.163E+03 0.262E+02 -.834E+02 0.164E+03 -.238E+01 0.779E+01 -.520E+00 -.244E-06 -.368E-04 0.258E-03
0.336E+02 0.234E+01 -.201E+03 -.377E+02 -.544E+01 0.207E+03 0.420E+01 0.312E+01 -.640E+01 -.659E-04 -.508E-04 0.402E-03
-.911E+02 0.362E+01 -.155E+03 0.993E+02 -.384E+01 0.156E+03 -.821E+01 0.317E+00 -.224E+00 0.118E-04 -.773E-05 0.131E-03
-.622E+02 -.314E+02 -.139E+03 0.701E+02 0.325E+02 0.141E+03 -.801E+01 -.115E+01 -.172E+01 -.196E-03 -.293E-04 0.684E-04
0.364E+02 -.602E+02 -.725E+02 -.380E+02 0.636E+02 0.655E+02 0.163E+01 -.351E+01 0.720E+01 -.767E-04 -.312E-04 0.278E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.616E+02 0.986E+02 -.114E-12 -.661E-12 0.796E-12 0.137E+03 0.617E+02 -.987E+02 -.823E-04 -.869E-03 0.292E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.029571 0.115385 0.061896
3.62532 1.19678 7.19420 -0.075518 -0.051550 -0.074598
2.91778 0.85031 14.23520 -0.010199 -0.013441 0.022149
0.96230 3.86229 3.50492 -0.005659 -0.034508 -0.020529
0.89405 3.71081 10.83523 -0.011428 0.516595 -0.544148
3.40850 3.60253 5.35461 -0.014757 0.020629 -0.077796
3.35036 3.36428 12.56266 -0.045039 -0.022628 0.082998
1.23929 6.13935 8.94711 -0.104076 -0.190214 0.234976
3.68274 6.07182 7.18273 -0.028987 -0.002011 0.044871
3.28895 5.75215 14.49165 0.102818 -0.116565 0.070263
1.08982 8.71998 3.43246 -0.001258 -0.011967 -0.034333
0.84398 8.52481 10.85858 0.412017 -0.332020 -0.055395
3.48793 8.48349 5.35145 -0.014850 -0.034539 -0.082465
3.36458 8.15402 12.63258 0.011785 0.073919 0.049217
6.07189 1.67656 9.05853 0.023490 -0.035543 -0.216087
8.45604 0.95268 7.21879 0.071750 -0.031233 -0.109047
7.91999 1.20881 14.46412 0.018418 -0.001059 0.005739
5.79779 3.58460 3.47826 0.035000 -0.017366 -0.012582
5.83046 4.12716 10.79817 -0.245558 0.870423 -0.186504
8.23616 3.37556 5.37470 0.018619 0.060799 -0.082397
8.16328 3.46131 12.55986 -0.002892 -0.013204 0.052075
6.14379 6.60354 9.02142 -0.062781 -0.088737 0.116226
8.51838 5.88055 7.14556 0.063015 0.023468 0.031574
8.01360 6.38812 15.21752 -0.187969 -0.109754 -0.095238
5.86898 8.46188 3.45629 0.038033 -0.002356 0.007833
5.73321 9.00119 10.85066 0.365471 -0.676276 0.584870
8.33456 8.27454 5.30321 0.004678 0.001233 -0.106147
8.19382 8.35700 12.75924 0.037902 0.091152 -0.027128
9.42074 3.77891 15.25090 -0.004367 -0.056881 -0.025721
5.26291 2.10068 15.18671 -0.034792 0.047234 -0.027115
5.61251 4.98667 16.26629 -0.265042 0.098202 -0.412989
0.68013 0.15666 2.41968 -0.010430 -0.016846 0.016286
0.77674 0.28839 10.27115 -0.084321 -0.044118 0.037716
2.92021 2.35439 6.28671 0.005333 0.005759 0.035859
2.90134 1.80635 12.90639 -0.018318 -0.010294 -0.010726
1.48725 2.62644 2.51923 0.005828 0.037595 0.009905
1.50449 2.70336 9.72062 -0.034075 -0.181916 -0.091906
4.05737 4.77897 6.27447 0.024024 -0.075040 -0.011094
3.47928 4.23826 13.94386 0.052343 0.060377 -0.035061
4.51547 3.01862 4.31122 0.031379 -0.022591 0.009848
4.35234 3.66185 11.25916 -0.433007 -0.652790 1.140943
2.15280 4.25210 4.55288 -0.039538 0.019781 0.017748
1.92172 3.96711 12.02974 -0.021450 0.037863 -0.052604
2.58763 0.69299 8.34567 0.020952 -0.006601 -0.013261
1.44240 0.68440 14.90486 -0.032251 0.007524 0.014234
0.11914 1.41836 7.87318 -0.033023 0.020068 -0.016257
8.72035 2.26839 15.44444 0.036967 0.037959 -0.011642
0.47749 5.07869 2.56876 -0.005511 -0.014542 0.024009
0.67346 5.14452 10.10211 -0.281408 0.159853 -0.461980
2.98699 7.24018 6.28258 -0.013344 0.051425 -0.011247
3.75572 6.70407 13.24131 0.008585 -0.033688 -0.033355
1.59822 7.43957 2.49717 0.003614 0.000618 0.018539
1.38621 7.59228 9.65365 -0.055197 0.122233 -0.040863
4.09230 9.67716 6.28416 0.020243 -0.025911 0.023177
3.64214 9.19520 13.85165 -0.004780 0.004159 -0.050266
4.62673 7.89546 4.34654 0.014482 0.004285 0.027879
4.26854 8.48829 11.32903 0.214244 -0.000522 -0.126339
2.25809 9.11915 4.50065 -0.018944 0.026531 0.028690
1.81124 8.36300 12.16727 0.040095 0.022713 0.025705
2.68258 5.63446 8.39551 0.066804 0.019369 -0.073492
0.26254 6.26723 7.65904 -0.018134 0.058594 -0.085794
9.01597 5.23967 15.93617 -0.006854 -0.008798 -0.019588
5.41966 9.63397 2.44706 0.010854 -0.014950 0.009044
5.59094 0.79048 10.34187 0.079798 -0.060028 0.260102
7.94797 1.90773 6.00750 -0.025999 0.022740 0.041678
7.64077 1.98433 13.04707 0.005144 0.004458 -0.026243
6.32127 2.31611 2.53522 -0.016796 0.021264 0.007838
6.40232 3.17232 9.60885 0.082701 -0.060548 0.196166
8.54868 4.34355 6.64167 -0.014233 -0.091467 -0.036055
9.00611 4.18969 13.72402 0.041706 0.000165 0.052605
9.48451 3.21744 4.35364 0.051457 -0.033534 -0.000087
9.20524 3.18990 11.41077 1.072243 -0.328756 -1.730866
6.96219 3.95791 4.55639 -0.042196 0.012308 0.013210
6.86744 4.25602 12.05072 -0.008335 0.009760 -0.006041
7.37668 0.95853 8.42851 -0.090232 0.025236 0.083818
6.49082 0.97328 15.25013 0.005205 -0.039143 -0.037658
4.93530 1.82047 7.91530 0.075242 0.014267 0.089724
3.79880 1.46849 15.48337 0.051336 0.004146 0.031005
5.38295 4.77343 2.47535 -0.004891 -0.002686 -0.007080
5.71103 5.65066 10.26152 -0.203150 0.067848 -0.349464
8.03299 6.78748 5.88898 -0.033568 0.042105 0.000196
8.22910 7.01902 13.70409 0.083809 -0.035481 0.018990
6.36138 7.17899 2.51733 0.011701 0.019410 0.011157
6.30128 8.10329 9.62575 -0.007298 0.130935 -0.045784
8.65088 9.21306 6.59520 0.010371 -0.023470 0.020445
8.62661 9.55345 13.91901 -0.023601 0.023507 -0.042485
9.58184 8.14126 4.28272 0.061828 -0.025771 0.014325
9.10970 8.08260 11.38462 -0.657616 0.540876 1.560028
7.06457 8.87128 4.48811 -0.057024 0.041686 -0.003441
6.74201 8.83377 12.16467 0.023546 0.013101 0.025782
7.54638 6.06967 8.42733 -0.024469 -0.007280 -0.004601
6.60305 5.57141 15.09643 0.167994 -0.002003 -0.097665
5.05150 6.64868 7.82851 0.008121 0.023367 -0.045890
4.20438 5.75837 15.87203 0.203270 -0.077839 0.147366
5.51333 3.35133 16.17937 0.093739 0.073661 -0.032614
5.23265 2.55785 13.59659 0.012210 -0.034370 -0.004451
8.07089 7.55710 16.36531 -0.040318 -0.036292 -0.063881
1.20291 3.56806 15.75441 -0.018421 -0.030768 -0.001934
1.81097 6.32590 14.86549 -0.108882 -0.017970 0.070911
6.28121 5.32014 17.73276 -0.050308 0.046077 -0.090577
3.90875 6.00307 18.56303 -0.469156 0.245478 0.355188
0.98784 1.10046 2.51593 0.003512 -0.014108 -0.012661
1.92887 2.91052 1.70251 0.007648 -0.014482 -0.005358
0.91756 5.97300 2.56970 0.009714 0.007896 -0.010701
2.02938 7.68826 1.66312 0.000345 -0.016996 0.006470
5.75480 0.82636 2.53414 0.003896 -0.012593 -0.027059
6.69750 2.58163 1.68004 0.000109 -0.010438 0.002526
5.75744 5.69562 2.54052 0.012972 0.014798 -0.010701
6.75099 7.43171 1.66419 0.004891 -0.020783 0.006307
5.98290 2.19321 13.07673 0.032184 -0.000423 -0.063452
0.74966 0.12682 14.49771 0.027811 0.006267 -0.009374
7.51970 8.35225 16.27342 0.014529 -0.064376 -0.049407
1.46726 2.62672 15.80275 0.041405 -0.004062 0.009877
1.33662 5.94125 15.62457 0.069663 0.020023 0.055095
7.25479 5.27443 17.72359 0.040832 0.096757 0.090699
4.85402 6.16144 18.74196 -0.069361 -0.057281 -0.019205
3.74491 6.43623 17.70257 -0.007638 -0.070479 0.194653
-----------------------------------------------------------------------------------
total drift: 0.049218 0.081873 -0.003076
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8267152821 eV
energy without entropy= -846.8383111260 energy(sigma->0) = -846.83058056
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.502 2.119
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 0.471 1.999
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.970 0.494 2.086
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.114
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 0.951 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 0.556 2.223
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.942 0.465 2.027
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.943
29 0.624 0.958 0.474 2.056
30 0.627 0.975 0.492 2.095
31 0.622 0.955 0.477 2.054
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 1.236 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 3.000 0.006 4.241
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 3.006 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 2.989 0.006 4.229
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 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
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 2.995 0.007 4.243
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 1.240 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.243 2.970 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 4.212
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.948 0.005 4.186
87 1.229 3.009 0.004 4.242
88 1.239 2.960 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 2.980 0.007 4.228
93 1.231 3.007 0.005 4.242
94 1.236 2.971 0.006 4.213
95 1.233 2.991 0.005 4.228
96 1.244 2.985 0.010 4.240
97 1.243 2.955 0.011 4.208
98 1.245 2.959 0.011 4.215
99 1.243 2.964 0.010 4.217
100 1.245 2.957 0.011 4.212
101 1.250 2.940 0.015 4.205
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 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.155 0.006 0.000 0.161
117 0.155 0.006 0.000 0.161
--------------------------------------------------
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): 1043.001
User time (sec): 854.922
System time (sec): 188.079
Elapsed time (sec): 1043.284
Maximum memory used (kb): 946724.
Average memory used (kb): N/A
Minor page faults: 302861
Major page faults: 0
Voluntary context switches: 22317