iterations/neb0_image04_iter82_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 04:14:44
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- 43 1.64 39 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 0.844 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 0.678- 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 0.97 117 0.98
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.614 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 0.97
117 0.384 0.660 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
0.299444890 0.087270820 0.607631240
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343803200 0.345252980 0.536234220
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.337525450 0.590289720 0.618562300
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345263470 0.836824590 0.539219610
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812760410 0.124047950 0.617394770
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837739060 0.355203370 0.536110320
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.822336690 0.655571460 0.649542240
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840877670 0.857614790 0.544620510
0.966785200 0.387811770 0.650979570
0.540096040 0.215633590 0.648251600
0.575967250 0.511780780 0.694312180
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.297753640 0.185375120 0.550909190
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357077470 0.434960620 0.595190420
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.197207800 0.407131770 0.513479460
0.265553040 0.071117070 0.356231120
0.148022480 0.070244930 0.636215920
0.012226590 0.145558030 0.336063180
0.894938170 0.232784090 0.659236440
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385385520 0.687966940 0.565178530
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.373773530 0.943661000 0.591252450
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185870910 0.858295890 0.519355780
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925216500 0.537740850 0.680223920
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784120310 0.203638340 0.556906830
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.924241720 0.429962940 0.585804850
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704755070 0.436771130 0.514378230
0.757023620 0.098367930 0.359767150
0.666079650 0.099907100 0.650938240
0.506479600 0.186823210 0.337860890
0.389887890 0.150717000 0.660902310
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.844486130 0.720307960 0.584962870
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.885301110 0.980421330 0.594119500
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691894610 0.906566100 0.519247710
0.774439330 0.622893030 0.359716800
0.677622850 0.571772600 0.644408450
0.518404930 0.682313640 0.334156250
0.431464060 0.591009860 0.677513190
0.565799120 0.343990280 0.690614890
0.537023980 0.262490320 0.580385970
0.828249670 0.775527000 0.698531500
0.123442930 0.366160920 0.672474670
0.185768670 0.649150470 0.634517400
0.644789550 0.545850850 0.756903530
0.401082600 0.616195950 0.792349590
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
0.613979670 0.225102530 0.558174240
0.076953980 0.013017760 0.618825340
0.771717970 0.857112550 0.694613800
0.150602600 0.269555590 0.674534720
0.137153780 0.609739560 0.666913450
0.744652590 0.541248860 0.756554760
0.498081500 0.632143230 0.800002880
0.384188860 0.660452690 0.755607720
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
0.29944489 0.08727082 0.60763124
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34380320 0.34525298 0.53623422
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33752545 0.59028972 0.61856230
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34526347 0.83682459 0.53921961
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81276041 0.12404795 0.61739477
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83773906 0.35520337 0.53611032
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82233669 0.65557146 0.64954224
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84087767 0.85761479 0.54462051
0.96678520 0.38781177 0.65097957
0.54009604 0.21563359 0.64825160
0.57596725 0.51178078 0.69431218
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.29775364 0.18537512 0.55090919
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35707747 0.43496062 0.59519042
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19720780 0.40713177 0.51347946
0.26555304 0.07111707 0.35623112
0.14802248 0.07024493 0.63621592
0.01222659 0.14555803 0.33606318
0.89493817 0.23278409 0.65923644
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38538552 0.68796694 0.56517853
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37377353 0.94366100 0.59125245
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18587091 0.85829589 0.51935578
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92521650 0.53774085 0.68022392
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78412031 0.20363834 0.55690683
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92424172 0.42996294 0.58580485
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70475507 0.43677113 0.51437823
0.75702362 0.09836793 0.35976715
0.66607965 0.09990710 0.65093824
0.50647960 0.18682321 0.33786089
0.38988789 0.15071700 0.66090231
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84448613 0.72030796 0.58496287
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88530111 0.98042133 0.59411950
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69189461 0.90656610 0.51924771
0.77443933 0.62289303 0.35971680
0.67762285 0.57177260 0.64440845
0.51840493 0.68231364 0.33415625
0.43146406 0.59100986 0.67751319
0.56579912 0.34399028 0.69061489
0.53702398 0.26249032 0.58038597
0.82824967 0.77552700 0.69853150
0.12344293 0.36616092 0.67247467
0.18576867 0.64915047 0.63451740
0.64478955 0.54585085 0.75690353
0.40108260 0.61619595 0.79234959
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
0.61397967 0.22510253 0.55817424
0.07695398 0.01301776 0.61882534
0.77171797 0.85711255 0.69461380
0.15060260 0.26955559 0.67453472
0.13715378 0.60973956 0.66691345
0.74465259 0.54124886 0.75655476
0.49808150 0.63214323 0.80000288
0.38418886 0.66045269 0.75560772
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.91788683 0.85039480 14.23539025
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35012840 3.36425552 12.56272371
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.28895599 5.75197192 14.49147962
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36435774 8.15428659 12.63266447
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91979752 1.20876292 14.46412711
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.16319748 3.46121530 12.55982102
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
8.01311186 6.38809809 15.21726775
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.19378110 8.35687295 12.75919503
9.42066436 3.77896199 15.25094105
5.26286864 2.10120270 15.18703104
5.61240919 4.98695569 16.26612357
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.90140675 1.80635449 12.90652421
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47947713 4.23839547 13.94393070
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.92165591 3.96722225 12.02963248
2.58763380 0.69298749 8.34566869
1.44237841 0.68448908 14.90506298
0.11913981 1.41836402 7.87318064
8.72056391 2.26832266 15.44438036
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.75531983 6.70377001 13.24082174
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.64216888 9.19533476 13.85167320
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81118563 8.36350981 12.16730102
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01560565 5.23991892 15.93606833
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64071922 1.98431715 13.04703500
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
9.00610708 4.18969648 13.72404857
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86735892 4.25603766 12.05068857
7.37668040 0.95852859 8.42850966
6.49049326 0.97352675 15.24997279
4.93529930 1.82046514 7.91529682
3.79919236 1.46863468 15.48340783
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.22894309 7.01891126 13.70432293
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62665731 9.55353917 13.91884153
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74204249 8.83387018 12.16476919
7.54638465 6.06966901 8.42733008
6.60297389 5.57153518 15.09699496
5.05150353 6.64868245 7.82850569
4.20432387 5.75898920 15.87256221
5.51332768 3.35195137 16.17950465
5.23293351 2.55778967 13.59709678
8.07072982 7.55698326 16.36497245
1.20286741 3.56798918 15.75452138
1.81018937 6.32552991 14.86527060
6.28303571 5.31894535 17.73249369
3.90827720 6.00441052 18.56291264
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
5.98281438 2.19347109 13.07672748
0.74986421 0.12684922 14.49764204
7.51986685 8.35197896 16.27318983
1.46751993 2.62663593 15.80278357
1.33647032 5.94149739 15.62423489
7.25613313 5.27410209 17.72432282
4.85346552 6.15980592 18.74221147
3.74365919 6.43566236 17.70213587
--------------------------------------------------------------------------------------------------------
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) : 0.4236805E+04 (-0.2386614E+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 = 46249.70640956
-Hartree energ DENC = -76354.60757907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09275268
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01137228
eigenvalues EBANDS = -1931.43534638
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.80478091 eV
energy without entropy = 4236.81615319 energy(sigma->0) = 4236.80857167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4665540E+04 (-0.4568434E+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 = 46249.70640956
-Hartree energ DENC = -76354.60757907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09275268
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01847763
eigenvalues EBANDS = -6597.00535228
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.73537508 eV
energy without entropy = -428.75385271 energy(sigma->0) = -428.74153429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141905E+03 (-0.5119511E+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 = 46249.70640956
-Hartree energ DENC = -76354.60757907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09275268
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01205359
eigenvalues EBANDS = -7111.18938565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.92583249 eV
energy without entropy = -942.93788609 energy(sigma->0) = -942.92985036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1232907E+02 (-0.1228229E+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 = 46249.70640956
-Hartree energ DENC = -76354.60757907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09275268
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01202632
eigenvalues EBANDS = -7123.51842510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.25489921 eV
energy without entropy = -955.26692553 energy(sigma->0) = -955.25890798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4054706E+00 (-0.4049264E+00)
number of electron 559.9999686 magnetization
augmentation part 51.8838719 magnetization
Broyden mixing:
rms(total) = 0.81220E+01 rms(broyden)= 0.81164E+01
rms(prec ) = 0.84336E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.70640956
-Hartree energ DENC = -76354.60757907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09275268
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01200932
eigenvalues EBANDS = -7123.92387866
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.66036977 eV
energy without entropy = -955.67237909 energy(sigma->0) = -955.66437287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080104E+03 (-0.4704735E+02)
number of electron 559.9999739 magnetization
augmentation part 42.2441565 magnetization
Broyden mixing:
rms(total) = 0.37620E+01 rms(broyden)= 0.37597E+01
rms(prec ) = 0.37947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
1.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.70640956
-Hartree energ DENC = -77659.16004862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.98836785
PAW double counting = 45898.92111464 -45502.27540264
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5771.55920275
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64999511 eV
energy without entropy = -847.66159096 energy(sigma->0) = -847.65386039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4575974E+00 (-0.1443321E+01)
number of electron 559.9999742 magnetization
augmentation part 41.5629958 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 = 46249.70640956
-Hartree energ DENC = -77868.17604358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.13601243
PAW double counting = 65549.08980525 -65152.11379794
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5573.56355027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19239772 eV
energy without entropy = -847.20399355 energy(sigma->0) = -847.19626300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3346475E+00 (-0.9657334E-01)
number of electron 559.9999741 magnetization
augmentation part 41.7769793 magnetization
Broyden mixing:
rms(total) = 0.59330E+00 rms(broyden)= 0.59328E+00
rms(prec ) = 0.61065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
1.0863 1.0863 2.4989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.70640956
-Hartree energ DENC = -77965.86725284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.08682738
PAW double counting = 75562.66089721 -75165.73678458
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.43661380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85775023 eV
energy without entropy = -846.86934607 energy(sigma->0) = -846.86161551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.5013893E-01 (-0.4086499E-01)
number of electron 559.9999741 magnetization
augmentation part 41.7015434 magnetization
Broyden mixing:
rms(total) = 0.85285E-01 rms(broyden)= 0.85239E-01
rms(prec ) = 0.96155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
2.5213 1.0376 1.0376 1.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.70640956
-Hartree energ DENC = -78091.44881330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99763164
PAW double counting = 83390.17529723 -82993.82333504
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5359.14356822
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80761131 eV
energy without entropy = -846.81920714 energy(sigma->0) = -846.81147658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4873664E-02 (-0.7281472E-02)
number of electron 559.9999741 magnetization
augmentation part 41.6584601 magnetization
Broyden mixing:
rms(total) = 0.59333E-01 rms(broyden)= 0.59303E-01
rms(prec ) = 0.67753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3814
2.5546 1.6538 1.0262 1.0262 0.6465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.70640956
-Hartree energ DENC = -78115.52329611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55718127
PAW double counting = 82965.00392348 -82568.61538734
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5335.67008265
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81248497 eV
energy without entropy = -846.82408081 energy(sigma->0) = -846.81635025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.9942199E-03 (-0.6540902E-03)
number of electron 559.9999741 magnetization
augmentation part 41.6721550 magnetization
Broyden mixing:
rms(total) = 0.33984E-01 rms(broyden)= 0.33981E-01
rms(prec ) = 0.43053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
2.4996 2.2471 1.0342 1.0342 1.0141 1.0141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.70640956
-Hartree energ DENC = -78126.52093507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66073828
PAW double counting = 82759.60217261 -82363.13306910
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5324.85557385
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81149075 eV
energy without entropy = -846.82308659 energy(sigma->0) = -846.81535603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1052869E-03 (-0.7296788E-03)
number of electron 559.9999741 magnetization
augmentation part 41.6723663 magnetization
Broyden mixing:
rms(total) = 0.11910E-01 rms(broyden)= 0.11897E-01
rms(prec ) = 0.21191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4976
2.9300 2.5223 1.1451 1.1451 0.9044 0.9183 0.9183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.70640956
-Hartree energ DENC = -78144.64531316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80793843
PAW double counting = 82431.18752816 -82034.65147122
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5306.94545463
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81159604 eV
energy without entropy = -846.82319188 energy(sigma->0) = -846.81546132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.2692570E-02 (-0.4431354E-03)
number of electron 559.9999741 magnetization
augmentation part 41.6777624 magnetization
Broyden mixing:
rms(total) = 0.13741E-01 rms(broyden)= 0.13735E-01
rms(prec ) = 0.18002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
3.1271 2.5427 1.1401 1.1401 1.1428 1.1428 0.8854 0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.70640956
-Hartree energ DENC = -78157.81892279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87909864
PAW double counting = 82333.75988887 -81937.17466153
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5293.89486819
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81428861 eV
energy without entropy = -846.82588445 energy(sigma->0) = -846.81815389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3778134E-02 (-0.3005171E-03)
number of electron 559.9999741 magnetization
augmentation part 41.6771221 magnetization
Broyden mixing:
rms(total) = 0.96958E-02 rms(broyden)= 0.96872E-02
rms(prec ) = 0.12632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5889
3.4576 2.4298 2.2063 1.1265 1.1265 0.9229 1.0176 1.0063 1.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.70640956
-Hartree energ DENC = -78165.71862237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90852041
PAW double counting = 82379.32346220 -81982.73607584
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5286.03052754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81806674 eV
energy without entropy = -846.82966258 energy(sigma->0) = -846.82193202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4672257E-02 (-0.1165341E-03)
number of electron 559.9999741 magnetization
augmentation part 41.6752334 magnetization
Broyden mixing:
rms(total) = 0.35736E-02 rms(broyden)= 0.35677E-02
rms(prec ) = 0.55333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7068
4.7958 2.7598 2.4881 1.0781 1.0781 1.0808 1.0808 0.9073 0.9073 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.70640956
-Hartree energ DENC = -78174.70751471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94401561
PAW double counting = 82481.66505567 -82085.08507719
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.07439478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82273900 eV
energy without entropy = -846.83433484 energy(sigma->0) = -846.82660428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2243143E-02 (-0.4541998E-04)
number of electron 559.9999741 magnetization
augmentation part 41.6737026 magnetization
Broyden mixing:
rms(total) = 0.37284E-02 rms(broyden)= 0.37271E-02
rms(prec ) = 0.44478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7137
5.3212 2.8076 2.4816 1.0140 1.0140 1.0439 1.0439 1.1368 1.1368 0.8918
0.9595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.70640956
-Hartree energ DENC = -78179.37069342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95192901
PAW double counting = 82497.61472211 -82101.03894441
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5272.41717182
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82498214 eV
energy without entropy = -846.83657798 energy(sigma->0) = -846.82884742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1168591E-02 (-0.2029735E-04)
number of electron 559.9999741 magnetization
augmentation part 41.6738096 magnetization
Broyden mixing:
rms(total) = 0.24610E-02 rms(broyden)= 0.24594E-02
rms(prec ) = 0.29575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7262
5.6513 2.8003 2.4551 1.3536 1.3536 1.0001 1.0001 1.2504 1.0562 1.0562
0.8685 0.8685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.70640956
-Hartree energ DENC = -78180.66458716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94739972
PAW double counting = 82482.52244194 -82085.94745313
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5271.11912850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82615073 eV
energy without entropy = -846.83774658 energy(sigma->0) = -846.83001601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) :-0.7665457E-03 (-0.2918791E-05)
number of electron 559.9999741 magnetization
augmentation part 41.6740812 magnetization
Broyden mixing:
rms(total) = 0.13259E-02 rms(broyden)= 0.13257E-02
rms(prec ) = 0.17177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8722
6.8894 3.2093 2.5567 2.4680 0.9723 0.9723 1.1901 1.1901 1.0437 1.0437
0.8895 0.9570 0.9570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.70640956
-Hartree energ DENC = -78181.38534440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94367852
PAW double counting = 82470.63568521 -82074.06116117
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.39495183
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82691728 eV
energy without entropy = -846.83851312 energy(sigma->0) = -846.83078256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.5856533E-03 (-0.3983904E-05)
number of electron 559.9999741 magnetization
augmentation part 41.6744214 magnetization
Broyden mixing:
rms(total) = 0.74450E-03 rms(broyden)= 0.74390E-03
rms(prec ) = 0.89526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8661
7.1273 3.4496 2.6013 2.4855 1.2597 1.2597 0.9957 0.9957 1.0230 1.0230
0.8722 0.8722 1.0801 1.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.70640956
-Hartree energ DENC = -78182.14680283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94122058
PAW double counting = 82464.84810303 -82068.27448596
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.63071413
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82750293 eV
energy without entropy = -846.83909877 energy(sigma->0) = -846.83136821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.1094853E-03 (-0.3152929E-05)
number of electron 559.9999741 magnetization
augmentation part 41.6741214 magnetization
Broyden mixing:
rms(total) = 0.65708E-03 rms(broyden)= 0.65598E-03
rms(prec ) = 0.73181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8271
7.3724 3.5997 2.7939 2.4793 1.2987 1.2987 0.9908 0.9908 1.1288 1.1050
0.9192 0.9192 0.9685 0.8156 0.7259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.70640956
-Hartree energ DENC = -78182.28995904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94405928
PAW double counting = 82466.27650828 -82069.70297181
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.49042551
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82761242 eV
energy without entropy = -846.83920826 energy(sigma->0) = -846.83147770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3943245E-04 (-0.3558878E-06)
number of electron 559.9999741 magnetization
augmentation part 41.6742619 magnetization
Broyden mixing:
rms(total) = 0.59922E-03 rms(broyden)= 0.59917E-03
rms(prec ) = 0.64488E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8367
7.4759 3.7996 2.8146 2.4634 1.6808 1.2555 1.2555 1.0600 1.0600 0.8652
0.8854 0.8854 0.9707 0.9707 0.9723 0.9723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.70640956
-Hartree energ DENC = -78182.33632024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94394962
PAW double counting = 82465.70524344 -82069.13060693
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.44509412
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82765185 eV
energy without entropy = -846.83924769 energy(sigma->0) = -846.83151713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2076609E-04 (-0.2124605E-06)
number of electron 559.9999741 magnetization
augmentation part 41.6743092 magnetization
Broyden mixing:
rms(total) = 0.28782E-03 rms(broyden)= 0.28772E-03
rms(prec ) = 0.31893E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9154
7.9334 4.7419 2.9412 2.4944 2.2117 1.2687 1.2687 0.9978 0.9978 1.0324
1.0324 1.0088 1.0088 0.8601 0.8601 0.9520 0.9520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.70640956
-Hartree energ DENC = -78182.37144005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94440423
PAW double counting = 82467.82690253 -82071.25166127
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.41105446
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82767262 eV
energy without entropy = -846.83926846 energy(sigma->0) = -846.83153790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.7271490E-05 (-0.1678278E-06)
number of electron 559.9999741 magnetization
augmentation part 41.6743092 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46249.70640956
-Hartree energ DENC = -78182.41842230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94496163
PAW double counting = 82468.36784440 -82071.79234358
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.36489643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82767989 eV
energy without entropy = -846.83927573 energy(sigma->0) = -846.83154517
--------------------------------------------------------------------------------------------------------
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 -90.3081 2 -90.2958 3 -90.2097 4 -89.9524 5 -90.0480
6 -90.2172 7 -90.3914 8 -90.1667 9 -90.2340 10 -90.1375
11 -89.9282 12 -90.4328 13 -90.2059 14 -90.3303 15 -90.4497
16 -90.2777 17 -91.1892 18 -89.9664 19 -90.3856 20 -90.1888
21 -90.4678 22 -90.2311 23 -90.1647 24 -90.6563 25 -89.9490
26 -90.5801 27 -90.1842 28 -91.1967 29 -90.7799 30 -90.6455
31 -90.5053 32 -75.4451 33 -76.3353 34 -76.1475 35 -75.9822
36 -76.4546 37 -76.1078 38 -76.1381 39 -75.8806 40 -76.0586
41 -76.2329 42 -76.0670 43 -75.6811 44 -76.1911 45 -76.2876
46 -76.1951 47 -76.7436 48 -75.4691 49 -75.9681 50 -76.0976
51 -76.1647 52 -76.4274 53 -76.1756 54 -76.1560 55 -76.1838
56 -76.0484 57 -76.3225 58 -76.0492 59 -76.3504 60 -76.1089
61 -76.0617 62 -76.5270 63 -75.4755 64 -76.5071 65 -76.1303
66 -76.9285 67 -76.5074 68 -76.4195 69 -76.1115 70 -76.6028
71 -76.0696 72 -76.3600 73 -76.0536 74 -76.5323 75 -76.2681
76 -76.7718 77 -76.2846 78 -76.3547 79 -75.4947 80 -76.0940
81 -76.0843 82 -76.5403 83 -76.4939 84 -76.2339 85 -76.1567
86 -76.9425 87 -76.0475 88 -76.5226 89 -76.0381 90 -76.4933
91 -76.1699 92 -76.1328 93 -76.1800 94 -76.1988 95 -76.5295
96 -76.5450 97 -76.3510 98 -76.3499 99 -75.9825 100 -76.3022
101 -74.8230 102 -38.9319 103 -40.6636 104 -38.9658 105 -40.6253
106 -38.9461 107 -40.7118 108 -38.9710 109 -40.6975 110 -40.4682
111 -40.2859 112 -40.6116 113 -40.2318 114 -40.0830 115 -40.5065
116 -38.8170 117 -38.8544
E-fermi : -1.3111 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 -3.2014 2.00000
255 -3.1674 2.00000
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258 -3.1191 2.00000
259 -3.0826 2.00000
260 -3.0762 2.00000
261 -3.0544 2.00000
262 -3.0382 2.00000
263 -3.0216 2.00000
264 -3.0047 2.00000
265 -2.9766 2.00000
266 -2.9634 2.00000
267 -2.9272 2.00000
268 -2.8906 2.00000
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270 -2.8340 2.00000
271 -2.7975 2.00000
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275 -2.6429 2.00000
276 -2.5631 2.00000
277 -2.5020 2.00000
278 -2.4397 2.00000
279 -2.4268 2.00000
280 -1.4793 1.99945
281 2.5455 -0.00000
282 3.1309 -0.00000
283 3.6379 -0.00000
284 4.0535 0.00000
285 4.3762 0.00000
286 4.4565 0.00000
287 4.4887 0.00000
288 4.5382 0.00000
289 4.6456 0.00000
290 4.8604 0.00000
291 4.8818 0.00000
292 5.1216 0.00000
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294 5.1923 0.00000
295 5.2368 0.00000
296 5.2953 0.00000
297 5.3730 0.00000
298 5.3911 0.00000
299 5.4608 0.00000
300 5.5140 0.00000
301 5.6270 0.00000
302 5.6606 0.00000
303 5.6710 0.00000
304 5.7824 0.00000
305 5.8680 0.00000
306 5.9013 0.00000
307 5.9965 0.00000
308 6.0185 0.00000
309 6.0893 0.00000
310 6.0982 0.00000
311 6.2087 0.00000
312 6.2241 0.00000
313 6.2359 0.00000
314 6.2805 0.00000
315 6.3342 0.00000
316 6.3512 0.00000
317 6.3745 0.00000
318 6.4236 0.00000
319 6.4422 0.00000
320 6.4972 0.00000
321 6.5469 0.00000
322 6.5843 0.00000
323 6.5985 0.00000
324 6.6351 0.00000
325 6.6443 0.00000
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332 6.8490 0.00000
333 6.8746 0.00000
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335 6.9153 0.00000
336 6.9370 0.00000
337 6.9981 0.00000
338 7.0242 0.00000
339 7.0670 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 37.412 -0.003 -0.000 -0.002 -0.006 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.196 0.016 0.075 -0.080 -0.008 -0.033
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0.016 -0.011 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.021 5.976 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 57924.81103 57686.37972-69361.67314 -1.81711 393.55630 -201.94345
Hartree 67846.74384 67393.27137-57057.50572 37.35196 444.67063 -142.22491
E(xc) -2610.89393 -2609.57208 -2611.16185 0.79861 -0.26278 -0.49060
Local ************************118508.87309 -15.87660 -865.62135 312.46958
n-local -800.26777 -794.77404 -781.56159 -10.50328 -4.27349 1.69977
augment 335.01979 331.81473 330.19776 -0.08058 2.13846 1.79146
Kinetic 10527.53016 10475.40210 10448.90548 -2.30674 31.36255 25.31724
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1193840 -24.8477565 -40.3287888 7.5662646 1.5703115 -3.3809092
in kB -12.3300932 -17.8963888 -29.0464728 5.4495388 1.1310038 -2.4350716
external PRESSURE = -19.7576516 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 -.778E+00 -.207E-01 -.342E-04 -.835E-04 -.152E-03
0.233E+01 0.784E+01 0.232E+03 -.249E+01 -.764E+01 -.232E+03 0.815E-01 -.260E+00 -.310E+00 -.258E-04 -.836E-04 0.230E-03
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0.816E+01 0.296E+00 0.376E+03 -.798E+01 -.113E+00 -.376E+03 -.195E+00 -.162E+00 0.287E+00 -.710E-04 -.397E-04 0.413E-03
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.476E+00 0.504E-05 -.298E-04 0.499E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.644E-05 -.542E-04 -.978E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.941E-05 0.157E-04 0.282E-04
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.371E-05 0.515E-04 -.458E-04
-.351E+02 0.378E+02 -.274E+02 0.410E+02 -.407E+02 0.230E+02 -.589E+01 0.283E+01 0.432E+01 -.111E-04 -.296E-04 0.367E-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 -.608E-04 -.737E-04 0.225E-04
0.439E+02 -.790E+02 -.146E+03 -.485E+02 0.858E+02 0.145E+03 0.463E+01 -.688E+01 0.519E+00 -.531E-04 -.655E-04 0.768E-04
-.238E+02 0.756E+02 -.163E+03 0.263E+02 -.834E+02 0.164E+03 -.239E+01 0.779E+01 -.519E+00 -.109E-05 -.377E-04 0.258E-03
0.336E+02 0.235E+01 -.201E+03 -.377E+02 -.546E+01 0.207E+03 0.420E+01 0.312E+01 -.642E+01 -.675E-04 -.511E-04 0.404E-03
-.911E+02 0.356E+01 -.155E+03 0.994E+02 -.377E+01 0.156E+03 -.822E+01 0.311E+00 -.232E+00 0.122E-04 -.699E-05 0.130E-03
-.623E+02 -.311E+02 -.140E+03 0.703E+02 0.322E+02 0.141E+03 -.802E+01 -.113E+01 -.173E+01 -.200E-03 -.284E-04 0.659E-04
0.364E+02 -.600E+02 -.724E+02 -.381E+02 0.635E+02 0.654E+02 0.165E+01 -.350E+01 0.721E+01 -.759E-04 -.318E-04 0.280E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.617E+02 0.984E+02 -.561E-12 0.291E-12 -.284E-12 0.137E+03 0.617E+02 -.984E+02 -.908E-04 -.886E-03 0.294E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.029336 0.115015 0.061553
3.62532 1.19678 7.19420 -0.075468 -0.051524 -0.074917
2.91789 0.85039 14.23539 -0.011697 -0.013790 0.029910
0.96230 3.86229 3.50492 -0.005678 -0.034486 -0.020857
0.89405 3.71081 10.83523 -0.015424 0.516268 -0.547823
3.40850 3.60253 5.35461 -0.014779 0.020644 -0.078125
3.35013 3.36426 12.56272 -0.039033 -0.019068 0.079376
1.23929 6.13935 8.94711 -0.104075 -0.190712 0.234451
3.68274 6.07182 7.18273 -0.028925 -0.001990 0.044529
3.28896 5.75197 14.49148 0.087931 -0.098187 0.084877
1.08982 8.71998 3.43246 -0.001269 -0.011948 -0.034681
0.84398 8.52481 10.85858 0.410502 -0.330231 -0.057108
3.48793 8.48349 5.35145 -0.014862 -0.034501 -0.082811
3.36436 8.15429 12.63266 0.018861 0.066010 0.045649
6.07189 1.67656 9.05853 0.023495 -0.035511 -0.216236
8.45604 0.95268 7.21879 0.071663 -0.031223 -0.109321
7.91980 1.20876 14.46413 0.021278 0.001584 0.006851
5.79779 3.58460 3.47826 0.034992 -0.017355 -0.012909
5.83046 4.12716 10.79817 -0.247037 0.870393 -0.187883
8.23616 3.37556 5.37470 0.018588 0.060821 -0.082731
8.16320 3.46122 12.55982 -0.000069 -0.009989 0.055928
6.14379 6.60354 9.02142 -0.062953 -0.089006 0.116074
8.51838 5.88055 7.14556 0.062859 0.023426 0.031229
8.01311 6.38810 15.21727 -0.173920 -0.109243 -0.082805
5.86898 8.46188 3.45629 0.038017 -0.002338 0.007484
5.73321 9.00119 10.85066 0.365663 -0.676226 0.586297
8.33456 8.27454 5.30321 0.004652 0.001294 -0.106498
8.19378 8.35687 12.75920 0.038729 0.092017 -0.022557
9.42066 3.77896 15.25094 -0.003482 -0.053350 -0.022308
5.26287 2.10120 15.18703 -0.026103 0.043103 -0.027436
5.61241 4.98696 16.26612 -0.251427 0.101746 -0.385845
0.68013 0.15666 2.41968 -0.010442 -0.016857 0.016381
0.77674 0.28839 10.27115 -0.084557 -0.043935 0.037179
2.92021 2.35439 6.28671 0.005308 0.005709 0.035977
2.90141 1.80635 12.90652 -0.018756 -0.008572 -0.011234
1.48725 2.62644 2.51923 0.005799 0.037643 0.009988
1.50449 2.70336 9.72062 -0.033940 -0.181650 -0.091408
4.05737 4.77897 6.27447 0.023998 -0.074941 -0.010968
3.47948 4.23840 13.94393 0.052642 0.049882 -0.039255
4.51547 3.01862 4.31122 0.031289 -0.022575 0.009968
4.35234 3.66185 11.25916 -0.436361 -0.654210 1.145067
2.15280 4.25210 4.55288 -0.039481 0.019794 0.017874
1.92166 3.96722 12.02963 -0.017407 0.037371 -0.047335
2.58763 0.69299 8.34567 0.020843 -0.006557 -0.013125
1.44238 0.68449 14.90506 -0.026236 0.008092 0.012624
0.11914 1.41836 7.87318 -0.032920 0.020154 -0.016155
8.72056 2.26832 15.44438 0.032709 0.034805 -0.013547
0.47749 5.07869 2.56876 -0.005523 -0.014564 0.024097
0.67346 5.14452 10.10211 -0.281426 0.159974 -0.462081
2.98699 7.24018 6.28258 -0.013374 0.051361 -0.011112
3.75532 6.70377 13.24082 0.007056 -0.027035 -0.031198
1.59822 7.43957 2.49717 0.003580 0.000663 0.018631
1.38621 7.59228 9.65365 -0.055047 0.122552 -0.039723
4.09230 9.67716 6.28416 0.020215 -0.025830 0.023294
3.64217 9.19533 13.85167 -0.004214 0.002468 -0.048812
4.62673 7.89546 4.34654 0.014385 0.004295 0.028010
4.26854 8.48829 11.32903 0.212000 -0.000714 -0.123130
2.25809 9.11915 4.50065 -0.018886 0.026541 0.028827
1.81119 8.36351 12.16730 0.039019 0.021821 0.026225
2.68258 5.63446 8.39551 0.066623 0.019432 -0.073332
0.26254 6.26723 7.65904 -0.017986 0.058696 -0.085574
9.01561 5.23992 15.93607 -0.002508 -0.017357 -0.021360
5.41966 9.63397 2.44706 0.010842 -0.014962 0.009145
5.59094 0.79048 10.34187 0.079834 -0.059995 0.260074
7.94797 1.90773 6.00750 -0.026000 0.022698 0.041781
7.64072 1.98432 13.04704 0.004971 0.003843 -0.026608
6.32127 2.31611 2.53522 -0.016828 0.021316 0.007922
6.40232 3.17232 9.60885 0.082702 -0.060544 0.196119
8.54868 4.34355 6.64167 -0.014218 -0.091352 -0.035927
9.00611 4.18970 13.72405 0.038748 -0.001570 0.047426
9.48451 3.21744 4.35364 0.051368 -0.033532 0.000034
9.20524 3.18990 11.41077 1.072404 -0.328618 -1.731212
6.96219 3.95791 4.55639 -0.042138 0.012322 0.013336
6.86736 4.25604 12.05069 -0.005715 0.009075 -0.004003
7.37668 0.95853 8.42851 -0.090270 0.025246 0.083867
6.49049 0.97353 15.24997 0.011075 -0.040519 -0.034617
4.93530 1.82047 7.91530 0.075239 0.014286 0.089783
3.79919 1.46863 15.48341 0.039105 0.000969 0.032239
5.38295 4.77343 2.47535 -0.004910 -0.002705 -0.006994
5.71103 5.65066 10.26152 -0.203164 0.068057 -0.349712
8.03299 6.78748 5.88898 -0.033560 0.042046 0.000329
8.22894 7.01891 13.70432 0.083737 -0.028294 0.004848
6.36138 7.17899 2.51733 0.011669 0.019454 0.011251
6.30128 8.10329 9.62575 -0.007147 0.131121 -0.045407
8.65088 9.21306 6.59520 0.010374 -0.023397 0.020562
8.62666 9.55354 13.91884 -0.024978 0.021718 -0.042206
9.58184 8.14126 4.28272 0.061729 -0.025775 0.014456
9.10970 8.08260 11.38462 -0.657504 0.539349 1.560029
7.06457 8.87128 4.48811 -0.056961 0.041693 -0.003308
6.74204 8.83387 12.16477 0.021283 0.012059 0.023148
7.54638 6.06967 8.42733 -0.024482 -0.007214 -0.004524
6.60297 5.57154 15.09699 0.161260 -0.001974 -0.115279
5.05150 6.64868 7.82851 0.008157 0.023427 -0.045821
4.20432 5.75899 15.87256 0.195304 -0.079107 0.134642
5.51333 3.35195 16.17950 0.088947 0.061221 -0.036068
5.23293 2.55779 13.59710 0.004136 -0.026018 -0.012909
8.07073 7.55698 16.36497 -0.032688 -0.044708 -0.060441
1.20287 3.56799 15.75452 -0.017702 -0.031942 -0.002368
1.81019 6.32553 14.86527 -0.074461 -0.011593 0.042365
6.28304 5.31895 17.73249 -0.092134 0.051048 -0.090621
3.90828 6.00441 18.56291 -0.492548 0.224236 0.374986
0.98784 1.10046 2.51593 0.003492 -0.014090 -0.012722
1.92887 2.91052 1.70251 0.007625 -0.014470 -0.005433
0.91756 5.97300 2.56970 0.009700 0.007932 -0.010765
2.02938 7.68826 1.66312 0.000325 -0.016981 0.006384
5.75480 0.82636 2.53414 0.003878 -0.012574 -0.027121
6.69750 2.58163 1.68004 0.000093 -0.010428 0.002448
5.75744 5.69562 2.54052 0.012959 0.014834 -0.010764
6.75099 7.43171 1.66419 0.004871 -0.020766 0.006219
5.98281 2.19347 13.07673 0.035968 -0.003071 -0.063135
0.74986 0.12685 14.49764 0.026448 0.006142 -0.009241
7.51987 8.35198 16.27319 0.005767 -0.051061 -0.050023
1.46752 2.62664 15.80278 0.038113 -0.000048 0.009713
1.33647 5.94150 15.62423 0.054724 0.007814 0.078998
7.25613 5.27410 17.72432 0.060877 0.094957 0.084311
4.85347 6.15981 18.74221 -0.048796 -0.047835 -0.026065
3.74366 6.43566 17.70214 0.001708 -0.059817 0.180728
-----------------------------------------------------------------------------------
total drift: 0.051427 0.079897 0.000418
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8276798869 eV
energy without entropy= -846.8392757304 energy(sigma->0) = -846.83154517
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.969 0.493 2.085
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 0.943 0.466 2.028
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 0.957 0.474 2.056
30 0.627 0.975 0.493 2.095
31 0.622 0.956 0.477 2.055
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 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.238 2.973 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.989 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 2.994 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 2.981 0.007 4.229
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 4.229
96 1.244 2.986 0.010 4.240
97 1.243 2.955 0.011 4.209
98 1.245 2.959 0.011 4.215
99 1.243 2.964 0.010 4.217
100 1.244 2.957 0.011 4.213
101 1.249 2.941 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 0.151 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): 1065.770
User time (sec): 883.400
System time (sec): 182.370
Elapsed time (sec): 1066.090
Maximum memory used (kb): 941824.
Average memory used (kb): N/A
Minor page faults: 304273
Major page faults: 0
Voluntary context switches: 21847