iterations/neb0_image04_iter83_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 04:35:06
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 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.837 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.355 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.822 0.655 0.649- 92 1.63 97 1.64 82 1.65 62 1.69
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.858 0.545- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.967 0.388 0.651- 98 1.62 70 1.63 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 0.859 0.519- 14 1.63 12 1.63
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.925 0.538 0.680- 29 1.66 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 1.58 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.437 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.666 0.100 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.390 0.151 0.661- 30 1.62 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.845 0.720 0.585- 28 1.64 24 1.65
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.885 0.981 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.67
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.67
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.678 0.572 0.644- 24 1.63 31 1.64
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.432 0.591 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 0.775 0.698- 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 0.646 0.546 0.757- 115 0.97 31 1.65
101 0.401 0.616 0.792- 117 0.97 116 0.97
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.614 0.225 0.558- 96 0.98
111 0.077 0.013 0.619- 45 0.98
112 0.772 0.857 0.695- 97 0.97
113 0.151 0.270 0.675- 98 0.98
114 0.138 0.610 0.667- 99 0.97
115 0.745 0.541 0.757- 100 0.97
116 0.497 0.632 0.800- 101 0.97
117 0.382 0.660 0.756- 101 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.126375450 0.128919810 0.385945400
0.372044600 0.122818360 0.307081140
0.299404720 0.087332970 0.607644920
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343708370 0.345253670 0.536266240
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.337637850 0.590170750 0.618521150
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345132650 0.836950710 0.539244500
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812684490 0.124070080 0.617403460
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837695710 0.355205770 0.536110280
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.822121420 0.655439110 0.649423630
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840864190 0.857631950 0.544583680
0.966782940 0.387810550 0.650992650
0.540025310 0.215980490 0.648308570
0.575958670 0.512212200 0.694193660
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.297677920 0.185403240 0.550917780
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357216400 0.434927280 0.595224980
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.197173440 0.407218230 0.513452060
0.265553040 0.071117070 0.356231120
0.147968580 0.070241640 0.636245170
0.012226590 0.145558030 0.336063180
0.895029620 0.232795470 0.659246900
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385138910 0.687813500 0.565021360
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.373734520 0.943684230 0.591260940
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185814510 0.858547760 0.519366440
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925045770 0.537810750 0.680244500
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784065290 0.203749090 0.556931040
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.924336800 0.430014030 0.585804890
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704697900 0.436792320 0.514363000
0.757023620 0.098367930 0.359767150
0.665907520 0.100008210 0.650889860
0.506479600 0.186823210 0.337860890
0.389951540 0.150916890 0.660878940
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.844568580 0.720279910 0.584968640
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.885336950 0.980507330 0.594082430
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691907380 0.906597890 0.519265880
0.774439330 0.622893030 0.359716800
0.677756270 0.571694190 0.644288970
0.518404930 0.682313640 0.334156250
0.431631810 0.591491240 0.677584660
0.566001090 0.344447430 0.690601350
0.536984770 0.262318160 0.580426270
0.828112170 0.775333120 0.698473780
0.123477410 0.366119530 0.672498340
0.185568070 0.648946180 0.634546120
0.645679070 0.546195330 0.756680310
0.400526140 0.616163500 0.792476920
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
0.613893790 0.225220710 0.558120290
0.077002630 0.013024800 0.618806660
0.771887240 0.856985370 0.694523830
0.150834310 0.269540100 0.674540400
0.137524120 0.609820060 0.667019240
0.745383030 0.541322630 0.756508330
0.497496560 0.631610860 0.800139160
0.382357100 0.660178290 0.755958490
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
0.29940472 0.08733297 0.60764492
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34370837 0.34525367 0.53626624
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33763785 0.59017075 0.61852115
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34513265 0.83695071 0.53924450
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81268449 0.12407008 0.61740346
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83769571 0.35520577 0.53611028
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82212142 0.65543911 0.64942363
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84086419 0.85763195 0.54458368
0.96678294 0.38781055 0.65099265
0.54002531 0.21598049 0.64830857
0.57595867 0.51221220 0.69419366
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.29767792 0.18540324 0.55091778
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35721640 0.43492728 0.59522498
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19717344 0.40721823 0.51345206
0.26555304 0.07111707 0.35623112
0.14796858 0.07024164 0.63624517
0.01222659 0.14555803 0.33606318
0.89502962 0.23279547 0.65924690
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38513891 0.68781350 0.56502136
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37373452 0.94368423 0.59126094
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18581451 0.85854776 0.51936644
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92504577 0.53781075 0.68024450
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78406529 0.20374909 0.55693104
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92433680 0.43001403 0.58580489
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70469790 0.43679232 0.51436300
0.75702362 0.09836793 0.35976715
0.66590752 0.10000821 0.65088986
0.50647960 0.18682321 0.33786089
0.38995154 0.15091689 0.66087894
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84456858 0.72027991 0.58496864
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88533695 0.98050733 0.59408243
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69190738 0.90659789 0.51926588
0.77443933 0.62289303 0.35971680
0.67775627 0.57169419 0.64428897
0.51840493 0.68231364 0.33415625
0.43163181 0.59149124 0.67758466
0.56600109 0.34444743 0.69060135
0.53698477 0.26231816 0.58042627
0.82811217 0.77533312 0.69847378
0.12347741 0.36611953 0.67249834
0.18556807 0.64894618 0.63454612
0.64567907 0.54619533 0.75668031
0.40052614 0.61616350 0.79247692
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
0.61389379 0.22522071 0.55812029
0.07700263 0.01302480 0.61880666
0.77188724 0.85698537 0.69452383
0.15083431 0.26954010 0.67454040
0.13752412 0.60982006 0.66701924
0.74538303 0.54132263 0.75650833
0.49749656 0.63161086 0.80013916
0.38235710 0.66017829 0.75595849
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.91749540 0.85100041 14.23571074
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34920434 3.36426224 12.56347387
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.29005125 5.75081264 14.49051558
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36308298 8.15551554 12.63324759
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91905773 1.20897856 14.46433069
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.16277506 3.46123869 12.55982008
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
8.01101420 6.38680843 15.21448899
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.19364974 8.35704016 12.75833219
9.42064234 3.77895010 15.25124749
5.26217943 2.10458301 15.18836572
5.61232559 4.99115958 16.26334692
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.90066891 1.80662850 12.90672546
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48083091 4.23807059 13.94474036
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.92132109 3.96806474 12.02899056
2.58763380 0.69298749 8.34566869
1.44185319 0.68445702 14.90574824
0.11913981 1.41836402 7.87318064
8.72145503 2.26843355 15.44462541
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.75291678 6.70227484 13.23713962
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.64178876 9.19556112 13.85187210
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81063605 8.36596411 12.16755076
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01394200 5.24060005 15.93655047
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64018309 1.98539633 13.04760219
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
9.00703357 4.19019431 13.72404951
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86680184 4.25624414 12.05033177
7.37668040 0.95852859 8.42850966
6.48881597 0.97451200 15.24883936
4.93529930 1.82046514 7.91529682
3.79981259 1.47058247 15.48286033
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.22974651 7.01863793 13.70445811
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62700655 9.55437719 13.91797306
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74216692 8.83417995 12.16519487
7.54638465 6.06966901 8.42733008
6.60427398 5.57077113 15.09419582
5.05150353 6.64868245 7.82850569
4.20595848 5.76367992 15.87423659
5.51529574 3.35640598 16.17918744
5.23255143 2.55611209 13.59804092
8.06938998 7.55509403 16.36362021
1.20320340 3.56758586 15.75507591
1.80823466 6.32353924 14.86594344
6.29170348 5.32230208 17.72726416
3.90285488 6.00409432 18.56589569
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
5.98197754 2.19462267 13.07546356
0.75033827 0.12691782 14.49720441
7.52151627 8.35073968 16.27108204
1.46977778 2.62648499 15.80291664
1.34007903 5.94228181 15.62671331
7.26325077 5.27482093 17.72323507
4.84776568 6.15461834 18.74540420
3.72580994 6.43298851 17.71035360
--------------------------------------------------------------------------------------------------------
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) : 0.4236811E+04 (-0.2386635E+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 = 46255.53017554
-Hartree energ DENC = -76360.10734283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09745312
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01156609
eigenvalues EBANDS = -1931.75719482
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.81144132 eV
energy without entropy = 4236.82300741 energy(sigma->0) = 4236.81529669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) :-0.4663768E+04 (-0.4566228E+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 = 46255.53017554
-Hartree energ DENC = -76360.10734283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09745312
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01931433
eigenvalues EBANDS = -6595.55653906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.95702249 eV
energy without entropy = -426.97633682 energy(sigma->0) = -426.96346060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5159108E+03 (-0.5136494E+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 = 46255.53017554
-Hartree energ DENC = -76360.10734283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09745312
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01227178
eigenvalues EBANDS = -7111.46028170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.86780768 eV
energy without entropy = -942.88007946 energy(sigma->0) = -942.87189827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1241074E+02 (-0.1236348E+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 = 46255.53017554
-Hartree energ DENC = -76360.10734283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09745312
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01223913
eigenvalues EBANDS = -7123.87099208
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.27855071 eV
energy without entropy = -955.29078984 energy(sigma->0) = -955.28263042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4090079E+00 (-0.4084576E+00)
number of electron 559.9999655 magnetization
augmentation part 51.8874025 magnetization
Broyden mixing:
rms(total) = 0.81224E+01 rms(broyden)= 0.81168E+01
rms(prec ) = 0.84340E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46255.53017554
-Hartree energ DENC = -76360.10734283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.09745312
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01221456
eigenvalues EBANDS = -7124.27997538
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.68755859 eV
energy without entropy = -955.69977315 energy(sigma->0) = -955.69163011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080313E+03 (-0.4705688E+02)
number of electron 559.9999711 magnetization
augmentation part 42.2476373 magnetization
Broyden mixing:
rms(total) = 0.37621E+01 rms(broyden)= 0.37598E+01
rms(prec ) = 0.37948E+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 = 46255.53017554
-Hartree energ DENC = -77664.75377844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.00324199
PAW double counting = 45898.84710265 -45502.20635467
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5771.80542365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.65626972 eV
energy without entropy = -847.66786558 energy(sigma->0) = -847.66013501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4567862E+00 (-0.1443679E+01)
number of electron 559.9999714 magnetization
augmentation part 41.5658846 magnetization
Broyden mixing:
rms(total) = 0.14609E+01 rms(broyden)= 0.14606E+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 = 46255.53017554
-Hartree energ DENC = -77873.75963338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.15601630
PAW double counting = 65549.36910029 -65152.40099773
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5573.82291133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19948349 eV
energy without entropy = -847.21107932 energy(sigma->0) = -847.20334876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3336227E+00 (-0.9644761E-01)
number of electron 559.9999713 magnetization
augmentation part 41.7799470 magnetization
Broyden mixing:
rms(total) = 0.59336E+00 rms(broyden)= 0.59335E+00
rms(prec ) = 0.61070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
1.0863 1.0863 2.4993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46255.53017554
-Hartree energ DENC = -77971.36683724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.10581427
PAW double counting = 75560.66805748 -75163.75296223
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.77887543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86586079 eV
energy without entropy = -846.87745662 energy(sigma->0) = -846.86972607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4948328E-01 (-0.4087119E-01)
number of electron 559.9999713 magnetization
augmentation part 41.7045381 magnetization
Broyden mixing:
rms(total) = 0.85306E-01 rms(broyden)= 0.85260E-01
rms(prec ) = 0.96132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
2.5212 1.0377 1.0377 1.4084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46255.53017554
-Hartree energ DENC = -78096.93825296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01940815
PAW double counting = 83390.27841370 -82993.93665086
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5359.49823790
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81637751 eV
energy without entropy = -846.82797334 energy(sigma->0) = -846.82024279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4906350E-02 (-0.7228415E-02)
number of electron 559.9999713 magnetization
augmentation part 41.6614828 magnetization
Broyden mixing:
rms(total) = 0.59217E-01 rms(broyden)= 0.59187E-01
rms(prec ) = 0.67622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
2.5548 1.6553 1.0262 1.0262 0.6487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46255.53017554
-Hartree energ DENC = -78120.98340579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57799627
PAW double counting = 82962.55553541 -82566.17719340
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5336.05315872
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82128386 eV
energy without entropy = -846.83287969 energy(sigma->0) = -846.82514914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.9827081E-03 (-0.6514008E-03)
number of electron 559.9999713 magnetization
augmentation part 41.6751671 magnetization
Broyden mixing:
rms(total) = 0.33851E-01 rms(broyden)= 0.33848E-01
rms(prec ) = 0.42910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
2.4991 2.2499 1.0338 1.0338 1.0154 1.0154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46255.53017554
-Hartree energ DENC = -78131.99952113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68187343
PAW double counting = 82757.01866724 -82360.55971298
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5325.22055008
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82030115 eV
energy without entropy = -846.83189699 energy(sigma->0) = -846.82416643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1304371E-03 (-0.7273686E-03)
number of electron 559.9999713 magnetization
augmentation part 41.6754162 magnetization
Broyden mixing:
rms(total) = 0.11878E-01 rms(broyden)= 0.11866E-01
rms(prec ) = 0.21143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4974
2.9272 2.5220 1.1448 1.1448 0.9030 0.9200 0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46255.53017554
-Hartree energ DENC = -78150.10060662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82859546
PAW double counting = 82428.50807419 -82031.98217615
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5307.33326084
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82043159 eV
energy without entropy = -846.83202743 energy(sigma->0) = -846.82429687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2682441E-02 (-0.4391805E-03)
number of electron 559.9999713 magnetization
augmentation part 41.6808077 magnetization
Broyden mixing:
rms(total) = 0.13692E-01 rms(broyden)= 0.13686E-01
rms(prec ) = 0.17959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
3.1255 2.5425 1.1410 1.1410 1.1426 1.1426 0.8841 0.8841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46255.53017554
-Hartree energ DENC = -78163.23065846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89977844
PAW double counting = 82331.94373257 -81935.36905866
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5294.32585029
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82311403 eV
energy without entropy = -846.83470987 energy(sigma->0) = -846.82697931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3750267E-02 (-0.2963303E-03)
number of electron 559.9999713 magnetization
augmentation part 41.6801077 magnetization
Broyden mixing:
rms(total) = 0.96730E-02 rms(broyden)= 0.96645E-02
rms(prec ) = 0.12611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5883
3.4580 2.4300 2.2111 1.1221 1.1221 0.9240 1.0147 1.0062 1.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46255.53017554
-Hartree energ DENC = -78171.14319770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92963611
PAW double counting = 82377.00422316 -81980.42748090
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5286.44898735
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82686430 eV
energy without entropy = -846.83846014 energy(sigma->0) = -846.83072958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4661538E-02 (-0.1142196E-03)
number of electron 559.9999713 magnetization
augmentation part 41.6783099 magnetization
Broyden mixing:
rms(total) = 0.35280E-02 rms(broyden)= 0.35222E-02
rms(prec ) = 0.55003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7074
4.8012 2.7624 2.4876 1.0777 1.0777 1.0817 1.0817 0.9056 0.9056 0.8929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46255.53017554
-Hartree energ DENC = -78180.13018230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96458980
PAW double counting = 82479.12333238 -82082.55373905
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.49446905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83152583 eV
energy without entropy = -846.84312168 energy(sigma->0) = -846.83539111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2251506E-02 (-0.4608073E-04)
number of electron 559.9999713 magnetization
augmentation part 41.6767233 magnetization
Broyden mixing:
rms(total) = 0.37145E-02 rms(broyden)= 0.37132E-02
rms(prec ) = 0.44304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7133
5.3260 2.8071 2.4814 1.0113 1.0113 1.0433 1.0433 1.1480 1.1229 0.8898
0.9621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46255.53017554
-Hartree energ DENC = -78184.82174542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97296016
PAW double counting = 82495.22291026 -82098.65769194
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5272.80915278
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83377734 eV
energy without entropy = -846.84537318 energy(sigma->0) = -846.83764262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1165507E-02 (-0.1945441E-04)
number of electron 559.9999713 magnetization
augmentation part 41.6768325 magnetization
Broyden mixing:
rms(total) = 0.24129E-02 rms(broyden)= 0.24114E-02
rms(prec ) = 0.29115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7278
5.6534 2.7992 2.4534 1.3603 1.3603 1.0001 1.0001 1.2523 1.0565 1.0565
0.8706 0.8706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46255.53017554
-Hartree energ DENC = -78186.10585379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96842099
PAW double counting = 82480.05891570 -82083.49443714
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5271.52093098
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83494285 eV
energy without entropy = -846.84653869 energy(sigma->0) = -846.83880813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.7713934E-03 (-0.2918102E-05)
number of electron 559.9999713 magnetization
augmentation part 41.6770959 magnetization
Broyden mixing:
rms(total) = 0.13042E-02 rms(broyden)= 0.13040E-02
rms(prec ) = 0.16944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8724
6.8995 3.2093 2.5574 2.4603 0.9725 0.9725 1.1897 1.1897 1.0429 1.0429
0.8891 0.9580 0.9580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46255.53017554
-Hartree energ DENC = -78186.82738349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96463101
PAW double counting = 82468.01365124 -82071.44961558
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.79593979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83571424 eV
energy without entropy = -846.84731008 energy(sigma->0) = -846.83957952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.5739286E-03 (-0.3874692E-05)
number of electron 559.9999713 magnetization
augmentation part 41.6774459 magnetization
Broyden mixing:
rms(total) = 0.74813E-03 rms(broyden)= 0.74756E-03
rms(prec ) = 0.89900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8676
7.1277 3.4543 2.6025 2.4864 1.2627 1.2627 0.9969 0.9969 1.0243 1.0243
0.8733 0.8733 1.0801 1.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46255.53017554
-Hartree energ DENC = -78187.57616837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96213010
PAW double counting = 82462.53571625 -82065.97254749
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.04436104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83628817 eV
energy without entropy = -846.84788401 energy(sigma->0) = -846.84015345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1112530E-03 (-0.3121828E-05)
number of electron 559.9999713 magnetization
augmentation part 41.6771440 magnetization
Broyden mixing:
rms(total) = 0.64843E-03 rms(broyden)= 0.64733E-03
rms(prec ) = 0.72209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8289
7.3788 3.6071 2.7936 2.4790 1.2994 1.2994 0.9922 0.9922 1.1188 1.1188
0.9178 0.9178 0.9640 0.7839 0.7704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46255.53017554
-Hartree energ DENC = -78187.72034565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96502946
PAW double counting = 82463.76214858 -82067.19909963
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.90307455
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83639942 eV
energy without entropy = -846.84799526 energy(sigma->0) = -846.84026470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3859073E-04 (-0.3701526E-06)
number of electron 559.9999713 magnetization
augmentation part 41.6772844 magnetization
Broyden mixing:
rms(total) = 0.59859E-03 rms(broyden)= 0.59854E-03
rms(prec ) = 0.64350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8376
7.4730 3.8034 2.8184 2.4658 1.6689 1.2640 1.2640 1.0594 1.0594 0.8655
0.8895 0.8895 0.9692 0.9692 0.9713 0.9713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46255.53017554
-Hartree energ DENC = -78187.76741829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96490359
PAW double counting = 82463.23483220 -82066.67069704
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.85700084
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83643801 eV
energy without entropy = -846.84803386 energy(sigma->0) = -846.84030329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2013621E-04 (-0.2057498E-06)
number of electron 559.9999713 magnetization
augmentation part 41.6773258 magnetization
Broyden mixing:
rms(total) = 0.29612E-03 rms(broyden)= 0.29603E-03
rms(prec ) = 0.32675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9175
7.9544 4.7415 2.9446 2.4918 2.2088 1.2733 1.2733 1.0008 1.0008 1.0079
1.0079 1.0314 1.0314 0.8625 0.8625 0.9521 0.9521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46255.53017554
-Hartree energ DENC = -78187.80202569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96539917
PAW double counting = 82465.31330225 -82068.74858087
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.82349539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83645815 eV
energy without entropy = -846.84805399 energy(sigma->0) = -846.84032343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.7030940E-05 (-0.1705984E-06)
number of electron 559.9999713 magnetization
augmentation part 41.6773258 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46255.53017554
-Hartree energ DENC = -78187.84836711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96590450
PAW double counting = 82465.88741259 -82069.32242135
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.77793617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83646518 eV
energy without entropy = -846.84806102 energy(sigma->0) = -846.84033046
--------------------------------------------------------------------------------------------------------
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 -90.3090 2 -90.2964 3 -90.2205 4 -89.9527 5 -90.0495
6 -90.2177 7 -90.4038 8 -90.1680 9 -90.2347 10 -90.1586
11 -89.9285 12 -90.4354 13 -90.2064 14 -90.3357 15 -90.4504
16 -90.2784 17 -91.1869 18 -89.9667 19 -90.3842 20 -90.1893
21 -90.4691 22 -90.2316 23 -90.1655 24 -90.6354 25 -89.9493
26 -90.5815 27 -90.1847 28 -91.1970 29 -90.7728 30 -90.6453
31 -90.5010 32 -75.4453 33 -76.3358 34 -76.1481 35 -75.9931
36 -76.4548 37 -76.1094 38 -76.1386 39 -75.9062 40 -76.0590
41 -76.2315 42 -76.0674 43 -75.6896 44 -76.1919 45 -76.2912
46 -76.1958 47 -76.7374 48 -75.4693 49 -75.9686 50 -76.0982
51 -76.1710 52 -76.4276 53 -76.1788 54 -76.1566 55 -76.1944
56 -76.0488 57 -76.3197 58 -76.0496 59 -76.3573 60 -76.1098
61 -76.0627 62 -76.5056 63 -75.4757 64 -76.5081 65 -76.1309
66 -76.9278 67 -76.5076 68 -76.4197 69 -76.1122 70 -76.5960
71 -76.0700 72 -76.3596 73 -76.0540 74 -76.5349 75 -76.2689
76 -76.7627 77 -76.2853 78 -76.3608 79 -75.4949 80 -76.0935
81 -76.0849 82 -76.5367 83 -76.4941 84 -76.2355 85 -76.1574
86 -76.9378 87 -76.0479 88 -76.5264 89 -76.0385 90 -76.4965
91 -76.1706 92 -76.1352 93 -76.1806 94 -76.2149 95 -76.5329
96 -76.5428 97 -76.3300 98 -76.3448 99 -75.9804 100 -76.2782
101 -74.8333 102 -38.9321 103 -40.6637 104 -38.9660 105 -40.6254
106 -38.9463 107 -40.7119 108 -38.9712 109 -40.6976 110 -40.4695
111 -40.2907 112 -40.6061 113 -40.2259 114 -40.1074 115 -40.5031
116 -38.8377 117 -38.9072
E-fermi : -1.3254 XC(G=0): -6.1381 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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277 -2.5024 2.00000
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280 -1.4935 1.99946
281 2.5494 -0.00000
282 3.1310 -0.00000
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286 4.4566 0.00000
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290 4.8602 0.00000
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300 5.5163 0.00000
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302 5.6640 0.00000
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304 5.7846 0.00000
305 5.8690 0.00000
306 5.9012 0.00000
307 5.9958 0.00000
308 6.0209 0.00000
309 6.0897 0.00000
310 6.0999 0.00000
311 6.2080 0.00000
312 6.2256 0.00000
313 6.2379 0.00000
314 6.2818 0.00000
315 6.3344 0.00000
316 6.3520 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.807 -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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-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.907 -0.001
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.197 0.016 0.075 -0.080 -0.008 -0.033
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0.016 -0.011 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.021 5.977 0.046 -0.009 -1.965
-0.080 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.018
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57933.70342 57690.59030-69368.95234 -0.24661 393.83331 -201.00935
Hartree 67854.26224 67397.44888-57063.77302 38.65820 444.84006 -142.77183
E(xc) -2610.92090 -2609.59726 -2611.17897 0.79174 -0.26210 -0.48151
Local ************************118522.59641 -19.01605 -866.09734 312.52171
n-local -800.31163 -794.85837 -781.82477 -10.42073 -4.24143 1.69041
augment 335.03499 331.84157 330.22639 -0.06207 2.12814 1.76602
Kinetic 10527.46172 10475.60620 10449.05226 -1.99561 31.10754 24.84238
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1331842 -24.7433497 -40.2568423 7.7088834 1.3081817 -3.4421669
in kB -12.3400326 -17.8211907 -28.9946539 5.5522588 0.9422069 -2.4791919
external PRESSURE = -19.7186258 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
-----------------------------------------------------------------------------------------------
0.500E+01 0.113E+02 0.740E+02 -.450E+01 -.104E+02 -.739E+02 -.469E+00 -.777E+00 -.208E-01 -.325E-04 -.846E-04 -.147E-03
0.233E+01 0.785E+01 0.232E+03 -.248E+01 -.764E+01 -.232E+03 0.814E-01 -.260E+00 -.310E+00 -.266E-04 -.856E-04 0.234E-03
0.439E+02 0.579E+02 -.456E+03 -.438E+02 -.590E+02 0.456E+03 -.911E-01 0.106E+01 0.233E+00 -.170E-04 -.140E-03 0.256E-03
0.241E+01 -.909E+01 0.508E+03 -.274E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.146E+01 0.132E-03 -.328E-04 0.173E-03
0.181E+02 -.965E+00 -.764E+02 -.152E+02 0.222E+01 0.770E+02 -.289E+01 -.739E+00 -.120E+01 -.168E-03 -.108E-03 -.372E-03
0.816E+01 0.297E+00 0.376E+03 -.798E+01 -.114E+00 -.376E+03 -.195E+00 -.162E+00 0.288E+00 -.730E-04 -.389E-04 0.405E-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 0.886E-05 -.187E-04 0.808E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.111E-04 -.572E-04 0.220E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.691E-05 0.233E-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 -.884E-05 0.473E-04 -.343E-04
-.351E+02 0.377E+02 -.272E+02 0.410E+02 -.405E+02 0.228E+02 -.589E+01 0.281E+01 0.435E+01 -.107E-04 -.314E-04 0.394E-04
0.448E+02 0.545E+02 -.978E+02 -.507E+02 -.592E+02 0.946E+02 0.585E+01 0.463E+01 0.320E+01 -.605E-04 -.716E-04 0.248E-04
0.438E+02 -.793E+02 -.146E+03 -.484E+02 0.862E+02 0.145E+03 0.463E+01 -.692E+01 0.529E+00 -.509E-04 -.662E-04 0.756E-04
-.239E+02 0.755E+02 -.163E+03 0.264E+02 -.833E+02 0.164E+03 -.240E+01 0.777E+01 -.515E+00 -.224E-05 -.440E-04 0.256E-03
0.335E+02 0.235E+01 -.201E+03 -.377E+02 -.552E+01 0.208E+03 0.420E+01 0.313E+01 -.651E+01 -.708E-04 -.536E-04 0.411E-03
-.912E+02 0.381E+01 -.156E+03 0.996E+02 -.406E+01 0.156E+03 -.827E+01 0.335E+00 -.266E+00 0.153E-04 -.702E-05 0.126E-03
-.626E+02 -.304E+02 -.139E+03 0.707E+02 0.314E+02 0.141E+03 -.806E+01 -.109E+01 -.175E+01 -.198E-03 -.283E-04 0.631E-04
0.375E+02 -.598E+02 -.719E+02 -.392E+02 0.633E+02 0.647E+02 0.178E+01 -.354E+01 0.728E+01 -.749E-04 -.334E-04 0.275E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.621E+02 0.974E+02 0.362E-12 -.497E-13 0.114E-12 0.137E+03 0.622E+02 -.975E+02 -.612E-04 -.102E-02 0.297E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.028544 0.113926 0.061135
3.62532 1.19678 7.19420 -0.075281 -0.051423 -0.075336
2.91750 0.85100 14.23571 -0.005426 -0.018386 0.046468
0.96230 3.86229 3.50492 -0.005705 -0.034446 -0.021308
0.89405 3.71081 10.83523 -0.034004 0.515271 -0.564724
3.40850 3.60253 5.35461 -0.014778 0.020696 -0.078526
3.34920 3.36426 12.56347 -0.016047 -0.014747 0.033048
1.23929 6.13935 8.94711 -0.104166 -0.193937 0.233521
3.68274 6.07182 7.18273 -0.028611 -0.001979 0.044238
3.29005 5.75081 14.49052 0.020389 0.000060 0.134342
1.08982 8.71998 3.43246 -0.001285 -0.011909 -0.035157
0.84398 8.52481 10.85858 0.402446 -0.321782 -0.067315
3.48793 8.48349 5.35145 -0.014850 -0.034463 -0.083262
3.36308 8.15552 12.63325 0.047184 0.039294 0.005783
6.07189 1.67656 9.05853 0.023528 -0.034482 -0.216562
8.45604 0.95268 7.21879 0.071604 -0.031066 -0.109723
7.91906 1.20898 14.46433 0.025911 0.007748 0.017532
5.79779 3.58460 3.47826 0.034989 -0.017352 -0.013321
5.83046 4.12716 10.79817 -0.259818 0.870509 -0.199817
8.23616 3.37556 5.37470 0.018549 0.060856 -0.083181
8.16278 3.46124 12.55982 0.024369 0.014700 0.066545
6.14379 6.60354 9.02142 -0.064155 -0.091101 0.116623
8.51838 5.88055 7.14556 0.062446 0.023279 0.030780
8.01101 6.38681 15.21449 -0.079604 -0.067650 -0.005522
5.86898 8.46188 3.45629 0.038002 -0.002330 0.007018
5.73321 9.00119 10.85066 0.361004 -0.677063 0.591398
8.33456 8.27454 5.30321 0.004601 0.001343 -0.107033
8.19365 8.35704 12.75833 0.052299 0.077945 0.019154
9.42064 3.77895 15.25125 0.002535 -0.019621 -0.006040
5.26218 2.10458 15.18837 0.025142 0.019136 -0.031384
5.61233 4.99116 16.26335 -0.144100 0.086873 -0.289534
0.68013 0.15666 2.41968 -0.010434 -0.016877 0.016471
0.77674 0.28839 10.27115 -0.085759 -0.042936 0.034288
2.92021 2.35439 6.28671 0.005261 0.005627 0.036087
2.90067 1.80663 12.90673 -0.024083 -0.009043 -0.010220
1.48725 2.62644 2.51923 0.005775 0.037686 0.010056
1.50449 2.70336 9.72062 -0.033380 -0.181073 -0.089513
4.05737 4.77897 6.27447 0.023941 -0.074833 -0.010892
3.48083 4.23807 13.94474 0.053710 0.029495 -0.039452
4.51547 3.01862 4.31122 0.031185 -0.022559 0.010063
4.35234 3.66185 11.25916 -0.454609 -0.659738 1.167276
2.15280 4.25210 4.55288 -0.039420 0.019808 0.017977
1.92132 3.96806 12.02899 0.015555 0.034116 -0.013019
2.58763 0.69299 8.34567 0.020642 -0.006479 -0.012959
1.44185 0.68446 14.90575 0.004784 0.017727 0.012419
0.11914 1.41836 7.87318 -0.032765 0.020366 -0.016166
8.72146 2.26843 15.44463 0.011100 0.011529 -0.024771
0.47749 5.07869 2.56876 -0.005516 -0.014585 0.024187
0.67346 5.14452 10.10211 -0.282027 0.161608 -0.464384
2.98699 7.24018 6.28258 -0.013472 0.051328 -0.011010
3.75292 6.70227 13.23714 -0.001174 -0.027902 0.003423
1.59822 7.43957 2.49717 0.003554 0.000712 0.018700
1.38621 7.59228 9.65365 -0.054272 0.124205 -0.034197
4.09230 9.67716 6.28416 0.020171 -0.025750 0.023380
3.64179 9.19556 13.85187 -0.004389 0.014893 -0.030292
4.62673 7.89546 4.34654 0.014270 0.004307 0.028116
4.26854 8.48829 11.32903 0.198367 -0.000487 -0.102996
2.25809 9.11915 4.50065 -0.018821 0.026555 0.028952
1.81064 8.36596 12.16755 0.036549 0.018999 0.030259
2.68258 5.63446 8.39551 0.066160 0.019787 -0.073209
0.26254 6.26723 7.65904 -0.017558 0.059236 -0.085158
9.01394 5.24060 15.93655 0.013000 -0.063045 -0.039028
5.41966 9.63397 2.44706 0.010824 -0.014970 0.009232
5.59094 0.79048 10.34187 0.080976 -0.059794 0.260316
7.94797 1.90773 6.00750 -0.026000 0.022619 0.041882
7.64018 1.98540 13.04760 0.002955 -0.006689 -0.028362
6.32127 2.31611 2.53522 -0.016877 0.021374 0.007984
6.40232 3.17232 9.60885 0.082884 -0.061371 0.195331
8.54868 4.34355 6.64167 -0.014147 -0.091155 -0.035804
9.00703 4.19019 13.72405 0.022459 -0.014802 0.026420
9.48451 3.21744 4.35364 0.051255 -0.033533 0.000149
9.20524 3.18990 11.41077 1.065088 -0.327857 -1.725691
6.96219 3.95791 4.55639 -0.042065 0.012342 0.013435
6.86680 4.25624 12.05033 0.015233 0.004712 0.014139
7.37668 0.95853 8.42851 -0.090240 0.025056 0.083899
6.48882 0.97451 15.24884 0.022173 -0.029431 -0.019143
4.93530 1.82047 7.91530 0.075178 0.014155 0.089766
3.79981 1.47058 15.48286 -0.004171 -0.009511 0.043741
5.38295 4.77343 2.47535 -0.004939 -0.002715 -0.006946
5.71103 5.65066 10.26152 -0.203152 0.070100 -0.352353
8.03299 6.78748 5.88898 -0.033516 0.041992 0.000448
8.22975 7.01864 13.70446 0.083607 0.012782 -0.061001
6.36138 7.17899 2.51733 0.011616 0.019505 0.011328
6.30128 8.10329 9.62575 -0.005880 0.132446 -0.043500
8.65088 9.21306 6.59520 0.010398 -0.023334 0.020698
8.62701 9.55438 13.91797 -0.033594 0.017562 -0.043796
9.58184 8.14126 4.28272 0.061606 -0.025779 0.014596
9.10970 8.08260 11.38462 -0.652669 0.536206 1.548770
7.06457 8.87128 4.48811 -0.056873 0.041707 -0.003166
6.74217 8.83418 12.16519 0.004713 0.013189 0.008085
7.54638 6.06967 8.42733 -0.024220 -0.006927 -0.004634
6.60427 5.57077 15.09420 0.080481 -0.025473 -0.162732
5.05150 6.64868 7.82851 0.008243 0.023752 -0.045998
4.20596 5.76368 15.87424 0.125222 -0.072339 0.061279
5.51530 3.35641 16.17919 0.061112 0.013276 -0.052515
5.23255 2.55611 13.59804 -0.015530 0.005906 -0.048831
8.06939 7.55509 16.36362 -0.009584 -0.082970 -0.067550
1.20320 3.56759 15.75508 -0.017800 -0.033256 -0.004777
1.80823 6.32354 14.86594 0.068117 0.006929 -0.067668
6.29170 5.32230 17.72726 -0.236366 0.061452 -0.085022
3.90285 6.00409 18.56590 -0.532299 0.099137 0.535296
0.98784 1.10046 2.51593 0.003467 -0.014061 -0.012836
1.92887 2.91052 1.70251 0.007590 -0.014447 -0.005568
0.91756 5.97300 2.56970 0.009677 0.007959 -0.010887
2.02938 7.68826 1.66312 0.000290 -0.016964 0.006252
5.75480 0.82636 2.53414 0.003865 -0.012547 -0.027237
6.69750 2.58163 1.68004 0.000094 -0.010417 0.002305
5.75744 5.69562 2.54052 0.012953 0.014878 -0.010875
6.75099 7.43171 1.66419 0.004873 -0.020745 0.006059
5.98198 2.19462 13.07546 0.041703 -0.009958 -0.050195
0.75034 0.12692 14.49720 0.011306 -0.001889 -0.013839
7.52152 8.35074 16.27108 -0.024102 -0.007681 -0.052437
1.46978 2.62648 15.80292 0.023736 0.014113 0.009835
1.34008 5.94228 15.62671 -0.006067 -0.038340 0.166611
7.26325 5.27482 17.72324 0.111628 0.090226 0.061872
4.84777 6.15462 18.74540 -0.011207 -0.013196 -0.075492
3.72581 6.43299 17.71035 0.043917 0.018203 0.054901
-----------------------------------------------------------------------------------
total drift: 0.053681 0.077436 0.009182
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8364651797 eV
energy without entropy= -846.8480610228 energy(sigma->0) = -846.84033046
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.471 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.967 0.491 2.081
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.514 2.119
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.519 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.030 0.556 2.222
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.945 0.468 2.032
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.943
29 0.624 0.957 0.474 2.055
30 0.627 0.976 0.493 2.096
31 0.622 0.957 0.478 2.057
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.237 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.238 2.973 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.988 0.006 4.228
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.237
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 2.946 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 4.243
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.995 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 2.954 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 4.213
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.947 0.005 4.186
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.241 2.983 0.007 4.231
93 1.231 3.007 0.005 4.242
94 1.237 2.970 0.006 4.212
95 1.233 2.991 0.005 4.229
96 1.244 2.986 0.010 4.241
97 1.243 2.955 0.011 4.209
98 1.245 2.958 0.011 4.215
99 1.243 2.964 0.010 4.217
100 1.244 2.959 0.011 4.213
101 1.249 2.944 0.015 4.208
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.152 0.006 0.000 0.158
116 0.155 0.006 0.000 0.161
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.13 239.31 16.11 363.55
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): 1077.047
User time (sec): 892.220
System time (sec): 184.826
Elapsed time (sec): 1077.399
Maximum memory used (kb): 944164.
Average memory used (kb): N/A
Minor page faults: 311789
Major page faults: 0
Voluntary context switches: 22344