iterations/neb0_image04_iter74_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 00:10:21
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.337 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.837 0.539- 57 1.62 51 1.62 55 1.62 59 1.63
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.355 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.822 0.656 0.650- 92 1.63 97 1.64 82 1.66 62 1.69
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.858 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.967 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.540 0.215 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.575 0.511 0.695- 95 1.64 92 1.64 94 1.64 100 1.66
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 0.436 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 0.071 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 1.67
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.386 0.688 0.566- 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 1.62
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 0.926 0.538 0.680- 29 1.66 24 1.69
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.203 0.557- 17 1.64 21 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.924 0.430 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.58 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.437 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.390 0.150 0.661- 30 1.62 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.844 0.720 0.585- 28 1.64 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.885 0.980 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.677 0.573 0.646- 24 1.63 31 1.64
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.431 0.589 0.678- 31 1.64 10 1.66
95 0.564 0.343 0.691- 30 1.62 31 1.64
96 0.538 0.264 0.581- 110 0.98 30 1.65
97 0.829 0.777 0.699- 112 0.97 24 1.64
98 0.123 0.366 0.672- 113 0.98 29 1.62
99 0.185 0.650 0.634- 114 0.97 10 1.63
100 0.644 0.540 0.758- 115 0.98 31 1.66
101 0.403 0.620 0.792- 116 0.98 117 0.99
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.614 0.225 0.558- 96 0.98
111 0.077 0.013 0.619- 45 0.98
112 0.771 0.857 0.695- 97 0.97
113 0.150 0.270 0.675- 98 0.98
114 0.134 0.610 0.666- 99 0.97
115 0.744 0.540 0.758- 100 0.98
116 0.501 0.631 0.799- 101 0.98
117 0.393 0.659 0.753- 101 0.99
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
0.299828210 0.086995220 0.607754340
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343736900 0.345169170 0.536232130
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.337116950 0.590152770 0.618714990
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345613090 0.836971040 0.539218440
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812911070 0.123846270 0.617359860
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837713430 0.354910480 0.536146900
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.821552300 0.655892540 0.649961620
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840911650 0.857760320 0.544731000
0.966563080 0.387656140 0.650881740
0.540160400 0.215123450 0.648281210
0.574510050 0.510585840 0.694736610
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.298453220 0.185224980 0.550971550
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.356723680 0.435631150 0.594946360
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.197123460 0.406971590 0.513479020
0.265553040 0.071117070 0.356231120
0.148184740 0.070546380 0.636281540
0.012226590 0.145558030 0.336063180
0.895047620 0.232719470 0.659099840
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385894580 0.688182770 0.565545390
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374094150 0.943745330 0.591140200
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186211620 0.858096880 0.519385900
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925588200 0.537864810 0.680016290
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784301790 0.202951810 0.556673060
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.923712770 0.429671410 0.585901920
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704810300 0.436725940 0.514417740
0.757023620 0.098367930 0.359767150
0.666512680 0.099720160 0.651091670
0.506479600 0.186823210 0.337860890
0.390427740 0.149703350 0.661177480
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.843734660 0.720098660 0.585165660
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.884937070 0.980126860 0.594157140
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691888100 0.906661580 0.519247320
0.774439330 0.622893030 0.359716800
0.677024700 0.572816310 0.645679150
0.518404930 0.682313640 0.334156250
0.431067530 0.589251140 0.677665120
0.564438810 0.343241200 0.690934640
0.537956430 0.263647150 0.580636040
0.828925930 0.776636530 0.698566680
0.122977890 0.366153580 0.672456300
0.184838780 0.649549950 0.634123050
0.644124800 0.540377230 0.758078470
0.402655710 0.619686690 0.791551080
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
0.614460030 0.225027990 0.558453290
0.077295390 0.013155980 0.618865920
0.771105280 0.857255280 0.694890970
0.149858590 0.269534790 0.674522410
0.134452550 0.609879330 0.665915120
0.744180910 0.539997620 0.757553850
0.500519440 0.631031250 0.799199520
0.393438550 0.659391450 0.753051940
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
0.29982821 0.08699522 0.60775434
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34373690 0.34516917 0.53623213
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33711695 0.59015277 0.61871499
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34561309 0.83697104 0.53921844
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81291107 0.12384627 0.61735986
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83771343 0.35491048 0.53614690
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82155230 0.65589254 0.64996162
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84091165 0.85776032 0.54473100
0.96656308 0.38765614 0.65088174
0.54016040 0.21512345 0.64828121
0.57451005 0.51058584 0.69473661
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.29845322 0.18522498 0.55097155
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35672368 0.43563115 0.59494636
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19712346 0.40697159 0.51347902
0.26555304 0.07111707 0.35623112
0.14818474 0.07054638 0.63628154
0.01222659 0.14555803 0.33606318
0.89504762 0.23271947 0.65909984
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38589458 0.68818277 0.56554539
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37409415 0.94374533 0.59114020
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18621162 0.85809688 0.51938590
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92558820 0.53786481 0.68001629
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78430179 0.20295181 0.55667306
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92371277 0.42967141 0.58590192
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70481030 0.43672594 0.51441774
0.75702362 0.09836793 0.35976715
0.66651268 0.09972016 0.65109167
0.50647960 0.18682321 0.33786089
0.39042774 0.14970335 0.66117748
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84373466 0.72009866 0.58516566
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88493707 0.98012686 0.59415714
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69188810 0.90666158 0.51924732
0.77443933 0.62289303 0.35971680
0.67702470 0.57281631 0.64567915
0.51840493 0.68231364 0.33415625
0.43106753 0.58925114 0.67766512
0.56443881 0.34324120 0.69093464
0.53795643 0.26364715 0.58063604
0.82892593 0.77663653 0.69856668
0.12297789 0.36615358 0.67245630
0.18483878 0.64954995 0.63412305
0.64412480 0.54037723 0.75807847
0.40265571 0.61968669 0.79155108
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
0.61446003 0.22502799 0.55845329
0.07729539 0.01315598 0.61886592
0.77110528 0.85725528 0.69489097
0.14985859 0.26953479 0.67452241
0.13445255 0.60987933 0.66591512
0.74418091 0.53999762 0.75755385
0.50051944 0.63103125 0.79919952
0.39343855 0.65939145 0.75305194
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.92162202 0.84770926 14.23827420
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34948235 3.36343885 12.56267475
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.28497544 5.75063744 14.49505680
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36776455 8.15571364 12.63263706
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92126560 1.20679769 14.46330924
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.16294773 3.45836129 12.56067801
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
8.00546851 6.39122680 15.22709285
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.19411221 8.35829104 12.76178355
9.41849995 3.77744548 15.24864912
5.26349579 2.09623174 15.18772474
5.59820977 4.97531181 16.27606698
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.90822368 1.80489148 12.90798516
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47602969 4.24492933 13.93821294
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.92083407 3.96566140 12.02962217
2.58763380 0.69298749 8.34566869
1.44395953 0.68742650 14.90660031
0.11913981 1.41836402 7.87318064
8.72163042 2.26769299 15.44118014
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.76028027 6.70587313 13.24941642
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.64529311 9.19615649 13.84904344
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81450561 8.36157059 12.16800666
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01922761 5.24112683 15.93120404
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64248762 1.97762738 13.04155831
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
9.00095282 4.18685571 13.72632269
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86789710 4.25559731 12.05161420
7.37668040 0.95852859 8.42850966
6.49471284 0.97170515 15.25356730
4.93529930 1.82046514 7.91529682
3.80445284 1.45875735 15.48985442
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.22162052 7.01687177 13.70907383
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62310999 9.55066976 13.91972335
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74197905 8.83480057 12.16476005
7.54638465 6.06966901 8.42733008
6.59714532 5.58170543 15.12676451
5.05150353 6.64868245 7.82850569
4.20045995 5.74185167 15.87612158
5.50007239 3.34465209 16.18699565
5.24201960 2.56906220 13.60295534
8.07731952 7.56779487 16.36579664
1.19833591 3.56791765 15.75409101
1.80112822 6.32942257 14.85603190
6.27655817 5.26560865 17.76001981
3.92360609 6.03842541 18.54420541
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
5.98749516 2.19274474 13.08326497
0.75319101 0.12819608 14.49859274
7.51389660 8.35336977 16.27968328
1.46027006 2.62643324 15.80249517
1.31014867 5.94285935 15.60084634
7.25153692 5.26190961 17.74772918
4.87722159 6.14897043 18.72339061
3.83379113 6.42532129 17.64225987
--------------------------------------------------------------------------------------------------------
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 426162. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12096. 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) : 0.4237143E+04 (-0.2386648E+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 = 46203.74399025
-Hartree energ DENC = -76308.30320222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13352587
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00908589
eigenvalues EBANDS = -1931.48177381
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.14337061 eV
energy without entropy = 4237.15245650 energy(sigma->0) = 4237.14639924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665991E+04 (-0.4569181E+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 = 46203.74399025
-Hartree energ DENC = -76308.30320222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13352587
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01890236
eigenvalues EBANDS = -6597.50084599
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.84771333 eV
energy without entropy = -428.86661569 energy(sigma->0) = -428.85401411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140288E+03 (-0.5117954E+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 = 46203.74399025
-Hartree energ DENC = -76308.30320222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13352587
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01180684
eigenvalues EBANDS = -7111.52250950
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.87647236 eV
energy without entropy = -942.88827920 energy(sigma->0) = -942.88040797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231470E+02 (-0.1226850E+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 = 46203.74399025
-Hartree energ DENC = -76308.30320222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13352587
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01178658
eigenvalues EBANDS = -7123.83718738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.19117050 eV
energy without entropy = -955.20295708 energy(sigma->0) = -955.19509936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4055376E+00 (-0.4050046E+00)
number of electron 559.9999878 magnetization
augmentation part 51.8833731 magnetization
Broyden mixing:
rms(total) = 0.81232E+01 rms(broyden)= 0.81176E+01
rms(prec ) = 0.84347E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46203.74399025
-Hartree energ DENC = -76308.30320222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13352587
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01177822
eigenvalues EBANDS = -7124.24271661
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.59670808 eV
energy without entropy = -955.60848630 energy(sigma->0) = -955.60063415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080075E+03 (-0.4703921E+02)
number of electron 559.9999905 magnetization
augmentation part 42.2430574 magnetization
Broyden mixing:
rms(total) = 0.37624E+01 rms(broyden)= 0.37601E+01
rms(prec ) = 0.37950E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46203.74399025
-Hartree energ DENC = -77611.80454461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.02881056
PAW double counting = 45905.91642809 -45509.27009645
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5772.93254182
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58918716 eV
energy without entropy = -847.60078300 energy(sigma->0) = -847.59305244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4551368E+00 (-0.1442538E+01)
number of electron 559.9999906 magnetization
augmentation part 41.5631339 magnetization
Broyden mixing:
rms(total) = 0.14608E+01 rms(broyden)= 0.14605E+01
rms(prec ) = 0.14887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
1.2785 1.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46203.74399025
-Hartree energ DENC = -77820.01048851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.17472214
PAW double counting = 65565.79625229 -65168.81718383
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5575.75010952
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13405038 eV
energy without entropy = -847.14564620 energy(sigma->0) = -847.13791565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3332307E+00 (-0.9638341E-01)
number of electron 559.9999906 magnetization
augmentation part 41.7757869 magnetization
Broyden mixing:
rms(total) = 0.59337E+00 rms(broyden)= 0.59335E+00
rms(prec ) = 0.61067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5567
1.0860 1.0860 2.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46203.74399025
-Hartree energ DENC = -77917.04211292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.12922881
PAW double counting = 75586.47625234 -75189.55278967
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5482.28415530
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80081967 eV
energy without entropy = -846.81241550 energy(sigma->0) = -846.80468494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4870253E-01 (-0.4065398E-01)
number of electron 559.9999906 magnetization
augmentation part 41.7009213 magnetization
Broyden mixing:
rms(total) = 0.85345E-01 rms(broyden)= 0.85299E-01
rms(prec ) = 0.96108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
2.5216 1.0374 1.0374 1.4062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46203.74399025
-Hartree energ DENC = -78041.56026604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02729883
PAW double counting = 83416.42689748 -83020.07188221
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5363.04692226
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75211714 eV
energy without entropy = -846.76371297 energy(sigma->0) = -846.75598242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5377179E-02 (-0.7339800E-02)
number of electron 559.9999906 magnetization
augmentation part 41.6573664 magnetization
Broyden mixing:
rms(total) = 0.59618E-01 rms(broyden)= 0.59588E-01
rms(prec ) = 0.67905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3804
2.5549 1.6501 1.0254 1.0254 0.6463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46203.74399025
-Hartree energ DENC = -78065.37206497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59172198
PAW double counting = 82996.20773211 -82599.81617964
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5339.84146087
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75749432 eV
energy without entropy = -846.76909015 energy(sigma->0) = -846.76135960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.7303562E-03 (-0.6664949E-03)
number of electron 559.9999906 magnetization
augmentation part 41.6712162 magnetization
Broyden mixing:
rms(total) = 0.34227E-01 rms(broyden)= 0.34224E-01
rms(prec ) = 0.43146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
2.5042 2.2242 1.0355 1.0355 1.0119 1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46203.74399025
-Hartree energ DENC = -78076.08566273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69281584
PAW double counting = 82790.57521409 -82394.10297978
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5329.30890846
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75676396 eV
energy without entropy = -846.76835980 energy(sigma->0) = -846.76062924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4018937E-03 (-0.7149369E-03)
number of electron 559.9999906 magnetization
augmentation part 41.6712189 magnetization
Broyden mixing:
rms(total) = 0.11961E-01 rms(broyden)= 0.11948E-01
rms(prec ) = 0.21186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4967
2.9289 2.5228 1.1441 1.1441 0.9040 0.9166 0.9166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46203.74399025
-Hartree energ DENC = -78093.65754999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83840367
PAW double counting = 82464.62773869 -82068.08959380
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5311.94892150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75716586 eV
energy without entropy = -846.76876169 energy(sigma->0) = -846.76103113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2842035E-02 (-0.4410917E-03)
number of electron 559.9999906 magnetization
augmentation part 41.6767041 magnetization
Broyden mixing:
rms(total) = 0.13750E-01 rms(broyden)= 0.13744E-01
rms(prec ) = 0.17958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
3.1262 2.5435 1.1418 1.1418 1.1421 1.1421 0.8906 0.8906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46203.74399025
-Hartree energ DENC = -78106.69821325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90905045
PAW double counting = 82361.01161588 -81964.42274187
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5299.03247617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76000789 eV
energy without entropy = -846.77160373 energy(sigma->0) = -846.76387317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3932810E-02 (-0.3114094E-03)
number of electron 559.9999906 magnetization
augmentation part 41.6763043 magnetization
Broyden mixing:
rms(total) = 0.97123E-02 rms(broyden)= 0.97034E-02
rms(prec ) = 0.12580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5853
3.4503 2.4466 2.1457 1.1339 1.1339 1.0254 0.9241 1.0039 1.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46203.74399025
-Hartree energ DENC = -78114.50386729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93717262
PAW double counting = 82407.37841608 -82010.78716423
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5291.26125496
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76394070 eV
energy without entropy = -846.77553654 energy(sigma->0) = -846.76780598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4617723E-02 (-0.1183503E-03)
number of electron 559.9999906 magnetization
augmentation part 41.6741751 magnetization
Broyden mixing:
rms(total) = 0.35866E-02 rms(broyden)= 0.35806E-02
rms(prec ) = 0.55410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7027
4.7672 2.7480 2.4889 1.0815 1.0815 1.0760 1.0760 0.9071 0.9071 0.8933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46203.74399025
-Hartree energ DENC = -78123.13204742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97321278
PAW double counting = 82506.80413012 -82110.22092062
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5282.66569035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76855842 eV
energy without entropy = -846.78015426 energy(sigma->0) = -846.77242370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2266687E-02 (-0.4357348E-04)
number of electron 559.9999906 magnetization
augmentation part 41.6727904 magnetization
Broyden mixing:
rms(total) = 0.37186E-02 rms(broyden)= 0.37173E-02
rms(prec ) = 0.44400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7169
5.3160 2.8094 2.4821 1.0257 1.0257 1.0428 1.0428 1.1669 1.1290 0.9228
0.9228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46203.74399025
-Hartree energ DENC = -78127.71065638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98011378
PAW double counting = 82524.68116662 -82128.10192132
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.09228488
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77082511 eV
energy without entropy = -846.78242095 energy(sigma->0) = -846.77469039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1167826E-02 (-0.2209805E-04)
number of electron 559.9999906 magnetization
augmentation part 41.6728723 magnetization
Broyden mixing:
rms(total) = 0.25342E-02 rms(broyden)= 0.25324E-02
rms(prec ) = 0.30164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7233
5.6544 2.8088 2.4543 1.2992 1.2992 1.0028 1.0028 1.3268 1.0545 1.0545
0.8614 0.8614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46203.74399025
-Hartree energ DENC = -78129.03508613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97551545
PAW double counting = 82510.09238842 -82113.51411132
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.76345642
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77199294 eV
energy without entropy = -846.78358877 energy(sigma->0) = -846.77585822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.7437984E-03 (-0.2973460E-05)
number of electron 559.9999906 magnetization
augmentation part 41.6731546 magnetization
Broyden mixing:
rms(total) = 0.13591E-02 rms(broyden)= 0.13588E-02
rms(prec ) = 0.17404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8693
6.8519 3.2034 2.5325 2.5026 0.9736 0.9736 1.1904 1.1904 1.0401 1.0401
0.8975 0.9525 0.9525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46203.74399025
-Hartree energ DENC = -78129.74839891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97180110
PAW double counting = 82498.09351078 -82101.51572900
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.04667778
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77273674 eV
energy without entropy = -846.78433257 energy(sigma->0) = -846.77660201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5744208E-03 (-0.3994773E-05)
number of electron 559.9999906 magnetization
augmentation part 41.6734816 magnetization
Broyden mixing:
rms(total) = 0.72087E-03 rms(broyden)= 0.72020E-03
rms(prec ) = 0.87249E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8629
7.1189 3.4472 2.6061 2.4860 0.9949 0.9949 1.2411 1.2411 1.0205 1.0205
0.8697 0.8697 1.0847 1.0847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46203.74399025
-Hartree energ DENC = -78130.50501064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96954433
PAW double counting = 82492.11568668 -82095.53874096
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.28754765
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77331116 eV
energy without entropy = -846.78490699 energy(sigma->0) = -846.77717643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.1067278E-03 (-0.3115224E-05)
number of electron 559.9999906 magnetization
augmentation part 41.6731939 magnetization
Broyden mixing:
rms(total) = 0.67084E-03 rms(broyden)= 0.66976E-03
rms(prec ) = 0.74593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8227
7.3492 3.5942 2.7990 2.4783 1.2838 1.2838 0.9894 0.9894 1.1792 0.9273
0.9273 1.0664 0.9681 0.8445 0.6601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46203.74399025
-Hartree energ DENC = -78130.65183430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97221635
PAW double counting = 82493.81607505 -82097.23915801
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.14347405
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77341788 eV
energy without entropy = -846.78501372 energy(sigma->0) = -846.77728316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3998300E-04 (-0.3359824E-06)
number of electron 559.9999906 magnetization
augmentation part 41.6733291 magnetization
Broyden mixing:
rms(total) = 0.60654E-03 rms(broyden)= 0.60650E-03
rms(prec ) = 0.65265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8375
7.4572 3.8042 2.8156 2.4559 1.7890 1.2189 1.2189 0.9751 0.9751 1.0596
1.0596 0.8710 0.8805 0.8805 0.9691 0.9691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46203.74399025
-Hartree energ DENC = -78130.70074477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97218074
PAW double counting = 82493.23230171 -82096.65427333
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.09567928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77345787 eV
energy without entropy = -846.78505370 energy(sigma->0) = -846.77732315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2164735E-04 (-0.2208062E-06)
number of electron 559.9999906 magnetization
augmentation part 41.6733818 magnetization
Broyden mixing:
rms(total) = 0.27832E-03 rms(broyden)= 0.27821E-03
rms(prec ) = 0.30933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9110
7.8760 4.7406 2.9417 2.5011 2.2406 0.9948 0.9948 1.2394 1.2394 1.0158
1.0158 1.0379 1.0379 0.8533 0.8533 0.9526 0.9526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46203.74399025
-Hartree energ DENC = -78130.73976907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97261543
PAW double counting = 82495.51266943 -82098.93399072
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.05776166
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77347951 eV
energy without entropy = -846.78507535 energy(sigma->0) = -846.77734479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.7145762E-05 (-0.1679715E-06)
number of electron 559.9999906 magnetization
augmentation part 41.6733818 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46203.74399025
-Hartree energ DENC = -78130.78919978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97323468
PAW double counting = 82495.90409915 -82099.32519585
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.00918193
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77348666 eV
energy without entropy = -846.78508250 energy(sigma->0) = -846.77735194
--------------------------------------------------------------------------------------------------------
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 -90.3194 2 -90.3026 3 -90.2447 4 -89.9525 5 -90.0587
6 -90.2206 7 -90.4162 8 -90.1763 9 -90.2407 10 -90.1800
11 -89.9280 12 -90.4506 13 -90.2092 14 -90.3411 15 -90.4590
16 -90.2843 17 -91.2110 18 -89.9663 19 -90.3988 20 -90.1921
21 -90.4815 22 -90.2407 23 -90.1710 24 -90.6619 25 -89.9486
26 -90.5920 27 -90.1873 28 -91.2130 29 -90.7778 30 -90.6591
31 -90.5470 32 -75.4433 33 -76.3510 34 -76.1526 35 -76.0198
36 -76.4530 37 -76.1192 38 -76.1430 39 -75.9113 40 -76.0602
41 -76.2475 42 -76.0688 43 -75.7019 44 -76.2003 45 -76.3200
46 -76.2036 47 -76.7689 48 -75.4678 49 -75.9793 50 -76.1026
51 -76.1588 52 -76.4253 53 -76.1868 54 -76.1611 55 -76.2187
56 -76.0498 57 -76.3480 58 -76.0508 59 -76.3552 60 -76.1176
61 -76.0693 62 -76.5191 63 -75.4735 64 -76.5177 65 -76.1350
66 -76.9465 67 -76.5056 68 -76.4298 69 -76.1166 70 -76.6290
71 -76.0712 72 -76.3698 73 -76.0553 74 -76.5386 75 -76.2761
76 -76.7946 77 -76.2925 78 -76.3826 79 -75.4930 80 -76.1062
81 -76.0887 82 -76.5224 83 -76.4917 84 -76.2443 85 -76.1619
86 -76.9744 87 -76.0489 88 -76.5364 89 -76.0396 90 -76.4973
91 -76.1777 92 -76.1918 93 -76.1880 94 -76.3099 95 -76.5386
96 -76.5760 97 -76.3651 98 -76.3624 99 -75.9856 100 -76.2721
101 -74.7602 102 -38.9301 103 -40.6611 104 -38.9642 105 -40.6221
106 -38.9441 107 -40.7090 108 -38.9691 109 -40.6942 110 -40.4890
111 -40.3200 112 -40.6392 113 -40.2529 114 -40.0880 115 -40.4689
116 -38.7297 117 -38.7115
E-fermi : -1.2663 XC(G=0): -6.1379 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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259 -3.0871 2.00000
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266 -2.9660 2.00000
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270 -2.8412 2.00000
271 -2.8057 2.00000
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275 -2.6536 2.00000
276 -2.5622 2.00000
277 -2.5025 2.00000
278 -2.4654 2.00000
279 -2.4268 2.00000
280 -1.4344 1.99958
281 2.5359 -0.00000
282 3.1319 -0.00000
283 3.6339 -0.00000
284 4.0433 -0.00000
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286 4.4609 0.00000
287 4.4940 0.00000
288 4.5358 0.00000
289 4.6321 0.00000
290 4.8519 0.00000
291 4.8860 0.00000
292 5.1104 0.00000
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294 5.1874 0.00000
295 5.2335 0.00000
296 5.2900 0.00000
297 5.3668 0.00000
298 5.3897 0.00000
299 5.4638 0.00000
300 5.5135 0.00000
301 5.6204 0.00000
302 5.6572 0.00000
303 5.6623 0.00000
304 5.7653 0.00000
305 5.8589 0.00000
306 5.8927 0.00000
307 5.9946 0.00000
308 6.0098 0.00000
309 6.0873 0.00000
310 6.0892 0.00000
311 6.2066 0.00000
312 6.2199 0.00000
313 6.2333 0.00000
314 6.2667 0.00000
315 6.3291 0.00000
316 6.3410 0.00000
317 6.3670 0.00000
318 6.4167 0.00000
319 6.4348 0.00000
320 6.4929 0.00000
321 6.5373 0.00000
322 6.5721 0.00000
323 6.5978 0.00000
324 6.6340 0.00000
325 6.6359 0.00000
326 6.6564 0.00000
327 6.6916 0.00000
328 6.7604 0.00000
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333 6.8746 0.00000
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335 6.9081 0.00000
336 6.9360 0.00000
337 6.9919 0.00000
338 7.0221 0.00000
339 7.0572 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
19.211 26.809 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.809 37.415 -0.003 -0.000 -0.002 -0.006 -0.001 -0.003
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-0.000 -0.001 -0.001 7.988 -0.000 -0.001 14.908 -0.001
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.196 0.017 0.075 -0.080 -0.008 -0.033
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0.196 -0.115 5.979 0.060 -0.120 -1.968 -0.015 0.046
0.017 -0.012 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 57862.76306 57645.43224-69304.64004 -7.80301 395.61093 -201.09542
Hartree 67780.50026 67347.69594-56997.30864 30.91818 444.79048 -136.98445
E(xc) -2610.92800 -2609.63348 -2611.15168 0.80283 -0.24990 -0.51949
Local ************************118392.13508 -2.69602 -866.85114 304.36123
n-local -800.11661 -794.46368 -781.74305 -10.53963 -4.35142 1.66576
augment 334.96732 331.89093 330.14256 -0.11847 2.12138 1.91695
Kinetic 10527.23370 10476.90505 10448.24082 -2.94359 31.38189 27.34718
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.7545944 -24.2602391 -40.7277597 7.6202891 2.4522323 -3.3082359
in kB -12.0673565 -17.4732343 -29.3338283 5.4884495 1.7661998 -2.3827292
external PRESSURE = -19.6248064 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
-----------------------------------------------------------------------------------------------
0.498E+01 0.113E+02 0.738E+02 -.448E+01 -.104E+02 -.738E+02 -.472E+00 -.781E+00 -.147E-01 -.430E-04 -.852E-04 -.153E-03
0.234E+01 0.784E+01 0.232E+03 -.249E+01 -.763E+01 -.231E+03 0.806E-01 -.260E+00 -.306E+00 -.129E-04 -.753E-04 0.227E-03
0.444E+02 0.568E+02 -.456E+03 -.442E+02 -.580E+02 0.456E+03 -.210E+00 0.123E+01 0.192E+00 -.286E-07 -.140E-03 0.310E-03
0.241E+01 -.909E+01 0.508E+03 -.273E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.147E+01 0.783E-04 -.392E-05 0.139E-03
0.180E+02 -.120E+01 -.764E+02 -.152E+02 0.243E+01 0.771E+02 -.291E+01 -.721E+00 -.123E+01 -.152E-03 -.896E-04 -.363E-03
0.817E+01 0.292E+00 0.375E+03 -.799E+01 -.108E+00 -.376E+03 -.195E+00 -.163E+00 0.291E+00 -.537E-04 -.435E-04 0.412E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.157E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.677E-05 0.503E-04 -.148E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.300E-06 -.460E-04 -.112E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.225E-07 -.472E-04 -.391E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.158E-04 -.516E-05 0.116E-04
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.137E-05 0.552E-04 -.737E-04
-.345E+02 0.384E+02 -.278E+02 0.403E+02 -.413E+02 0.234E+02 -.583E+01 0.291E+01 0.430E+01 0.897E-05 -.400E-04 0.207E-04
0.449E+02 0.546E+02 -.976E+02 -.507E+02 -.593E+02 0.944E+02 0.584E+01 0.464E+01 0.319E+01 -.480E-04 -.712E-04 0.319E-04
0.450E+02 -.782E+02 -.146E+03 -.498E+02 0.851E+02 0.146E+03 0.475E+01 -.683E+01 0.476E+00 -.543E-04 -.667E-04 0.900E-04
-.239E+02 0.757E+02 -.163E+03 0.263E+02 -.836E+02 0.164E+03 -.237E+01 0.781E+01 -.522E+00 -.299E-05 -.194E-04 0.261E-03
0.342E+02 0.245E+01 -.199E+03 -.386E+02 -.563E+01 0.205E+03 0.437E+01 0.316E+01 -.634E+01 -.522E-04 -.266E-04 0.369E-03
-.916E+02 0.262E+00 -.154E+03 0.998E+02 -.160E+00 0.154E+03 -.820E+01 -.178E-01 -.203E+00 0.621E-05 0.472E-06 0.144E-03
-.620E+02 -.284E+02 -.141E+03 0.699E+02 0.290E+02 0.142E+03 -.800E+01 -.775E+00 -.169E+01 -.169E-03 -.979E-05 0.868E-04
0.306E+02 -.578E+02 -.734E+02 -.318E+02 0.607E+02 0.667E+02 0.981E+00 -.303E+01 0.724E+01 -.831E-04 0.130E-05 0.280E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.602E+02 0.976E+02 -.195E-12 -.135E-12 0.293E-11 0.138E+03 0.603E+02 -.976E+02 -.343E-04 -.618E-03 0.280E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.030455 0.118177 0.051476
3.62532 1.19678 7.19420 -0.074616 -0.051327 -0.081910
2.92162 0.84771 14.23827 -0.050284 0.048771 0.041151
0.96230 3.86229 3.50492 -0.005503 -0.034351 -0.027055
0.89405 3.71081 10.83523 -0.042641 0.511282 -0.573769
3.40850 3.60253 5.35461 -0.014711 0.020839 -0.084618
3.34948 3.36344 12.56267 -0.035765 0.028469 0.033366
1.23929 6.13935 8.94711 -0.104241 -0.191235 0.228534
3.68274 6.07182 7.18273 -0.029063 -0.002270 0.037891
3.28498 5.75064 14.49506 -0.076680 0.042194 0.008610
1.08982 8.71998 3.43246 -0.000986 -0.011990 -0.041366
0.84398 8.52481 10.85858 0.457584 -0.346071 -0.008104
3.48793 8.48349 5.35145 -0.014795 -0.034469 -0.089623
3.36776 8.15571 12.63264 -0.020402 -0.090275 0.085942
6.07189 1.67656 9.05853 0.024151 -0.036307 -0.220695
8.45604 0.95268 7.21879 0.070224 -0.032108 -0.115713
7.92127 1.20680 14.46331 -0.005790 0.027373 -0.006286
5.79779 3.58460 3.47826 0.035368 -0.017311 -0.019443
5.83046 4.12716 10.79817 -0.224643 0.868467 -0.167992
8.23616 3.37556 5.37470 0.018602 0.061549 -0.089075
8.16295 3.45836 12.56068 -0.032635 -0.022182 -0.023135
6.14379 6.60354 9.02142 -0.060068 -0.088721 0.109648
8.51838 5.88055 7.14556 0.062067 0.022739 0.025405
8.00547 6.39123 15.22709 0.034044 -0.052622 -0.098935
5.86898 8.46188 3.45629 0.038265 -0.002325 0.000607
5.73321 9.00119 10.85066 0.393908 -0.670348 0.579887
8.33456 8.27454 5.30321 0.004686 0.001763 -0.113120
8.19411 8.35829 12.76178 -0.014701 -0.053006 -0.042741
9.41850 3.77745 15.24865 -0.009391 0.013737 0.063238
5.26350 2.09623 15.18772 0.027273 0.061420 0.058543
5.59821 4.97531 16.27607 0.196315 0.008348 -0.057749
0.68013 0.15666 2.41968 -0.010205 -0.017381 0.018345
0.77674 0.28839 10.27115 -0.082511 -0.048041 0.046667
2.92021 2.35439 6.28671 0.005471 0.004085 0.038748
2.90822 1.80489 12.90799 -0.006970 -0.015300 0.036225
1.48725 2.62644 2.51923 0.005760 0.038481 0.011681
1.50449 2.70336 9.72062 -0.033065 -0.183009 -0.091855
4.05737 4.77897 6.27447 0.024297 -0.073409 -0.008372
3.47603 4.24493 13.93821 0.078548 -0.092569 -0.022120
4.51547 3.01862 4.31122 0.029935 -0.022653 0.012664
4.35234 3.66185 11.25916 -0.447569 -0.664009 1.161652
2.15280 4.25210 4.55288 -0.037787 0.019635 0.020506
1.92083 3.96566 12.02962 -0.005372 0.019037 -0.033076
2.58763 0.69299 8.34567 0.019019 -0.006986 -0.009529
1.44396 0.68743 14.90660 -0.003885 -0.001287 -0.010226
0.11914 1.41836 7.87318 -0.030449 0.019858 -0.012518
8.72163 2.26769 15.44118 0.009410 -0.013165 -0.003208
0.47749 5.07869 2.56876 -0.005300 -0.015374 0.025811
0.67346 5.14452 10.10211 -0.278206 0.157512 -0.458043
2.98699 7.24018 6.28258 -0.013114 0.049881 -0.008402
3.76028 6.70587 13.24942 0.002762 0.044114 -0.042832
1.59822 7.43957 2.49717 0.003421 0.001388 0.020549
1.38621 7.59228 9.65365 -0.056136 0.125728 -0.037982
4.09230 9.67716 6.28416 0.020340 -0.024215 0.026146
3.64529 9.19616 13.84904 0.018029 0.020863 0.004972
4.62673 7.89546 4.34654 0.012994 0.004210 0.030894
4.26854 8.48829 11.32903 0.249330 0.001800 -0.164990
2.25809 9.11915 4.50065 -0.017126 0.026454 0.031713
1.81451 8.36157 12.16801 -0.029209 0.037711 -0.030389
2.68258 5.63446 8.39551 0.065666 0.019477 -0.070708
0.26254 6.26723 7.65904 -0.016161 0.058810 -0.082924
9.01923 5.24113 15.93120 -0.063388 0.045749 -0.008165
5.41966 9.63397 2.44706 0.011126 -0.015553 0.011289
5.59094 0.79048 10.34187 0.074940 -0.061743 0.260426
7.94797 1.90773 6.00750 -0.025463 0.021279 0.044333
7.64249 1.97763 13.04156 0.006155 0.012807 0.023161
6.32127 2.31611 2.53522 -0.016879 0.022171 0.009704
6.40232 3.17232 9.60885 0.082411 -0.058416 0.198227
8.54868 4.34355 6.64167 -0.013735 -0.090042 -0.033537
9.00095 4.18686 13.72632 0.027808 0.018898 -0.046964
9.48451 3.21744 4.35364 0.050111 -0.033923 0.002566
9.20524 3.18990 11.41077 1.071500 -0.321946 -1.716743
6.96219 3.95791 4.55639 -0.040442 0.012157 0.016096
6.86790 4.25560 12.05161 -0.014088 -0.002652 -0.017852
7.37668 0.95853 8.42851 -0.091205 0.025655 0.086007
6.49471 0.97171 15.25357 -0.027213 -0.022326 -0.064363
4.93530 1.82047 7.91530 0.076294 0.014549 0.091891
3.80445 1.45876 15.48985 -0.017286 -0.016720 -0.055080
5.38295 4.77343 2.47535 -0.004748 -0.003511 -0.005051
5.71103 5.65066 10.26152 -0.203201 0.064217 -0.344080
8.03299 6.78748 5.88898 -0.033150 0.040723 0.002880
8.22162 7.01687 13.70907 0.060542 0.016817 -0.013662
6.36138 7.17899 2.51733 0.011651 0.020195 0.013202
6.30128 8.10329 9.62575 -0.010106 0.131286 -0.043540
8.65088 9.21306 6.59520 0.010882 -0.021791 0.023347
8.62311 9.55067 13.91972 0.042473 0.038202 -0.017842
9.58184 8.14126 4.28272 0.060335 -0.026137 0.017164
9.10970 8.08260 11.38462 -0.668286 0.542427 1.612028
7.06457 8.87128 4.48811 -0.055193 0.041578 -0.000518
6.74198 8.83480 12.16476 0.034604 0.006868 0.025849
7.54638 6.06967 8.42733 -0.025942 -0.006769 -0.002242
6.59715 5.58171 15.12676 0.046632 -0.076922 -0.169198
5.05150 6.64868 7.82851 0.009467 0.023567 -0.043054
4.20046 5.74185 15.87612 -0.027235 0.072422 0.102788
5.50007 3.34465 16.18700 0.090936 -0.025793 -0.115245
5.24202 2.56906 13.60296 -0.009547 -0.065667 0.005939
8.07732 7.56779 16.36580 -0.024747 -0.110621 -0.026725
1.19834 3.56792 15.75409 0.048672 -0.032793 0.000808
1.80113 6.32942 14.85603 0.119337 -0.029750 -0.018840
6.27656 5.26561 17.76002 -0.144177 0.112649 -0.303871
3.92361 6.03843 18.54421 -0.316669 0.486224 -0.038958
0.98784 1.10046 2.51593 0.003648 -0.014108 -0.013761
1.92887 2.91052 1.70251 0.007764 -0.014609 -0.006650
0.91756 5.97300 2.56970 0.009994 0.008350 -0.011825
2.02938 7.68826 1.66312 0.000516 -0.017002 0.004862
5.75480 0.82636 2.53414 0.004027 -0.012553 -0.028187
6.69750 2.58163 1.68004 0.000192 -0.010533 0.001102
5.75744 5.69562 2.54052 0.013193 0.015184 -0.011868
6.75099 7.43171 1.66419 0.004882 -0.020827 0.004709
5.98750 2.19274 13.08326 0.017742 0.010199 -0.075427
0.75319 0.12820 14.49859 0.026229 0.002027 -0.004070
7.51390 8.35337 16.27968 -0.019334 -0.001715 -0.046846
1.46027 2.62643 15.80250 0.057445 -0.029113 0.013947
1.31015 5.94286 15.60085 0.026540 -0.019070 0.154789
7.25154 5.26191 17.74773 0.002307 0.084292 0.039794
4.87722 6.14897 18.72339 -0.096299 -0.119116 0.139245
3.83379 6.42532 17.64226 -0.209967 -0.178629 0.515641
-----------------------------------------------------------------------------------
total drift: 0.032154 0.079009 0.047517
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.7734866597 eV
energy without entropy= -846.7850824960 energy(sigma->0) = -846.77735194
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.472 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.968 0.493 2.084
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.112
13 0.619 0.975 0.508 2.102
14 0.623 0.984 0.515 2.122
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
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 0.944 0.467 2.030
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.939
29 0.625 0.961 0.478 2.064
30 0.628 0.976 0.493 2.098
31 0.621 0.957 0.479 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 2.977 0.006 4.219
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.003 0.006 4.244
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 1.239 2.972 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.235 2.987 0.006 4.228
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.947 0.006 4.195
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
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 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.975 0.005 4.210
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 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.959 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.241 2.985 0.007 4.232
93 1.231 3.007 0.005 4.242
94 1.236 2.977 0.006 4.218
95 1.233 2.992 0.005 4.231
96 1.245 2.984 0.010 4.239
97 1.243 2.956 0.011 4.209
98 1.246 2.960 0.011 4.216
99 1.242 2.963 0.010 4.216
100 1.244 2.953 0.011 4.208
101 1.252 2.933 0.015 4.199
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.147 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
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 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 108.13 239.31 16.11 363.55
total amount of memory used by VASP MPI-rank0 426162. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12096. 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): 1047.010
User time (sec): 857.491
System time (sec): 189.519
Elapsed time (sec): 1047.669
Maximum memory used (kb): 943300.
Average memory used (kb): N/A
Minor page faults: 307513
Major page faults: 0
Voluntary context switches: 22285