./iterations/neb0_image04_iter33_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 2025.07.01 06:33:22
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 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
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 0.347 0.537- 39 1.64 43 1.64 35 1.65 41 1.68
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 0.335 0.591 0.620- 39 1.62 99 1.63 51 1.65 94 1.68
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 0.344 0.838 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 0.122 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 0.837 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.657 0.651- 92 1.62 97 1.63 82 1.65 62 1.68
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 0.840 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.217 0.650- 95 1.60 78 1.61 96 1.64 76 1.66
31 0.577 0.508 0.700- 92 1.61 95 1.62 100 1.66 94 1.71
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 0.302 0.187 0.552- 3 1.64 7 1.65
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 0.358 0.437 0.596- 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 1.68
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 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 0.381 0.688 0.565- 14 1.62 10 1.65
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 0.375 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- 26 1.62 14 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.864 0.520- 12 1.63 14 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 0.924 0.539 0.679- 29 1.67 24 1.68
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 0.200 0.556- 21 1.64 17 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 0.921 0.429 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.704 0.436 0.515- 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 1.66
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.662- 30 1.61 3 1.64
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 0.836 0.719 0.586- 28 1.65 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 0.886 0.979 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 0.671 0.580 0.652- 31 1.61 24 1.62
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.588 0.680- 10 1.68 31 1.71
95 0.556 0.344 0.692- 30 1.60 31 1.62
96 0.542 0.269 0.583- 110 0.98 30 1.64
97 0.829 0.778 0.699- 112 0.97 24 1.63
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.179 0.645 0.630- 114 0.97 10 1.63
100 0.659 0.506 0.762- 115 0.98 31 1.66
101 0.413 0.650 0.785- 116 0.96 117 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 0.615 0.228 0.560- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.120 0.613 0.661- 99 0.97
115 0.757 0.530 0.764- 100 0.98
116 0.499 0.611 0.797- 101 0.96
117 0.410 0.651 0.743- 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
0.302835590 0.087921050 0.608751950
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343963920 0.347324270 0.536746560
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335001790 0.590532560 0.619514110
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344488330 0.838036050 0.539281490
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812604890 0.121951540 0.616893190
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836894590 0.353078360 0.535894040
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.818170160 0.657350190 0.650884530
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839912060 0.855869890 0.544763250
0.965532320 0.387474640 0.650707040
0.541627340 0.216816220 0.649876990
0.577136800 0.507789930 0.699632220
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302280170 0.186923780 0.552182110
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.358109730 0.436738010 0.595576760
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196711310 0.406788220 0.513778480
0.265553040 0.071117070 0.356231120
0.150616180 0.071843090 0.637054010
0.012226590 0.145558030 0.336063180
0.895724300 0.231039310 0.658376760
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.380839190 0.687942470 0.565309270
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374862630 0.943936740 0.591381530
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185611860 0.863743010 0.519593240
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.923627590 0.539014590 0.679033830
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784402680 0.200491830 0.555988270
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920617950 0.429027640 0.585984530
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704449960 0.436028180 0.514507660
0.757023620 0.098367930 0.359767150
0.666465320 0.100259290 0.651221340
0.506479600 0.186823210 0.337860890
0.393865980 0.147999610 0.662167150
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.836077710 0.718548850 0.585622960
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886443210 0.978754030 0.593578920
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691792010 0.906975280 0.519259380
0.774439330 0.622893030 0.359716800
0.671364430 0.580260520 0.651755990
0.518404930 0.682313640 0.334156250
0.428860690 0.587879510 0.679689270
0.556046870 0.344255940 0.692449920
0.541922600 0.268501030 0.583187930
0.828792290 0.778381010 0.698566980
0.121573120 0.365713430 0.672921230
0.178711490 0.645147220 0.629811230
0.659473920 0.506357220 0.761779060
0.413330180 0.649912330 0.784924700
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
0.614864740 0.227543150 0.559929410
0.080652990 0.014384960 0.618996210
0.768849880 0.857295080 0.694974640
0.148800550 0.268951550 0.674625030
0.119856410 0.613451910 0.660705420
0.756784250 0.529548390 0.764048410
0.499052590 0.611467250 0.797321880
0.410470190 0.651022000 0.742721500
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
0.30283559 0.08792105 0.60875195
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34396392 0.34732427 0.53674656
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33500179 0.59053256 0.61951411
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34448833 0.83803605 0.53928149
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81260489 0.12195154 0.61689319
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83689459 0.35307836 0.53589404
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81817016 0.65735019 0.65088453
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83991206 0.85586989 0.54476325
0.96553232 0.38747464 0.65070704
0.54162734 0.21681622 0.64987699
0.57713680 0.50778993 0.69963222
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30228017 0.18692378 0.55218211
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35810973 0.43673801 0.59557676
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19671131 0.40678822 0.51377848
0.26555304 0.07111707 0.35623112
0.15061618 0.07184309 0.63705401
0.01222659 0.14555803 0.33606318
0.89572430 0.23103931 0.65837676
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38083919 0.68794247 0.56530927
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37486263 0.94393674 0.59138153
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18561186 0.86374301 0.51959324
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92362759 0.53901459 0.67903383
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78440268 0.20049183 0.55598827
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92061795 0.42902764 0.58598453
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70444996 0.43602818 0.51450766
0.75702362 0.09836793 0.35976715
0.66646532 0.10025929 0.65122134
0.50647960 0.18682321 0.33786089
0.39386598 0.14799961 0.66216715
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83607771 0.71854885 0.58562296
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88644321 0.97875403 0.59357892
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69179201 0.90697528 0.51925938
0.77443933 0.62289303 0.35971680
0.67136443 0.58026052 0.65175599
0.51840493 0.68231364 0.33415625
0.42886069 0.58787951 0.67968927
0.55604687 0.34425594 0.69244992
0.54192260 0.26850103 0.58318793
0.82879229 0.77838101 0.69856698
0.12157312 0.36571343 0.67292123
0.17871149 0.64514722 0.62981123
0.65947392 0.50635722 0.76177906
0.41333018 0.64991233 0.78492470
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
0.61486474 0.22754315 0.55992941
0.08065299 0.01438496 0.61899621
0.76884988 0.85729508 0.69497464
0.14880055 0.26895155 0.67462503
0.11985641 0.61345191 0.66070542
0.75678425 0.52954839 0.76404841
0.49905259 0.61146725 0.79732188
0.41047019 0.65102200 0.74272150
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.95092690 0.85673085 14.26164588
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35169450 3.38443883 12.57472665
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.26436464 5.75433824 14.51377832
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35680452 8.16609144 12.63411418
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91828208 1.18833483 14.45237625
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15496869 3.44050852 12.55475408
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.97251185 6.40543060 15.24871449
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18437188 8.33987009 12.76253910
9.40845590 3.77567688 15.24455631
5.27779012 2.11272663 15.22511016
5.62380566 4.94806757 16.39075977
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94551471 1.82144513 12.93634577
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48953580 4.25571493 13.95298175
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91681795 3.96387459 12.03663782
2.58763380 0.69298749 8.34566869
1.46765226 0.70006206 14.92469749
0.11913981 1.41836402 7.87318064
8.72822421 2.25132097 15.42424005
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.71101894 6.70353157 13.24388468
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65278142 9.19802165 13.85469724
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80866136 8.41658829 12.17286416
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.00012280 5.25233065 15.90818728
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64347072 1.95365655 13.02551527
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97079590 4.18058261 13.72825805
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86438583 4.24879811 12.05372082
7.37668040 0.95852859 8.42850966
6.49425135 0.97695860 15.25660516
4.93529930 1.82046514 7.91529682
3.83795615 1.44215556 15.51304010
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.14700875 7.00176993 13.71978731
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63778630 9.53729247 13.90617699
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74104272 8.83785736 12.16504259
7.54638465 6.06966901 8.42733008
6.54198984 5.65424419 15.26913077
5.05150353 6.64868245 7.82850569
4.17895580 5.72848607 15.92354272
5.41829864 3.35454004 16.22249514
5.28066723 2.61635996 13.66274020
8.07601729 7.58479364 16.36580367
1.18464738 3.56362869 15.76498324
1.74142195 6.28652096 14.75501596
6.42612491 4.93410679 17.84671605
4.02762154 6.33295372 18.38896470
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
5.99143878 2.21725327 13.11784704
0.78590854 0.14017165 14.50164513
7.49191926 8.35375759 16.28164347
1.44996018 2.62074997 15.80489932
1.16791921 5.97767172 15.47879515
7.37434790 5.16008897 17.89988165
4.86292813 5.95833255 18.67940186
3.99975288 6.34376670 17.40024163
--------------------------------------------------------------------------------------------------------
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 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. 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 1362 (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) : 0.4237674E+04 (-0.2386730E+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 = 45999.42278912
-Hartree energ DENC = -76102.14539849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23955399
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02329160
eigenvalues EBANDS = -1932.92573822
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.67441440 eV
energy without entropy = 4237.65112280 energy(sigma->0) = 4237.66665053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665012E+04 (-0.4569883E+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 = 45999.42278912
-Hartree energ DENC = -76102.14539849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23955399
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01510876
eigenvalues EBANDS = -6597.92956506
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.33759528 eV
energy without entropy = -427.35270404 energy(sigma->0) = -427.34263153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5152093E+03 (-0.5129522E+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 = 45999.42278912
-Hartree energ DENC = -76102.14539849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23955399
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01302588
eigenvalues EBANDS = -7113.13683044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.54694354 eV
energy without entropy = -942.55996942 energy(sigma->0) = -942.55128550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1234284E+02 (-0.1229640E+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 = 45999.42278912
-Hartree energ DENC = -76102.14539849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23955399
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01287714
eigenvalues EBANDS = -7125.47952457
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.88978641 eV
energy without entropy = -954.90266355 energy(sigma->0) = -954.89407879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4069647E+00 (-0.4064118E+00)
number of electron 559.9999878 magnetization
augmentation part 51.9171259 magnetization
Broyden mixing:
rms(total) = 0.81306E+01 rms(broyden)= 0.81250E+01
rms(prec ) = 0.84426E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.42278912
-Hartree energ DENC = -76102.14539849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23955399
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01283153
eigenvalues EBANDS = -7125.88644363
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.29675108 eV
energy without entropy = -955.30958261 energy(sigma->0) = -955.30102826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1083631E+03 (-0.4710416E+02)
number of electron 559.9999896 magnetization
augmentation part 42.2729416 magnetization
Broyden mixing:
rms(total) = 0.37657E+01 rms(broyden)= 0.37634E+01
rms(prec ) = 0.37984E+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 = 45999.42278912
-Hartree energ DENC = -77407.73858062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.21604775
PAW double counting = 45920.12331456 -45523.53043767
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5772.15550374
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93360372 eV
energy without entropy = -846.94519962 energy(sigma->0) = -846.93746902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.4765427E+00 (-0.1447893E+01)
number of electron 559.9999898 magnetization
augmentation part 41.5850897 magnetization
Broyden mixing:
rms(total) = 0.14610E+01 rms(broyden)= 0.14607E+01
rms(prec ) = 0.14889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
1.2772 1.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.42278912
-Hartree energ DENC = -77615.97667052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.37646588
PAW double counting = 65604.75390633 -65207.85600834
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5574.90631035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45706098 eV
energy without entropy = -846.46865689 energy(sigma->0) = -846.46092629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3332040E+00 (-0.9747802E-01)
number of electron 559.9999897 magnetization
augmentation part 41.8012717 magnetization
Broyden mixing:
rms(total) = 0.59549E+00 rms(broyden)= 0.59547E+00
rms(prec ) = 0.61276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
1.0863 1.0863 2.5006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.42278912
-Hartree energ DENC = -77712.11228676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.29345975
PAW double counting = 75596.13206199 -75199.28738710
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5482.30126086
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12385696 eV
energy without entropy = -846.13545288 energy(sigma->0) = -846.12772227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4514787E-01 (-0.4158221E-01)
number of electron 559.9999897 magnetization
augmentation part 41.7244248 magnetization
Broyden mixing:
rms(total) = 0.85982E-01 rms(broyden)= 0.85936E-01
rms(prec ) = 0.96574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
2.5191 1.0372 1.0372 1.4043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.42278912
-Hartree energ DENC = -77836.67323825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21148449
PAW double counting = 83461.60502229 -83065.35056225
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5363.02297140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07870909 eV
energy without entropy = -846.09030501 energy(sigma->0) = -846.08257440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.5531420E-02 (-0.7474500E-02)
number of electron 559.9999897 magnetization
augmentation part 41.6821547 magnetization
Broyden mixing:
rms(total) = 0.60375E-01 rms(broyden)= 0.60346E-01
rms(prec ) = 0.68586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
2.5514 1.6441 1.0257 1.0257 0.6383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.42278912
-Hartree energ DENC = -77859.83207982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75262255
PAW double counting = 83024.76376488 -82628.47213721
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5340.44796694
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08424051 eV
energy without entropy = -846.09583642 energy(sigma->0) = -846.08810582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.9453614E-03 (-0.6629187E-03)
number of electron 559.9999897 magnetization
augmentation part 41.6953551 magnetization
Broyden mixing:
rms(total) = 0.34962E-01 rms(broyden)= 0.34959E-01
rms(prec ) = 0.43816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.5103 2.2041 1.0321 1.0321 1.0107 1.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.42278912
-Hartree energ DENC = -77870.30864200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85499075
PAW double counting = 82823.62070957 -82427.25125079
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5330.15065872
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08329515 eV
energy without entropy = -846.09489106 energy(sigma->0) = -846.08716045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.5392545E-04 (-0.7127649E-03)
number of electron 559.9999897 magnetization
augmentation part 41.6958307 magnetization
Broyden mixing:
rms(total) = 0.12037E-01 rms(broyden)= 0.12024E-01
rms(prec ) = 0.21401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4928
2.9151 2.5194 1.1399 1.1399 0.9003 0.9174 0.9174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.42278912
-Hartree energ DENC = -77887.58045114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99874396
PAW double counting = 82500.82982706 -82104.39457029
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5313.08845469
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08334908 eV
energy without entropy = -846.09494499 energy(sigma->0) = -846.08721438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.2652960E-02 (-0.4501566E-03)
number of electron 559.9999897 magnetization
augmentation part 41.7008375 magnetization
Broyden mixing:
rms(total) = 0.13672E-01 rms(broyden)= 0.13666E-01
rms(prec ) = 0.18010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
3.1111 2.5445 1.1351 1.1351 1.1416 1.1416 0.8912 0.8912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.42278912
-Hartree energ DENC = -77900.60202292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07164851
PAW double counting = 82392.22713736 -81995.74162712
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5300.19269389
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08600204 eV
energy without entropy = -846.09759795 energy(sigma->0) = -846.08986734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3793649E-02 (-0.3106180E-03)
number of electron 559.9999897 magnetization
augmentation part 41.7007901 magnetization
Broyden mixing:
rms(total) = 0.97720E-02 rms(broyden)= 0.97633E-02
rms(prec ) = 0.12716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5736
3.4064 2.4682 2.0623 1.1358 1.1358 0.9175 1.0235 1.0065 1.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.42278912
-Hartree energ DENC = -77908.33489881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09832368
PAW double counting = 82434.52726436 -82038.03780865
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5292.49423228
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08979568 eV
energy without entropy = -846.10139160 energy(sigma->0) = -846.09366099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4508973E-02 (-0.1121089E-03)
number of electron 559.9999897 magnetization
augmentation part 41.6984902 magnetization
Broyden mixing:
rms(total) = 0.35467E-02 rms(broyden)= 0.35407E-02
rms(prec ) = 0.56424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6992
4.7256 2.7499 2.4987 1.0894 1.0894 1.0727 1.0727 0.9024 0.9024 0.8891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.42278912
-Hartree energ DENC = -77916.76450098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13430679
PAW double counting = 82530.27841487 -82133.79725216
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5284.09682922
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09430466 eV
energy without entropy = -846.10590057 energy(sigma->0) = -846.09816996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2560720E-02 (-0.4716177E-04)
number of electron 559.9999897 magnetization
augmentation part 41.6972811 magnetization
Broyden mixing:
rms(total) = 0.38647E-02 rms(broyden)= 0.38633E-02
rms(prec ) = 0.45576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7206
5.3414 2.8277 2.4736 1.0355 1.0355 1.0349 1.0349 1.2053 1.1314 0.9032
0.9032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.42278912
-Hartree energ DENC = -77921.67987714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14123048
PAW double counting = 82554.94894351 -82158.47177063
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5279.18694762
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09686538 eV
energy without entropy = -846.10846129 energy(sigma->0) = -846.10073068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1133961E-02 (-0.2549953E-04)
number of electron 559.9999897 magnetization
augmentation part 41.6973213 magnetization
Broyden mixing:
rms(total) = 0.26100E-02 rms(broyden)= 0.26079E-02
rms(prec ) = 0.30729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7043
5.6316 2.8079 2.4629 1.2431 1.2431 1.0094 1.0094 1.2548 1.0507 1.0507
0.8443 0.8443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.42278912
-Hartree energ DENC = -77922.98740239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13596554
PAW double counting = 82538.42811354 -82141.95189550
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5277.87433656
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09799934 eV
energy without entropy = -846.10959526 energy(sigma->0) = -846.10186464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.6478606E-03 (-0.3400136E-05)
number of electron 559.9999897 magnetization
augmentation part 41.6976261 magnetization
Broyden mixing:
rms(total) = 0.14030E-02 rms(broyden)= 0.14027E-02
rms(prec ) = 0.17951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8567
6.8132 3.1069 2.5039 2.5039 0.9717 0.9717 1.2012 1.2012 1.0435 1.0435
0.8895 0.9437 0.9437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.42278912
-Hartree energ DENC = -77923.61428483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13302185
PAW double counting = 82528.26013691 -82131.78423178
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5277.24484539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09864720 eV
energy without entropy = -846.11024312 energy(sigma->0) = -846.10251251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.6186672E-03 (-0.4184119E-05)
number of electron 559.9999897 magnetization
augmentation part 41.6979324 magnetization
Broyden mixing:
rms(total) = 0.71454E-03 rms(broyden)= 0.71377E-03
rms(prec ) = 0.87220E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8475
7.1285 3.3727 2.5712 2.4844 0.9877 0.9877 1.1934 1.1934 1.0205 1.0205
0.8671 0.8671 1.0858 1.0858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.42278912
-Hartree energ DENC = -77924.37873086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13024021
PAW double counting = 82521.21512977 -82124.74017758
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5276.47728344
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09926587 eV
energy without entropy = -846.11086178 energy(sigma->0) = -846.10313117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.1007363E-03 (-0.3020335E-05)
number of electron 559.9999897 magnetization
augmentation part 41.6977492 magnetization
Broyden mixing:
rms(total) = 0.61676E-03 rms(broyden)= 0.61563E-03
rms(prec ) = 0.70215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8129
7.3670 3.5247 2.7783 2.4737 1.2557 1.2557 0.9851 0.9851 1.2172 0.9309
0.9309 1.0020 1.0020 0.8638 0.6211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.42278912
-Hartree energ DENC = -77924.51755251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13217577
PAW double counting = 82522.71225537 -82126.23739642
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5276.34040485
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09936660 eV
energy without entropy = -846.11096252 energy(sigma->0) = -846.10323191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.4866291E-04 (-0.3061813E-06)
number of electron 559.9999897 magnetization
augmentation part 41.6978207 magnetization
Broyden mixing:
rms(total) = 0.53051E-03 rms(broyden)= 0.53046E-03
rms(prec ) = 0.58110E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8361
7.5379 3.8056 2.8174 2.4584 1.7263 0.9715 0.9715 1.2248 1.2248 0.9767
0.9767 1.0617 1.0617 0.8568 0.8527 0.8527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.42278912
-Hartree energ DENC = -77924.57347240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13270110
PAW double counting = 82522.20786896 -82125.73200350
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5276.28606546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09941527 eV
energy without entropy = -846.11101118 energy(sigma->0) = -846.10328057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2691628E-04 (-0.2378614E-06)
number of electron 559.9999897 magnetization
augmentation part 41.6978480 magnetization
Broyden mixing:
rms(total) = 0.23408E-03 rms(broyden)= 0.23396E-03
rms(prec ) = 0.26748E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8957
7.8517 4.5939 2.9224 2.4974 2.2121 0.9834 0.9834 1.1962 1.1962 1.0671
1.0671 1.0976 1.0174 0.8459 0.8459 0.9242 0.9242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.42278912
-Hartree energ DENC = -77924.62027124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13319769
PAW double counting = 82524.25910211 -82127.78250853
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5276.24051824
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09944218 eV
energy without entropy = -846.11103810 energy(sigma->0) = -846.10330749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8683877E-05 (-0.1511032E-06)
number of electron 559.9999897 magnetization
augmentation part 41.6978480 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.42278912
-Hartree energ DENC = -77924.66454283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13390250
PAW double counting = 82524.85456648 -82128.37774461
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5276.19718844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09945087 eV
energy without entropy = -846.11104678 energy(sigma->0) = -846.10331617
--------------------------------------------------------------------------------------------------------
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 -90.3051 2 -90.3009 3 -90.1825 4 -89.9622 5 -90.0815
6 -90.2265 7 -90.3914 8 -90.1935 9 -90.2474 10 -90.2485
11 -89.9357 12 -90.4338 13 -90.2144 14 -90.3175 15 -90.4507
16 -90.2824 17 -91.2105 18 -89.9754 19 -90.3927 20 -90.1980
21 -90.4683 22 -90.2439 23 -90.1786 24 -90.6764 25 -89.9554
26 -90.5711 27 -90.1925 28 -91.2405 29 -90.8347 30 -90.5435
31 -90.8265 32 -75.4516 33 -76.3063 34 -76.1550 35 -75.9832
36 -76.4645 37 -76.1202 38 -76.1490 39 -75.8484 40 -76.0675
41 -76.2427 42 -76.0768 43 -75.7246 44 -76.1937 45 -76.2751
46 -76.1964 47 -76.7253 48 -75.4794 49 -75.9983 50 -76.1088
51 -76.0969 52 -76.4349 53 -76.2186 54 -76.1630 55 -76.1578
56 -76.0561 57 -76.3121 58 -76.0571 59 -76.3481 60 -76.1276
61 -76.0811 62 -76.6056 63 -75.4803 64 -76.4957 65 -76.1372
66 -76.9145 67 -76.5153 68 -76.4274 69 -76.1227 70 -76.6307
71 -76.0787 72 -76.3797 73 -76.0627 74 -76.5477 75 -76.2709
76 -76.7825 77 -76.2882 78 -76.3004 79 -75.5045 80 -76.1130
81 -76.0951 82 -76.6191 83 -76.5001 84 -76.2406 85 -76.1641
86 -76.9498 87 -76.0555 88 -76.5454 89 -76.0455 90 -76.4812
91 -76.1836 92 -76.3816 93 -76.1926 94 -76.2727 95 -76.5880
96 -76.4683 97 -76.3966 98 -76.3535 99 -76.0071 100 -76.3841
101 -74.6493 102 -38.9391 103 -40.6744 104 -38.9755 105 -40.6321
106 -38.9516 107 -40.7196 108 -38.9799 109 -40.7025 110 -40.4652
111 -40.2795 112 -40.6841 113 -40.2060 114 -40.0825 115 -40.5808
116 -39.0127 117 -38.5848
E-fermi : -1.2808 XC(G=0): -6.1383 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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279 -2.4348 2.00000
280 -1.4493 2.00021
281 2.4903 -0.00000
282 3.1199 -0.00000
283 3.5811 -0.00000
284 3.8059 -0.00000
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286 4.4501 0.00000
287 4.4818 0.00000
288 4.5243 0.00000
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290 4.7593 0.00000
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297 5.3303 0.00000
298 5.3767 0.00000
299 5.4277 0.00000
300 5.4979 0.00000
301 5.6123 0.00000
302 5.6523 0.00000
303 5.7227 0.00000
304 5.7308 0.00000
305 5.7997 0.00000
306 5.8708 0.00000
307 5.9280 0.00000
308 6.0242 0.00000
309 6.0564 0.00000
310 6.1192 0.00000
311 6.2064 0.00000
312 6.2209 0.00000
313 6.2353 0.00000
314 6.2451 0.00000
315 6.3198 0.00000
316 6.3595 0.00000
317 6.3638 0.00000
318 6.4040 0.00000
319 6.4190 0.00000
320 6.4285 0.00000
321 6.5415 0.00000
322 6.5594 0.00000
323 6.6017 0.00000
324 6.6144 0.00000
325 6.6370 0.00000
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335 6.9132 0.00000
336 6.9395 0.00000
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339 7.0541 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.412 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.907 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.907
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.199 0.015 0.076 -0.081 -0.007 -0.034
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0.015 -0.010 0.060 6.441 0.021 -0.016 -2.147 -0.009
0.076 -0.042 -0.120 0.021 5.977 0.046 -0.009 -1.965
-0.081 0.047 -1.969 -0.016 0.046 0.668 0.005 -0.018
-0.007 0.004 -0.016 -2.147 -0.009 0.005 0.736 0.003
-0.034 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 57548.00799 57489.69683-69038.47060 -39.02052 388.66652 -146.09678
Hartree 67500.28614 67189.38681-56764.91052 14.78197 435.65116 -93.65607
E(xc) -2611.17245 -2609.80469 -2611.12423 0.66850 -0.11304 -0.43371
Local ************************117900.21548 37.69139 -844.13069 205.67141
n-local -801.54148 -794.73479 -782.45177 -9.92658 -5.47292 1.20814
augment 335.51593 332.14242 330.00809 0.40073 1.86945 1.91453
Kinetic 10532.22789 10479.40935 10442.91052 4.87971 28.18361 26.72880
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.8539188 -21.9238458 -40.2258321 9.4752063 4.6540809 -4.6636886
in kB -12.8591357 -15.7904666 -28.9723192 6.8244381 3.3520629 -3.3589827
external PRESSURE = -19.2073071 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
-----------------------------------------------------------------------------------------------
0.459E+01 0.109E+02 0.734E+02 -.413E+01 -.101E+02 -.733E+02 -.449E+00 -.729E+00 -.378E-01 -.455E-04 -.102E-03 -.230E-03
0.234E+01 0.777E+01 0.231E+03 -.250E+01 -.756E+01 -.231E+03 0.842E-01 -.259E+00 -.317E+00 -.139E-05 -.490E-04 0.175E-03
0.452E+02 0.567E+02 -.455E+03 -.449E+02 -.579E+02 0.455E+03 -.385E+00 0.115E+01 -.790E-01 0.626E-04 -.197E-03 0.412E-03
0.235E+01 -.913E+01 0.508E+03 -.268E+01 0.118E+02 -.509E+03 0.321E+00 -.271E+01 0.146E+01 -.484E-06 -.173E-04 0.206E-03
0.168E+02 -.115E+01 -.769E+02 -.140E+02 0.232E+01 0.775E+02 -.276E+01 -.683E+00 -.108E+01 -.956E-04 -.204E-04 -.356E-03
0.817E+01 0.267E+00 0.375E+03 -.799E+01 -.914E-01 -.375E+03 -.194E+00 -.159E+00 0.287E+00 -.384E-04 -.511E-04 0.443E-03
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.308E-05 -.641E-04 -.832E-05
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.246E-04 -.481E-04 -.552E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.232E-04 -.292E-04 0.276E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.220E-04 0.789E-04 -.103E-03
-.323E+02 0.393E+02 -.264E+02 0.380E+02 -.425E+02 0.217E+02 -.564E+01 0.312E+01 0.458E+01 0.309E-04 -.551E-04 0.741E-05
0.453E+02 0.548E+02 -.961E+02 -.510E+02 -.594E+02 0.928E+02 0.576E+01 0.464E+01 0.331E+01 -.162E-04 -.802E-04 0.466E-04
0.465E+02 -.772E+02 -.146E+03 -.516E+02 0.841E+02 0.146E+03 0.496E+01 -.674E+01 0.468E+00 -.764E-04 -.482E-04 0.107E-03
-.241E+02 0.749E+02 -.162E+03 0.265E+02 -.827E+02 0.162E+03 -.238E+01 0.775E+01 -.450E+00 0.224E-04 0.137E-04 0.242E-03
0.366E+02 -.450E+01 -.193E+03 -.414E+02 0.198E+01 0.199E+03 0.502E+01 0.246E+01 -.608E+01 0.271E-05 0.427E-04 0.265E-03
-.905E+02 -.172E+02 -.155E+03 0.982E+02 0.192E+02 0.156E+03 -.795E+01 -.178E+01 -.726E+00 -.517E-04 0.216E-04 0.128E-03
-.547E+02 0.145E+02 -.152E+03 0.628E+02 -.180E+02 0.155E+03 -.743E+01 0.333E+01 -.295E+01 -.152E-03 0.459E-04 0.108E-03
0.260E+02 -.348E+02 -.821E+02 -.267E+02 0.352E+02 0.752E+02 0.641E+00 -.291E+00 0.758E+01 -.797E-04 0.733E-04 0.303E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.493E+02 0.851E+02 -.171E-12 0.782E-13 0.288E-11 0.137E+03 0.494E+02 -.851E+02 -.552E-03 0.727E-03 0.259E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.010457 0.077148 0.084688
3.62532 1.19678 7.19420 -0.074694 -0.052030 -0.068360
2.95093 0.85673 14.26165 -0.114564 -0.034126 -0.027132
0.96230 3.86229 3.50492 -0.006222 -0.035555 -0.020140
0.89405 3.71081 10.83523 -0.007131 0.493387 -0.510532
3.40850 3.60253 5.35461 -0.015115 0.016377 -0.078718
3.35169 3.38444 12.57473 -0.032665 -0.038975 0.005193
1.23929 6.13935 8.94711 -0.100552 -0.212692 0.210014
3.68274 6.07182 7.18273 -0.023411 -0.000511 0.035763
3.26436 5.75434 14.51378 0.116751 -0.102748 0.068625
1.08982 8.71998 3.43246 -0.001390 -0.010303 -0.037426
0.84398 8.52481 10.85858 0.386903 -0.156320 -0.023860
3.48793 8.48349 5.35145 -0.013003 -0.029780 -0.085631
3.35680 8.16609 12.63411 0.078244 -0.036487 0.105574
6.07189 1.67656 9.05853 0.016146 -0.052816 -0.201352
8.45604 0.95268 7.21879 0.074845 -0.028556 -0.102087
7.91828 1.18833 14.45238 0.106927 0.071626 0.000048
5.79779 3.58460 3.47826 0.035793 -0.019740 -0.013252
5.83046 4.12716 10.79817 -0.259762 0.844627 -0.188225
8.23616 3.37556 5.37470 0.017496 0.056011 -0.084022
8.15497 3.44051 12.55475 -0.028998 -0.024936 0.026024
6.14379 6.60354 9.02142 -0.062026 -0.074921 0.111272
8.51838 5.88055 7.14556 0.054238 0.021452 0.023359
7.97251 6.40543 15.24871 0.206584 -0.090817 -0.094641
5.86898 8.46188 3.45629 0.037872 -0.000251 0.003022
5.73321 9.00119 10.85066 0.348377 -0.649104 0.601243
8.33456 8.27454 5.30321 0.004216 0.006072 -0.108660
8.18437 8.33987 12.76254 0.015061 0.136832 -0.105497
9.40846 3.77568 15.24456 -0.009321 -0.127730 0.046697
5.27779 2.11273 15.22511 -0.125111 -0.298450 -0.185850
5.62381 4.94807 16.39076 -0.440855 0.101506 -0.388697
0.68013 0.15666 2.41968 -0.010163 -0.016406 0.017557
0.77674 0.28839 10.27115 -0.118664 -0.004653 -0.052977
2.92021 2.35439 6.28671 0.004931 0.008802 0.033363
2.94551 1.82145 12.93635 0.009121 -0.005715 0.003919
1.48725 2.62644 2.51923 0.006148 0.038952 0.009023
1.50449 2.70336 9.72062 -0.030251 -0.150528 -0.072426
4.05737 4.77897 6.27447 0.023252 -0.072320 -0.008896
3.48954 4.25571 13.95298 0.034720 -0.114381 -0.111401
4.51547 3.01862 4.31122 0.031039 -0.021435 0.009528
4.35234 3.66185 11.25916 -0.501891 -0.656513 1.309365
2.15280 4.25210 4.55288 -0.039651 0.020736 0.017368
1.91682 3.96387 12.03664 -0.016161 0.013850 -0.049907
2.58763 0.69299 8.34567 0.025145 -0.004184 -0.019848
1.46765 0.70006 14.92470 -0.004485 -0.012658 -0.047473
0.11914 1.41836 7.87318 -0.035714 0.026615 -0.026567
8.72822 2.25132 15.42424 -0.016083 0.076432 0.011752
0.47749 5.07869 2.56876 -0.005368 -0.014940 0.022428
0.67346 5.14452 10.10211 -0.266976 0.153512 -0.443255
2.98699 7.24018 6.28258 -0.014516 0.048115 -0.007883
3.71102 6.70353 13.24388 0.220360 0.073167 0.087811
1.59822 7.43957 2.49717 0.003452 -0.000569 0.018726
1.38621 7.59228 9.65365 -0.034758 0.123389 0.035097
4.09230 9.67716 6.28416 0.019968 -0.028014 0.021173
3.65278 9.19802 13.85470 0.029495 -0.009818 -0.030096
4.62673 7.89546 4.34654 0.013124 0.003239 0.029562
4.26854 8.48829 11.32903 0.145321 -0.057549 -0.051422
2.25809 9.11915 4.50065 -0.018708 0.025698 0.029270
1.80866 8.41659 12.17286 0.035073 -0.127206 -0.023355
2.68258 5.63446 8.39551 0.059105 0.021736 -0.066087
0.26254 6.26723 7.65904 -0.009607 0.062272 -0.074451
9.00012 5.25233 15.90819 0.139201 -0.118547 0.070934
5.41966 9.63397 2.44706 0.011058 -0.014938 0.011453
5.59094 0.79048 10.34187 0.078372 -0.054718 0.240477
7.94797 1.90773 6.00750 -0.026561 0.025296 0.038501
7.64347 1.95366 13.02552 -0.003958 0.031677 0.006041
6.32127 2.31611 2.53522 -0.017048 0.023365 0.008039
6.40232 3.17232 9.60885 0.082946 -0.049230 0.194179
8.54868 4.34355 6.64167 -0.012619 -0.087327 -0.033448
8.97080 4.18058 13.72826 0.040686 0.021187 -0.072498
9.48451 3.21744 4.35364 0.051937 -0.032410 -0.000688
9.20524 3.18990 11.41077 1.121874 -0.318728 -1.758002
6.96219 3.95791 4.55639 -0.041980 0.013336 0.013457
6.86439 4.24880 12.05372 -0.023504 0.006558 -0.044177
7.37668 0.95853 8.42851 -0.088149 0.026490 0.078758
6.49425 0.97696 15.25661 0.234218 -0.126582 0.027526
4.93530 1.82047 7.91530 0.073983 0.017116 0.084707
3.83796 1.44216 15.51304 -0.257399 -0.113840 0.000135
5.38295 4.77343 2.47535 -0.005881 -0.002761 -0.008267
5.71103 5.65066 10.26152 -0.187969 0.061072 -0.332831
8.03299 6.78748 5.88898 -0.032373 0.039322 0.003115
8.14701 7.00177 13.71979 0.152318 0.083872 -0.182794
6.36138 7.17899 2.51733 0.011512 0.018280 0.012152
6.30128 8.10329 9.62575 -0.002222 0.118364 -0.049396
8.65088 9.21306 6.59520 0.010489 -0.026578 0.017986
8.63779 9.53729 13.90618 -0.097661 0.029430 0.078606
9.58184 8.14126 4.28272 0.061371 -0.026836 0.015017
9.10970 8.08260 11.38462 -0.763155 0.363588 1.739037
7.06457 8.87128 4.48811 -0.056043 0.040828 -0.002374
6.74104 8.83786 12.16504 0.010992 -0.029337 -0.009723
7.54638 6.06967 8.42733 -0.022442 -0.008518 -0.003606
6.54199 5.65424 15.26913 0.341503 -0.038722 -0.698293
5.05150 6.64868 7.82851 0.007236 0.020798 -0.044203
4.17896 5.72849 15.92354 0.207590 -0.266978 -0.156163
5.41830 3.35454 16.22250 0.184478 -0.288853 0.018145
5.28067 2.61636 13.66274 -0.047403 0.102503 -0.306509
8.07602 7.58479 16.36580 0.108292 0.126246 0.197522
1.18465 3.56363 15.76498 -0.002298 0.008887 -0.009821
1.74142 6.28652 14.75502 0.129891 0.094565 0.291200
6.42612 4.93411 17.84672 -0.649986 0.509414 -0.016156
4.02762 6.33295 18.38896 -0.927224 0.531858 0.395391
0.98784 1.10046 2.51593 0.003116 -0.015736 -0.013433
1.92887 2.91052 1.70251 0.007407 -0.015509 -0.004758
0.91756 5.97300 2.56970 0.009902 0.009523 -0.010971
2.02938 7.68826 1.66312 0.000470 -0.015573 0.005303
5.75480 0.82636 2.53414 0.003590 -0.014066 -0.028157
6.69750 2.58163 1.68004 0.000329 -0.011494 0.001855
5.75744 5.69562 2.54052 0.013545 0.016815 -0.011148
6.75099 7.43171 1.66419 0.004471 -0.019642 0.004503
5.99144 2.21725 13.11785 0.058352 -0.064424 -0.068557
0.78591 0.14017 14.50165 0.031710 0.031800 0.017852
7.49192 8.35376 16.28164 -0.050730 0.095291 0.012591
1.44996 2.62075 15.80490 -0.009476 0.009889 -0.005227
1.16792 5.97767 15.47880 0.208285 -0.053758 0.161324
7.37435 5.16009 17.89988 -0.290449 0.226569 -0.204955
4.86293 5.95833 18.67940 0.603680 -0.147204 0.114598
3.99975 6.34377 17.40024 -0.120623 0.110554 0.648414
-----------------------------------------------------------------------------------
total drift: 0.054322 0.070071 0.053809
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0994508664 eV
energy without entropy= -846.1110467841 energy(sigma->0) = -846.10331617
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.121
4 0.627 0.982 0.503 2.113
5 0.624 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.471 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.952 0.480 2.051
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.512 2.114
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.472 2.039
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.622 0.959 0.483 2.065
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.601 0.897 0.437 1.934
29 0.623 0.955 0.473 2.052
30 0.631 0.994 0.513 2.138
31 0.616 0.944 0.473 2.034
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 3.004 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.958 0.006 4.200
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 1.234 2.985 0.006 4.225
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 4.237
56 1.235 2.991 0.006 4.231
57 1.232 2.999 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.950 0.006 4.197
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 2.991 0.007 4.240
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 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.976 0.008 4.228
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 1.229 2.976 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 1.234 2.947 0.005 4.186
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 3.003 0.007 4.249
93 1.231 3.007 0.005 4.242
94 1.235 2.956 0.005 4.196
95 1.233 3.012 0.005 4.250
96 1.245 2.989 0.011 4.245
97 1.243 2.962 0.011 4.216
98 1.246 2.957 0.011 4.214
99 1.241 2.965 0.010 4.216
100 1.239 2.955 0.010 4.204
101 1.246 2.953 0.015 4.214
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 0.148 0.006 0.000 0.155
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 0.150 0.006 0.000 0.156
115 0.149 0.006 0.000 0.155
116 0.159 0.006 0.000 0.166
117 0.148 0.006 0.000 0.155
--------------------------------------------------
tot 108.11 239.36 16.12 363.58
total amount of memory used by VASP MPI-rank0 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. 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): 1056.968
User time (sec): 868.379
System time (sec): 188.589
Elapsed time (sec): 1057.314
Maximum memory used (kb): 940108.
Average memory used (kb): N/A
Minor page faults: 308484
Major page faults: 0
Voluntary context switches: 22063