./iterations/neb0_image04_iter50_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 12:52:28
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 0.301 0.087 0.608- 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 0.346 0.536- 39 1.63 43 1.64 35 1.65 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 0.335 0.589 0.619- 39 1.61 99 1.63 51 1.64 94 1.67
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 1.64
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 0.123 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 74 1.63 68 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.354 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 0.821 0.658 0.651- 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 0.840 0.857 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.540 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.575 0.508 0.697- 95 1.63 92 1.63 100 1.66 94 1.67
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 0.435 0.595- 10 1.61 7 1.63
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 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.895 0.232 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 0.385 0.689 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 0.375 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 0.861 0.519- 14 1.64 12 1.64
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.925 0.538 0.680- 29 1.67 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 0.201 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 0.922 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 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.101 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.147 0.662- 30 1.62 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 0.840 0.720 0.585- 28 1.65 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 0.979 0.594- 17 1.66 28 1.71
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 0.674 0.578 0.649- 24 1.63 31 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.586 0.678- 10 1.67 31 1.67
95 0.558 0.342 0.692- 30 1.61 31 1.63
96 0.541 0.268 0.582- 110 0.98 30 1.65
97 0.830 0.779 0.699- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.182 0.648 0.632- 114 0.97 10 1.63
100 0.649 0.520 0.761- 115 0.98 31 1.66
101 0.412 0.641 0.786- 117 0.96 116 0.98
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.226 0.559- 96 0.98
111 0.080 0.014 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.124 0.612 0.663- 99 0.97
115 0.748 0.534 0.761- 100 0.98
116 0.504 0.617 0.799- 101 0.98
117 0.410 0.650 0.745- 101 0.96
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
0.301291760 0.087139750 0.608326720
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343925190 0.346336450 0.536279300
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335466930 0.589249850 0.618805330
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345674250 0.837325740 0.539482380
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813131270 0.123081740 0.617067740
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836906210 0.353666490 0.535880740
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820648610 0.657763670 0.650637510
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840215750 0.857476790 0.544568910
0.965717410 0.387079260 0.650659450
0.539957970 0.214908300 0.648869650
0.575054630 0.507883620 0.697073370
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.301703680 0.186579770 0.552060300
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.358314170 0.435480820 0.595006840
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196893710 0.406976490 0.513622810
0.265553040 0.071117070 0.356231120
0.149634580 0.071835350 0.636816880
0.012226590 0.145558030 0.336063180
0.895414220 0.231795590 0.658671280
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385456290 0.688922700 0.566249070
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375213530 0.944192530 0.591256370
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186468000 0.860766890 0.519468490
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924755160 0.538125330 0.679540390
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784332510 0.201119900 0.556091990
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.921651470 0.429132260 0.585826650
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704503720 0.436176980 0.514343970
0.757023620 0.098367930 0.359767150
0.667447380 0.100687370 0.651453650
0.506479600 0.186823210 0.337860890
0.391626870 0.146867940 0.662032860
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.839517670 0.719540340 0.585125450
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.885068550 0.979197860 0.594031240
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691637400 0.906928220 0.519131360
0.774439330 0.622893030 0.359716800
0.673901530 0.578086530 0.648931350
0.518404930 0.682313640 0.334156250
0.429492810 0.586121840 0.678239830
0.557551370 0.342157600 0.691992250
0.541240570 0.268174870 0.581896620
0.829946550 0.779025810 0.698985780
0.121753770 0.365675670 0.672741430
0.182445800 0.647812730 0.632345640
0.648885330 0.519500480 0.760974930
0.411992420 0.641320000 0.786424430
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
0.615333960 0.226323540 0.559362150
0.079908740 0.014191150 0.618935780
0.769200360 0.857634390 0.695092020
0.148905400 0.269029680 0.674546560
0.124037040 0.611921680 0.662560780
0.747843150 0.534435670 0.761280660
0.503937110 0.617189260 0.799490290
0.410143060 0.649909050 0.745489220
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
0.30129176 0.08713975 0.60832672
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34392519 0.34633645 0.53627930
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33546693 0.58924985 0.61880533
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34567425 0.83732574 0.53948238
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81313127 0.12308174 0.61706774
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83690621 0.35366649 0.53588074
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82064861 0.65776367 0.65063751
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84021575 0.85747679 0.54456891
0.96571741 0.38707926 0.65065945
0.53995797 0.21490830 0.64886965
0.57505463 0.50788362 0.69707337
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30170368 0.18657977 0.55206030
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35831417 0.43548082 0.59500684
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19689371 0.40697649 0.51362281
0.26555304 0.07111707 0.35623112
0.14963458 0.07183535 0.63681688
0.01222659 0.14555803 0.33606318
0.89541422 0.23179559 0.65867128
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38545629 0.68892270 0.56624907
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37521353 0.94419253 0.59125637
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18646800 0.86076689 0.51946849
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92475516 0.53812533 0.67954039
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78433251 0.20111990 0.55609199
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92165147 0.42913226 0.58582665
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70450372 0.43617698 0.51434397
0.75702362 0.09836793 0.35976715
0.66744738 0.10068737 0.65145365
0.50647960 0.18682321 0.33786089
0.39162687 0.14686794 0.66203286
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83951767 0.71954034 0.58512545
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88506855 0.97919786 0.59403124
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69163740 0.90692822 0.51913136
0.77443933 0.62289303 0.35971680
0.67390153 0.57808653 0.64893135
0.51840493 0.68231364 0.33415625
0.42949281 0.58612184 0.67823983
0.55755137 0.34215760 0.69199225
0.54124057 0.26817487 0.58189662
0.82994655 0.77902581 0.69898578
0.12175377 0.36567567 0.67274143
0.18244580 0.64781273 0.63234564
0.64888533 0.51950048 0.76097493
0.41199242 0.64132000 0.78642443
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
0.61533396 0.22632354 0.55936215
0.07990874 0.01419115 0.61893578
0.76920036 0.85763439 0.69509202
0.14890540 0.26902968 0.67454656
0.12403704 0.61192168 0.66256078
0.74784315 0.53443567 0.76128066
0.50393711 0.61718926 0.79949029
0.41014306 0.64990905 0.74548922
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.93588332 0.84911761 14.25168373
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35131711 3.37481320 12.56377983
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.26889712 5.74183910 14.49717325
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36836051 8.15916995 12.63882056
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92341130 1.19934786 14.45646555
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15508192 3.44623945 12.55444249
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99666266 6.40945968 15.24292738
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18733114 8.35552823 12.75798616
9.41025947 3.77182417 15.24344138
5.26152325 2.09413525 15.20151052
5.60351633 4.94898052 16.33081185
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.93989720 1.81809298 12.93349205
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.49152793 4.24346446 13.93962985
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91859532 3.96570915 12.03299083
2.58763380 0.69298749 8.34566869
1.45808723 0.69998664 14.91914208
0.11913981 1.41836402 7.87318064
8.72520269 2.25869040 15.43113997
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.75600944 6.71308324 13.26590201
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65620070 9.20051415 13.85176503
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81700386 8.38758802 12.16994155
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01111020 5.24366542 15.92005480
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64278696 1.95977666 13.02794519
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.98086685 4.18160206 13.72455929
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86490969 4.25024807 12.04988594
7.37668040 0.95852859 8.42850966
6.50382085 0.98112995 15.26204765
4.93529930 1.82046514 7.91529682
3.81613754 1.43112821 15.50989399
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.18052882 7.01143133 13.70813180
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62439117 9.54161729 13.91677380
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73953615 8.83739879 12.16204338
7.54638465 6.06966901 8.42733008
6.56671216 5.63306014 15.20295601
5.05150353 6.64868245 7.82850569
4.18511538 5.71135877 15.88958570
5.43295897 3.33409314 16.21177300
5.27402131 2.61318175 13.63248781
8.08726477 7.59107678 16.37561518
1.18640770 3.56326074 15.76077094
1.77781026 6.31249454 14.81439130
6.32294630 5.06217892 17.82787715
4.01458598 6.24922730 18.42409989
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
5.99601101 2.20536900 13.10455745
0.77865633 0.13828311 14.50022939
7.49533445 8.35706394 16.28439342
1.45098187 2.62151129 15.80306095
1.20865661 5.96276066 15.52226193
7.28722296 5.20771219 17.83503969
4.91052446 6.01408965 18.73020268
3.99656522 6.33292175 17.46508289
--------------------------------------------------------------------------------------------------------
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 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) : 0.4238192E+04 (-0.2386812E+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 = 46093.45842952
-Hartree energ DENC = -76195.82866254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.28081226
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01653861
eigenvalues EBANDS = -1932.79472093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.19231332 eV
energy without entropy = 4238.17577471 energy(sigma->0) = 4238.18680045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4666780E+04 (-0.4570697E+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 = 46093.45842952
-Hartree energ DENC = -76195.82866254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.28081226
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01774992
eigenvalues EBANDS = -6599.57637748
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.58813192 eV
energy without entropy = -428.60588185 energy(sigma->0) = -428.59404856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141488E+03 (-0.5119076E+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 = 46093.45842952
-Hartree energ DENC = -76195.82866254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.28081226
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01563761
eigenvalues EBANDS = -7113.72305096
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.73691771 eV
energy without entropy = -942.75255532 energy(sigma->0) = -942.74213025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1231788E+02 (-0.1227111E+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 = 46093.45842952
-Hartree energ DENC = -76195.82866254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.28081226
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01533297
eigenvalues EBANDS = -7126.04062494
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.05479633 eV
energy without entropy = -955.07012931 energy(sigma->0) = -955.05990733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4055441E+00 (-0.4049891E+00)
number of electron 559.9999794 magnetization
augmentation part 51.9061883 magnetization
Broyden mixing:
rms(total) = 0.81277E+01 rms(broyden)= 0.81221E+01
rms(prec ) = 0.84395E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.45842952
-Hartree energ DENC = -76195.82866254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.28081226
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01520560
eigenvalues EBANDS = -7126.44604165
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.46034041 eV
energy without entropy = -955.47554601 energy(sigma->0) = -955.46540894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082097E+03 (-0.4707001E+02)
number of electron 559.9999832 magnetization
augmentation part 42.2639612 magnetization
Broyden mixing:
rms(total) = 0.37652E+01 rms(broyden)= 0.37629E+01
rms(prec ) = 0.37979E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
1.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.45842952
-Hartree energ DENC = -77499.27465524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.22943529
PAW double counting = 45917.32648598 -45520.71808427
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5775.00100748
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.25062931 eV
energy without entropy = -847.26222520 energy(sigma->0) = -847.25449461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4675805E+00 (-0.1449586E+01)
number of electron 559.9999835 magnetization
augmentation part 41.5810154 magnetization
Broyden mixing:
rms(total) = 0.14607E+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= 1.2775
1.2775 1.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.45842952
-Hartree energ DENC = -77706.51115276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.39719546
PAW double counting = 65602.44479480 -65205.52437412
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5578.77670860
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78304882 eV
energy without entropy = -846.79464472 energy(sigma->0) = -846.78691412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3314294E+00 (-0.9674151E-01)
number of electron 559.9999834 magnetization
augmentation part 41.7933862 magnetization
Broyden mixing:
rms(total) = 0.59509E+00 rms(broyden)= 0.59508E+00
rms(prec ) = 0.61237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
1.0861 1.0861 2.4991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.45842952
-Hartree energ DENC = -77801.85035449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.33381272
PAW double counting = 75603.31543686 -75206.45855599
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5486.97915493
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45161941 eV
energy without entropy = -846.46321532 energy(sigma->0) = -846.45548471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4709108E-01 (-0.4086292E-01)
number of electron 559.9999835 magnetization
augmentation part 41.7184337 magnetization
Broyden mixing:
rms(total) = 0.85393E-01 rms(broyden)= 0.85347E-01
rms(prec ) = 0.96115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
2.5199 1.0380 1.0380 1.4098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.45842952
-Hartree energ DENC = -77924.98393079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23868877
PAW double counting = 83460.35480330 -83064.07393038
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5369.12735566
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40452834 eV
energy without entropy = -846.41612425 energy(sigma->0) = -846.40839364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5612933E-02 (-0.7471314E-02)
number of electron 559.9999835 magnetization
augmentation part 41.6749422 magnetization
Broyden mixing:
rms(total) = 0.60178E-01 rms(broyden)= 0.60149E-01
rms(prec ) = 0.68404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3787
2.5526 1.6529 1.0268 1.0268 0.6342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.45842952
-Hartree energ DENC = -77948.11177869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79552325
PAW double counting = 83031.40571340 -82635.08725987
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5346.59953577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41014127 eV
energy without entropy = -846.42173718 energy(sigma->0) = -846.41400657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.7774780E-03 (-0.6566084E-03)
number of electron 559.9999835 magnetization
augmentation part 41.6885003 magnetization
Broyden mixing:
rms(total) = 0.34898E-01 rms(broyden)= 0.34895E-01
rms(prec ) = 0.43755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.5081 2.2072 1.0336 1.0336 1.0130 1.0130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.45842952
-Hartree energ DENC = -77958.33126147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89516473
PAW double counting = 82828.53482626 -82432.13735593
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5336.55793379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40936379 eV
energy without entropy = -846.42095970 energy(sigma->0) = -846.41322910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3628694E-03 (-0.7284673E-03)
number of electron 559.9999835 magnetization
augmentation part 41.6888982 magnetization
Broyden mixing:
rms(total) = 0.12123E-01 rms(broyden)= 0.12111E-01
rms(prec ) = 0.21389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4925
2.9171 2.5226 1.1402 1.1402 0.8969 0.9154 0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.45842952
-Hartree energ DENC = -77975.27337510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03723368
PAW double counting = 82504.22685582 -82107.76334312
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5319.82429436
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40972666 eV
energy without entropy = -846.42132257 energy(sigma->0) = -846.41359197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3002983E-02 (-0.4458584E-03)
number of electron 559.9999835 magnetization
augmentation part 41.6940378 magnetization
Broyden mixing:
rms(total) = 0.13849E-01 rms(broyden)= 0.13843E-01
rms(prec ) = 0.18123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
3.1122 2.5430 1.1344 1.1344 1.1391 1.1391 0.8915 0.8915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.45842952
-Hartree energ DENC = -77987.85072508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10698826
PAW double counting = 82396.37169203 -81999.85762748
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5307.37025380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41272965 eV
energy without entropy = -846.42432555 energy(sigma->0) = -846.41659495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4129147E-02 (-0.3183829E-03)
number of electron 559.9999835 magnetization
augmentation part 41.6940505 magnetization
Broyden mixing:
rms(total) = 0.97953E-02 rms(broyden)= 0.97865E-02
rms(prec ) = 0.12704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5722
3.4257 2.4758 2.0469 1.1259 1.1259 1.0224 0.9215 1.0029 1.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.45842952
-Hartree energ DENC = -77995.39865546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13305239
PAW double counting = 82441.98959589 -82045.47176877
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5299.85627927
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41685879 eV
energy without entropy = -846.42845470 energy(sigma->0) = -846.42072410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4595078E-02 (-0.1117429E-03)
number of electron 559.9999835 magnetization
augmentation part 41.6917782 magnetization
Broyden mixing:
rms(total) = 0.34502E-02 rms(broyden)= 0.34444E-02
rms(prec ) = 0.55961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6997
4.7545 2.7454 2.5012 1.0854 1.0854 1.0707 1.0707 0.8972 0.8972 0.8895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.45842952
-Hartree energ DENC = -78003.45527300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16705852
PAW double counting = 82533.55959847 -82137.04993942
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5291.83009486
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42145387 eV
energy without entropy = -846.43304978 energy(sigma->0) = -846.42531917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2660408E-02 (-0.4906180E-04)
number of electron 559.9999835 magnetization
augmentation part 41.6904640 magnetization
Broyden mixing:
rms(total) = 0.37710E-02 rms(broyden)= 0.37695E-02
rms(prec ) = 0.44687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7184
5.3446 2.8199 2.4744 1.0358 1.0358 1.2332 1.0210 1.0210 1.1052 0.9060
0.9060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.45842952
-Hartree energ DENC = -78008.36285639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17442923
PAW double counting = 82561.91582826 -82165.41070723
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5286.92800457
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42411428 eV
energy without entropy = -846.43571019 energy(sigma->0) = -846.42797958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1130938E-02 (-0.2383594E-04)
number of electron 559.9999835 magnetization
augmentation part 41.6903784 magnetization
Broyden mixing:
rms(total) = 0.26185E-02 rms(broyden)= 0.26166E-02
rms(prec ) = 0.30828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6958
5.6075 2.7914 2.4641 1.0119 1.0119 1.2169 1.2169 1.2663 1.0465 1.0465
0.8350 0.8350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.45842952
-Hartree energ DENC = -78009.63638592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16956045
PAW double counting = 82544.92711640 -82148.42287163
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5285.64986092
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42524522 eV
energy without entropy = -846.43684113 energy(sigma->0) = -846.42911052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.6424985E-03 (-0.3228308E-05)
number of electron 559.9999835 magnetization
augmentation part 41.6907706 magnetization
Broyden mixing:
rms(total) = 0.14034E-02 rms(broyden)= 0.14032E-02
rms(prec ) = 0.18038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8513
6.7734 3.1083 2.4969 2.4969 0.9732 0.9732 1.1976 1.1976 1.0293 1.0293
0.9483 0.9483 0.8942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.45842952
-Hartree energ DENC = -78010.24610886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16590646
PAW double counting = 82534.30923320 -82137.80493317
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5285.03718176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42588772 eV
energy without entropy = -846.43748363 energy(sigma->0) = -846.42975302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.6195485E-03 (-0.4127179E-05)
number of electron 559.9999835 magnetization
augmentation part 41.6910767 magnetization
Broyden mixing:
rms(total) = 0.71353E-03 rms(broyden)= 0.71276E-03
rms(prec ) = 0.87856E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8453
7.0862 3.3756 2.5852 2.4671 0.9877 0.9877 1.1912 1.1912 1.0233 1.0233
1.0933 1.0933 0.8644 0.8644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.45842952
-Hartree energ DENC = -78011.02693695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16305384
PAW double counting = 82527.81299704 -82131.30964494
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5284.25317267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42650726 eV
energy without entropy = -846.43810318 energy(sigma->0) = -846.43037257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.1067201E-03 (-0.3218438E-05)
number of electron 559.9999835 magnetization
augmentation part 41.6908519 magnetization
Broyden mixing:
rms(total) = 0.64165E-03 rms(broyden)= 0.64050E-03
rms(prec ) = 0.72721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8163
7.3440 3.5655 2.7891 2.4754 1.2556 1.2556 0.9839 0.9839 1.2258 0.9192
0.9192 1.0100 1.0100 0.8449 0.6624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.45842952
-Hartree energ DENC = -78011.19542874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16545390
PAW double counting = 82529.53170291 -82133.02857078
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5284.08696769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42661398 eV
energy without entropy = -846.43820990 energy(sigma->0) = -846.43047929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4796026E-04 (-0.3297562E-06)
number of electron 559.9999835 magnetization
augmentation part 41.6909440 magnetization
Broyden mixing:
rms(total) = 0.55966E-03 rms(broyden)= 0.55962E-03
rms(prec ) = 0.60930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8280
7.4598 3.7848 2.8089 2.4548 1.7287 0.9733 0.9733 1.2323 1.2323 0.9565
0.9565 1.0581 1.0581 0.8551 0.8577 0.8577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.45842952
-Hartree energ DENC = -78011.25881813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16577487
PAW double counting = 82528.61906952 -82132.11492133
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5284.02496329
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42666195 eV
energy without entropy = -846.43825786 energy(sigma->0) = -846.43052725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2444257E-04 (-0.2271801E-06)
number of electron 559.9999835 magnetization
augmentation part 41.6909747 magnetization
Broyden mixing:
rms(total) = 0.25366E-03 rms(broyden)= 0.25354E-03
rms(prec ) = 0.28813E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8960
7.7821 4.6176 2.9327 2.4998 2.2619 0.9862 0.9862 1.1744 1.1744 1.1355
1.0585 1.0585 0.9942 0.8430 0.8430 0.9424 0.9424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.45842952
-Hartree energ DENC = -78011.31018850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16630065
PAW double counting = 82530.78410218 -82134.27931504
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.97478209
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42668639 eV
energy without entropy = -846.43828230 energy(sigma->0) = -846.43055169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9222917E-05 (-0.1556974E-06)
number of electron 559.9999835 magnetization
augmentation part 41.6909747 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46093.45842952
-Hartree energ DENC = -78011.36464362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.16705985
PAW double counting = 82531.39596612 -82134.89092492
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.92134945
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42669561 eV
energy without entropy = -846.43829152 energy(sigma->0) = -846.43056091
--------------------------------------------------------------------------------------------------------
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 -90.3419 2 -90.3212 3 -90.2108 4 -89.9671 5 -90.1089
6 -90.2382 7 -90.4140 8 -90.2101 9 -90.2631 10 -90.2097
11 -89.9408 12 -90.4794 13 -90.2260 14 -90.3574 15 -90.4752
16 -90.3032 17 -91.2111 18 -89.9807 19 -90.4200 20 -90.2097
21 -90.4991 22 -90.2629 23 -90.1936 24 -90.7184 25 -89.9612
26 -90.5925 27 -90.2041 28 -91.2391 29 -90.8188 30 -90.5922
31 -90.6776 32 -75.4540 33 -76.3632 34 -76.1711 35 -76.0411
36 -76.4658 37 -76.1556 38 -76.1628 39 -75.9186 40 -76.0759
41 -76.2862 42 -76.0852 43 -75.7728 44 -76.2209 45 -76.3446
46 -76.2241 47 -76.7866 48 -75.4813 49 -76.0194 50 -76.1224
51 -76.1580 52 -76.4365 53 -76.2284 54 -76.1787 55 -76.2075
56 -76.0646 57 -76.3403 58 -76.0658 59 -76.3694 60 -76.1458
61 -76.0966 62 -76.5842 63 -75.4835 64 -76.5251 65 -76.1528
66 -76.9579 67 -76.5175 68 -76.4509 69 -76.1370 70 -76.6484
71 -76.0870 72 -76.4040 73 -76.0713 74 -76.5786 75 -76.2946
76 -76.7693 77 -76.3104 78 -76.3462 79 -75.5067 80 -76.1332
81 -76.1079 82 -76.5608 83 -76.5026 84 -76.2606 85 -76.1803
86 -76.9815 87 -76.0637 88 -76.5803 89 -76.0543 90 -76.5272
91 -76.2012 92 -76.2708 93 -76.2097 94 -76.2559 95 -76.4992
96 -76.5140 97 -76.4009 98 -76.3604 99 -76.0100 100 -76.3218
101 -74.5447 102 -38.9411 103 -40.6736 104 -38.9771 105 -40.6318
106 -38.9544 107 -40.7200 108 -38.9820 109 -40.7036 110 -40.4696
111 -40.3686 112 -40.6379 113 -40.2347 114 -40.0934 115 -40.5218
116 -38.6491 117 -38.8506
E-fermi : -1.1876 XC(G=0): -6.1373 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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255 -3.1791 2.00000
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258 -3.1238 2.00000
259 -3.0999 2.00000
260 -3.0877 2.00000
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262 -3.0492 2.00000
263 -3.0252 2.00000
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265 -2.9932 2.00000
266 -2.9683 2.00000
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270 -2.8240 2.00000
271 -2.7573 2.00000
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275 -2.5750 2.00000
276 -2.5211 2.00000
277 -2.5172 2.00000
278 -2.4960 2.00000
279 -2.4400 2.00000
280 -1.3560 2.00008
281 2.5148 -0.00000
282 3.1187 -0.00000
283 3.6141 -0.00000
284 4.0078 -0.00000
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286 4.4529 0.00000
287 4.4869 0.00000
288 4.5409 0.00000
289 4.6003 0.00000
290 4.8293 0.00000
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292 5.0050 0.00000
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294 5.1749 0.00000
295 5.2198 0.00000
296 5.2789 0.00000
297 5.3483 0.00000
298 5.3839 0.00000
299 5.4592 0.00000
300 5.5122 0.00000
301 5.6076 0.00000
302 5.6541 0.00000
303 5.7201 0.00000
304 5.7505 0.00000
305 5.8269 0.00000
306 5.8706 0.00000
307 5.9544 0.00000
308 6.0184 0.00000
309 6.0614 0.00000
310 6.0990 0.00000
311 6.1958 0.00000
312 6.2084 0.00000
313 6.2242 0.00000
314 6.2401 0.00000
315 6.3121 0.00000
316 6.3318 0.00000
317 6.3617 0.00000
318 6.4139 0.00000
319 6.4192 0.00000
320 6.4541 0.00000
321 6.5218 0.00000
322 6.5636 0.00000
323 6.5980 0.00000
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335 6.9038 0.00000
336 6.9245 0.00000
337 6.9781 0.00000
338 7.0075 0.00000
339 7.0607 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
19.214 26.812 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.812 37.420 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.198 0.018 0.076 -0.081 -0.008 -0.034
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0.198 -0.117 5.979 0.060 -0.120 -1.968 -0.015 0.046
0.018 -0.012 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.120 0.021 5.977 0.046 -0.009 -1.965
-0.081 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
-0.034 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 57676.43957 57558.49094-69141.66058 -43.45828 396.85647 -160.55049
Hartree 67605.47329 67259.98923-56853.99133 10.45898 442.88378 -103.15478
E(xc) -2611.15821 -2609.87470 -2611.21649 0.70208 -0.15372 -0.47227
Local ************************118092.04535 48.69465 -861.28694 229.42006
n-local -800.91376 -794.64023 -782.22764 -10.30333 -5.12563 1.23260
augment 335.25677 332.24433 329.90217 0.21862 1.93832 1.97355
Kinetic 10529.77505 10481.64453 10443.64312 2.22105 29.55169 27.73270
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.9869704 -22.5846342 -39.9082006 8.5337635 4.6639640 -3.8186358
in kB -12.2347233 -16.2663939 -28.7435477 6.1463718 3.3591811 -2.7503405
external PRESSURE = -19.0815550 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
-----------------------------------------------------------------------------------------------
0.471E+01 0.111E+02 0.734E+02 -.423E+01 -.103E+02 -.733E+02 -.464E+00 -.752E+00 -.129E-01 -.551E-04 -.104E-03 -.213E-03
0.240E+01 0.782E+01 0.231E+03 -.255E+01 -.761E+01 -.231E+03 0.794E-01 -.260E+00 -.305E+00 0.841E-05 -.394E-04 0.200E-03
0.464E+02 0.573E+02 -.453E+03 -.460E+02 -.584E+02 0.454E+03 -.448E+00 0.112E+01 -.242E+00 0.517E-04 -.196E-03 0.410E-03
0.237E+01 -.912E+01 0.508E+03 -.270E+01 0.118E+02 -.509E+03 0.321E+00 -.271E+01 0.147E+01 -.194E-04 -.274E-04 0.192E-03
0.172E+02 -.113E+01 -.770E+02 -.145E+02 0.235E+01 0.776E+02 -.283E+01 -.715E+00 -.114E+01 -.912E-04 -.283E-04 -.341E-03
0.819E+01 0.277E+00 0.375E+03 -.801E+01 -.950E-01 -.376E+03 -.195E+00 -.162E+00 0.295E+00 -.301E-04 -.604E-04 0.471E-03
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0.274E+02 -.682E+02 -.457E+03 -.296E+02 0.669E+02 0.455E+03 0.236E+01 0.144E+01 0.203E+01 -.244E-04 0.254E-03 0.653E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.138E-04 0.653E-04 -.186E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.672E-06 -.545E-04 -.215E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.267E-04 -.436E-04 -.830E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.168E-04 -.179E-04 0.107E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.258E-04 0.740E-04 -.127E-03
-.326E+02 0.402E+02 -.278E+02 0.382E+02 -.434E+02 0.233E+02 -.566E+01 0.314E+01 0.438E+01 0.299E-04 -.540E-04 0.102E-06
0.453E+02 0.553E+02 -.960E+02 -.512E+02 -.600E+02 0.927E+02 0.580E+01 0.471E+01 0.331E+01 -.215E-04 -.817E-04 0.401E-04
0.470E+02 -.761E+02 -.146E+03 -.519E+02 0.827E+02 0.145E+03 0.496E+01 -.662E+01 0.516E+00 -.874E-04 -.360E-04 0.114E-03
-.240E+02 0.750E+02 -.162E+03 0.265E+02 -.828E+02 0.163E+03 -.238E+01 0.779E+01 -.474E+00 0.191E-04 0.225E-04 0.252E-03
0.374E+02 -.105E+01 -.193E+03 -.422E+02 -.181E+01 0.199E+03 0.499E+01 0.281E+01 -.598E+01 0.296E-05 0.352E-04 0.275E-03
-.918E+02 -.112E+02 -.153E+03 0.998E+02 0.126E+02 0.153E+03 -.811E+01 -.119E+01 -.359E+00 -.316E-04 0.229E-04 0.161E-03
-.566E+02 0.490E+00 -.152E+03 0.639E+02 -.238E+01 0.154E+03 -.745E+01 0.201E+01 -.288E+01 -.138E-03 0.300E-04 0.121E-03
0.257E+02 -.388E+02 -.749E+02 -.263E+02 0.399E+02 0.661E+02 0.617E+00 -.859E+00 0.845E+01 -.860E-04 0.635E-04 0.297E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.468E+02 0.989E+02 -.284E-13 0.384E-12 -.280E-11 0.136E+03 0.469E+02 -.989E+02 -.412E-03 0.407E-03 0.261E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.022121 0.091718 0.049184
3.62532 1.19678 7.19420 -0.071022 -0.052141 -0.084796
2.93588 0.84912 14.25168 -0.032399 0.010075 0.030752
0.96230 3.86229 3.50492 -0.005625 -0.035169 -0.032475
0.89405 3.71081 10.83523 -0.068786 0.506701 -0.571500
3.40850 3.60253 5.35461 -0.014751 0.018907 -0.090617
3.35132 3.37481 12.56378 -0.019247 -0.046862 0.030936
1.23929 6.13935 8.94711 -0.101676 -0.197451 0.206768
3.68274 6.07182 7.18273 -0.023463 -0.000204 0.027985
3.26890 5.74184 14.49717 0.152481 0.054260 0.256210
1.08982 8.71998 3.43246 -0.000870 -0.011050 -0.049020
0.84398 8.52481 10.85858 0.495206 -0.269462 0.027964
3.48793 8.48349 5.35145 -0.013804 -0.032270 -0.096590
3.36836 8.15917 12.63882 0.006192 -0.021018 0.018600
6.07189 1.67656 9.05853 0.017791 -0.048665 -0.212903
8.45604 0.95268 7.21879 0.067669 -0.032490 -0.118253
7.92341 1.19935 14.45647 -0.070707 0.001195 0.000768
5.79779 3.58460 3.47826 0.036094 -0.019275 -0.024804
5.83046 4.12716 10.79817 -0.276912 0.854413 -0.248300
8.23616 3.37556 5.37470 0.017931 0.059656 -0.095498
8.15508 3.44624 12.55444 0.011533 -0.023895 0.036434
6.14379 6.60354 9.02142 -0.061347 -0.076120 0.106484
8.51838 5.88055 7.14556 0.055268 0.021293 0.016603
7.99666 6.40946 15.24293 -0.044357 -0.138252 -0.095286
5.86898 8.46188 3.45629 0.038104 -0.000980 -0.007353
5.73321 9.00119 10.85066 0.316493 -0.651178 0.529405
8.33456 8.27454 5.30321 0.004320 0.004237 -0.120226
8.18733 8.35553 12.75799 0.012153 -0.081375 0.042580
9.41026 3.77182 15.24344 0.004865 0.068542 0.068699
5.26152 2.09414 15.20151 0.056943 -0.017540 0.022802
5.60352 4.94898 16.33081 -0.055058 0.006158 -0.315144
0.68013 0.15666 2.41968 -0.009881 -0.017950 0.021855
0.77674 0.28839 10.27115 -0.100505 -0.027751 0.011291
2.92021 2.35439 6.28671 0.004810 0.004017 0.040882
2.93990 1.81809 12.93349 -0.071359 -0.060803 -0.096518
1.48725 2.62644 2.51923 0.005823 0.039970 0.013684
1.50449 2.70336 9.72062 -0.026692 -0.161730 -0.068515
4.05737 4.77897 6.27447 0.023696 -0.071289 -0.004420
3.49153 4.24346 13.93963 -0.055851 -0.002857 -0.059134
4.51547 3.01862 4.31122 0.028472 -0.022256 0.015486
4.35234 3.66185 11.25916 -0.453723 -0.649745 1.153674
2.15280 4.25210 4.55288 -0.036330 0.019766 0.023469
1.91860 3.96571 12.03299 -0.008413 -0.000972 -0.030833
2.58763 0.69299 8.34567 0.016717 -0.004423 -0.007524
1.45809 0.69999 14.91914 -0.055664 -0.022531 -0.039726
0.11914 1.41836 7.87318 -0.027375 0.024137 -0.011330
8.72520 2.25869 15.43114 0.023811 0.024809 0.016879
0.47749 5.07869 2.56876 -0.005093 -0.016518 0.027338
0.67346 5.14452 10.10211 -0.269963 0.149752 -0.443508
2.98699 7.24018 6.28258 -0.013991 0.046385 -0.003646
3.75601 6.71308 13.26590 0.012786 -0.007369 -0.075481
1.59822 7.43957 2.49717 0.003176 0.001068 0.023111
1.38621 7.59228 9.65365 -0.051578 0.124503 0.001028
4.09230 9.67716 6.28416 0.019856 -0.023846 0.028202
3.65620 9.20051 13.85177 -0.013152 -0.029333 -0.048247
4.62673 7.89546 4.34654 0.011028 0.003263 0.034839
4.26854 8.48829 11.32903 0.193941 -0.052162 -0.079347
2.25809 9.11915 4.50065 -0.015463 0.025740 0.035355
1.81700 8.38759 12.16994 -0.018054 -0.059780 -0.027935
2.68258 5.63446 8.39551 0.059188 0.019083 -0.062374
0.26254 6.26723 7.65904 -0.009797 0.059825 -0.073733
9.01111 5.24367 15.92005 0.006527 0.080060 -0.028049
5.41966 9.63397 2.44706 0.011499 -0.016409 0.015300
5.59094 0.79048 10.34187 0.074262 -0.050249 0.242616
7.94797 1.90773 6.00750 -0.024996 0.020987 0.045843
7.64279 1.95978 13.02795 0.040432 0.041053 0.018897
6.32127 2.31611 2.53522 -0.017214 0.024122 0.012069
6.40232 3.17232 9.60885 0.078671 -0.055831 0.194007
8.54868 4.34355 6.64167 -0.012263 -0.087207 -0.029324
8.98087 4.18160 13.72456 0.040675 0.010439 -0.017610
9.48451 3.21744 4.35364 0.048945 -0.033951 0.005431
9.20524 3.18990 11.41077 1.120822 -0.326325 -1.762569
6.96219 3.95791 4.55639 -0.038916 0.012350 0.019164
6.86491 4.25025 12.04989 0.001458 0.026266 0.001630
7.37668 0.95853 8.42851 -0.088330 0.026349 0.084813
6.50382 0.98113 15.26205 -0.063839 -0.083637 -0.087833
4.93530 1.82047 7.91530 0.074918 0.016353 0.090120
3.81614 1.43113 15.50989 0.060225 0.047202 -0.093423
5.38295 4.77343 2.47535 -0.005268 -0.004192 -0.003676
5.71103 5.65066 10.26152 -0.201290 0.058766 -0.335262
8.03299 6.78748 5.88898 -0.031992 0.037883 0.007134
8.18053 7.01143 13.70813 0.130255 0.030923 0.064220
6.36138 7.17899 2.51733 0.011386 0.019752 0.015753
6.30128 8.10329 9.62575 -0.003684 0.120154 -0.052641
8.65088 9.21306 6.59520 0.011783 -0.021559 0.025780
8.62439 9.54162 13.91677 0.040244 0.041442 -0.015993
9.58184 8.14126 4.28272 0.058571 -0.027306 0.020822
9.10970 8.08260 11.38462 -0.687603 0.483817 1.644398
7.06457 8.87128 4.48811 -0.053043 0.040786 0.003186
6.73954 8.83740 12.16204 0.051301 0.009506 0.040682
7.54638 6.06967 8.42733 -0.024211 -0.008361 0.000126
6.56671 5.63306 15.20296 0.235928 -0.151971 -0.192247
5.05150 6.64868 7.82851 0.008594 0.020995 -0.041381
4.18512 5.71136 15.88959 0.139251 -0.073304 0.058647
5.43296 3.33409 16.21177 0.258665 -0.037376 -0.119032
5.27402 2.61318 13.63249 -0.034440 -0.164133 0.018696
8.08726 7.59108 16.37562 -0.018862 -0.090041 -0.080899
1.18641 3.56326 15.76077 0.060261 -0.003039 -0.028016
1.77781 6.31249 14.81439 0.011573 0.051441 0.032749
6.32295 5.06218 17.82788 -0.318726 0.346677 -0.313090
4.01459 6.24923 18.42410 -0.586460 0.201688 1.704714
0.98784 1.10046 2.51593 0.003480 -0.015281 -0.014655
1.92887 2.91052 1.70251 0.007575 -0.015620 -0.007050
0.91756 5.97300 2.56970 0.010260 0.009424 -0.012367
2.02938 7.68826 1.66312 0.000515 -0.016351 0.003386
5.75480 0.82636 2.53414 0.003886 -0.013657 -0.029222
6.69750 2.58163 1.68004 0.000423 -0.011620 0.000135
5.75744 5.69562 2.54052 0.013646 0.016452 -0.012300
6.75099 7.43171 1.66419 0.004752 -0.020252 0.003176
5.99601 2.20537 13.10456 0.004521 -0.021739 -0.069081
0.77866 0.13828 14.50023 -0.068176 -0.036749 -0.004382
7.49533 8.35706 16.28439 0.023350 -0.009551 0.007036
1.45098 2.62151 15.80306 0.031914 -0.021868 0.007929
1.20866 5.96276 15.52226 0.191941 -0.062185 0.156975
7.28722 5.20771 17.83504 -0.104150 0.121964 -0.075250
4.91052 6.01409 18.73020 -0.130656 0.124926 -0.360797
3.99657 6.33292 17.46508 0.026051 0.185228 -0.383511
-----------------------------------------------------------------------------------
total drift: 0.027351 0.097240 0.049815
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4266956105 eV
energy without entropy= -846.4382915209 energy(sigma->0) = -846.43056091
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.992 0.508 2.132
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.606 0.930 0.477 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.964 0.491 2.075
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.512 2.115
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.942 0.466 2.027
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.439 1.940
29 0.624 0.960 0.477 2.061
30 0.629 0.982 0.498 2.109
31 0.618 0.946 0.470 2.034
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.235 2.982 0.006 4.223
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 3.006 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.240 2.972 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.237 2.962 0.006 4.204
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 2.987 0.006 4.227
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 4.239
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.989 0.005 4.227
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.946 0.006 4.193
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 1.243 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 2.997 0.007 4.245
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 2.999 0.006 4.243
75 1.232 3.005 0.005 4.242
76 1.240 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.245 2.971 0.008 4.224
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 2.972 0.005 4.206
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 2.950 0.005 4.189
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 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.240 2.987 0.006 4.234
93 1.231 3.007 0.005 4.242
94 1.234 2.972 0.005 4.211
95 1.234 3.000 0.005 4.239
96 1.246 2.982 0.010 4.239
97 1.244 2.953 0.011 4.207
98 1.246 2.959 0.011 4.216
99 1.240 2.968 0.010 4.218
100 1.242 2.952 0.010 4.205
101 1.244 2.962 0.015 4.220
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.154 0.006 0.000 0.160
117 0.157 0.007 0.000 0.164
--------------------------------------------------
tot 108.12 239.35 16.12 363.59
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): 1088.432
User time (sec): 898.371
System time (sec): 190.061
Elapsed time (sec): 1088.529
Maximum memory used (kb): 942104.
Average memory used (kb): N/A
Minor page faults: 305738
Major page faults: 0
Voluntary context switches: 21596