./iterations/neb0_image04_iter41_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 09:19:07
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 0.302 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 1.63 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 0.336 0.590 0.620- 39 1.62 99 1.63 51 1.65 94 1.66
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.838 0.540- 55 1.62 51 1.62 57 1.63 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 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 0.820 0.658 0.651- 92 1.62 97 1.64 82 1.66 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 0.857 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 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 0.698- 95 1.63 92 1.64 94 1.66 100 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 0.359 0.436 0.595- 10 1.62 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 1.68
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 0.150 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 0.658- 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 0.384 0.689 0.566- 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 1.62
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 26 1.62 14 1.63
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.862 0.519- 12 1.64 14 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 0.924 0.538 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 0.201 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 0.921 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 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.668 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 0.838 0.719 0.585- 28 1.64 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.886 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 0.673 0.580 0.650- 24 1.62 31 1.64
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.430 0.586 0.679- 31 1.66 10 1.66
95 0.556 0.343 0.692- 30 1.61 31 1.63
96 0.541 0.269 0.582- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.181 0.646 0.631- 114 0.97 10 1.63
100 0.653 0.513 0.762- 115 0.98 31 1.67
101 0.414 0.646 0.786- 116 0.97 117 1.02
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 0.227 0.560- 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 0.122 0.613 0.662- 99 0.97
115 0.752 0.532 0.762- 100 0.98
116 0.503 0.614 0.799- 101 0.97
117 0.411 0.649 0.743- 101 1.02
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
0.302053560 0.087549780 0.608558920
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343823690 0.346891020 0.536634840
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.336102840 0.589569780 0.619515850
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345118890 0.837601630 0.539547010
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812989030 0.122658530 0.616958980
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836772300 0.353191610 0.535930900
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820207520 0.657606960 0.650659450
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840118180 0.856803470 0.544569810
0.965434070 0.386866320 0.650747820
0.540295100 0.215269820 0.649141400
0.574604310 0.508176440 0.698065990
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302236560 0.186910220 0.552261990
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.358673800 0.435836780 0.595392780
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196797790 0.406877780 0.513664330
0.265553040 0.071117070 0.356231120
0.150449650 0.071865270 0.636834150
0.012226590 0.145558030 0.336063180
0.895414760 0.231687960 0.658494380
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.383691100 0.688535740 0.566086380
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374994370 0.944110890 0.591326810
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186118010 0.862221710 0.519496500
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924056930 0.538013060 0.679246240
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784393470 0.200764300 0.556053040
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.921071850 0.429264550 0.585876980
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704445890 0.436087310 0.514394450
0.757023620 0.098367930 0.359767150
0.667539580 0.100813810 0.651476700
0.506479600 0.186823210 0.337860890
0.392248440 0.147153810 0.662172460
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.837612760 0.719175220 0.585157660
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.885522290 0.979164290 0.593887360
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691820290 0.906828900 0.519206850
0.774439330 0.622893030 0.359716800
0.673316920 0.580137560 0.649995890
0.518404930 0.682313640 0.334156250
0.430290070 0.585586540 0.678568150
0.555646120 0.342664230 0.692268320
0.541453580 0.269073700 0.582298550
0.829453540 0.778951940 0.699042870
0.121672910 0.365692850 0.672838090
0.181448240 0.646420600 0.631356580
0.652711930 0.513496890 0.761572900
0.413529890 0.645520050 0.786313790
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
0.615203350 0.226859120 0.559717730
0.080472850 0.014475240 0.618997250
0.768816380 0.857819880 0.695044380
0.148758450 0.269019560 0.674558590
0.121646300 0.612833290 0.661608480
0.751597830 0.532425170 0.762348970
0.502870570 0.613819330 0.798942670
0.411478830 0.648840340 0.742738860
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
0.30205356 0.08754978 0.60855892
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34382369 0.34689102 0.53663484
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33610284 0.58956978 0.61951585
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34511889 0.83760163 0.53954701
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81298903 0.12265853 0.61695898
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83677230 0.35319161 0.53593090
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82020752 0.65760696 0.65065945
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84011818 0.85680347 0.54456981
0.96543407 0.38686632 0.65074782
0.54029510 0.21526982 0.64914140
0.57460431 0.50817644 0.69806599
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30223656 0.18691022 0.55226199
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35867380 0.43583678 0.59539278
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19679779 0.40687778 0.51366433
0.26555304 0.07111707 0.35623112
0.15044965 0.07186527 0.63683415
0.01222659 0.14555803 0.33606318
0.89541476 0.23168796 0.65849438
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38369110 0.68853574 0.56608638
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37499437 0.94411089 0.59132681
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18611801 0.86222171 0.51949650
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92405693 0.53801306 0.67924624
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78439347 0.20076430 0.55605304
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92107185 0.42926455 0.58587698
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70444589 0.43608731 0.51439445
0.75702362 0.09836793 0.35976715
0.66753958 0.10081381 0.65147670
0.50647960 0.18682321 0.33786089
0.39224844 0.14715381 0.66217246
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83761276 0.71917522 0.58515766
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88552229 0.97916429 0.59388736
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69182029 0.90682890 0.51920685
0.77443933 0.62289303 0.35971680
0.67331692 0.58013756 0.64999589
0.51840493 0.68231364 0.33415625
0.43029007 0.58558654 0.67856815
0.55564612 0.34266423 0.69226832
0.54145358 0.26907370 0.58229855
0.82945354 0.77895194 0.69904287
0.12167291 0.36569285 0.67283809
0.18144824 0.64642060 0.63135658
0.65271193 0.51349689 0.76157290
0.41352989 0.64552005 0.78631379
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
0.61520335 0.22685912 0.55971773
0.08047285 0.01447524 0.61899725
0.76881638 0.85781988 0.69504438
0.14875845 0.26901956 0.67455859
0.12164630 0.61283329 0.66160848
0.75159783 0.53242517 0.76234897
0.50287057 0.61381933 0.79894267
0.41147883 0.64884034 0.74273886
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.94330655 0.85311307 14.25712364
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35032806 3.38021710 12.57210931
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.27509363 5.74495660 14.51381909
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36294890 8.16185832 12.64033470
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92202526 1.19522397 14.45391756
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15377706 3.44161207 12.55561763
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99236454 6.40793265 15.24344138
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18638038 8.34896719 12.75800725
9.40749852 3.76974922 15.24551169
5.26480835 2.09765801 15.20787699
5.59912827 4.95183385 16.35406663
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94508976 1.82131299 12.93821718
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.49503228 4.24693305 13.94867152
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91766064 3.96474729 12.03396355
2.58763380 0.69298749 8.34566869
1.46602953 0.70027819 14.91954668
0.11913981 1.41836402 7.87318064
8.72520795 2.25764162 15.42699562
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.73880886 6.70931258 13.26209056
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65406514 9.19971863 13.85341528
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81359345 8.40176425 12.17059776
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.00430642 5.24257142 15.91316355
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64338098 1.95631158 13.02703268
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97521885 4.18289114 13.72573841
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86434617 4.24937430 12.05106857
7.37668040 0.95852859 8.42850966
6.50471928 0.98236203 15.26258766
4.93529930 1.82046514 7.91529682
3.82219432 1.43391381 15.51316450
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.16196677 7.00787348 13.70888641
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62881256 9.54129017 13.91340303
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74131829 8.83643099 12.16381194
7.54638465 6.06966901 8.42733008
6.56101553 5.65304603 15.22789571
5.05150353 6.64868245 7.82850569
4.19288413 5.70614263 15.89727748
5.41439360 3.33902991 16.21824068
5.27609695 2.62194024 13.64190409
8.08246072 7.59035697 16.37695266
1.18561977 3.56342815 15.76303546
1.76808971 6.29892918 14.79121992
6.36023391 5.00367802 17.84188620
4.02956758 6.29015393 18.42150785
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
5.99473831 2.21058786 13.11288787
0.78415320 0.14105137 14.50166949
7.49159283 8.35887141 16.28327732
1.44954994 2.62141268 15.80334279
1.18536047 5.97164368 15.49995175
7.32380977 5.18812123 17.86006772
4.90013175 5.98125197 18.71737321
4.00958139 6.32250790 17.40064834
--------------------------------------------------------------------------------------------------------
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 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. 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) : 0.4237449E+04 (-0.2386642E+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 = 46040.09159154
-Hartree energ DENC = -76144.51220664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21521767
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02119954
eigenvalues EBANDS = -1931.42684568
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.44887283 eV
energy without entropy = 4237.42767329 energy(sigma->0) = 4237.44180632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4663975E+04 (-0.4567536E+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 = 46040.09159154
-Hartree energ DENC = -76144.51220664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21521767
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01476388
eigenvalues EBANDS = -6595.39538540
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.52610254 eV
energy without entropy = -426.54086643 energy(sigma->0) = -426.53102384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5159106E+03 (-0.5136498E+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 = 46040.09159154
-Hartree energ DENC = -76144.51220664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21521767
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01165266
eigenvalues EBANDS = -7111.30286254
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.43669090 eV
energy without entropy = -942.44834356 energy(sigma->0) = -942.44057512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1240702E+02 (-0.1235974E+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 = 46040.09159154
-Hartree energ DENC = -76144.51220664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21521767
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01164159
eigenvalues EBANDS = -7123.70987392
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.84371335 eV
energy without entropy = -954.85535495 energy(sigma->0) = -954.84759389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4093412E+00 (-0.4087712E+00)
number of electron 559.9999892 magnetization
augmentation part 51.8982921 magnetization
Broyden mixing:
rms(total) = 0.81272E+01 rms(broyden)= 0.81216E+01
rms(prec ) = 0.84389E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.09159154
-Hartree energ DENC = -76144.51220664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21521767
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01163953
eigenvalues EBANDS = -7124.11921305
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.25305455 eV
energy without entropy = -955.26469408 energy(sigma->0) = -955.25693439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081740E+03 (-0.4706726E+02)
number of electron 559.9999917 magnetization
augmentation part 42.2552593 magnetization
Broyden mixing:
rms(total) = 0.37627E+01 rms(broyden)= 0.37604E+01
rms(prec ) = 0.37954E+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 = 46040.09159154
-Hartree energ DENC = -77447.38976892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.13388922
PAW double counting = 45918.39184307 -45521.77325351
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5773.26210370
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07903546 eV
energy without entropy = -847.09063131 energy(sigma->0) = -847.08290074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4619326E+00 (-0.1442750E+01)
number of electron 559.9999919 magnetization
augmentation part 41.5746838 magnetization
Broyden mixing:
rms(total) = 0.14601E+01 rms(broyden)= 0.14599E+01
rms(prec ) = 0.14881E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
1.2782 1.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.09159154
-Hartree energ DENC = -77654.31410476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.26962048
PAW double counting = 65592.13515869 -65195.19767799
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5577.33045767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61710283 eV
energy without entropy = -846.62869872 energy(sigma->0) = -846.62096813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3297239E+00 (-0.9692127E-01)
number of electron 559.9999918 magnetization
augmentation part 41.7860596 magnetization
Broyden mixing:
rms(total) = 0.59436E+00 rms(broyden)= 0.59434E+00
rms(prec ) = 0.61155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5554
1.0853 1.0853 2.4954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.09159154
-Hartree energ DENC = -77749.98212994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.21094409
PAW double counting = 75607.21740709 -75210.34526705
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5485.20869159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28737897 eV
energy without entropy = -846.29897486 energy(sigma->0) = -846.29124427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4346090E-01 (-0.4093987E-01)
number of electron 559.9999918 magnetization
augmentation part 41.7115641 magnetization
Broyden mixing:
rms(total) = 0.85781E-01 rms(broyden)= 0.85734E-01
rms(prec ) = 0.96318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4965
2.5225 1.0357 1.0357 1.3921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.09159154
-Hartree energ DENC = -77872.52185299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07629985
PAW double counting = 83443.13862943 -83046.84024165
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5367.91711114
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24391807 eV
energy without entropy = -846.25551397 energy(sigma->0) = -846.24778337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6142584E-02 (-0.7458882E-02)
number of electron 559.9999919 magnetization
augmentation part 41.6685531 magnetization
Broyden mixing:
rms(total) = 0.60909E-01 rms(broyden)= 0.60880E-01
rms(prec ) = 0.68945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3726
2.5546 1.6182 1.0209 1.0209 0.6485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.09159154
-Hartree energ DENC = -77895.67605480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64515170
PAW double counting = 83046.02272186 -82649.68883181
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5345.37340603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25006065 eV
energy without entropy = -846.26165655 energy(sigma->0) = -846.25392595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.5865271E-03 (-0.6487633E-03)
number of electron 559.9999919 magnetization
augmentation part 41.6818564 magnetization
Broyden mixing:
rms(total) = 0.35385E-01 rms(broyden)= 0.35382E-01
rms(prec ) = 0.44041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.5120 2.1945 1.0340 1.0340 1.0145 1.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.09159154
-Hartree energ DENC = -77905.77597785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74250048
PAW double counting = 82842.76205039 -82446.34972541
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5335.44868017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24947412 eV
energy without entropy = -846.26107003 energy(sigma->0) = -846.25333942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.5713148E-03 (-0.7201641E-03)
number of electron 559.9999919 magnetization
augmentation part 41.6819438 magnetization
Broyden mixing:
rms(total) = 0.12070E-01 rms(broyden)= 0.12058E-01
rms(prec ) = 0.21253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4932
2.9186 2.5227 1.1388 1.1388 0.9040 0.9148 0.9148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.09159154
-Hartree energ DENC = -77922.79655229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88865613
PAW double counting = 82508.63176083 -82112.15225039
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5318.64201815
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25004544 eV
energy without entropy = -846.26164134 energy(sigma->0) = -846.25391074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.2985466E-02 (-0.4451971E-03)
number of electron 559.9999918 magnetization
augmentation part 41.6870752 magnetization
Broyden mixing:
rms(total) = 0.13805E-01 rms(broyden)= 0.13799E-01
rms(prec ) = 0.18008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
3.1196 2.5441 1.1272 1.1272 1.1427 1.1427 0.8947 0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.09159154
-Hartree energ DENC = -77935.44557482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95955184
PAW double counting = 82395.73336987 -81999.20248095
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5306.11825528
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25303090 eV
energy without entropy = -846.26462681 energy(sigma->0) = -846.25689621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3983326E-02 (-0.3161445E-03)
number of electron 559.9999918 magnetization
augmentation part 41.6871276 magnetization
Broyden mixing:
rms(total) = 0.99050E-02 rms(broyden)= 0.98962E-02
rms(prec ) = 0.12747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
3.4078 2.4704 2.0407 1.1454 1.1454 1.0341 0.9245 1.0050 1.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.09159154
-Hartree energ DENC = -77942.93828509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98516282
PAW double counting = 82439.16767056 -82042.63338645
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5298.65853450
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25701423 eV
energy without entropy = -846.26861013 energy(sigma->0) = -846.26087953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4607846E-02 (-0.1228679E-03)
number of electron 559.9999918 magnetization
augmentation part 41.6845080 magnetization
Broyden mixing:
rms(total) = 0.37241E-02 rms(broyden)= 0.37179E-02
rms(prec ) = 0.56990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6946
4.6945 2.7351 2.4966 1.0884 1.0884 1.0683 1.0683 0.9147 0.9147 0.8773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.09159154
-Hartree energ DENC = -77951.18166731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02236020
PAW double counting = 82536.16651616 -82139.64166797
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5290.44752158
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26162208 eV
energy without entropy = -846.27321798 energy(sigma->0) = -846.26548738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2459593E-02 (-0.4351311E-04)
number of electron 559.9999918 magnetization
augmentation part 41.6834739 magnetization
Broyden mixing:
rms(total) = 0.38764E-02 rms(broyden)= 0.38751E-02
rms(prec ) = 0.45663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7170
5.2996 2.8266 2.4762 1.0411 1.0411 1.2222 1.0213 1.0213 1.1209 0.9082
0.9082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.09159154
-Hartree energ DENC = -77955.81025307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02758375
PAW double counting = 82559.36844051 -82162.84713058
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5285.82308071
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26408167 eV
energy without entropy = -846.27567757 energy(sigma->0) = -846.26794697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1082616E-02 (-0.2782102E-04)
number of electron 559.9999918 magnetization
augmentation part 41.6834594 magnetization
Broyden mixing:
rms(total) = 0.28113E-02 rms(broyden)= 0.28090E-02
rms(prec ) = 0.32634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6940
5.5992 2.8090 2.4645 1.0122 1.0122 1.1825 1.1825 1.3036 1.0450 1.0450
0.8360 0.8360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.09159154
-Hartree energ DENC = -77957.08042012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02273089
PAW double counting = 82544.65291893 -82148.13268086
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5284.54807156
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26516429 eV
energy without entropy = -846.27676019 energy(sigma->0) = -846.26902959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.6494329E-03 (-0.3567056E-05)
number of electron 559.9999918 magnetization
augmentation part 41.6838396 magnetization
Broyden mixing:
rms(total) = 0.14746E-02 rms(broyden)= 0.14743E-02
rms(prec ) = 0.18622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8441
6.7189 3.1163 2.4927 2.4927 0.9613 0.9613 1.1778 1.1778 1.0325 1.0325
0.8835 0.9628 0.9628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.09159154
-Hartree energ DENC = -77957.72966948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01953168
PAW double counting = 82533.41373814 -82136.89374788
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.89602462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26581372 eV
energy without entropy = -846.27740962 energy(sigma->0) = -846.26967902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.6182819E-03 (-0.4017580E-05)
number of electron 559.9999918 magnetization
augmentation part 41.6840744 magnetization
Broyden mixing:
rms(total) = 0.72878E-03 rms(broyden)= 0.72803E-03
rms(prec ) = 0.89271E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8451
7.1149 3.3634 2.5678 2.4924 0.9799 0.9799 1.1800 1.1800 1.0927 1.0927
1.0230 1.0230 0.8707 0.8707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.09159154
-Hartree energ DENC = -77958.50623298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01696231
PAW double counting = 82525.91948612 -82129.40057825
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5283.11642763
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26643200 eV
energy without entropy = -846.27802791 energy(sigma->0) = -846.27029730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2778
total energy-change (2. order) :-0.1099064E-03 (-0.3502884E-05)
number of electron 559.9999918 magnetization
augmentation part 41.6839304 magnetization
Broyden mixing:
rms(total) = 0.70420E-03 rms(broyden)= 0.70298E-03
rms(prec ) = 0.78722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8049
7.3521 3.5123 2.7809 2.4818 1.2237 1.2237 0.9752 0.9752 1.1615 1.0984
0.9390 0.9390 0.8994 0.8994 0.6119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.09159154
-Hartree energ DENC = -77958.66772569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01879279
PAW double counting = 82527.45804972 -82130.93897754
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5282.95703962
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26654191 eV
energy without entropy = -846.27813781 energy(sigma->0) = -846.27040721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4600939E-04 (-0.3225436E-06)
number of electron 559.9999918 magnetization
augmentation part 41.6840221 magnetization
Broyden mixing:
rms(total) = 0.60411E-03 rms(broyden)= 0.60407E-03
rms(prec ) = 0.65417E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8156
7.4194 3.7210 2.7914 2.4532 1.6842 0.9696 0.9696 1.1967 1.1967 0.9757
0.9757 1.0545 1.0545 0.8687 0.8595 0.8595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.09159154
-Hartree energ DENC = -77958.72251917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01904713
PAW double counting = 82526.62223294 -82130.10213455
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5282.90357269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26658792 eV
energy without entropy = -846.27818382 energy(sigma->0) = -846.27045322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2588148E-04 (-0.2598238E-06)
number of electron 559.9999918 magnetization
augmentation part 41.6840532 magnetization
Broyden mixing:
rms(total) = 0.25726E-03 rms(broyden)= 0.25711E-03
rms(prec ) = 0.29235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8869
7.7689 4.6027 2.9248 2.5007 2.2216 0.9769 0.9769 1.1661 1.1661 1.0426
1.0426 1.0741 1.0348 0.8518 0.8518 0.9378 0.9378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.09159154
-Hartree energ DENC = -77958.76372742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01951649
PAW double counting = 82529.02024063 -82132.49945735
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5282.86354457
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26661380 eV
energy without entropy = -846.27820970 energy(sigma->0) = -846.27047910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1037237E-04 (-0.1613485E-06)
number of electron 559.9999918 magnetization
augmentation part 41.6840069 magnetization
Broyden mixing:
rms(total) = 0.13258E-03 rms(broyden)= 0.13240E-03
rms(prec ) = 0.15152E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8615
7.6997 4.7339 2.8560 2.5054 2.3917 0.9836 0.9836 1.0946 1.0946 1.2690
1.2241 1.2241 0.9813 0.9813 0.9860 0.8585 0.8199 0.8199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.09159154
-Hartree energ DENC = -77958.81943172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02034580
PAW double counting = 82529.65098229 -82133.12990854
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5282.80897044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26662417 eV
energy without entropy = -846.27822008 energy(sigma->0) = -846.27048947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2216533E-05 (-0.5738183E-07)
number of electron 559.9999918 magnetization
augmentation part 41.6840069 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.09159154
-Hartree energ DENC = -77958.84048744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02060240
PAW double counting = 82529.90646407 -82133.38557396
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5282.78798989
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26662639 eV
energy without entropy = -846.27822229 energy(sigma->0) = -846.27049169
--------------------------------------------------------------------------------------------------------
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 -90.3270 2 -90.3103 3 -90.2103 4 -89.9594 5 -90.1005
6 -90.2292 7 -90.4191 8 -90.2038 9 -90.2540 10 -90.3027
11 -89.9330 12 -90.4678 13 -90.2171 14 -90.3655 15 -90.4636
16 -90.2925 17 -91.2246 18 -89.9726 19 -90.3987 20 -90.2008
21 -90.4902 22 -90.2531 23 -90.1850 24 -90.6972 25 -89.9529
26 -90.5877 27 -90.1953 28 -91.2389 29 -90.8345 30 -90.6004
31 -90.7927 32 -75.4468 33 -76.3428 34 -76.1611 35 -76.0393
36 -76.4588 37 -76.1412 38 -76.1536 39 -75.9245 40 -76.0674
41 -76.2502 42 -76.0769 43 -75.7675 44 -76.2086 45 -76.3450
46 -76.2115 47 -76.7986 48 -75.4743 49 -76.0122 50 -76.1135
51 -76.1528 52 -76.4291 53 -76.2279 54 -76.1689 55 -76.2171
56 -76.0560 57 -76.3256 58 -76.0574 59 -76.3749 60 -76.1369
61 -76.0891 62 -76.6154 63 -75.4756 64 -76.5151 65 -76.1431
66 -76.9714 67 -76.5099 68 -76.4367 69 -76.1279 70 -76.6318
71 -76.0787 72 -76.3898 73 -76.0628 74 -76.5602 75 -76.2835
76 -76.8032 77 -76.2989 78 -76.3674 79 -75.4991 80 -76.1206
81 -76.0992 82 -76.5906 83 -76.4946 84 -76.2532 85 -76.1708
86 -76.9770 87 -76.0554 88 -76.5798 89 -76.0458 90 -76.5141
91 -76.1921 92 -76.2797 93 -76.2003 94 -76.5213 95 -76.5076
96 -76.5217 97 -76.3715 98 -76.3753 99 -76.0534 100 -76.3132
101 -74.5263 102 -38.9339 103 -40.6672 104 -38.9700 105 -40.6248
106 -38.9465 107 -40.7127 108 -38.9743 109 -40.6957 110 -40.4841
111 -40.3731 112 -40.6013 113 -40.2477 114 -40.1224 115 -40.4511
116 -38.7254 117 -38.2713
E-fermi : -1.1621 XC(G=0): -6.1385 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.8783 2.00000
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260 -3.0873 2.00000
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262 -3.0435 2.00000
263 -3.0177 2.00000
264 -3.0093 2.00000
265 -2.9908 2.00000
266 -2.9782 2.00000
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268 -2.8817 2.00000
269 -2.8531 2.00000
270 -2.8204 2.00000
271 -2.7679 2.00000
272 -2.7402 2.00000
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274 -2.6714 2.00000
275 -2.5672 2.00000
276 -2.5151 2.00000
277 -2.5092 2.00000
278 -2.4906 2.00000
279 -2.4322 2.00000
280 -1.3305 2.00008
281 2.4946 -0.00000
282 3.1246 -0.00000
283 3.6072 -0.00000
284 3.9201 -0.00000
285 4.3333 0.00000
286 4.4594 0.00000
287 4.4929 0.00000
288 4.5304 0.00000
289 4.5821 0.00000
290 4.7889 0.00000
291 4.8464 0.00000
292 4.9343 0.00000
293 5.1543 0.00000
294 5.1824 0.00000
295 5.2263 0.00000
296 5.2863 0.00000
297 5.3370 0.00000
298 5.3844 0.00000
299 5.4388 0.00000
300 5.5078 0.00000
301 5.6025 0.00000
302 5.6472 0.00000
303 5.7057 0.00000
304 5.7263 0.00000
305 5.8054 0.00000
306 5.8712 0.00000
307 5.9362 0.00000
308 6.0187 0.00000
309 6.0448 0.00000
310 6.0973 0.00000
311 6.1996 0.00000
312 6.2141 0.00000
313 6.2267 0.00000
314 6.2366 0.00000
315 6.3155 0.00000
316 6.3346 0.00000
317 6.3618 0.00000
318 6.4021 0.00000
319 6.4200 0.00000
320 6.4353 0.00000
321 6.5298 0.00000
322 6.5473 0.00000
323 6.5961 0.00000
324 6.6103 0.00000
325 6.6136 0.00000
326 6.6481 0.00000
327 6.6544 0.00000
328 6.7543 0.00000
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330 6.7836 0.00000
331 6.8024 0.00000
332 6.8204 0.00000
333 6.8744 0.00000
334 6.8856 0.00000
335 6.8943 0.00000
336 6.9315 0.00000
337 6.9559 0.00000
338 6.9993 0.00000
339 7.0249 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9644 2.00000
3 -21.8102 2.00000
4 -21.7446 2.00000
5 -21.7128 2.00000
6 -21.6180 2.00000
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339 7.0496 0.00000
--------------------------------------------------------------------------------------------------------
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
19.212 26.810 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.810 37.417 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.284 -0.000 0.000 7.989 -0.000 0.000
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-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.989
-0.004 -0.005 7.989 -0.000 0.000 14.909 -0.001 0.000
-0.001 -0.001 -0.000 7.989 -0.000 -0.001 14.909 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.909
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.198 0.017 0.076 -0.081 -0.008 -0.034
-7.077 3.881 -0.117 -0.012 -0.042 0.047 0.005 0.019
0.198 -0.117 5.979 0.060 -0.120 -1.969 -0.016 0.046
0.017 -0.012 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
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-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 57611.40040 57516.75138-69088.24870 -47.40431 391.81244 -146.12041
Hartree 67541.28383 67214.73721-56797.10013 11.51855 439.64048 -96.15653
E(xc) -2611.03439 -2609.69880 -2611.01404 0.68748 -0.12216 -0.48144
Local ************************117979.50276 49.80172 -851.96056 208.37229
n-local -800.39671 -794.43554 -781.80285 -10.40815 -5.51578 1.60725
augment 335.27425 332.14898 329.94649 0.34117 1.91106 1.94397
Kinetic 10529.65735 10480.25188 10442.67462 4.07146 29.11493 27.37162
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.5683845 -22.3840349 -42.4446564 8.6079141 4.8804033 -3.4632476
in kB -11.9332404 -16.1219139 -30.5704088 6.1997781 3.5150696 -2.4943752
external PRESSURE = -19.5418543 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
-----------------------------------------------------------------------------------------------
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-.613E+02 0.178E+02 -.927E+03 0.393E+02 -.271E+02 0.955E+03 0.217E+02 0.981E+01 -.281E+02 -.138E-03 0.601E-04 0.941E-03
0.139E+03 -.114E+03 -.765E+03 -.175E+03 0.125E+03 0.788E+03 0.346E+02 -.110E+02 -.237E+02 -.613E-03 0.213E-03 0.101E-02
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.533E+00 -.114E-04 -.505E-04 -.278E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.145E-04 -.145E-04 -.123E-03
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 -.296E-06 -.167E-04 -.184E-05
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.122E-04 0.523E-04 -.146E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.338E-05 -.491E-04 -.104E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.316E-04 -.245E-04 -.908E-04
-.169E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.227E-04 -.339E-04 0.169E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.234E-04 0.601E-04 -.106E-03
-.325E+02 0.404E+02 -.278E+02 0.381E+02 -.436E+02 0.233E+02 -.565E+01 0.318E+01 0.440E+01 0.366E-04 -.442E-04 0.425E-05
0.458E+02 0.552E+02 -.962E+02 -.516E+02 -.599E+02 0.928E+02 0.583E+01 0.469E+01 0.331E+01 0.209E-04 -.263E-04 0.668E-04
0.466E+02 -.761E+02 -.145E+03 -.514E+02 0.826E+02 0.145E+03 0.491E+01 -.659E+01 0.530E+00 -.323E-04 -.595E-04 0.107E-03
-.239E+02 0.751E+02 -.162E+03 0.263E+02 -.829E+02 0.163E+03 -.238E+01 0.779E+01 -.456E+00 0.158E-04 0.499E-04 0.190E-03
0.378E+02 -.305E+01 -.193E+03 -.426E+02 0.379E+00 0.199E+03 0.508E+01 0.261E+01 -.595E+01 0.161E-04 0.340E-04 0.181E-03
-.907E+02 -.139E+02 -.153E+03 0.981E+02 0.154E+02 0.153E+03 -.789E+01 -.144E+01 -.442E+00 0.452E-04 0.337E-04 0.118E-03
-.553E+02 0.729E+01 -.151E+03 0.629E+02 -.992E+01 0.154E+03 -.742E+01 0.266E+01 -.286E+01 -.107E-03 0.308E-04 0.109E-03
0.258E+02 -.360E+02 -.849E+02 -.263E+02 0.364E+02 0.802E+02 0.568E+00 -.400E+00 0.671E+01 -.715E-04 0.527E-04 0.217E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.476E+02 0.935E+02 -.345E-12 -.711E-13 -.108E-11 0.140E+03 0.477E+02 -.934E+02 -.654E-03 0.518E-03 0.210E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.018452 0.088210 0.058184
3.62532 1.19678 7.19420 -0.071709 -0.051722 -0.081098
2.94331 0.85311 14.25712 -0.061752 -0.039192 -0.064951
0.96230 3.86229 3.50492 -0.005742 -0.035318 -0.030359
0.89405 3.71081 10.83523 -0.066608 0.495470 -0.563836
3.40850 3.60253 5.35461 -0.014718 0.017868 -0.088703
3.35033 3.38022 12.57211 0.044046 -0.030535 -0.114416
1.23929 6.13935 8.94711 -0.099820 -0.207736 0.201747
3.68274 6.07182 7.18273 -0.022516 -0.000770 0.028344
3.27509 5.74496 14.51382 -0.142647 -0.003490 -0.291859
1.08982 8.71998 3.43246 -0.000853 -0.011014 -0.047410
0.84398 8.52481 10.85858 0.450941 -0.215208 -0.021351
3.48793 8.48349 5.35145 -0.013290 -0.031388 -0.095356
3.36295 8.16186 12.64033 0.058420 -0.054018 -0.067305
6.07189 1.67656 9.05853 0.017221 -0.042958 -0.211621
8.45604 0.95268 7.21879 0.069823 -0.030943 -0.115227
7.92203 1.19522 14.45392 0.020928 0.012893 0.020003
5.79779 3.58460 3.47826 0.035998 -0.019436 -0.023366
5.83046 4.12716 10.79817 -0.290343 0.843658 -0.225968
8.23616 3.37556 5.37470 0.017550 0.058497 -0.093976
8.15378 3.44161 12.55562 0.045300 0.077193 -0.031093
6.14379 6.60354 9.02142 -0.063457 -0.081248 0.108341
8.51838 5.88055 7.14556 0.053230 0.020390 0.016324
7.99236 6.40793 15.24344 0.011661 0.048124 0.013068
5.86898 8.46188 3.45629 0.038024 -0.001029 -0.006614
5.73321 9.00119 10.85066 0.334114 -0.658174 0.569973
8.33456 8.27454 5.30321 0.004045 0.004964 -0.119083
8.18638 8.34897 12.75801 0.020555 0.035832 0.026244
9.40750 3.76975 15.24551 0.052267 0.083041 -0.050309
5.26481 2.09766 15.20788 0.059972 0.031053 0.020312
5.59913 4.95183 16.35407 0.692031 -0.275669 -0.294202
0.68013 0.15666 2.41968 -0.009985 -0.017659 0.020811
0.77674 0.28839 10.27115 -0.110854 -0.020489 -0.012486
2.92021 2.35439 6.28671 0.004847 0.005008 0.039057
2.94509 1.82131 12.93822 -0.059308 -0.054202 -0.069833
1.48725 2.62644 2.51923 0.005859 0.039764 0.012505
1.50449 2.70336 9.72062 -0.028380 -0.156683 -0.067648
4.05737 4.77897 6.27447 0.023381 -0.071060 -0.005128
3.49503 4.24693 13.94867 -0.056714 0.037423 -0.032279
4.51547 3.01862 4.31122 0.028803 -0.022165 0.014307
4.35234 3.66185 11.25916 -0.519847 -0.654519 1.268724
2.15280 4.25210 4.55288 -0.037026 0.019939 0.022139
1.91766 3.96475 12.03396 0.025116 0.008563 0.017323
2.58763 0.69299 8.34567 0.018442 -0.004824 -0.010621
1.46603 0.70028 14.91955 -0.124840 -0.006634 0.021045
0.11914 1.41836 7.87318 -0.029711 0.024699 -0.015789
8.72521 2.25764 15.42700 0.001219 -0.034735 0.036739
0.47749 5.07869 2.56876 -0.005255 -0.016370 0.026046
0.67346 5.14452 10.10211 -0.266813 0.151294 -0.440735
2.98699 7.24018 6.28258 -0.014312 0.046324 -0.004141
3.73881 6.70931 13.26209 0.105433 -0.000808 0.057212
1.59822 7.43957 2.49717 0.003104 0.000682 0.022226
1.38621 7.59228 9.65365 -0.046258 0.126302 0.022045
4.09230 9.67716 6.28416 0.019788 -0.025061 0.026555
3.65407 9.19972 13.85342 0.027720 0.006453 -0.001356
4.62673 7.89546 4.34654 0.011127 0.003072 0.034092
4.26854 8.48829 11.32903 0.128519 -0.077556 0.011787
2.25809 9.11915 4.50065 -0.016100 0.025549 0.034170
1.81359 8.40176 12.17060 0.036340 -0.108543 0.012365
2.68258 5.63446 8.39551 0.057185 0.020873 -0.062263
0.26254 6.26723 7.65904 -0.008258 0.061280 -0.071705
9.00431 5.24257 15.91316 0.107835 0.069923 0.071133
5.41966 9.63397 2.44706 0.011318 -0.016166 0.014617
5.59094 0.79048 10.34187 0.078512 -0.057251 0.248160
7.94797 1.90773 6.00750 -0.025329 0.021724 0.044250
7.64338 1.95631 13.02703 -0.007225 0.016267 0.002031
6.32127 2.31611 2.53522 -0.017189 0.024070 0.011220
6.40232 3.17232 9.60885 0.081990 -0.057546 0.189513
8.54868 4.34355 6.64167 -0.011997 -0.086515 -0.029864
8.97522 4.18289 13.72574 0.050638 -0.035393 0.003904
9.48451 3.21744 4.35364 0.049505 -0.033696 0.004149
9.20524 3.18990 11.41077 1.094583 -0.326651 -1.727156
6.96219 3.95791 4.55639 -0.039241 0.012492 0.018200
6.86435 4.24937 12.05107 0.022703 -0.000759 0.002207
7.37668 0.95853 8.42851 -0.088343 0.025326 0.083702
6.50472 0.98236 15.26259 -0.080406 -0.086468 -0.055493
4.93530 1.82047 7.91530 0.074805 0.015309 0.088816
3.82219 1.43391 15.51316 -0.008359 -0.028403 -0.046866
5.38295 4.77343 2.47535 -0.005582 -0.004181 -0.004679
5.71103 5.65066 10.26152 -0.193774 0.065576 -0.337649
8.03299 6.78748 5.88898 -0.031765 0.037793 0.006692
8.16197 7.00787 13.70889 0.208078 0.038157 0.020356
6.36138 7.17899 2.51733 0.011382 0.019503 0.015334
6.30128 8.10329 9.62575 -0.001147 0.123316 -0.048359
8.65088 9.21306 6.59520 0.011516 -0.022974 0.024231
8.62881 9.54129 13.91340 0.011871 -0.020654 -0.007153
9.58184 8.14126 4.28272 0.058977 -0.027411 0.019806
9.10970 8.08260 11.38462 -0.694215 0.434924 1.658232
7.06457 8.87128 4.48811 -0.053295 0.040641 0.002400
6.74132 8.83643 12.16381 -0.027554 0.025318 -0.025542
7.54638 6.06967 8.42733 -0.022929 -0.007595 -0.001019
6.56102 5.65305 15.22790 -0.117178 -0.370314 -0.126740
5.05150 6.64868 7.82851 0.008569 0.021543 -0.041919
4.19288 5.70614 15.89728 -0.164408 0.145668 0.143773
5.41439 3.33903 16.21824 0.272469 -0.000466 -0.116881
5.27610 2.62194 13.64190 0.020292 -0.169932 -0.005212
8.08246 7.59036 16.37695 0.006769 -0.011160 -0.096115
1.18562 3.56343 15.76304 0.006281 0.009423 -0.029037
1.76809 6.29893 14.79122 0.075836 0.067377 0.203940
6.36023 5.00368 17.84189 -0.306165 0.469585 -0.350764
4.02957 6.29015 18.42151 -0.784063 0.414404 -0.774238
0.98784 1.10046 2.51593 0.003386 -0.015537 -0.014627
1.92887 2.91052 1.70251 0.007579 -0.015719 -0.006657
0.91756 5.97300 2.56970 0.010227 0.009502 -0.012344
2.02938 7.68826 1.66312 0.000614 -0.016273 0.003482
5.75480 0.82636 2.53414 0.003797 -0.013903 -0.029312
6.69750 2.58163 1.68004 0.000331 -0.011714 0.000204
5.75744 5.69562 2.54052 0.013670 0.016645 -0.012449
6.75099 7.43171 1.66419 0.004544 -0.020240 0.002895
5.99474 2.21059 13.11289 0.003944 -0.021643 -0.092766
0.78415 0.14105 14.50167 -0.060353 -0.034994 -0.016107
7.49159 8.35887 16.28328 0.072059 -0.079692 0.013194
1.44955 2.62141 15.80334 0.030480 -0.031947 0.007983
1.18536 5.97164 15.49995 0.232080 -0.066325 0.143122
7.32381 5.18812 17.86007 -0.436170 0.118444 -0.153997
4.90013 5.98125 18.71737 0.199123 0.030160 -0.180117
4.00958 6.32251 17.40065 -0.023423 0.085168 1.965921
-----------------------------------------------------------------------------------
total drift: 0.033972 0.102383 0.076347
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2666263863 eV
energy without entropy= -846.2782222920 energy(sigma->0) = -846.27049169
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.633 0.993 0.510 2.136
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 0.605 0.928 0.474 2.007
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.961 0.489 2.070
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.621 0.980 0.511 2.112
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 2.051
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.949 0.473 2.041
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.440 1.941
29 0.624 0.959 0.477 2.060
30 0.629 0.984 0.501 2.115
31 0.616 0.942 0.468 2.026
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 3.005 0.006 4.247
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.974 0.010 4.223
46 1.230 3.004 0.005 4.240
47 1.236 2.963 0.006 4.205
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 2.991 0.007 4.239
56 1.235 2.991 0.006 4.231
57 1.232 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.950 0.006 4.196
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 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
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 1.245 2.973 0.008 4.226
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 2.974 0.005 4.208
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 2.949 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.990 0.006 4.237
93 1.231 3.007 0.005 4.242
94 1.234 2.980 0.005 4.220
95 1.233 3.001 0.005 4.239
96 1.246 2.982 0.011 4.239
97 1.243 2.952 0.011 4.206
98 1.246 2.958 0.011 4.215
99 1.240 2.967 0.010 4.217
100 1.241 2.947 0.010 4.198
101 1.246 2.932 0.014 4.191
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 0.154
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 0.148 0.006 0.000 0.154
116 0.156 0.006 0.000 0.162
117 0.141 0.005 0.000 0.146
--------------------------------------------------
tot 108.10 239.33 16.12 363.55
total amount of memory used by VASP MPI-rank0 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. 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): 1094.607
User time (sec): 924.653
System time (sec): 169.954
Elapsed time (sec): 1094.968
Maximum memory used (kb): 946348.
Average memory used (kb): N/A
Minor page faults: 309522
Major page faults: 0
Voluntary context switches: 22895