iterations/neb0_image04_iter52_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 13:34:27
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 0.336 0.589 0.619- 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 0.346 0.837 0.539- 51 1.62 57 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 0.820 0.658 0.651- 92 1.62 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 0.574 0.508 0.697- 95 1.63 92 1.64 94 1.67 100 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 0.301 0.186 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 1.62 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 1.67
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 0.149 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 0.386 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- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.860 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 0.675 0.577 0.649- 24 1.62 31 1.64
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.587 0.678- 10 1.66 31 1.67
95 0.559 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 0.633- 114 0.97 10 1.63
100 0.648 0.522 0.761- 115 0.98 31 1.67
101 0.412 0.639 0.788- 116 0.95 117 0.99
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.226 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 0.125 0.612 0.663- 99 0.97
115 0.747 0.535 0.761- 100 0.98
116 0.503 0.619 0.799- 101 0.95
117 0.409 0.651 0.746- 101 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.126375450 0.128919810 0.385945400
0.372044600 0.122818360 0.307081140
0.301082450 0.087094650 0.608338850
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343933160 0.346090180 0.536192040
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335508020 0.589303740 0.618821440
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345816410 0.837255410 0.539463690
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812889750 0.123201050 0.617113630
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836976190 0.353758020 0.535903800
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820473160 0.657544410 0.650588350
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840212950 0.857427520 0.544632080
0.965822700 0.387356560 0.650678170
0.540001750 0.214950600 0.648837500
0.574428880 0.507989100 0.696638550
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.301357990 0.186349090 0.551902120
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.358011760 0.435282780 0.594783290
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196870890 0.406995820 0.513577580
0.265553040 0.071117070 0.356231120
0.149310770 0.071785800 0.636795530
0.012226590 0.145558030 0.336063180
0.895497640 0.231816150 0.658744960
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385875970 0.689083580 0.566110270
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375257730 0.944135520 0.591188300
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186481570 0.860271540 0.519434650
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924782430 0.538415000 0.679589960
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784389090 0.201329780 0.556116890
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.921875760 0.429079460 0.585802850
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704523240 0.436266140 0.514339090
0.757023620 0.098367930 0.359767150
0.667129570 0.100733850 0.651388630
0.506479600 0.186823210 0.337860890
0.391721920 0.147016700 0.661905510
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.840188460 0.719634360 0.585242870
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.885011830 0.979248200 0.594056230
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691689460 0.906983120 0.519151660
0.774439330 0.622893030 0.359716800
0.674631850 0.577421250 0.648643970
0.518404930 0.682313640 0.334156250
0.429236000 0.586535200 0.678198470
0.558569080 0.341887510 0.691838840
0.541127590 0.267545270 0.581864170
0.830051930 0.778801880 0.698863340
0.121874750 0.365661490 0.672701400
0.182465740 0.648394060 0.632566110
0.647788710 0.521630800 0.760742750
0.411784530 0.638902700 0.787695990
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
0.615311570 0.226135770 0.559229600
0.079590090 0.014003270 0.618907970
0.769372850 0.857543560 0.695103460
0.149009210 0.269030010 0.674549870
0.125051810 0.611504730 0.662964760
0.747275580 0.535157630 0.760982020
0.503096240 0.618975220 0.799353670
0.409165990 0.651132560 0.745640160
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
0.30108245 0.08709465 0.60833885
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34393316 0.34609018 0.53619204
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33550802 0.58930374 0.61882144
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34581641 0.83725541 0.53946369
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81288975 0.12320105 0.61711363
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83697619 0.35375802 0.53590380
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82047316 0.65754441 0.65058835
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84021295 0.85742752 0.54463208
0.96582270 0.38735656 0.65067817
0.54000175 0.21495060 0.64883750
0.57442888 0.50798910 0.69663855
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30135799 0.18634909 0.55190212
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35801176 0.43528278 0.59478329
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19687089 0.40699582 0.51357758
0.26555304 0.07111707 0.35623112
0.14931077 0.07178580 0.63679553
0.01222659 0.14555803 0.33606318
0.89549764 0.23181615 0.65874496
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38587597 0.68908358 0.56611027
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37525773 0.94413552 0.59118830
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18648157 0.86027154 0.51943465
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92478243 0.53841500 0.67958996
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78438909 0.20132978 0.55611689
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92187576 0.42907946 0.58580285
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70452324 0.43626614 0.51433909
0.75702362 0.09836793 0.35976715
0.66712957 0.10073385 0.65138863
0.50647960 0.18682321 0.33786089
0.39172192 0.14701670 0.66190551
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84018846 0.71963436 0.58524287
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88501183 0.97924820 0.59405623
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69168946 0.90698312 0.51915166
0.77443933 0.62289303 0.35971680
0.67463185 0.57742125 0.64864397
0.51840493 0.68231364 0.33415625
0.42923600 0.58653520 0.67819847
0.55856908 0.34188751 0.69183884
0.54112759 0.26754527 0.58186417
0.83005193 0.77880188 0.69886334
0.12187475 0.36566149 0.67270140
0.18246574 0.64839406 0.63256611
0.64778871 0.52163080 0.76074275
0.41178453 0.63890270 0.78769599
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
0.61531157 0.22613577 0.55922960
0.07959009 0.01400327 0.61890797
0.76937285 0.85754356 0.69510346
0.14900921 0.26903001 0.67454987
0.12505181 0.61150473 0.66296476
0.74727558 0.53515763 0.76098202
0.50309624 0.61897522 0.79935367
0.40916599 0.65113256 0.74564016
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.93384374 0.84867814 14.25196791
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35139477 3.37241346 12.56173553
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.26929751 5.74236422 14.49755067
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36974576 8.15848464 12.63838270
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92105785 1.20051046 14.45754065
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15576383 3.44713135 12.55498274
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99495302 6.40732315 15.24177568
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18730385 8.35504813 12.75946609
9.41128545 3.77452627 15.24387995
5.26194985 2.09454743 15.20075732
5.59741882 4.95000835 16.32062503
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.93652869 1.81584516 12.92978626
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48858115 4.24153470 13.93439259
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91837295 3.96589751 12.03193120
2.58763380 0.69298749 8.34566869
1.45493192 0.69950381 14.91864190
0.11913981 1.41836402 7.87318064
8.72601556 2.25889075 15.43286612
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.76009893 6.71465091 13.26265025
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65663140 9.19995863 13.85017031
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81713609 8.38276117 12.16914876
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01137593 5.24648805 15.92121611
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64333830 1.96182180 13.02852854
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.98305241 4.18108756 13.72400171
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86509990 4.25111687 12.04977161
7.37668040 0.95852859 8.42850966
6.50072401 0.98158287 15.26052438
4.93529930 1.82046514 7.91529682
3.81706374 1.43257777 15.50691048
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.18706521 7.01234749 13.71088268
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62383848 9.54210782 13.91735926
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74004344 8.83793376 12.16251896
7.54638465 6.06966901 8.42733008
6.57382863 5.62657743 15.19622336
5.05150353 6.64868245 7.82850569
4.18261294 5.71538668 15.88861673
5.44287586 3.33146130 16.20817896
5.27292040 2.60704673 13.63172758
8.08829162 7.58889474 16.37274669
1.18758656 3.56312257 15.75983313
1.77800456 6.31815921 14.81955640
6.31226048 5.08293744 17.82243771
4.01256023 6.22567236 18.45388959
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
5.99579284 2.20353931 13.10145212
0.77555131 0.13645234 14.49957787
7.49701525 8.35617886 16.28466143
1.45199343 2.62151451 15.80313850
1.21854485 5.95869777 15.53172625
7.28169238 5.21474720 17.82804325
4.90233075 6.03149262 18.72700199
3.98704434 6.34484403 17.46861906
--------------------------------------------------------------------------------------------------------
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) : 0.4237949E+04 (-0.2386798E+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 = 46098.08104240
-Hartree energ DENC = -76200.78839089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26089749
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01309587
eigenvalues EBANDS = -1932.67756579
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.94899549 eV
energy without entropy = 4237.93589962 energy(sigma->0) = 4237.94463020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4666594E+04 (-0.4570298E+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 = 46098.08104240
-Hartree energ DENC = -76200.78839089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26089749
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02108619
eigenvalues EBANDS = -6599.27996933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.64541773 eV
energy without entropy = -428.66650392 energy(sigma->0) = -428.65244646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141011E+03 (-0.5118568E+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 = 46098.08104240
-Hartree energ DENC = -76200.78839089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26089749
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01446552
eigenvalues EBANDS = -7113.37447432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.74654338 eV
energy without entropy = -942.76100891 energy(sigma->0) = -942.75136522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231698E+02 (-0.1227040E+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 = 46098.08104240
-Hartree energ DENC = -76200.78839089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26089749
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01424176
eigenvalues EBANDS = -7125.69122736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.06352019 eV
energy without entropy = -955.07776195 energy(sigma->0) = -955.06826744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4050030E+00 (-0.4044223E+00)
number of electron 559.9999778 magnetization
augmentation part 51.9022986 magnetization
Broyden mixing:
rms(total) = 0.81275E+01 rms(broyden)= 0.81219E+01
rms(prec ) = 0.84392E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.08104240
-Hartree energ DENC = -76200.78839089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26089749
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01415429
eigenvalues EBANDS = -7126.09614293
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.46852323 eV
energy without entropy = -955.48267752 energy(sigma->0) = -955.47324132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081801E+03 (-0.4706629E+02)
number of electron 559.9999818 magnetization
augmentation part 42.2602618 magnetization
Broyden mixing:
rms(total) = 0.37643E+01 rms(broyden)= 0.37620E+01
rms(prec ) = 0.37970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.08104240
-Hartree energ DENC = -77503.71230745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.20226364
PAW double counting = 45918.71868818 -45522.10486485
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5775.20198073
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.28839197 eV
energy without entropy = -847.29998782 energy(sigma->0) = -847.29225725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4649724E+00 (-0.1446936E+01)
number of electron 559.9999820 magnetization
augmentation part 41.5778628 magnetization
Broyden mixing:
rms(total) = 0.14611E+01 rms(broyden)= 0.14609E+01
rms(prec ) = 0.14890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
1.2779 1.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.08104240
-Hartree energ DENC = -77710.78006223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.36583645
PAW double counting = 65600.86917987 -65203.94123271
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5579.14695027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82341961 eV
energy without entropy = -846.83501549 energy(sigma->0) = -846.82728490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3303915E+00 (-0.9665945E-01)
number of electron 559.9999820 magnetization
augmentation part 41.7912354 magnetization
Broyden mixing:
rms(total) = 0.59440E+00 rms(broyden)= 0.59438E+00
rms(prec ) = 0.61163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5567
1.0860 1.0860 2.4983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.08104240
-Hartree energ DENC = -77806.16014011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.30597797
PAW double counting = 75615.92057861 -75219.05312634
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5487.31612754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49302813 eV
energy without entropy = -846.50462401 energy(sigma->0) = -846.49689342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4558316E-01 (-0.4084105E-01)
number of electron 559.9999820 magnetization
augmentation part 41.7158419 magnetization
Broyden mixing:
rms(total) = 0.85483E-01 rms(broyden)= 0.85437E-01
rms(prec ) = 0.96078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
2.5205 1.0379 1.0379 1.4106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.08104240
-Hartree energ DENC = -77929.10131967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20692808
PAW double counting = 83466.27753978 -83069.98872650
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5369.65167595
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44744497 eV
energy without entropy = -846.45904086 energy(sigma->0) = -846.45131027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6044124E-02 (-0.7436246E-02)
number of electron 559.9999820 magnetization
augmentation part 41.6723807 magnetization
Broyden mixing:
rms(total) = 0.60089E-01 rms(broyden)= 0.60059E-01
rms(prec ) = 0.68209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
2.5533 1.6536 1.0262 1.0262 0.6384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.08104240
-Hartree energ DENC = -77952.21760239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76614294
PAW double counting = 83040.31009925 -82643.98406474
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5347.13787344
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45348909 eV
energy without entropy = -846.46508499 energy(sigma->0) = -846.45735439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5597203E-03 (-0.6553999E-03)
number of electron 559.9999820 magnetization
augmentation part 41.6860436 magnetization
Broyden mixing:
rms(total) = 0.34749E-01 rms(broyden)= 0.34746E-01
rms(prec ) = 0.43491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.5082 2.2093 1.0340 1.0340 1.0142 1.0142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.08104240
-Hartree energ DENC = -77962.38922912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86473136
PAW double counting = 82836.27491293 -82439.86977872
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5337.14337511
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45292937 eV
energy without entropy = -846.46452527 energy(sigma->0) = -846.45679467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.6471892E-03 (-0.7240609E-03)
number of electron 559.9999820 magnetization
augmentation part 41.6864333 magnetization
Broyden mixing:
rms(total) = 0.12057E-01 rms(broyden)= 0.12044E-01
rms(prec ) = 0.21202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4932
2.9186 2.5224 1.1395 1.1395 0.8955 0.9184 0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.08104240
-Hartree energ DENC = -77979.20105472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00619221
PAW double counting = 82512.05890187 -82115.58818903
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5320.53923617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45357656 eV
energy without entropy = -846.46517246 energy(sigma->0) = -846.45744186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3113566E-02 (-0.4409710E-03)
number of electron 559.9999820 magnetization
augmentation part 41.6915703 magnetization
Broyden mixing:
rms(total) = 0.13734E-01 rms(broyden)= 0.13728E-01
rms(prec ) = 0.17955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4976
3.1107 2.5432 1.1326 1.1326 1.1387 1.1387 0.8920 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.08104240
-Hartree energ DENC = -77991.66393608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07588881
PAW double counting = 82404.37553958 -82007.85450043
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5308.19949129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45669013 eV
energy without entropy = -846.46828602 energy(sigma->0) = -846.46055543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4099054E-02 (-0.3089650E-03)
number of electron 559.9999820 magnetization
augmentation part 41.6915610 magnetization
Broyden mixing:
rms(total) = 0.97581E-02 rms(broyden)= 0.97495E-02
rms(prec ) = 0.12642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5709
3.4277 2.4776 2.0373 1.1204 1.1204 1.0276 0.9175 1.0049 1.0049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.08104240
-Hartree energ DENC = -77999.06850872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10152372
PAW double counting = 82448.94704444 -82052.42231629
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5300.82834161
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46078918 eV
energy without entropy = -846.47238508 energy(sigma->0) = -846.46465448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4595299E-02 (-0.1101388E-03)
number of electron 559.9999820 magnetization
augmentation part 41.6893267 magnetization
Broyden mixing:
rms(total) = 0.34222E-02 rms(broyden)= 0.34163E-02
rms(prec ) = 0.55530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7001
4.7521 2.7514 2.5012 1.0828 1.0828 1.0716 1.0716 0.9016 0.9016 0.8846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.08104240
-Hartree energ DENC = -78007.11518504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13602735
PAW double counting = 82541.07306028 -82144.55613045
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5292.81296591
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46538448 eV
energy without entropy = -846.47698038 energy(sigma->0) = -846.46924978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2626983E-02 (-0.4911528E-04)
number of electron 559.9999820 magnetization
augmentation part 41.6880009 magnetization
Broyden mixing:
rms(total) = 0.37767E-02 rms(broyden)= 0.37752E-02
rms(prec ) = 0.44651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7166
5.3339 2.8235 2.4726 1.0351 1.0351 1.2432 1.0155 1.0155 1.0969 0.9240
0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.08104240
-Hartree energ DENC = -78011.98245743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14325260
PAW double counting = 82569.84717087 -82173.33489200
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5287.95089479
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46801146 eV
energy without entropy = -846.47960736 energy(sigma->0) = -846.47187676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1106567E-02 (-0.2307407E-04)
number of electron 559.9999820 magnetization
augmentation part 41.6879284 magnetization
Broyden mixing:
rms(total) = 0.25847E-02 rms(broyden)= 0.25828E-02
rms(prec ) = 0.30529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6952
5.6004 2.7971 2.4621 1.0098 1.0098 1.1986 1.1986 1.2960 1.0453 1.0453
0.8398 0.8398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.08104240
-Hartree energ DENC = -78013.22379280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13831451
PAW double counting = 82552.26369644 -82155.75230224
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5286.70484323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46911803 eV
energy without entropy = -846.48071393 energy(sigma->0) = -846.47298333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.6414271E-03 (-0.3133457E-05)
number of electron 559.9999820 magnetization
augmentation part 41.6882883 magnetization
Broyden mixing:
rms(total) = 0.14135E-02 rms(broyden)= 0.14133E-02
rms(prec ) = 0.18130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8483
6.7538 3.1089 2.4912 2.4912 0.9719 0.9719 1.1924 1.1924 1.0253 1.0253
0.9580 0.9580 0.8880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.08104240
-Hartree energ DENC = -78013.84196925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13479441
PAW double counting = 82541.77322876 -82145.26189583
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5286.08372683
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46975946 eV
energy without entropy = -846.48135535 energy(sigma->0) = -846.47362476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.6186732E-03 (-0.4300796E-05)
number of electron 559.9999820 magnetization
augmentation part 41.6886377 magnetization
Broyden mixing:
rms(total) = 0.71301E-03 rms(broyden)= 0.71219E-03
rms(prec ) = 0.87844E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8435
7.0615 3.3779 2.5819 2.4704 0.9857 0.9857 1.1830 1.1830 1.0277 1.0277
1.0951 1.0951 0.8672 0.8672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.08104240
-Hartree energ DENC = -78014.61942601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13178266
PAW double counting = 82535.14852996 -82138.63812041
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5285.30295361
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47037813 eV
energy without entropy = -846.48197403 energy(sigma->0) = -846.47424343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.1086472E-03 (-0.3220400E-05)
number of electron 559.9999820 magnetization
augmentation part 41.6883898 magnetization
Broyden mixing:
rms(total) = 0.64225E-03 rms(broyden)= 0.64110E-03
rms(prec ) = 0.72720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8161
7.3370 3.5708 2.7900 2.4769 1.2427 1.2427 0.9813 0.9813 1.2323 0.9222
0.9222 1.0070 1.0070 0.8436 0.6848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.08104240
-Hartree energ DENC = -78014.79126600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13437697
PAW double counting = 82536.76461663 -82140.25447867
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5285.13354501
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47048678 eV
energy without entropy = -846.48208267 energy(sigma->0) = -846.47435208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4725367E-04 (-0.3363011E-06)
number of electron 559.9999820 magnetization
augmentation part 41.6884929 magnetization
Broyden mixing:
rms(total) = 0.55990E-03 rms(broyden)= 0.55986E-03
rms(prec ) = 0.60917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8279
7.4452 3.7975 2.8101 2.4550 1.7467 0.9704 0.9704 1.2210 1.2210 0.9577
0.9577 1.0557 1.0557 0.8557 0.8633 0.8633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.08104240
-Hartree energ DENC = -78014.85511150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13460450
PAW double counting = 82535.82654071 -82139.31536803
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5285.07100900
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47053403 eV
energy without entropy = -846.48212993 energy(sigma->0) = -846.47439933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2383412E-04 (-0.2238981E-06)
number of electron 559.9999820 magnetization
augmentation part 41.6885255 magnetization
Broyden mixing:
rms(total) = 0.25575E-03 rms(broyden)= 0.25564E-03
rms(prec ) = 0.28998E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8938
7.7700 4.6068 2.9315 2.4994 2.2530 0.9838 0.9838 1.1522 1.1522 1.1367
1.0564 1.0564 0.9863 0.8480 0.8480 0.9648 0.9648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.08104240
-Hartree energ DENC = -78014.90491651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13515605
PAW double counting = 82538.04189192 -82141.53007884
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5285.02241976
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47055787 eV
energy without entropy = -846.48215376 energy(sigma->0) = -846.47442316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9095864E-05 (-0.1555478E-06)
number of electron 559.9999820 magnetization
augmentation part 41.6885255 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46098.08104240
-Hartree energ DENC = -78014.95907429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13590403
PAW double counting = 82538.66531819 -82142.15324794
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5284.96927624
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47056696 eV
energy without entropy = -846.48216286 energy(sigma->0) = -846.47443226
--------------------------------------------------------------------------------------------------------
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 -90.3389 2 -90.3183 3 -90.2330 4 -89.9616 5 -90.1013
6 -90.2338 7 -90.4187 8 -90.2045 9 -90.2595 10 -90.2718
11 -89.9354 12 -90.4726 13 -90.2216 14 -90.3515 15 -90.4753
16 -90.3000 17 -91.2185 18 -89.9751 19 -90.4249 20 -90.2052
21 -90.5013 22 -90.2621 23 -90.1897 24 -90.7040 25 -89.9557
26 -90.5955 27 -90.1996 28 -91.2392 29 -90.8298 30 -90.5957
31 -90.7157 32 -75.4483 33 -76.3610 34 -76.1674 35 -76.0423
36 -76.4598 37 -76.1518 38 -76.1589 39 -75.9520 40 -76.0709
41 -76.2967 42 -76.0802 43 -75.7676 44 -76.2181 45 -76.3557
46 -76.2210 47 -76.7777 48 -75.4753 49 -76.0134 50 -76.1183
51 -76.1753 52 -76.4304 53 -76.2201 54 -76.1750 55 -76.2145
56 -76.0597 57 -76.3418 58 -76.0609 59 -76.3620 60 -76.1418
61 -76.0919 62 -76.5821 63 -75.4777 64 -76.5272 65 -76.1490
66 -76.9631 67 -76.5115 68 -76.4524 69 -76.1330 70 -76.6573
71 -76.0821 72 -76.4006 73 -76.0664 74 -76.5822 75 -76.2928
76 -76.7839 77 -76.3089 78 -76.3696 79 -75.5004 80 -76.1344
81 -76.1037 82 -76.5616 83 -76.4965 84 -76.2610 85 -76.1765
86 -76.9769 87 -76.0587 88 -76.5700 89 -76.0494 90 -76.5292
91 -76.1987 92 -76.3040 93 -76.2074 94 -76.3723 95 -76.5453
96 -76.5252 97 -76.3980 98 -76.3779 99 -76.0362 100 -76.2874
101 -74.5438 102 -38.9354 103 -40.6673 104 -38.9711 105 -40.6255
106 -38.9486 107 -40.7137 108 -38.9757 109 -40.6972 110 -40.4796
111 -40.3657 112 -40.6355 113 -40.2543 114 -40.1012 115 -40.4569
116 -38.9451 117 -38.5102
E-fermi : -1.1803 XC(G=0): -6.1376 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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254 -3.2120 2.00000
255 -3.1890 2.00000
256 -3.1690 2.00000
257 -3.1506 2.00000
258 -3.1233 2.00000
259 -3.0976 2.00000
260 -3.0955 2.00000
261 -3.0709 2.00000
262 -3.0480 2.00000
263 -3.0226 2.00000
264 -3.0044 2.00000
265 -2.9947 2.00000
266 -2.9778 2.00000
267 -2.9606 2.00000
268 -2.8882 2.00000
269 -2.8592 2.00000
270 -2.8242 2.00000
271 -2.7706 2.00000
272 -2.7455 2.00000
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274 -2.6751 2.00000
275 -2.5693 2.00000
276 -2.5500 2.00000
277 -2.5120 2.00000
278 -2.5027 2.00000
279 -2.4346 2.00000
280 -1.3487 2.00005
281 2.5119 -0.00000
282 3.1241 -0.00000
283 3.6166 -0.00000
284 4.0011 -0.00000
285 4.3406 0.00000
286 4.4594 0.00000
287 4.4937 0.00000
288 4.5349 0.00000
289 4.6032 0.00000
290 4.8286 0.00000
291 4.8615 0.00000
292 5.0076 0.00000
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294 5.1775 0.00000
295 5.2238 0.00000
296 5.2798 0.00000
297 5.3450 0.00000
298 5.3858 0.00000
299 5.4540 0.00000
300 5.5132 0.00000
301 5.6075 0.00000
302 5.6453 0.00000
303 5.7123 0.00000
304 5.7449 0.00000
305 5.8322 0.00000
306 5.8746 0.00000
307 5.9497 0.00000
308 6.0157 0.00000
309 6.0586 0.00000
310 6.1019 0.00000
311 6.1973 0.00000
312 6.2094 0.00000
313 6.2259 0.00000
314 6.2419 0.00000
315 6.3130 0.00000
316 6.3339 0.00000
317 6.3598 0.00000
318 6.4083 0.00000
319 6.4133 0.00000
320 6.4584 0.00000
321 6.5188 0.00000
322 6.5577 0.00000
323 6.5933 0.00000
324 6.6108 0.00000
325 6.6236 0.00000
326 6.6464 0.00000
327 6.6553 0.00000
328 6.7504 0.00000
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331 6.8032 0.00000
332 6.8212 0.00000
333 6.8671 0.00000
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335 6.9036 0.00000
336 6.9284 0.00000
337 6.9724 0.00000
338 7.0082 0.00000
339 7.0624 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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5 -21.7139 2.00000
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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 37.419 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.910
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 -0.116 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 57692.33681 57560.00113-69154.44542 -40.91985 398.27330 -166.53259
Hartree 67613.96718 67261.06950-56859.97158 11.75083 443.20784 -108.64809
E(xc) -2611.12473 -2609.84691 -2611.19791 0.71053 -0.16367 -0.48404
Local ************************118108.79632 45.18219 -863.26349 241.13538
n-local -800.87355 -794.57288 -781.89251 -10.23798 -4.95367 1.22272
augment 335.15556 332.23538 329.95690 0.18616 1.94036 1.98255
Kinetic 10528.95758 10481.53444 10444.07504 1.55621 29.53640 28.12039
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.9396234 -22.7623620 -41.0819666 8.2280855 4.5770690 -3.2036790
in kB -11.4803805 -16.3944009 -29.5889429 5.9262097 3.2965957 -2.3074230
external PRESSURE = -19.1545747 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
-----------------------------------------------------------------------------------------------
0.475E+01 0.112E+02 0.734E+02 -.426E+01 -.103E+02 -.733E+02 -.465E+00 -.755E+00 -.132E-01 -.563E-04 -.105E-03 -.229E-03
0.240E+01 0.782E+01 0.231E+03 -.255E+01 -.761E+01 -.231E+03 0.808E-01 -.260E+00 -.303E+00 0.104E-04 -.367E-04 0.191E-03
0.466E+02 0.574E+02 -.454E+03 -.462E+02 -.585E+02 0.454E+03 -.446E+00 0.110E+01 -.274E+00 0.563E-04 -.191E-03 0.413E-03
0.238E+01 -.911E+01 0.508E+03 -.270E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.147E+01 -.223E-04 -.298E-04 0.205E-03
0.174E+02 -.110E+01 -.768E+02 -.146E+02 0.233E+01 0.774E+02 -.288E+01 -.727E+00 -.119E+01 -.937E-04 -.248E-04 -.347E-03
0.818E+01 0.279E+00 0.375E+03 -.800E+01 -.968E-01 -.376E+03 -.195E+00 -.162E+00 0.296E+00 -.279E-04 -.619E-04 0.474E-03
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0.275E+02 -.676E+02 -.456E+03 -.298E+02 0.663E+02 0.454E+03 0.230E+01 0.133E+01 0.170E+01 -.278E-04 0.245E-03 0.648E-03
0.317E+01 -.145E+02 0.509E+03 -.340E+01 0.171E+02 -.511E+03 0.230E+00 -.262E+01 0.161E+01 -.479E-04 0.214E-03 0.836E-04
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0.666E+01 -.218E+01 0.374E+03 -.660E+01 0.217E+01 -.374E+03 -.736E-01 -.216E-01 0.378E+00 -.450E-04 0.801E-04 0.453E-03
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0.899E+02 -.467E+02 0.892E+03 -.116E+03 0.423E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.196E-03 -.339E-03 0.124E-03
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0.685E+02 -.480E+02 0.909E+03 -.899E+02 0.413E+02 -.934E+03 0.214E+02 0.664E+01 0.249E+02 0.445E-04 -.230E-03 -.782E-04
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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 0.159E-04 0.660E-04 -.186E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.156E-05 -.531E-04 -.189E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.269E-04 -.412E-04 -.838E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.162E-04 -.166E-04 0.119E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.259E-04 0.742E-04 -.127E-03
-.326E+02 0.399E+02 -.275E+02 0.383E+02 -.430E+02 0.230E+02 -.566E+01 0.311E+01 0.440E+01 0.339E-04 -.530E-04 -.422E-05
0.451E+02 0.552E+02 -.961E+02 -.509E+02 -.599E+02 0.928E+02 0.578E+01 0.470E+01 0.330E+01 -.178E-04 -.773E-04 0.398E-04
0.469E+02 -.762E+02 -.146E+03 -.518E+02 0.828E+02 0.145E+03 0.494E+01 -.662E+01 0.489E+00 -.857E-04 -.436E-04 0.114E-03
-.241E+02 0.751E+02 -.162E+03 0.265E+02 -.829E+02 0.163E+03 -.238E+01 0.779E+01 -.483E+00 0.206E-04 0.325E-04 0.252E-03
0.367E+02 -.269E+00 -.194E+03 -.414E+02 -.264E+01 0.200E+03 0.489E+01 0.288E+01 -.599E+01 0.777E-05 0.300E-04 0.274E-03
-.915E+02 -.101E+02 -.153E+03 0.993E+02 0.113E+02 0.153E+03 -.803E+01 -.107E+01 -.350E+00 -.292E-04 0.206E-04 0.165E-03
-.606E+02 -.203E+01 -.151E+03 0.700E+02 -.150E-01 0.153E+03 -.834E+01 0.189E+01 -.288E+01 -.130E-03 0.229E-04 0.126E-03
0.261E+02 -.410E+02 -.780E+02 -.267E+02 0.421E+02 0.714E+02 0.625E+00 -.101E+01 0.752E+01 -.832E-04 0.564E-04 0.284E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.480E+02 0.999E+02 0.206E-12 -.263E-12 0.291E-11 0.136E+03 0.481E+02 -.999E+02 -.328E-03 0.453E-03 0.257E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.022395 0.093327 0.048403
3.62532 1.19678 7.19420 -0.072900 -0.052721 -0.087340
2.93384 0.84868 14.25197 -0.027019 -0.005957 -0.044080
0.96230 3.86229 3.50492 -0.005597 -0.034794 -0.034278
0.89405 3.71081 10.83523 -0.085824 0.505504 -0.594426
3.40850 3.60253 5.35461 -0.014935 0.019351 -0.092682
3.35139 3.37241 12.56174 -0.078229 -0.083394 -0.030026
1.23929 6.13935 8.94711 -0.103180 -0.193296 0.210128
3.68274 6.07182 7.18273 -0.025698 -0.000371 0.026596
3.26930 5.74236 14.49755 0.051996 0.068355 0.012021
1.08982 8.71998 3.43246 -0.000792 -0.011287 -0.050566
0.84398 8.52481 10.85858 0.491423 -0.285032 0.028380
3.48793 8.48349 5.35145 -0.014133 -0.032570 -0.098402
3.36975 8.15848 12.63838 -0.057076 0.031579 -0.032960
6.07189 1.67656 9.05853 0.019496 -0.050059 -0.218839
8.45604 0.95268 7.21879 0.068860 -0.032841 -0.120741
7.92106 1.20051 14.45754 0.000770 -0.002222 -0.010925
5.79779 3.58460 3.47826 0.035990 -0.018656 -0.026991
5.83046 4.12716 10.79817 -0.266714 0.859112 -0.255861
8.23616 3.37556 5.37470 0.018022 0.060356 -0.097334
8.15576 3.44713 12.55498 0.008554 -0.017263 0.002406
6.14379 6.60354 9.02142 -0.060135 -0.076377 0.101271
8.51838 5.88055 7.14556 0.057568 0.021573 0.015096
7.99495 6.40732 15.24178 0.117472 -0.057617 -0.088847
5.86898 8.46188 3.45629 0.038157 -0.001241 -0.009205
5.73321 9.00119 10.85066 0.323678 -0.653163 0.533272
8.33456 8.27454 5.30321 0.004400 0.004249 -0.121899
8.18730 8.35505 12.75947 0.042013 -0.068414 0.010292
9.41129 3.77453 15.24388 -0.030178 0.020841 0.082126
5.26195 2.09455 15.20076 0.050739 -0.103904 -0.053979
5.59742 4.95001 16.32063 0.189369 -0.012223 -0.102943
0.68013 0.15666 2.41968 -0.009933 -0.017939 0.022345
0.77674 0.28839 10.27115 -0.097399 -0.028962 0.016598
2.92021 2.35439 6.28671 0.005122 0.003507 0.042049
2.93653 1.81585 12.92979 -0.060643 -0.076192 -0.045691
1.48725 2.62644 2.51923 0.005673 0.040156 0.014342
1.50449 2.70336 9.72062 -0.026463 -0.164825 -0.071459
4.05737 4.77897 6.27447 0.024062 -0.070816 -0.003470
3.48858 4.24153 13.93439 -0.026010 0.178107 0.122606
4.51547 3.01862 4.31122 0.027968 -0.022292 0.016609
4.35234 3.66185 11.25916 -0.438267 -0.653931 1.137736
2.15280 4.25210 4.55288 -0.035826 0.019736 0.024486
1.91837 3.96590 12.03193 0.023150 -0.007440 -0.012418
2.58763 0.69299 8.34567 0.017280 -0.004237 -0.006996
1.45493 0.69950 14.91864 -0.028445 -0.037511 -0.055130
0.11914 1.41836 7.87318 -0.027562 0.023948 -0.010562
8.72602 2.25889 15.43287 0.006997 0.045498 -0.007774
0.47749 5.07869 2.56876 -0.005123 -0.016658 0.028170
0.67346 5.14452 10.10211 -0.272287 0.150901 -0.446702
2.98699 7.24018 6.28258 -0.013593 0.046256 -0.002935
3.76010 6.71465 13.26265 -0.020508 -0.172282 0.076918
1.59822 7.43957 2.49717 0.002978 0.001611 0.023846
1.38621 7.59228 9.65365 -0.052815 0.122961 -0.008744
4.09230 9.67716 6.28416 0.020147 -0.022891 0.029440
3.65663 9.19996 13.85017 -0.038930 0.034557 0.006393
4.62673 7.89546 4.34654 0.010590 0.003452 0.035812
4.26854 8.48829 11.32903 0.218002 -0.038781 -0.108064
2.25809 9.11915 4.50065 -0.015006 0.025932 0.036307
1.81714 8.38276 12.16915 0.004083 -0.045667 -0.011395
2.68258 5.63446 8.39551 0.060820 0.018528 -0.062754
0.26254 6.26723 7.65904 -0.011021 0.059351 -0.074885
9.01138 5.24649 15.92122 0.045811 -0.002400 -0.039163
5.41966 9.63397 2.44706 0.011497 -0.016382 0.015902
5.59094 0.79048 10.34187 0.074229 -0.050316 0.246152
7.94797 1.90773 6.00750 -0.025136 0.020485 0.047080
7.64334 1.96182 13.02853 0.025183 0.009762 0.039755
6.32127 2.31611 2.53522 -0.017233 0.024242 0.012754
6.40232 3.17232 9.60885 0.077314 -0.054128 0.198263
8.54868 4.34355 6.64167 -0.012642 -0.087038 -0.028541
8.98305 4.18109 13.72400 0.050656 0.034610 0.010357
9.48451 3.21744 4.35364 0.048414 -0.034051 0.006409
9.20524 3.18990 11.41077 1.113258 -0.324767 -1.761012
6.96219 3.95791 4.55639 -0.038424 0.012306 0.020256
6.86510 4.25112 12.04977 0.009285 0.017782 0.014247
7.37668 0.95853 8.42851 -0.090319 0.027107 0.086979
6.50072 0.98158 15.26052 -0.002963 -0.129048 -0.070224
4.93530 1.82047 7.91530 0.076444 0.016938 0.092679
3.81706 1.43258 15.50691 -0.001708 0.039158 -0.057762
5.38295 4.77343 2.47535 -0.005165 -0.004459 -0.002565
5.71103 5.65066 10.26152 -0.204032 0.056398 -0.332906
8.03299 6.78748 5.88898 -0.032287 0.037700 0.008015
8.18707 7.01235 13.71088 0.103794 0.032914 0.007217
6.36138 7.17899 2.51733 0.011356 0.020344 0.016614
6.30128 8.10329 9.62575 -0.004145 0.122130 -0.048444
8.65088 9.21306 6.59520 0.011532 -0.020737 0.026867
8.62384 9.54211 13.91736 0.019356 0.074284 -0.001835
9.58184 8.14126 4.28272 0.058092 -0.027186 0.021699
9.10970 8.08260 11.38462 -0.702584 0.488459 1.661547
7.06457 8.87128 4.48811 -0.052661 0.040970 0.004152
6.74004 8.83793 12.16252 0.041043 0.000211 0.039542
7.54638 6.06967 8.42733 -0.026451 -0.007990 0.002180
6.57383 5.62658 15.19622 -0.031341 -0.237828 -0.175216
5.05150 6.64868 7.82851 0.010087 0.021438 -0.039350
4.18261 5.71539 15.88862 0.156513 -0.069291 0.098306
5.44288 3.33146 16.20818 0.224687 0.132289 -0.053367
5.27292 2.60705 13.63173 -0.052827 -0.116844 -0.052483
8.08829 7.58889 16.37275 -0.059410 -0.044227 -0.048397
1.18759 3.56312 15.75983 0.065965 0.021182 -0.024293
1.77800 6.31816 14.81956 0.085374 -0.018619 0.043617
6.31226 5.08294 17.82244 -0.206730 0.326646 -0.420280
4.01256 6.22567 18.45389 -1.804262 0.583538 -0.161380
0.98784 1.10046 2.51593 0.003495 -0.014998 -0.014727
1.92887 2.91052 1.70251 0.007630 -0.015370 -0.007315
0.91756 5.97300 2.56970 0.010283 0.009533 -0.012559
2.02938 7.68826 1.66312 0.000590 -0.016453 0.003122
5.75480 0.82636 2.53414 0.003868 -0.013406 -0.029309
6.69750 2.58163 1.68004 0.000289 -0.011356 -0.000084
5.75744 5.69562 2.54052 0.013560 0.016509 -0.012585
6.75099 7.43171 1.66419 0.004608 -0.020332 0.002884
5.99579 2.20354 13.10145 0.002146 -0.019586 -0.052747
0.77555 0.13645 14.49958 -0.048459 -0.016661 0.007795
7.49702 8.35618 16.28466 0.038808 -0.027335 0.007371
1.45199 2.62151 15.80314 0.023546 -0.025079 0.006726
1.21854 5.95870 15.53173 0.187957 -0.030592 0.121671
7.28169 5.21475 17.82804 -0.244115 0.091278 -0.086909
4.90233 6.03149 18.72700 1.082075 -0.147713 0.080083
3.98704 6.34484 17.46862 0.018614 0.041059 0.980868
-----------------------------------------------------------------------------------
total drift: 0.030095 0.083473 0.044417
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4705669609 eV
energy without entropy= -846.4821628585 energy(sigma->0) = -846.47443226
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.989 0.506 2.127
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.606 0.931 0.478 2.015
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.960 0.487 2.066
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 0.983 0.514 2.120
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.476 2.047
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 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.946 0.470 2.036
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.939
29 0.624 0.958 0.476 2.058
30 0.630 0.986 0.503 2.118
31 0.618 0.944 0.469 2.031
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 2.981 0.006 4.222
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 2.980 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 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.237 2.960 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.235 2.986 0.006 4.226
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 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 4.194
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 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.005 0.005 4.242
76 1.240 2.957 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.245 2.972 0.008 4.225
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 2.973 0.005 4.207
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 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.959 0.006 4.203
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 2.989 0.006 4.235
93 1.231 3.007 0.005 4.242
94 1.235 2.972 0.005 4.212
95 1.234 3.000 0.005 4.239
96 1.246 2.984 0.010 4.240
97 1.244 2.953 0.011 4.208
98 1.245 2.959 0.011 4.216
99 1.241 2.965 0.010 4.216
100 1.243 2.949 0.010 4.202
101 1.245 2.958 0.015 4.218
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 0.154
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 0.149 0.006 0.000 0.155
116 0.162 0.007 0.000 0.169
117 0.149 0.006 0.000 0.155
--------------------------------------------------
tot 108.12 239.35 16.12 363.59
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): 1053.569
User time (sec): 864.895
System time (sec): 188.674
Elapsed time (sec): 1053.904
Maximum memory used (kb): 943480.
Average memory used (kb): N/A
Minor page faults: 307574
Major page faults: 0
Voluntary context switches: 22748