./iterations/neb0_image04_iter53_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 13:56:52
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 0.657 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 1.60 78 1.62 96 1.65 76 1.67
31 0.575 0.508 0.697- 95 1.63 92 1.63 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 0.896 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 0.539 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 1.63
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 1.60 31 1.63
96 0.541 0.267 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 0.183 0.649 0.633- 114 0.97 10 1.63
100 0.647 0.522 0.761- 115 0.98 31 1.67
101 0.412 0.638 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 0.079 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 0.611 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
0.301015060 0.087074970 0.608334770
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343937500 0.346015660 0.536168480
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335554540 0.589312350 0.618816560
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345862340 0.837212790 0.539458390
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812814010 0.123243010 0.617129040
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837003670 0.353791850 0.535910800
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820399160 0.657470980 0.650571930
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840220170 0.857408680 0.544653640
0.965850480 0.387447190 0.650689240
0.540011330 0.215034700 0.648841670
0.574508750 0.507950410 0.696529210
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.301250610 0.186271420 0.551854060
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357929680 0.435248040 0.594735290
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196873710 0.407001150 0.513566490
0.265553040 0.071117070 0.356231120
0.149194770 0.071767320 0.636783120
0.012226590 0.145558030 0.336063180
0.895515900 0.231830690 0.658766590
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.386033030 0.689120130 0.566101770
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375262550 0.944122510 0.591169310
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186493820 0.860110990 0.519425120
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924795490 0.538503950 0.679602430
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784409010 0.201390470 0.556126370
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.921948970 0.429074700 0.585797930
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704533540 0.436294910 0.514337540
0.757023620 0.098367930 0.359767150
0.667015020 0.100762860 0.651370640
0.506479600 0.186823210 0.337860890
0.391756350 0.147046440 0.661865290
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.840416800 0.719668010 0.585280250
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.884994040 0.979279570 0.594064550
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691708070 0.907002270 0.519158150
0.774439330 0.622893030 0.359716800
0.674771960 0.577189080 0.648593610
0.518404930 0.682313640 0.334156250
0.429231300 0.586595840 0.678186020
0.558782620 0.341931270 0.691780060
0.541088630 0.267340340 0.581852930
0.830078440 0.778737650 0.698824910
0.121913930 0.365664400 0.672683780
0.182583170 0.648551110 0.632674520
0.647348010 0.522395410 0.760595000
0.411518440 0.638132520 0.787931340
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
0.615303040 0.226078660 0.559188830
0.079482400 0.013950250 0.618899530
0.769444270 0.857508170 0.695108920
0.149044240 0.269018030 0.674548380
0.125376910 0.611391260 0.663083070
0.746895050 0.535405880 0.760821880
0.503133660 0.619498140 0.799298890
0.409115200 0.651261730 0.745832650
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
0.30101506 0.08707497 0.60833477
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34393750 0.34601566 0.53616848
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33555454 0.58931235 0.61881656
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34586234 0.83721279 0.53945839
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81281401 0.12324301 0.61712904
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83700367 0.35379185 0.53591080
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82039916 0.65747098 0.65057193
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84022017 0.85740868 0.54465364
0.96585048 0.38744719 0.65068924
0.54001133 0.21503470 0.64884167
0.57450875 0.50795041 0.69652921
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30125061 0.18627142 0.55185406
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35792968 0.43524804 0.59473529
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19687371 0.40700115 0.51356649
0.26555304 0.07111707 0.35623112
0.14919477 0.07176732 0.63678312
0.01222659 0.14555803 0.33606318
0.89551590 0.23183069 0.65876659
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38603303 0.68912013 0.56610177
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37526255 0.94412251 0.59116931
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18649382 0.86011099 0.51942512
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92479549 0.53850395 0.67960243
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78440901 0.20139047 0.55612637
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92194897 0.42907470 0.58579793
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70453354 0.43629491 0.51433754
0.75702362 0.09836793 0.35976715
0.66701502 0.10076286 0.65137064
0.50647960 0.18682321 0.33786089
0.39175635 0.14704644 0.66186529
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84041680 0.71966801 0.58528025
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88499404 0.97927957 0.59406455
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69170807 0.90700227 0.51915815
0.77443933 0.62289303 0.35971680
0.67477196 0.57718908 0.64859361
0.51840493 0.68231364 0.33415625
0.42923130 0.58659584 0.67818602
0.55878262 0.34193127 0.69178006
0.54108863 0.26734034 0.58185293
0.83007844 0.77873765 0.69882491
0.12191393 0.36566440 0.67268378
0.18258317 0.64855111 0.63267452
0.64734801 0.52239541 0.76059500
0.41151844 0.63813252 0.78793134
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
0.61530304 0.22607866 0.55918883
0.07948240 0.01395025 0.61889953
0.76944427 0.85750817 0.69510892
0.14904424 0.26901803 0.67454838
0.12537691 0.61139126 0.66308307
0.74689505 0.53540588 0.76082188
0.50313366 0.61949814 0.79929889
0.40911520 0.65126173 0.74583265
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.93318707 0.84848637 14.25187232
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35143706 3.37168732 12.56118358
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.26975082 5.74244812 14.49743635
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.37019332 8.15806933 12.63825853
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92031981 1.20091933 14.45790167
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15603160 3.44746100 12.55514673
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99423194 6.40660762 15.24139099
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18737421 8.35486455 12.75997119
9.41155615 3.77540940 15.24413929
5.26204320 2.09536693 15.20085502
5.59819710 4.94963134 16.31806344
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.93548234 1.81508832 12.92866032
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48778134 4.24119618 13.93326806
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91840043 3.96594945 12.03167139
2.58763380 0.69298749 8.34566869
1.45380158 0.69932373 14.91835116
0.11913981 1.41836402 7.87318064
8.72619349 2.25903243 15.43337287
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.76162937 6.71500707 13.26245111
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65667837 9.19983186 13.84972542
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81725546 8.38119672 12.16892550
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01150319 5.24735481 15.92150826
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64353240 1.96241318 13.02875064
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.98376579 4.18104118 13.72388645
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86520026 4.25139722 12.04973530
7.37668040 0.95852859 8.42850966
6.49960780 0.98186555 15.26010292
4.93529930 1.82046514 7.91529682
3.81739924 1.43286757 15.50596822
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.18929023 7.01267538 13.71175841
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62366512 9.54241350 13.91755418
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74022478 8.83812036 12.16267101
7.54638465 6.06966901 8.42733008
6.57519391 5.62431510 15.19504355
5.05150353 6.64868245 7.82850569
4.18256714 5.71597758 15.88832506
5.44495666 3.33188771 16.20680188
5.27254076 2.60504982 13.63146425
8.08854994 7.58826886 16.37184637
1.18796835 3.56315093 15.75942034
1.77914884 6.31968955 14.82209620
6.30796616 5.09038804 17.81897627
4.00996737 6.21816748 18.45940330
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
5.99570972 2.20298281 13.10049697
0.77450194 0.13593570 14.49938014
7.49771119 8.35583401 16.28478934
1.45233477 2.62139777 15.80310359
1.22171273 5.95759208 15.53449798
7.27798437 5.21716622 17.82429154
4.90269539 6.03658812 18.72571862
3.98654943 6.34610270 17.47312866
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4238074E+04 (-0.2386814E+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 = 46102.74349864
-Hartree energ DENC = -76205.22188523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26984657
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01200707
eigenvalues EBANDS = -1932.78906561
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.07431784 eV
energy without entropy = 4238.06231078 energy(sigma->0) = 4238.07031549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4666731E+04 (-0.4570410E+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 = 46102.74349864
-Hartree energ DENC = -76205.22188523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26984657
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02201539
eigenvalues EBANDS = -6599.52987390
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.65648212 eV
energy without entropy = -428.67849751 energy(sigma->0) = -428.66382058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141040E+03 (-0.5118590E+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 = 46102.74349864
-Hartree energ DENC = -76205.22188523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26984657
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01424729
eigenvalues EBANDS = -7113.62614228
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.76051861 eV
energy without entropy = -942.77476590 energy(sigma->0) = -942.76526770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231648E+02 (-0.1226993E+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 = 46102.74349864
-Hartree energ DENC = -76205.22188523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26984657
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01403443
eigenvalues EBANDS = -7125.94240544
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.07699462 eV
energy without entropy = -955.09102905 energy(sigma->0) = -955.08167277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4053505E+00 (-0.4047789E+00)
number of electron 559.9999782 magnetization
augmentation part 51.9024572 magnetization
Broyden mixing:
rms(total) = 0.81281E+01 rms(broyden)= 0.81225E+01
rms(prec ) = 0.84397E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.74349864
-Hartree energ DENC = -76205.22188523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26984657
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01395159
eigenvalues EBANDS = -7126.34767314
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.48234516 eV
energy without entropy = -955.49629675 energy(sigma->0) = -955.48699569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081803E+03 (-0.4706651E+02)
number of electron 559.9999820 magnetization
augmentation part 42.2606152 magnetization
Broyden mixing:
rms(total) = 0.37646E+01 rms(broyden)= 0.37623E+01
rms(prec ) = 0.37973E+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 = 46102.74349864
-Hartree energ DENC = -77508.17753444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.21256051
PAW double counting = 45922.01214241 -45525.39985036
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5775.42162351
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.30203991 eV
energy without entropy = -847.31363576 energy(sigma->0) = -847.30590519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4655844E+00 (-0.1446712E+01)
number of electron 559.9999822 magnetization
augmentation part 41.5781231 magnetization
Broyden mixing:
rms(total) = 0.14611E+01 rms(broyden)= 0.14609E+01
rms(prec ) = 0.14891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
1.2780 1.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.74349864
-Hartree energ DENC = -77715.32500778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.37911536
PAW double counting = 65609.32332848 -65212.39751640
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5579.28864070
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83645554 eV
energy without entropy = -846.84805142 energy(sigma->0) = -846.84032083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3306304E+00 (-0.9662275E-01)
number of electron 559.9999821 magnetization
augmentation part 41.7914907 magnetization
Broyden mixing:
rms(total) = 0.59431E+00 rms(broyden)= 0.59429E+00
rms(prec ) = 0.61154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5568
1.0860 1.0860 2.4983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.74349864
-Hartree energ DENC = -77810.77669982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.32118669
PAW double counting = 75628.90940059 -75232.04385860
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5487.38811947
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50582510 eV
energy without entropy = -846.51742098 energy(sigma->0) = -846.50969039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4577540E-01 (-0.4082444E-01)
number of electron 559.9999822 magnetization
augmentation part 41.7161844 magnetization
Broyden mixing:
rms(total) = 0.85468E-01 rms(broyden)= 0.85422E-01
rms(prec ) = 0.96067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
2.5206 1.0379 1.0379 1.4100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.74349864
-Hartree energ DENC = -77933.75168125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.22183205
PAW double counting = 83479.45523789 -83083.16835032
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5369.68935360
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46004970 eV
energy without entropy = -846.47164559 energy(sigma->0) = -846.46391499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6056558E-02 (-0.7435172E-02)
number of electron 559.9999822 magnetization
augmentation part 41.6726914 magnetization
Broyden mixing:
rms(total) = 0.60062E-01 rms(broyden)= 0.60032E-01
rms(prec ) = 0.68188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3799
2.5533 1.6549 1.0265 1.0265 0.6383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.74349864
-Hartree energ DENC = -77956.86890344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78098006
PAW double counting = 83053.88847119 -82657.56464141
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5347.17427818
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46610626 eV
energy without entropy = -846.47770215 energy(sigma->0) = -846.46997155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5451870E-03 (-0.6558700E-03)
number of electron 559.9999822 magnetization
augmentation part 41.6863274 magnetization
Broyden mixing:
rms(total) = 0.34690E-01 rms(broyden)= 0.34687E-01
rms(prec ) = 0.43439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.5088 2.2105 1.0339 1.0339 1.0134 1.0134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.74349864
-Hartree energ DENC = -77967.06999242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87990570
PAW double counting = 82848.90816459 -82452.50506061
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5337.15084385
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46556107 eV
energy without entropy = -846.47715696 energy(sigma->0) = -846.46942637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.6684658E-03 (-0.7213742E-03)
number of electron 559.9999822 magnetization
augmentation part 41.6867350 magnetization
Broyden mixing:
rms(total) = 0.12035E-01 rms(broyden)= 0.12023E-01
rms(prec ) = 0.21184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4938
2.9213 2.5225 1.1399 1.1399 0.8954 0.9189 0.9189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.74349864
-Hartree energ DENC = -77983.87684480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02125939
PAW double counting = 82525.47404732 -82129.00535608
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5320.55160089
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46622953 eV
energy without entropy = -846.47782543 energy(sigma->0) = -846.47009483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3148311E-02 (-0.4419464E-03)
number of electron 559.9999822 magnetization
augmentation part 41.6918622 magnetization
Broyden mixing:
rms(total) = 0.13719E-01 rms(broyden)= 0.13713E-01
rms(prec ) = 0.17928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4983
3.1124 2.5431 1.1331 1.1331 1.1397 1.1397 0.8924 0.8924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.74349864
-Hartree energ DENC = -77996.37879932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09105674
PAW double counting = 82417.68824090 -82021.16913330
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5308.17300840
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46937785 eV
energy without entropy = -846.48097374 energy(sigma->0) = -846.47324314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4128002E-02 (-0.3087497E-03)
number of electron 559.9999822 magnetization
augmentation part 41.6918573 magnetization
Broyden mixing:
rms(total) = 0.97257E-02 rms(broyden)= 0.97172E-02
rms(prec ) = 0.12602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5734
3.4374 2.4779 2.0439 1.1224 1.1224 1.0288 0.9145 1.0066 1.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.74349864
-Hartree energ DENC = -78003.78761821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11655034
PAW double counting = 82462.93705572 -82066.41436714
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5300.79739209
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47350585 eV
energy without entropy = -846.48510174 energy(sigma->0) = -846.47737115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4619256E-02 (-0.1112382E-03)
number of electron 559.9999822 magnetization
augmentation part 41.6895730 magnetization
Broyden mixing:
rms(total) = 0.34221E-02 rms(broyden)= 0.34161E-02
rms(prec ) = 0.55293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7011
4.7597 2.7517 2.5012 1.0837 1.0837 1.0717 1.0717 0.9028 0.9028 0.8822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.74349864
-Hartree energ DENC = -78011.86420104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15140153
PAW double counting = 82554.98312460 -82158.46833330
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5292.75238242
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47812510 eV
energy without entropy = -846.48972100 energy(sigma->0) = -846.48199040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2590038E-02 (-0.4832412E-04)
number of electron 559.9999822 magnetization
augmentation part 41.6882845 magnetization
Broyden mixing:
rms(total) = 0.37776E-02 rms(broyden)= 0.37761E-02
rms(prec ) = 0.44652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7154
5.3286 2.8232 2.4727 1.0343 1.0343 1.2338 1.0155 1.0155 1.1012 0.9282
0.8822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.74349864
-Hartree energ DENC = -78016.65983328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15817610
PAW double counting = 82583.35102394 -82186.84081607
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5287.96153136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48071514 eV
energy without entropy = -846.49231104 energy(sigma->0) = -846.48458044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1100756E-02 (-0.2288892E-04)
number of electron 559.9999822 magnetization
augmentation part 41.6882331 magnetization
Broyden mixing:
rms(total) = 0.25797E-02 rms(broyden)= 0.25779E-02
rms(prec ) = 0.30504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6967
5.6008 2.7982 2.4622 1.0082 1.0082 1.2065 1.2065 1.2937 1.0460 1.0460
0.8421 0.8421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.74349864
-Hartree energ DENC = -78017.88513232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15314404
PAW double counting = 82565.83937385 -82169.33003902
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5286.73142797
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48181590 eV
energy without entropy = -846.49341179 energy(sigma->0) = -846.48568120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.6501396E-03 (-0.3119584E-05)
number of electron 559.9999822 magnetization
augmentation part 41.6885808 magnetization
Broyden mixing:
rms(total) = 0.14065E-02 rms(broyden)= 0.14063E-02
rms(prec ) = 0.18063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8491
6.7587 3.1175 2.4914 2.4914 0.9708 0.9708 1.1920 1.1920 0.8825 1.0254
1.0254 0.9599 0.9599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.74349864
-Hartree energ DENC = -78018.51438384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14967862
PAW double counting = 82555.34308818 -82158.83385737
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5286.09925715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48246604 eV
energy without entropy = -846.49406193 energy(sigma->0) = -846.48633134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.6160547E-03 (-0.4259376E-05)
number of electron 559.9999822 magnetization
augmentation part 41.6889313 magnetization
Broyden mixing:
rms(total) = 0.71624E-03 rms(broyden)= 0.71544E-03
rms(prec ) = 0.88137E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8444
7.0565 3.3815 2.5810 2.4719 0.9857 0.9857 1.1910 1.1910 1.0271 1.0271
1.0937 1.0937 0.8679 0.8679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.74349864
-Hartree energ DENC = -78019.28986994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14668134
PAW double counting = 82548.70160315 -82152.19328389
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5285.32047828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48308209 eV
energy without entropy = -846.49467799 energy(sigma->0) = -846.48694739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.1094651E-03 (-0.3231672E-05)
number of electron 559.9999822 magnetization
augmentation part 41.6886729 magnetization
Broyden mixing:
rms(total) = 0.63870E-03 rms(broyden)= 0.63753E-03
rms(prec ) = 0.72341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8159
7.3325 3.5714 2.7907 2.4780 1.2457 1.2457 0.9816 0.9816 1.2236 0.9226
0.9226 1.0071 1.0071 0.8425 0.6862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.74349864
-Hartree energ DENC = -78019.46230099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14936538
PAW double counting = 82550.33688575 -82153.82882851
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5285.15057871
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48319156 eV
energy without entropy = -846.49478745 energy(sigma->0) = -846.48705686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4667520E-04 (-0.3336447E-06)
number of electron 559.9999822 magnetization
augmentation part 41.6887819 magnetization
Broyden mixing:
rms(total) = 0.56012E-03 rms(broyden)= 0.56007E-03
rms(prec ) = 0.60923E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8272
7.4397 3.7989 2.8090 2.4560 1.7276 0.9698 0.9698 1.2247 1.2247 0.9590
0.9590 1.0556 1.0556 0.8553 0.8653 0.8653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.74349864
-Hartree energ DENC = -78019.52569536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14953052
PAW double counting = 82549.34035633 -82152.83125021
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5285.08844504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48323823 eV
energy without entropy = -846.49483413 energy(sigma->0) = -846.48710353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2357424E-04 (-0.2176974E-06)
number of electron 559.9999822 magnetization
augmentation part 41.6888185 magnetization
Broyden mixing:
rms(total) = 0.25702E-03 rms(broyden)= 0.25692E-03
rms(prec ) = 0.29126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8956
7.7816 4.6272 2.9353 2.4987 2.2571 0.9841 0.9841 1.1539 1.1539 1.1213
1.0486 1.0486 0.9911 0.8493 0.8493 0.9705 0.9705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.74349864
-Hartree energ DENC = -78019.57492456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15005894
PAW double counting = 82551.55335020 -82155.04360350
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5285.04040841
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48326181 eV
energy without entropy = -846.49485770 energy(sigma->0) = -846.48712711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9071795E-05 (-0.1575968E-06)
number of electron 559.9999822 magnetization
augmentation part 41.6888185 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46102.74349864
-Hartree energ DENC = -78019.63012173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.15082995
PAW double counting = 82552.20540191 -82155.69538947
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5284.98625706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48327088 eV
energy without entropy = -846.49486677 energy(sigma->0) = -846.48713618
--------------------------------------------------------------------------------------------------------
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 -90.3377 2 -90.3174 3 -90.2360 4 -89.9607 5 -90.0986
6 -90.2328 7 -90.4178 8 -90.2025 9 -90.2584 10 -90.2736
11 -89.9345 12 -90.4701 13 -90.2206 14 -90.3483 15 -90.4748
16 -90.2991 17 -91.2194 18 -89.9742 19 -90.4255 20 -90.2042
21 -90.5014 22 -90.2614 23 -90.1886 24 -90.7040 25 -89.9549
26 -90.5956 27 -90.1986 28 -91.2394 29 -90.8320 30 -90.5966
31 -90.7118 32 -75.4475 33 -76.3600 34 -76.1665 35 -76.0402
36 -76.4589 37 -76.1501 38 -76.1580 39 -75.9540 40 -76.0700
41 -76.2982 42 -76.0793 43 -75.7643 44 -76.2170 45 -76.3556
46 -76.2199 47 -76.7748 48 -75.4744 49 -76.0113 50 -76.1172
51 -76.1761 52 -76.4295 53 -76.2171 54 -76.1741 55 -76.2124
56 -76.0588 57 -76.3412 58 -76.0600 59 -76.3584 60 -76.1404
61 -76.0904 62 -76.5835 63 -75.4770 64 -76.5270 65 -76.1481
66 -76.9631 67 -76.5106 68 -76.4523 69 -76.1319 70 -76.6592
71 -76.0811 72 -76.3992 73 -76.0654 74 -76.5825 75 -76.2920
76 -76.7859 77 -76.3082 78 -76.3720 79 -75.4994 80 -76.1342
81 -76.1027 82 -76.5640 83 -76.4957 84 -76.2605 85 -76.1755
86 -76.9746 87 -76.0578 88 -76.5667 89 -76.0485 90 -76.5286
91 -76.1978 92 -76.3180 93 -76.2065 94 -76.3716 95 -76.5617
96 -76.5261 97 -76.3990 98 -76.3798 99 -76.0351 100 -76.2970
101 -74.5438 102 -38.9346 103 -40.6664 104 -38.9702 105 -40.6246
106 -38.9478 107 -40.7130 108 -38.9748 109 -40.6964 110 -40.4807
111 -40.3635 112 -40.6388 113 -40.2548 114 -40.1003 115 -40.4670
116 -38.9635 117 -38.4846
E-fermi : -1.1765 XC(G=0): -6.1374 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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254 -3.2116 2.00000
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256 -3.1700 2.00000
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259 -3.0980 2.00000
260 -3.0952 2.00000
261 -3.0703 2.00000
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263 -3.0219 2.00000
264 -3.0052 2.00000
265 -2.9951 2.00000
266 -2.9786 2.00000
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269 -2.8584 2.00000
270 -2.8232 2.00000
271 -2.7734 2.00000
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276 -2.5657 2.00000
277 -2.5111 2.00000
278 -2.5013 2.00000
279 -2.4337 2.00000
280 -1.3449 2.00004
281 2.5122 -0.00000
282 3.1249 -0.00000
283 3.6174 -0.00000
284 4.0048 -0.00000
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286 4.4601 0.00000
287 4.4944 0.00000
288 4.5336 0.00000
289 4.6047 0.00000
290 4.8300 0.00000
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292 5.0153 0.00000
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295 5.2245 0.00000
296 5.2802 0.00000
297 5.3445 0.00000
298 5.3860 0.00000
299 5.4535 0.00000
300 5.5134 0.00000
301 5.6086 0.00000
302 5.6447 0.00000
303 5.7115 0.00000
304 5.7440 0.00000
305 5.8350 0.00000
306 5.8753 0.00000
307 5.9493 0.00000
308 6.0155 0.00000
309 6.0603 0.00000
310 6.1026 0.00000
311 6.1979 0.00000
312 6.2094 0.00000
313 6.2262 0.00000
314 6.2431 0.00000
315 6.3139 0.00000
316 6.3349 0.00000
317 6.3594 0.00000
318 6.4090 0.00000
319 6.4131 0.00000
320 6.4614 0.00000
321 6.5184 0.00000
322 6.5586 0.00000
323 6.5931 0.00000
324 6.6123 0.00000
325 6.6254 0.00000
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327 6.6565 0.00000
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331 6.8040 0.00000
332 6.8231 0.00000
333 6.8674 0.00000
334 6.8817 0.00000
335 6.9043 0.00000
336 6.9289 0.00000
337 6.9735 0.00000
338 7.0100 0.00000
339 7.0613 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.213 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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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 57698.87894 57562.42380-69158.74779 -39.09060 399.39038 -169.15352
Hartree 67619.75298 67263.69698-56863.71387 12.30293 443.82046 -110.25836
E(xc) -2611.13918 -2609.86734 -2611.22417 0.71252 -0.16594 -0.48902
Local ************************118116.59732 43.11735 -865.02956 245.22727
n-local -800.89440 -794.53774 -781.81160 -10.18562 -4.90353 1.22332
augment 335.13792 332.23533 329.96628 0.16406 1.93778 1.99318
Kinetic 10528.87448 10481.61245 10444.34795 1.21626 29.48399 28.33402
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8073502 -22.7261719 -40.9886908 8.2369010 4.5335885 -3.1231047
in kB -11.3851118 -16.3683352 -29.5217617 5.9325590 3.2652792 -2.2493901
external PRESSURE = -19.0917363 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
-----------------------------------------------------------------------------------------------
0.476E+01 0.112E+02 0.734E+02 -.427E+01 -.103E+02 -.734E+02 -.465E+00 -.757E+00 -.135E-01 -.555E-04 -.105E-03 -.225E-03
0.239E+01 0.782E+01 0.231E+03 -.255E+01 -.761E+01 -.231E+03 0.812E-01 -.260E+00 -.303E+00 0.956E-05 -.396E-04 0.195E-03
0.467E+02 0.574E+02 -.454E+03 -.463E+02 -.585E+02 0.454E+03 -.452E+00 0.109E+01 -.266E+00 0.535E-04 -.190E-03 0.405E-03
0.238E+01 -.911E+01 0.508E+03 -.271E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.147E+01 -.126E-04 -.356E-04 0.194E-03
0.175E+02 -.110E+01 -.768E+02 -.147E+02 0.233E+01 0.774E+02 -.289E+01 -.730E+00 -.120E+01 -.975E-04 -.292E-04 -.349E-03
0.818E+01 0.279E+00 0.375E+03 -.800E+01 -.971E-01 -.376E+03 -.195E+00 -.162E+00 0.296E+00 -.300E-04 -.604E-04 0.468E-03
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0.276E+02 -.674E+02 -.455E+03 -.299E+02 0.661E+02 0.454E+03 0.228E+01 0.130E+01 0.163E+01 -.192E-04 0.248E-03 0.660E-03
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0.793E+02 0.887E+02 -.860E+03 -.825E+02 -.720E+02 0.890E+03 0.319E+01 -.168E+02 -.306E+02 0.156E-03 -.341E-03 0.602E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.132E-04 0.628E-04 -.181E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.287E-05 -.497E-04 -.197E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.219E-04 -.445E-04 -.744E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.154E-04 -.138E-04 0.945E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.215E-04 0.705E-04 -.119E-03
-.326E+02 0.398E+02 -.274E+02 0.383E+02 -.429E+02 0.229E+02 -.567E+01 0.310E+01 0.440E+01 0.323E-04 -.523E-04 -.171E-05
0.450E+02 0.552E+02 -.961E+02 -.508E+02 -.599E+02 0.929E+02 0.578E+01 0.470E+01 0.330E+01 -.216E-04 -.793E-04 0.390E-04
0.469E+02 -.763E+02 -.146E+03 -.518E+02 0.829E+02 0.146E+03 0.494E+01 -.663E+01 0.481E+00 -.867E-04 -.416E-04 0.113E-03
-.241E+02 0.750E+02 -.162E+03 0.265E+02 -.829E+02 0.163E+03 -.238E+01 0.779E+01 -.485E+00 0.197E-04 0.259E-04 0.254E-03
0.366E+02 -.351E-01 -.194E+03 -.413E+02 -.289E+01 0.200E+03 0.487E+01 0.290E+01 -.599E+01 -.115E-06 0.256E-04 0.284E-03
-.915E+02 -.975E+01 -.153E+03 0.993E+02 0.109E+02 0.153E+03 -.804E+01 -.103E+01 -.348E+00 -.311E-04 0.204E-04 0.164E-03
-.612E+02 -.315E+01 -.150E+03 0.708E+02 0.120E+01 0.153E+03 -.843E+01 0.179E+01 -.283E+01 -.129E-03 0.224E-04 0.124E-03
0.259E+02 -.416E+02 -.780E+02 -.265E+02 0.427E+02 0.716E+02 0.599E+00 -.106E+01 0.746E+01 -.825E-04 0.564E-04 0.284E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.483E+02 0.100E+03 0.320E-13 0.220E-12 0.347E-11 0.135E+03 0.483E+02 -.100E+03 -.294E-03 0.363E-03 0.258E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.022609 0.093988 0.048742
3.62532 1.19678 7.19420 -0.073392 -0.052834 -0.087390
2.93319 0.84849 14.25187 -0.024355 -0.009361 -0.057320
0.96230 3.86229 3.50492 -0.005601 -0.034703 -0.034208
0.89405 3.71081 10.83523 -0.087670 0.505534 -0.597973
3.40850 3.60253 5.35461 -0.015004 0.019475 -0.092625
3.35144 3.37169 12.56118 -0.092811 -0.086134 -0.032898
1.23929 6.13935 8.94711 -0.103562 -0.191918 0.211657
3.68274 6.07182 7.18273 -0.026312 -0.000385 0.026841
3.26975 5.74245 14.49744 0.046586 0.069355 -0.003208
1.08982 8.71998 3.43246 -0.000796 -0.011322 -0.050424
0.84398 8.52481 10.85858 0.492348 -0.290105 0.030331
3.48793 8.48349 5.35145 -0.014250 -0.032636 -0.098271
3.37019 8.15807 12.63826 -0.070288 0.041675 -0.038029
6.07189 1.67656 9.05853 0.019844 -0.050406 -0.219765
8.45604 0.95268 7.21879 0.069174 -0.032859 -0.120811
7.92032 1.20092 14.45790 0.018061 -0.002829 -0.011533
5.79779 3.58460 3.47826 0.035920 -0.018500 -0.026917
5.83046 4.12716 10.79817 -0.264412 0.860135 -0.256898
8.23616 3.37556 5.37470 0.018059 0.060492 -0.097221
8.15603 3.44746 12.55515 0.004920 -0.017304 -0.005667
6.14379 6.60354 9.02142 -0.059913 -0.076321 0.100412
8.51838 5.88055 7.14556 0.058267 0.021740 0.015260
7.99423 6.40661 15.24139 0.163174 -0.034163 -0.088282
5.86898 8.46188 3.45629 0.038129 -0.001260 -0.009044
5.73321 9.00119 10.85066 0.325919 -0.653758 0.535731
8.33456 8.27454 5.30321 0.004435 0.004211 -0.121738
8.18737 8.35486 12.75997 0.048429 -0.058070 -0.002144
9.41156 3.77541 15.24414 -0.033244 0.000910 0.082420
5.26204 2.09537 15.20086 0.039851 -0.144008 -0.082419
5.59820 4.94963 16.31806 0.114733 0.024207 -0.098690
0.68013 0.15666 2.41968 -0.009983 -0.017868 0.022243
0.77674 0.28839 10.27115 -0.096531 -0.029500 0.018191
2.92021 2.35439 6.28671 0.005178 0.003543 0.042016
2.93548 1.81509 12.92866 -0.056985 -0.075920 -0.034374
1.48725 2.62644 2.51923 0.005633 0.040154 0.014300
1.50449 2.70336 9.72062 -0.026567 -0.165859 -0.072688
4.05737 4.77897 6.27447 0.024130 -0.070832 -0.003557
3.48778 4.24120 13.93327 -0.018657 0.199744 0.147234
4.51547 3.01862 4.31122 0.027984 -0.022275 0.016554
4.35234 3.66185 11.25916 -0.432837 -0.655112 1.132457
2.15280 4.25210 4.55288 -0.035858 0.019763 0.024428
1.91840 3.96595 12.03167 0.027691 -0.009043 -0.010967
2.58763 0.69299 8.34567 0.017521 -0.004181 -0.007189
1.45380 0.69932 14.91835 -0.012734 -0.036972 -0.057962
0.11914 1.41836 7.87318 -0.027793 0.023863 -0.010661
8.72619 2.25903 15.43337 0.001274 0.053167 -0.012832
0.47749 5.07869 2.56876 -0.005170 -0.016607 0.028145
0.67346 5.14452 10.10211 -0.273041 0.151287 -0.447754
2.98699 7.24018 6.28258 -0.013505 0.046391 -0.003087
3.76163 6.71501 13.26245 -0.028408 -0.198282 0.094280
1.59822 7.43957 2.49717 0.002938 0.001692 0.023813
1.38621 7.59228 9.65365 -0.053346 0.122344 -0.012165
4.09230 9.67716 6.28416 0.020201 -0.022783 0.029427
3.65668 9.19983 13.84973 -0.045889 0.046997 0.016408
4.62673 7.89546 4.34654 0.010626 0.003528 0.035710
4.26854 8.48829 11.32903 0.225090 -0.036151 -0.116244
2.25809 9.11915 4.50065 -0.015049 0.026011 0.036225
1.81726 8.38120 12.16893 0.007652 -0.042121 -0.009195
2.68258 5.63446 8.39551 0.061383 0.018386 -0.063197
0.26254 6.26723 7.65904 -0.011561 0.059189 -0.075563
9.01150 5.24735 15.92151 0.050103 -0.022704 -0.039795
5.41966 9.63397 2.44706 0.011476 -0.016301 0.015781
5.59094 0.79048 10.34187 0.074267 -0.050269 0.246762
7.94797 1.90773 6.00750 -0.025212 0.020517 0.047076
7.64353 1.96241 13.02875 0.021522 0.004675 0.043901
6.32127 2.31611 2.53522 -0.017232 0.024212 0.012679
6.40232 3.17232 9.60885 0.077111 -0.053709 0.199171
8.54868 4.34355 6.64167 -0.012798 -0.087126 -0.028659
8.98377 4.18104 13.72389 0.051462 0.041239 0.017912
9.48451 3.21744 4.35364 0.048392 -0.034018 0.006348
9.20524 3.18990 11.41077 1.111912 -0.324194 -1.761158
6.96219 3.95791 4.55639 -0.038484 0.012334 0.020185
6.86520 4.25140 12.04974 0.011426 0.015612 0.017728
7.37668 0.95853 8.42851 -0.090695 0.027285 0.087200
6.49961 0.98187 15.26010 0.017215 -0.136964 -0.063575
4.93530 1.82047 7.91530 0.076689 0.017085 0.093011
3.81740 1.43287 15.50597 -0.016543 0.041941 -0.047631
5.38295 4.77343 2.47535 -0.005151 -0.004428 -0.002576
5.71103 5.65066 10.26152 -0.204684 0.055978 -0.332564
8.03299 6.78748 5.88898 -0.032416 0.037806 0.007922
8.18929 7.01268 13.71176 0.091180 0.028025 -0.005327
6.36138 7.17899 2.51733 0.011353 0.020411 0.016562
6.30128 8.10329 9.62575 -0.004142 0.122506 -0.047630
8.65088 9.21306 6.59520 0.011424 -0.020652 0.026814
8.62367 9.54241 13.91755 0.012840 0.079819 0.001565
9.58184 8.14126 4.28272 0.058088 -0.027102 0.021608
9.10970 8.08260 11.38462 -0.706924 0.489595 1.667251
7.06457 8.87128 4.48811 -0.052748 0.041047 0.004055
6.74022 8.83812 12.16267 0.039873 -0.003831 0.039900
7.54638 6.06967 8.42733 -0.026923 -0.007927 0.002418
6.57519 5.62432 15.19504 -0.040292 -0.234602 -0.211338
5.05150 6.64868 7.82851 0.010338 0.021541 -0.039132
4.18257 5.71598 15.88833 0.185083 -0.081268 0.104222
5.44496 3.33189 16.20680 0.223692 0.129908 -0.033244
5.27254 2.60505 13.63146 -0.059631 -0.098813 -0.071280
8.08855 7.58827 16.37185 -0.066378 -0.043203 -0.039263
1.18797 3.56315 15.75942 0.067703 0.019705 -0.021719
1.77915 6.31969 14.82210 0.095764 -0.026955 0.032639
6.30797 5.09039 17.81898 -0.168581 0.315961 -0.386677
4.00997 6.21817 18.45940 -1.878238 0.597155 -0.297830
0.98784 1.10046 2.51593 0.003483 -0.014918 -0.014715
1.92887 2.91052 1.70251 0.007627 -0.015284 -0.007340
0.91756 5.97300 2.56970 0.010267 0.009559 -0.012571
2.02938 7.68826 1.66312 0.000584 -0.016448 0.003110
5.75480 0.82636 2.53414 0.003840 -0.013341 -0.029288
6.69750 2.58163 1.68004 0.000246 -0.011268 -0.000053
5.75744 5.69562 2.54052 0.013512 0.016519 -0.012599
6.75099 7.43171 1.66419 0.004571 -0.020310 0.002911
5.99571 2.20298 13.10050 0.002038 -0.020127 -0.047291
0.77450 0.13594 14.49938 -0.046293 -0.014458 0.008579
7.49771 8.35583 16.28479 0.035862 -0.023244 0.006226
1.45233 2.62140 15.80310 0.018808 -0.017830 0.005641
1.22171 5.95759 15.53450 0.183502 -0.026920 0.121447
7.27798 5.21717 17.82429 -0.235342 0.089465 -0.077258
4.90270 6.03659 18.72572 1.172002 -0.155386 0.132360
3.98655 6.34610 17.47313 -0.008779 0.028301 1.055612
-----------------------------------------------------------------------------------
total drift: 0.032988 0.077893 0.045740
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4832708789 eV
energy without entropy= -846.4948667733 energy(sigma->0) = -846.48713618
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.505 2.125
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.606 0.932 0.478 2.016
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.960 0.486 2.065
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 0.984 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 0.475 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 0.559 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.947 0.471 2.038
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 0.475 2.057
30 0.630 0.987 0.504 2.121
31 0.618 0.946 0.471 2.035
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 2.980 0.006 4.221
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 4.219
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 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.235 2.986 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 3.000 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.989 0.005 4.226
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 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.242
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 2.974 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 2.950 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 2.990 0.006 4.237
93 1.231 3.007 0.005 4.242
94 1.235 2.972 0.005 4.212
95 1.234 3.001 0.005 4.240
96 1.245 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 2.950 0.010 4.203
101 1.245 2.957 0.015 4.217
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 0.170
117 0.148 0.006 0.000 0.154
--------------------------------------------------
tot 108.12 239.35 16.12 363.60
total amount of memory used by VASP MPI-rank0 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1080.240
User time (sec): 892.084
System time (sec): 188.156
Elapsed time (sec): 1080.810
Maximum memory used (kb): 941500.
Average memory used (kb): N/A
Minor page faults: 322959
Major page faults: 0
Voluntary context switches: 24003