./iterations/neb0_image04_iter25_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 03:48:57
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
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 0.348 0.537- 39 1.63 43 1.64 35 1.66 41 1.68
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.591 0.619- 39 1.62 99 1.63 51 1.65 94 1.69
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 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 0.814 0.122 0.617- 66 1.64 47 1.65 76 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 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.656 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 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.542 0.217 0.650- 95 1.61 78 1.62 96 1.65 76 1.69
31 0.578 0.509 0.702- 92 1.62 95 1.62 100 1.66 94 1.76
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.187 0.552- 3 1.64 7 1.66
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 0.357 0.437 0.595- 10 1.62 7 1.63
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.68
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
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 0.378 0.688 0.564- 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 0.185 0.865 0.520- 12 1.63 14 1.64
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.925 0.539 0.679- 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 0.200 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.921 0.429 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.704 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.098 0.651- 17 1.65 30 1.69
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.662- 30 1.62 3 1.65
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 0.835 0.718 0.586- 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 0.887 0.978 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 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.669 0.579 0.652- 31 1.62 24 1.62
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.425 0.591 0.680- 10 1.69 31 1.76
95 0.559 0.346 0.693- 30 1.61 31 1.62
96 0.542 0.269 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.175 0.645 0.628- 114 0.97 10 1.63
100 0.666 0.500 0.762- 115 0.98 31 1.66
101 0.410 0.653 0.786- 116 0.99 117 1.05
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.228 0.560- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.119 0.614 0.660- 99 0.97
115 0.762 0.527 0.766- 100 0.98
116 0.498 0.610 0.797- 101 0.99
117 0.405 0.657 0.741- 101 1.05
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
0.302545920 0.087844090 0.608627440
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343839510 0.347565740 0.536833290
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.332446640 0.591382030 0.618898220
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344174890 0.838573430 0.539171400
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813537430 0.121620700 0.616757590
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836518630 0.352920890 0.535836930
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.816179710 0.656099220 0.651046320
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839605300 0.856219250 0.544619470
0.965432870 0.387072340 0.650751620
0.542280800 0.217367140 0.650457760
0.577589230 0.509320040 0.701976970
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302340300 0.186975100 0.552109130
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357297440 0.437480740 0.595305380
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196387740 0.406794150 0.513810160
0.265553040 0.071117070 0.356231120
0.150658650 0.071739540 0.637322050
0.012226590 0.145558030 0.336063180
0.896211240 0.230808570 0.658296520
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.378453080 0.687712440 0.564266520
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374994170 0.943784260 0.591380230
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185152150 0.864562020 0.519685060
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924851570 0.539202530 0.679168350
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784167610 0.200395050 0.555943450
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920562980 0.428788480 0.585905330
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704060590 0.436012370 0.514473690
0.757023620 0.098367930 0.359767150
0.667255050 0.097791620 0.650995290
0.506479600 0.186823210 0.337860890
0.393638980 0.148200510 0.662295230
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.835437230 0.718331350 0.585593020
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886552740 0.978404990 0.593520030
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691394770 0.907018050 0.519207590
0.774439330 0.622893030 0.359716800
0.669137310 0.578971590 0.652246810
0.518404930 0.682313640 0.334156250
0.425342940 0.591092580 0.679718000
0.558982520 0.345628150 0.693047180
0.541843170 0.268609440 0.583202330
0.829343170 0.778940770 0.698714090
0.121305650 0.365784590 0.673035200
0.175020930 0.644693240 0.628337350
0.665877720 0.500280790 0.762280430
0.410257730 0.653127490 0.785720000
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
0.615090540 0.227734760 0.559826340
0.081111350 0.014438270 0.619021120
0.768341690 0.857461410 0.694893460
0.148703260 0.269157630 0.674691980
0.119356460 0.613561340 0.660248100
0.762231850 0.527078630 0.765896040
0.497885380 0.609811540 0.797183850
0.405414290 0.656790270 0.741028540
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
0.30254592 0.08784409 0.60862744
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34383951 0.34756574 0.53683329
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33244664 0.59138203 0.61889822
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34417489 0.83857343 0.53917140
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81353743 0.12162070 0.61675759
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83651863 0.35292089 0.53583693
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81617971 0.65609922 0.65104632
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83960530 0.85621925 0.54461947
0.96543287 0.38707234 0.65075162
0.54228080 0.21736714 0.65045776
0.57758923 0.50932004 0.70197697
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30234030 0.18697510 0.55210913
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35729744 0.43748074 0.59530538
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19638774 0.40679415 0.51381016
0.26555304 0.07111707 0.35623112
0.15065865 0.07173954 0.63732205
0.01222659 0.14555803 0.33606318
0.89621124 0.23080857 0.65829652
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37845308 0.68771244 0.56426652
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37499417 0.94378426 0.59138023
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18515215 0.86456202 0.51968506
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92485157 0.53920253 0.67916835
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78416761 0.20039505 0.55594345
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92056298 0.42878848 0.58590533
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70406059 0.43601237 0.51447369
0.75702362 0.09836793 0.35976715
0.66725505 0.09779162 0.65099529
0.50647960 0.18682321 0.33786089
0.39363898 0.14820051 0.66229523
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83543723 0.71833135 0.58559302
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88655274 0.97840499 0.59352003
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69139477 0.90701805 0.51920759
0.77443933 0.62289303 0.35971680
0.66913731 0.57897159 0.65224681
0.51840493 0.68231364 0.33415625
0.42534294 0.59109258 0.67971800
0.55898252 0.34562815 0.69304718
0.54184317 0.26860944 0.58320233
0.82934317 0.77894077 0.69871409
0.12130565 0.36578459 0.67303520
0.17502093 0.64469324 0.62833735
0.66587772 0.50028079 0.76228043
0.41025773 0.65312749 0.78572000
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
0.61509054 0.22773476 0.55982634
0.08111135 0.01443827 0.61902112
0.76834169 0.85746141 0.69489346
0.14870326 0.26915763 0.67469198
0.11935646 0.61356134 0.66024810
0.76223185 0.52707863 0.76589604
0.49788538 0.60981154 0.79718385
0.40541429 0.65679027 0.74102854
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.94810426 0.85598092 14.25872890
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35048221 3.38679179 12.57675853
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.23946644 5.76261574 14.49934945
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35375026 8.17132785 12.63153502
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92736905 1.18511102 14.44919946
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15130522 3.43897409 12.55341613
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.95311627 6.39324075 15.25250485
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18138272 8.34327436 12.75917066
9.40748682 3.77175674 15.24560071
5.28415765 2.11809497 15.23871625
5.62821429 4.96297745 16.44569182
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94610063 1.82194521 12.93463602
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48162059 4.26295232 13.94662394
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91366498 3.96393237 12.03738001
2.58763380 0.69298749 8.34566869
1.46806610 0.69905303 14.93097704
0.11913981 1.41836402 7.87318064
8.73296911 2.24907256 15.42236022
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.68776792 6.70129008 13.21945547
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65406319 9.19653584 13.85466679
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80418180 8.42456898 12.17501529
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01204965 5.25416200 15.91133877
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64118013 1.95271349 13.02446524
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97026026 4.17825216 13.72640258
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86059169 4.24864406 12.05292498
7.37668040 0.95852859 8.42850966
6.50194673 0.95291284 15.25130934
4.93529930 1.82046514 7.91529682
3.83574419 1.44411319 15.51604071
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.14076771 6.99965054 13.71908588
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63885360 9.53389131 13.90479734
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73717189 8.83827412 12.16382927
7.54638465 6.06966901 8.42733008
6.52028807 5.64168444 15.28062955
5.05150353 6.64868245 7.82850569
4.14467772 5.75979525 15.92421579
5.44690455 3.36791129 16.23648756
5.27989324 2.61741634 13.66307756
8.08138524 7.59024812 16.36925011
1.18204107 3.56432210 15.76765329
1.70545995 6.28209723 14.72048637
6.48852558 4.87489611 17.85846198
3.99768260 6.36428326 18.40759673
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
5.99363905 2.21912038 13.11543235
0.79037495 0.14069112 14.50222871
7.48696730 8.35537837 16.27974161
1.44901215 2.62275808 15.80646781
1.16304754 5.97873804 15.46808121
7.42743106 5.13602284 17.94316734
4.85155447 5.94219879 18.67616814
3.95048657 6.39997456 17.36057951
--------------------------------------------------------------------------------------------------------
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 426163. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12097. 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 1364 (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) : 0.4232208E+04 (-0.2385997E+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 = 45912.40629726
-Hartree energ DENC = -76025.57221656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75255241
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01941518
eigenvalues EBANDS = -1927.45747769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.20848701 eV
energy without entropy = 4232.18907183 energy(sigma->0) = 4232.20201528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4660909E+04 (-0.4566286E+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 = 45912.40629726
-Hartree energ DENC = -76025.57221656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75255241
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01532313
eigenvalues EBANDS = -6588.36234597
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.70047332 eV
energy without entropy = -428.71579645 energy(sigma->0) = -428.70558103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5133167E+03 (-0.5110525E+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 = 45912.40629726
-Hartree energ DENC = -76025.57221656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75255241
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159788
eigenvalues EBANDS = -7101.67528648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.01713908 eV
energy without entropy = -942.02873696 energy(sigma->0) = -942.02100504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1229698E+02 (-0.1225001E+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 = 45912.40629726
-Hartree energ DENC = -76025.57221656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75255241
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159605
eigenvalues EBANDS = -7113.97226932
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.31412376 eV
energy without entropy = -954.32571981 energy(sigma->0) = -954.31798911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4044823E+00 (-0.4039118E+00)
number of electron 560.0000044 magnetization
augmentation part 51.8789409 magnetization
Broyden mixing:
rms(total) = 0.81125E+01 rms(broyden)= 0.81068E+01
rms(prec ) = 0.84248E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40629726
-Hartree energ DENC = -76025.57221656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75255241
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -7114.37675164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.71860608 eV
energy without entropy = -954.73020213 energy(sigma->0) = -954.72247143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081255E+03 (-0.4708791E+02)
number of electron 560.0000042 magnetization
augmentation part 42.2218547 magnetization
Broyden mixing:
rms(total) = 0.37565E+01 rms(broyden)= 0.37542E+01
rms(prec ) = 0.37892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
1.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40629726
-Hartree energ DENC = -77330.48562947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.61608650
PAW double counting = 45830.39591982 -45433.72211534
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5761.53244737
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59312172 eV
energy without entropy = -846.60471760 energy(sigma->0) = -846.59698702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4594909E+00 (-0.1433276E+01)
number of electron 560.0000044 magnetization
augmentation part 41.5478932 magnetization
Broyden mixing:
rms(total) = 0.14583E+01 rms(broyden)= 0.14581E+01
rms(prec ) = 0.14863E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
1.2759 1.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40629726
-Hartree energ DENC = -77537.01452855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.60394682
PAW double counting = 65351.74155535 -64954.70257475
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5565.89709380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13363077 eV
energy without entropy = -846.14522669 energy(sigma->0) = -846.13749608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3281183E+00 (-0.9661723E-01)
number of electron 560.0000044 magnetization
augmentation part 41.7577967 magnetization
Broyden mixing:
rms(total) = 0.59583E+00 rms(broyden)= 0.59581E+00
rms(prec ) = 0.61306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5585
1.0861 1.0861 2.5032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40629726
-Hartree energ DENC = -77634.26660548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.53269761
PAW double counting = 75283.10580100 -74886.11652063
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5472.19594917
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.80551250 eV
energy without entropy = -845.81710841 energy(sigma->0) = -845.80937780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4217838E-01 (-0.4150066E-01)
number of electron 560.0000043 magnetization
augmentation part 41.6829512 magnetization
Broyden mixing:
rms(total) = 0.85662E-01 rms(broyden)= 0.85615E-01
rms(prec ) = 0.96176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4901
2.5195 1.0339 1.0339 1.3729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40629726
-Hartree energ DENC = -77759.27541187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41317457
PAW double counting = 83103.84720608 -82707.42548314
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5352.45788394
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76333412 eV
energy without entropy = -845.77493003 energy(sigma->0) = -845.76719942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.5764689E-02 (-0.7198415E-02)
number of electron 560.0000044 magnetization
augmentation part 41.6426213 magnetization
Broyden mixing:
rms(total) = 0.60545E-01 rms(broyden)= 0.60517E-01
rms(prec ) = 0.68782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3735
2.5513 1.6222 1.0229 1.0229 0.6480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40629726
-Hartree energ DENC = -77781.97732204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.93274046
PAW double counting = 82678.22855048 -82281.77081624
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5330.31731563
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76909881 eV
energy without entropy = -845.78069472 energy(sigma->0) = -845.77296411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.8635153E-03 (-0.6483443E-03)
number of electron 560.0000044 magnetization
augmentation part 41.6544521 magnetization
Broyden mixing:
rms(total) = 0.34595E-01 rms(broyden)= 0.34592E-01
rms(prec ) = 0.43483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
2.5167 2.2192 1.0247 1.0247 1.0041 1.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40629726
-Hartree energ DENC = -77793.12111324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04747563
PAW double counting = 82471.43900003 -82074.90342669
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5319.36523519
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76823529 eV
energy without entropy = -845.77983121 energy(sigma->0) = -845.77210060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.2615912E-04 (-0.6810628E-03)
number of electron 560.0000043 magnetization
augmentation part 41.6549439 magnetization
Broyden mixing:
rms(total) = 0.11725E-01 rms(broyden)= 0.11713E-01
rms(prec ) = 0.21179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4956
2.9357 2.5178 1.1418 1.1418 0.9070 0.9125 0.9125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40629726
-Hartree energ DENC = -77810.86175108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19559696
PAW double counting = 82146.02325111 -81749.41963911
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5301.84073118
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76820913 eV
energy without entropy = -845.77980505 energy(sigma->0) = -845.77207444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.2434476E-02 (-0.4418140E-03)
number of electron 560.0000043 magnetization
augmentation part 41.6597692 magnetization
Broyden mixing:
rms(total) = 0.13531E-01 rms(broyden)= 0.13526E-01
rms(prec ) = 0.17853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
3.1105 2.5468 1.1524 1.1524 1.1460 1.1460 0.8851 0.8851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40629726
-Hartree energ DENC = -77824.25115901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27121187
PAW double counting = 82039.73308998 -81643.08057132
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5288.57827929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.77064361 eV
energy without entropy = -845.78223953 energy(sigma->0) = -845.77450891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3716715E-02 (-0.3116568E-03)
number of electron 560.0000044 magnetization
augmentation part 41.6591978 magnetization
Broyden mixing:
rms(total) = 0.94259E-02 rms(broyden)= 0.94166E-02
rms(prec ) = 0.12362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5940
3.4285 2.4340 2.1824 1.1748 1.1748 0.9132 1.0242 1.0073 1.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40629726
-Hartree energ DENC = -77832.34007861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29943837
PAW double counting = 82087.64413883 -81690.99055547
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5280.52236761
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.77436032 eV
energy without entropy = -845.78595624 energy(sigma->0) = -845.77822563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4546318E-02 (-0.1318614E-03)
number of electron 560.0000043 magnetization
augmentation part 41.6573114 magnetization
Broyden mixing:
rms(total) = 0.41054E-02 rms(broyden)= 0.40989E-02
rms(prec ) = 0.58351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6987
4.6995 2.7450 2.4889 1.0967 1.0967 1.0793 1.0793 0.9086 0.9086 0.8845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40629726
-Hartree energ DENC = -77841.24109941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33445716
PAW double counting = 82183.80845448 -81787.16301194
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5271.65277111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.77890664 eV
energy without entropy = -845.79050256 energy(sigma->0) = -845.78277195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2156702E-02 (-0.3954764E-04)
number of electron 560.0000043 magnetization
augmentation part 41.6561825 magnetization
Broyden mixing:
rms(total) = 0.38260E-02 rms(broyden)= 0.38249E-02
rms(prec ) = 0.45184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7143
5.2941 2.8141 2.4741 1.0285 1.0285 1.0390 1.0390 1.1887 1.1291 0.8889
0.9339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40629726
-Hartree energ DENC = -77845.55347874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34010332
PAW double counting = 82198.00196308 -81801.36005654
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5267.34465864
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78106334 eV
energy without entropy = -845.79265926 energy(sigma->0) = -845.78492865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1068814E-02 (-0.2677672E-04)
number of electron 560.0000044 magnetization
augmentation part 41.6562276 magnetization
Broyden mixing:
rms(total) = 0.27052E-02 rms(broyden)= 0.27029E-02
rms(prec ) = 0.31629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7182
5.6531 2.8139 2.4568 1.3399 1.3399 0.9962 0.9962 1.1820 1.0628 1.0628
0.8577 0.8577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40629726
-Hartree energ DENC = -77846.83301201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33648116
PAW double counting = 82185.28579125 -81788.64458787
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5266.06186887
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78213216 eV
energy without entropy = -845.79372808 energy(sigma->0) = -845.78599746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2598
total energy-change (2. order) :-0.7162606E-03 (-0.3486693E-05)
number of electron 560.0000043 magnetization
augmentation part 41.6565468 magnetization
Broyden mixing:
rms(total) = 0.13875E-02 rms(broyden)= 0.13872E-02
rms(prec ) = 0.17630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8632
6.8449 3.1776 2.5061 2.5061 1.1901 1.1901 1.0531 1.0531 0.8840 0.9479
0.9479 0.9601 0.9601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40629726
-Hartree energ DENC = -77847.51305333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33306722
PAW double counting = 82175.14804562 -81778.50718160
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5265.37879050
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78284842 eV
energy without entropy = -845.79444434 energy(sigma->0) = -845.78671372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5956712E-03 (-0.3884685E-05)
number of electron 560.0000043 magnetization
augmentation part 41.6567739 magnetization
Broyden mixing:
rms(total) = 0.71471E-03 rms(broyden)= 0.71403E-03
rms(prec ) = 0.86343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8500
7.1333 3.3343 2.5714 2.4709 1.2359 1.2359 0.9810 0.9810 1.0269 1.0269
0.8695 0.8695 1.0819 1.0819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40629726
-Hartree energ DENC = -77848.25031647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33096645
PAW double counting = 82168.37228745 -81771.73233233
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5264.63911337
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78344409 eV
energy without entropy = -845.79504001 energy(sigma->0) = -845.78730940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.9494121E-04 (-0.3149233E-05)
number of electron 560.0000043 magnetization
augmentation part 41.6566173 magnetization
Broyden mixing:
rms(total) = 0.65844E-03 rms(broyden)= 0.65727E-03
rms(prec ) = 0.73973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7991
7.3146 3.4096 2.7697 2.4708 1.2748 1.2748 0.9794 0.9794 1.1196 1.1196
0.9455 0.9455 0.8918 0.8918 0.5995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40629726
-Hartree energ DENC = -77848.34901651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33276402
PAW double counting = 82170.04222867 -81773.40202911
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5264.54255027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78353903 eV
energy without entropy = -845.79513495 energy(sigma->0) = -845.78740434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4491185E-04 (-0.3009263E-06)
number of electron 560.0000043 magnetization
augmentation part 41.6567071 magnetization
Broyden mixing:
rms(total) = 0.55665E-03 rms(broyden)= 0.55661E-03
rms(prec ) = 0.60824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8178
7.4636 3.6501 2.7871 2.4442 1.5758 0.9654 0.9654 1.2305 1.2305 1.0218
1.0218 1.0688 1.0688 0.8644 0.8634 0.8634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40629726
-Hartree energ DENC = -77848.38711492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33293654
PAW double counting = 82169.29154323 -81772.65037768
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5264.50563528
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78358394 eV
energy without entropy = -845.79517986 energy(sigma->0) = -845.78744925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.2950562E-04 (-0.2697050E-06)
number of electron 560.0000043 magnetization
augmentation part 41.6567484 magnetization
Broyden mixing:
rms(total) = 0.21906E-03 rms(broyden)= 0.21886E-03
rms(prec ) = 0.25448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8956
7.8727 4.6348 2.9036 2.5013 2.1637 0.9778 0.9778 1.2401 1.2401 0.9716
0.9716 1.0034 1.0034 1.0290 1.0290 0.8525 0.8525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40629726
-Hartree energ DENC = -77848.42357877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33322367
PAW double counting = 82171.05250324 -81774.41070616
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5264.47011961
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78361345 eV
energy without entropy = -845.79520937 energy(sigma->0) = -845.78747875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1066632E-04 (-0.1448169E-06)
number of electron 560.0000043 magnetization
augmentation part 41.6567067 magnetization
Broyden mixing:
rms(total) = 0.12404E-03 rms(broyden)= 0.12388E-03
rms(prec ) = 0.14274E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8689
7.8527 4.7715 2.8747 2.4928 2.3530 1.3305 1.3305 0.9790 0.9790 1.0501
1.0501 1.0600 1.0600 0.9787 0.9787 0.8322 0.8332 0.8332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40629726
-Hartree energ DENC = -77848.46997786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33397315
PAW double counting = 82171.42944839 -81774.78743712
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5264.42469485
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78362411 eV
energy without entropy = -845.79522004 energy(sigma->0) = -845.78748942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2179979E-05 (-0.5483507E-07)
number of electron 560.0000043 magnetization
augmentation part 41.6567067 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40629726
-Hartree energ DENC = -77848.48502055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33421095
PAW double counting = 82171.80673282 -81775.16484781
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5264.40976588
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78362629 eV
energy without entropy = -845.79522222 energy(sigma->0) = -845.78749160
--------------------------------------------------------------------------------------------------------
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 -90.2790 2 -90.2819 3 -90.1982 4 -89.9547 5 -90.0442
6 -90.2133 7 -90.3641 8 -90.1702 9 -90.2285 10 -90.2481
11 -89.9282 12 -90.4019 13 -90.2012 14 -90.2716 15 -90.4260
16 -90.2636 17 -91.1786 18 -89.9682 19 -90.3559 20 -90.1849
21 -90.4487 22 -90.2191 23 -90.1601 24 -90.7168 25 -89.9480
26 -90.5397 27 -90.1796 28 -91.2141 29 -90.8125 30 -90.6339
31 -91.0564 32 -75.4468 33 -76.2752 34 -76.1387 35 -75.9772
36 -76.4602 37 -76.0915 38 -76.1330 39 -75.8380 40 -76.0574
41 -76.1993 42 -76.0663 43 -75.6881 44 -76.1715 45 -76.2883
46 -76.1743 47 -76.7405 48 -75.4747 49 -75.9681 50 -76.0929
51 -76.0822 52 -76.4303 53 -76.1987 54 -76.1470 55 -76.1657
56 -76.0459 57 -76.2827 58 -76.0466 59 -76.3172 60 -76.1055
61 -76.0609 62 -76.5703 63 -75.4755 64 -76.4671 65 -76.1215
66 -76.9029 67 -76.5111 68 -76.4005 69 -76.1063 70 -76.5965
71 -76.0685 72 -76.3431 73 -76.0523 74 -76.5336 75 -76.2492
76 -76.7139 77 -76.2664 78 -76.2815 79 -75.5003 80 -76.0824
81 -76.0798 82 -76.5340 83 -76.4958 84 -76.2156 85 -76.1478
86 -76.9349 87 -76.0454 88 -76.5179 89 -76.0352 90 -76.4721
91 -76.1618 92 -76.4551 93 -76.1712 94 -76.2336 95 -76.6066
96 -76.4136 97 -76.3427 98 -76.3437 99 -76.0053 100 -76.5502
101 -74.7212 102 -38.9344 103 -40.6718 104 -38.9709 105 -40.6290
106 -38.9469 107 -40.7172 108 -38.9756 109 -40.6999 110 -40.3743
111 -40.2992 112 -40.5794 113 -40.2083 114 -40.0799 115 -40.6977
116 -38.8058 117 -38.0733
E-fermi : -1.2916 XC(G=0): -6.1440 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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258 -3.0890 2.00000
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260 -3.0509 2.00000
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263 -3.0013 2.00000
264 -2.9765 2.00000
265 -2.9629 2.00000
266 -2.9552 2.00000
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268 -2.8518 2.00000
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270 -2.7928 2.00000
271 -2.7872 2.00000
272 -2.7198 2.00000
273 -2.6816 2.00000
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275 -2.5650 2.00000
276 -2.5253 2.00000
277 -2.5025 2.00000
278 -2.4361 2.00000
279 -2.4273 2.00000
280 -1.4601 2.00024
281 2.4174 -0.00000
282 3.1160 -0.00000
283 3.3173 -0.00000
284 3.7034 -0.00000
285 4.3386 0.00000
286 4.4490 0.00000
287 4.4723 0.00000
288 4.4861 0.00000
289 4.5442 0.00000
290 4.6581 0.00000
291 4.8282 0.00000
292 4.8954 0.00000
293 5.1602 0.00000
294 5.1927 0.00000
295 5.2376 0.00000
296 5.2970 0.00000
297 5.3377 0.00000
298 5.3656 0.00000
299 5.4170 0.00000
300 5.4638 0.00000
301 5.5737 0.00000
302 5.6473 0.00000
303 5.6744 0.00000
304 5.7219 0.00000
305 5.7656 0.00000
306 5.8494 0.00000
307 5.9206 0.00000
308 6.0162 0.00000
309 6.0278 0.00000
310 6.0989 0.00000
311 6.2044 0.00000
312 6.2301 0.00000
313 6.2369 0.00000
314 6.2520 0.00000
315 6.2964 0.00000
316 6.3255 0.00000
317 6.3653 0.00000
318 6.3882 0.00000
319 6.4022 0.00000
320 6.4327 0.00000
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322 6.5520 0.00000
323 6.5929 0.00000
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331 6.8180 0.00000
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333 6.8688 0.00000
334 6.8890 0.00000
335 6.9179 0.00000
336 6.9374 0.00000
337 6.9681 0.00000
338 7.0036 0.00000
339 7.0686 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8783 2.00000
3 -21.7839 2.00000
4 -21.7411 2.00000
5 -21.6731 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
19.207 26.802 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.802 37.406 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.283 -0.000 -0.000 7.987 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.987
-0.004 -0.005 7.987 -0.000 0.000 14.906 -0.001 0.000
-0.001 -0.001 -0.000 7.987 -0.000 -0.001 14.906 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.906
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.199 0.014 0.076 -0.081 -0.007 -0.034
-7.078 3.882 -0.118 -0.009 -0.043 0.047 0.004 0.019
0.199 -0.118 5.980 0.060 -0.120 -1.969 -0.016 0.046
0.014 -0.009 0.060 6.441 0.021 -0.016 -2.147 -0.009
0.076 -0.043 -0.120 0.021 5.978 0.046 -0.009 -1.965
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-0.034 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57477.90598 57446.33192-69012.02016 -30.99540 377.65256 -140.78552
Hartree 67446.98460 67150.29948-56748.72980 17.22515 422.25551 -91.67131
E(xc) -2610.27494 -2608.87388 -2610.17831 0.64124 -0.11310 -0.40390
Local ************************117856.36288 27.29349 -819.04020 198.74050
n-local -801.05167 -794.38852 -781.70384 -9.78410 -5.23679 1.26342
augment 335.36988 331.84088 329.86496 0.48098 1.82572 1.87332
Kinetic 10528.95731 10474.35737 10438.53649 6.35364 27.32477 25.67718
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.9131276 -24.2426858 -44.2705938 11.2150018 4.6684713 -5.3063156
in kB -15.7827469 -17.4605917 -31.8855250 8.0775113 3.3624274 -3.8218294
external PRESSURE = -21.7096212 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.585E+02 0.266E+02 -.929E+03 0.395E+02 -.433E+02 0.954E+03 0.184E+02 0.174E+02 -.242E+02 -.912E-04 0.611E-04 0.776E-03
0.125E+03 -.117E+03 -.762E+03 -.158E+03 0.132E+03 0.785E+03 0.324E+02 -.151E+02 -.235E+02 -.595E-03 0.297E-03 0.850E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 0.399E-05 -.237E-04 -.179E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.141E-04 -.448E-04 -.485E-04
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.168E-04 0.108E-04 0.108E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.893E-05 0.435E-04 -.861E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.416E-05 -.244E-04 0.205E-05
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.947E-05 -.524E-04 -.160E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.151E-04 -.347E-05 0.356E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.197E-05 0.515E-04 -.397E-04
-.316E+02 0.388E+02 -.271E+02 0.371E+02 -.419E+02 0.226E+02 -.557E+01 0.306E+01 0.453E+01 -.190E-05 -.251E-04 0.357E-04
0.452E+02 0.547E+02 -.956E+02 -.510E+02 -.594E+02 0.922E+02 0.576E+01 0.466E+01 0.338E+01 -.118E-05 -.386E-04 0.609E-04
0.471E+02 -.758E+02 -.146E+03 -.520E+02 0.824E+02 0.145E+03 0.495E+01 -.660E+01 0.508E+00 -.280E-04 -.541E-04 0.912E-04
-.247E+02 0.749E+02 -.162E+03 0.271E+02 -.827E+02 0.162E+03 -.240E+01 0.777E+01 -.442E+00 0.158E-04 -.922E-05 0.187E-03
0.341E+02 -.486E+01 -.195E+03 -.388E+02 0.236E+01 0.202E+03 0.480E+01 0.245E+01 -.633E+01 -.152E-04 0.253E-04 0.220E-03
-.891E+02 -.199E+02 -.156E+03 0.965E+02 0.222E+02 0.157E+03 -.782E+01 -.201E+01 -.964E+00 0.143E-05 0.272E-04 0.801E-04
-.519E+02 0.169E+02 -.148E+03 0.579E+02 -.197E+02 0.150E+03 -.658E+01 0.325E+01 -.246E+01 -.113E-03 0.407E-04 0.786E-04
0.260E+02 -.372E+02 -.898E+02 -.266E+02 0.376E+02 0.862E+02 0.671E+00 -.433E+00 0.595E+01 -.664E-04 0.565E-04 0.190E-03
-----------------------------------------------------------------------------------------------
-.130E+03 -.580E+02 0.798E+02 -.256E-12 -.398E-12 -.909E-12 0.130E+03 0.580E+02 -.798E+02 -.676E-03 0.181E-03 0.210E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.007540 0.078196 0.097155
3.62532 1.19678 7.19420 -0.074335 -0.051091 -0.057680
2.94810 0.85598 14.25873 0.052319 0.044527 0.088245
0.96230 3.86229 3.50492 -0.006540 -0.035797 -0.009657
0.89405 3.71081 10.83523 -0.042672 0.490053 -0.526357
3.40850 3.60253 5.35461 -0.015060 0.016122 -0.068059
3.35048 3.38679 12.57676 -0.023268 -0.083776 -0.160625
1.23929 6.13935 8.94711 -0.102207 -0.223662 0.220751
3.68274 6.07182 7.18273 -0.022613 -0.000461 0.046342
3.23947 5.76262 14.49935 0.251484 -0.125909 0.088658
1.08982 8.71998 3.43246 -0.001763 -0.010253 -0.027363
0.84398 8.52481 10.85858 0.353431 -0.129998 -0.034166
3.48793 8.48349 5.35145 -0.012953 -0.029765 -0.075442
3.35375 8.17133 12.63154 0.004227 0.000516 -0.023377
6.07189 1.67656 9.05853 0.012666 -0.050787 -0.191369
8.45604 0.95268 7.21879 0.076769 -0.026681 -0.091861
7.92737 1.18511 14.44920 -0.113634 0.044813 0.035882
5.79779 3.58460 3.47826 0.035289 -0.019981 -0.002363
5.83046 4.12716 10.79817 -0.339827 0.840894 -0.242901
8.23616 3.37556 5.37470 0.017418 0.054913 -0.073446
8.15131 3.43897 12.55342 0.044823 0.021528 -0.000773
6.14379 6.60354 9.02142 -0.065173 -0.078246 0.122730
8.51838 5.88055 7.14556 0.054377 0.022449 0.033435
7.95312 6.39324 15.25250 0.566405 0.269991 -0.063596
5.86898 8.46188 3.45629 0.037370 0.000082 0.013278
5.73321 9.00119 10.85066 0.287998 -0.634147 0.546183
8.33456 8.27454 5.30321 0.004001 0.005237 -0.098426
8.18138 8.34327 12.75917 0.045059 -0.079883 0.031774
9.40749 3.77176 15.24560 -0.017778 0.064673 -0.050448
5.28416 2.11809 15.23872 -0.034659 -0.387632 -0.385403
5.62821 4.96298 16.44569 -0.821382 0.028070 -1.113416
0.68013 0.15666 2.41968 -0.010655 -0.015146 0.013661
0.77674 0.28839 10.27115 -0.123372 0.005999 -0.073394
2.92021 2.35439 6.28671 0.004526 0.011421 0.027979
2.94610 1.82195 12.93464 -0.016200 -0.035984 0.040341
1.48725 2.62644 2.51923 0.006271 0.037845 0.005106
1.50449 2.70336 9.72062 -0.028989 -0.153520 -0.078195
4.05737 4.77897 6.27447 0.022614 -0.074827 -0.014196
3.48162 4.26295 13.94662 0.087592 -0.063444 0.067828
4.51547 3.01862 4.31122 0.033339 -0.021210 0.004078
4.35234 3.66185 11.25916 -0.538086 -0.661187 1.333436
2.15280 4.25210 4.55288 -0.042635 0.021090 0.011926
1.91366 3.96393 12.03738 0.040383 -0.005294 -0.029905
2.58763 0.69299 8.34567 0.027927 -0.004776 -0.025429
1.46807 0.69905 14.93098 0.055457 0.007963 -0.072877
0.11914 1.41836 7.87318 -0.039694 0.026479 -0.033489
8.73297 2.24907 15.42236 -0.061204 0.007578 0.023293
0.47749 5.07869 2.56876 -0.005974 -0.013724 0.018150
0.67346 5.14452 10.10211 -0.266444 0.161423 -0.455918
2.98699 7.24018 6.28258 -0.015078 0.050801 -0.013027
3.68777 6.70129 13.21946 0.257798 -0.061930 0.254660
1.59822 7.43957 2.49717 0.003535 -0.001871 0.015020
1.38621 7.59228 9.65365 -0.030017 0.127042 0.047078
4.09230 9.67716 6.28416 0.019510 -0.030730 0.015840
3.65406 9.19654 13.85467 0.002669 0.051798 0.026739
4.62673 7.89546 4.34654 0.015309 0.003337 0.024293
4.26854 8.48829 11.32903 0.150959 -0.020646 -0.090959
2.25809 9.11915 4.50065 -0.021574 0.025936 0.023931
1.80418 8.42457 12.17502 0.068993 -0.098424 -0.025601
2.68258 5.63446 8.39551 0.060668 0.023341 -0.071604
0.26254 6.26723 7.65904 -0.011452 0.063869 -0.078939
9.01205 5.25416 15.91134 -0.180746 -0.076485 -0.040861
5.41966 9.63397 2.44706 0.010633 -0.013699 0.007407
5.59094 0.79048 10.34187 0.080350 -0.048973 0.231046
7.94797 1.90773 6.00750 -0.027356 0.027808 0.033246
7.64118 1.95271 13.02447 0.023516 0.004488 0.024992
6.32127 2.31611 2.53522 -0.016894 0.022332 0.004113
6.40232 3.17232 9.60885 0.086257 -0.052863 0.188597
8.54868 4.34355 6.64167 -0.013220 -0.089440 -0.038559
8.97026 4.17825 13.72640 0.012978 0.008277 0.030390
9.48451 3.21744 4.35364 0.054286 -0.031623 -0.005992
9.20524 3.18990 11.41077 1.064640 -0.319261 -1.734865
6.96219 3.95791 4.55639 -0.044936 0.013754 0.007943
6.86059 4.24864 12.05292 0.071513 -0.010744 0.030581
7.37668 0.95853 8.42851 -0.085824 0.025416 0.074035
6.50195 0.95291 15.25131 -0.050372 0.299404 0.064536
4.93530 1.82047 7.91530 0.071256 0.016464 0.078981
3.83574 1.44411 15.51604 -0.061142 0.001680 -0.051644
5.38295 4.77343 2.47535 -0.006388 -0.001473 -0.012981
5.71103 5.65066 10.26152 -0.185056 0.069783 -0.344839
8.03299 6.78748 5.88898 -0.032927 0.041701 -0.002008
8.14077 6.99965 13.71909 0.038516 0.055775 -0.044533
6.36138 7.17899 2.51733 0.011654 0.016760 0.008251
6.30128 8.10329 9.62575 -0.002025 0.117153 -0.052527
8.65088 9.21306 6.59520 0.009786 -0.029235 0.012606
8.63885 9.53389 13.90480 -0.020941 0.024850 0.023428
9.58184 8.14126 4.28272 0.063713 -0.026194 0.009861
9.10970 8.08260 11.38462 -0.793053 0.366936 1.722331
7.06457 8.87128 4.48811 -0.058846 0.041089 -0.007613
6.73717 8.83827 12.16383 0.067391 -0.019972 0.030089
7.54638 6.06967 8.42733 -0.019570 -0.008771 -0.009362
6.52029 5.64168 15.28063 0.457888 0.165782 -0.531981
5.05150 6.64868 7.82851 0.004328 0.020983 -0.049970
4.14468 5.75980 15.92422 0.687070 -0.506892 0.171648
5.44690 3.36791 16.23649 -0.104012 -0.580312 -0.141390
5.27989 2.61742 13.66308 0.030727 0.010287 -0.043129
8.08139 7.59025 16.36925 -0.098716 -0.076527 -0.040440
1.18204 3.56432 15.76765 0.064045 0.002756 0.005150
1.70546 6.28210 14.72049 0.337468 0.079377 0.286405
6.48853 4.87490 17.85846 -0.677332 0.680766 0.239426
3.99768 6.36428 18.40760 0.237704 -0.000482 -1.094784
0.98784 1.10046 2.51593 0.002825 -0.016072 -0.012401
1.92887 2.91052 1.70251 0.007226 -0.015415 -0.003048
0.91756 5.97300 2.56970 0.009603 0.009422 -0.009857
2.02938 7.68826 1.66312 0.000329 -0.015245 0.006777
5.75480 0.82636 2.53414 0.003251 -0.014463 -0.027128
6.69750 2.58163 1.68004 0.000161 -0.011463 0.003618
5.75744 5.69562 2.54052 0.013252 0.016805 -0.009984
6.75099 7.43171 1.66419 0.004231 -0.019236 0.006166
5.99364 2.21912 13.11543 -0.042888 -0.026123 0.047467
0.79037 0.14069 14.50223 -0.028762 -0.013196 0.002131
7.48697 8.35538 16.27974 0.038145 -0.017174 0.016686
1.44901 2.62276 15.80647 0.014719 -0.022359 -0.000451
1.16305 5.97874 15.46808 0.074060 -0.053332 0.212625
7.42743 5.13602 17.94317 -0.424771 0.284283 -0.264805
4.85155 5.94220 18.67617 -0.523992 0.413749 -0.232937
3.95049 6.39997 17.36058 0.042759 -0.098056 2.310027
-----------------------------------------------------------------------------------
total drift: 0.084584 0.062968 0.058194
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.7836262931 eV
energy without entropy= -845.7952222156 energy(sigma->0) = -845.78749160
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.983 0.499 2.112
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.471 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.947 0.475 2.040
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.623 0.986 0.516 2.125
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.948 0.472 2.040
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.945 0.468 2.033
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.600 0.895 0.436 1.931
29 0.623 0.956 0.473 2.052
30 0.626 0.972 0.491 2.089
31 0.612 0.921 0.454 1.986
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.219
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 4.234
39 1.235 3.005 0.006 4.247
40 1.235 2.990 0.006 4.230
41 1.234 2.975 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.237 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.240 2.969 0.010 4.218
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.201
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 4.227
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.944 0.006 4.191
63 1.239 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 2.990 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 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.945 0.007 4.193
77 1.231 3.005 0.005 4.241
78 1.243 2.971 0.008 4.222
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.970 0.004 4.204
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.949 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.230 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.242 2.996 0.007 4.244
93 1.231 3.007 0.005 4.242
94 1.236 2.934 0.004 4.174
95 1.231 3.007 0.005 4.244
96 1.245 2.982 0.010 4.238
97 1.244 2.952 0.011 4.207
98 1.246 2.958 0.011 4.215
99 1.243 2.961 0.010 4.214
100 1.238 2.956 0.009 4.203
101 1.250 2.903 0.012 4.165
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 0.151 0.006 0.000 0.157
115 0.147 0.006 0.000 0.153
116 0.151 0.005 0.000 0.157
117 0.133 0.005 0.000 0.138
--------------------------------------------------
tot 108.08 239.17 16.05 363.30
total amount of memory used by VASP MPI-rank0 426163. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12097. 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): 1067.349
User time (sec): 876.993
System time (sec): 190.356
Elapsed time (sec): 1067.979
Maximum memory used (kb): 943392.
Average memory used (kb): N/A
Minor page faults: 305854
Major page faults: 0
Voluntary context switches: 23592