./iterations/neb0_image04_iter4_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 2025.06.30 20:32:25
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 1.59 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.347 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
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 0.325 0.592 0.616- 39 1.62 99 1.64 51 1.64 94 1.65
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 59 1.63 88 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 1.61 57 1.62 55 1.63 59 1.63
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 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.656 0.651- 92 1.62 97 1.64 82 1.65 62 1.68
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.855 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.68
30 0.544 0.216 0.650- 95 1.60 78 1.62 96 1.65 76 1.67
31 0.587 0.502 0.702- 100 1.57 92 1.59 95 1.60 94 2.07
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 0.187 0.552- 3 1.64 7 1.65
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.358 0.437 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 1.67
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.514- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.152 0.071 0.638- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.68
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 0.563- 14 1.61 10 1.64
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.376 0.944 0.591- 3 1.62 14 1.63
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 0.864 0.520- 12 1.63 14 1.63
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 0.923 0.538 0.679- 29 1.66 24 1.68
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 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 0.922 0.428 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.704 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.151 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 1.65
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.670 0.577 0.653- 31 1.59 24 1.62
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.408 0.601 0.678- 10 1.65 31 2.07
95 0.570 0.340 0.694- 31 1.60 30 1.60
96 0.541 0.268 0.583- 110 0.98 30 1.65
97 0.829 0.778 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.674- 113 0.98 29 1.62
99 0.167 0.645 0.627- 114 0.97 10 1.64
100 0.668 0.503 0.760- 115 0.94 31 1.57
101 0.414 0.657 0.786- 116 1.06
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.227 0.560- 96 0.98
111 0.082 0.014 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.122 0.612 0.661- 99 0.97
115 0.758 0.524 0.771- 100 0.94
116 0.495 0.609 0.808- 101 1.06
117 0.348 0.698 0.738-
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
0.303372590 0.088381990 0.608909420
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343797040 0.346808680 0.536531710
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.324582600 0.592275230 0.616194280
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344161940 0.839470590 0.539000890
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813844180 0.121183230 0.616646620
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836887430 0.352855180 0.535972680
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.816760710 0.656032890 0.650967420
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839699000 0.855373660 0.544722950
0.964906970 0.386715910 0.650977470
0.544020080 0.216366270 0.649856060
0.586656130 0.502303090 0.702308140
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.301210690 0.186858060 0.552314060
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357628910 0.437426960 0.594750380
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196773150 0.406772300 0.513553340
0.265553040 0.071117070 0.356231120
0.151851520 0.070643350 0.637521310
0.012226590 0.145558030 0.336063180
0.897041140 0.229603350 0.658249200
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.377581830 0.688071360 0.562880980
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375630060 0.944364240 0.591478710
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185254000 0.864293260 0.519531690
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.922994010 0.538290380 0.678637080
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784075850 0.200392950 0.556063810
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.921508480 0.427848610 0.585994810
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704363390 0.435592470 0.514488590
0.757023620 0.098367930 0.359767150
0.667820150 0.098099010 0.650853560
0.506479600 0.186823210 0.337860890
0.394219220 0.151042880 0.662224950
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.835245390 0.717736420 0.585651650
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886472590 0.977843660 0.593587370
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691732230 0.906555210 0.519189950
0.774439330 0.622893030 0.359716800
0.670220730 0.577021210 0.653139750
0.518404930 0.682313640 0.334156250
0.408069860 0.600872590 0.677516490
0.569541220 0.340302970 0.693699690
0.541230850 0.267503930 0.582930050
0.828552430 0.778438720 0.698505970
0.120789840 0.366372510 0.673501810
0.166861420 0.645188190 0.626931400
0.667640600 0.503003360 0.760102580
0.413656680 0.656778590 0.786019550
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
0.614590750 0.226992840 0.559619060
0.081862650 0.013818340 0.619235390
0.767519140 0.856765900 0.694578850
0.148768080 0.269919110 0.675166630
0.121508700 0.612155860 0.661309160
0.757976680 0.524120340 0.770614900
0.495397560 0.608620620 0.807838570
0.347577740 0.697501050 0.737870900
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
0.30337259 0.08838199 0.60890942
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34379704 0.34680868 0.53653171
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.32458260 0.59227523 0.61619428
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34416194 0.83947059 0.53900089
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81384418 0.12118323 0.61664662
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83688743 0.35285518 0.53597268
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81676071 0.65603289 0.65096742
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83969900 0.85537366 0.54472295
0.96490697 0.38671591 0.65097747
0.54402008 0.21636627 0.64985606
0.58665613 0.50230309 0.70230814
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30121069 0.18685806 0.55231406
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35762891 0.43742696 0.59475038
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19677315 0.40677230 0.51355334
0.26555304 0.07111707 0.35623112
0.15185152 0.07064335 0.63752131
0.01222659 0.14555803 0.33606318
0.89704114 0.22960335 0.65824920
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37758183 0.68807136 0.56288098
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37563006 0.94436424 0.59147871
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18525400 0.86429326 0.51953169
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92299401 0.53829038 0.67863708
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78407585 0.20039295 0.55606381
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92150848 0.42784861 0.58599481
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70436339 0.43559247 0.51448859
0.75702362 0.09836793 0.35976715
0.66782015 0.09809901 0.65085356
0.50647960 0.18682321 0.33786089
0.39421922 0.15104288 0.66222495
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83524539 0.71773642 0.58565165
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88647259 0.97784366 0.59358737
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69173223 0.90655521 0.51918995
0.77443933 0.62289303 0.35971680
0.67022073 0.57702121 0.65313975
0.51840493 0.68231364 0.33415625
0.40806986 0.60087259 0.67751649
0.56954122 0.34030297 0.69369969
0.54123085 0.26750393 0.58293005
0.82855243 0.77843872 0.69850597
0.12078984 0.36637251 0.67350181
0.16686142 0.64518819 0.62693140
0.66764060 0.50300336 0.76010258
0.41365668 0.65677859 0.78601955
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
0.61459075 0.22699284 0.55961906
0.08186265 0.01381834 0.61923539
0.76751914 0.85676590 0.69457885
0.14876808 0.26991911 0.67516663
0.12150870 0.61215586 0.66130916
0.75797668 0.52412034 0.77061490
0.49539756 0.60862062 0.80783857
0.34757774 0.69750105 0.73787090
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.95615960 0.86122239 14.26533504
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35006837 3.37941476 12.56969321
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.16283672 5.77131937 14.43600241
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35362408 8.18007006 12.62754037
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.93035812 1.18084817 14.44659969
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15489892 3.43833379 12.55659644
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.95877772 6.39259441 15.25065641
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18229576 8.33503466 12.76159496
9.40236229 3.76828358 15.25089185
5.30110575 2.10834217 15.22461982
5.71656506 4.89460205 16.45345037
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.93509335 1.82080473 12.93943706
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48485054 4.26242827 13.93362158
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91742054 3.96371946 12.03136331
2.58763380 0.69298749 8.34566869
1.47968980 0.68837141 14.93564524
0.11913981 1.41836402 7.87318064
8.74105592 2.23732852 15.42125162
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.67927818 6.70478751 13.18699548
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.66025951 9.20218735 13.85697394
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80517426 8.42195010 12.17142218
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
8.99394899 5.24527372 15.89889235
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64028599 1.95269303 13.02728500
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97947351 4.16909377 13.72849889
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86354227 4.24455242 12.05327405
7.37668040 0.95852859 8.42850966
6.50745324 0.95590815 15.24798893
4.93529930 1.82046514 7.91529682
3.84139823 1.47181016 15.51439422
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.13889836 6.99385335 13.72045945
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63807259 9.52842153 13.90637496
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74046020 8.83376406 12.16341601
7.54638465 6.06966901 8.42733008
6.53084526 5.62267932 15.30154906
5.05150353 6.64868245 7.82850569
3.97636330 5.85509480 15.87263952
5.54979190 3.31602104 16.25177435
5.27392660 2.60664390 13.65669867
8.07368001 7.58535599 16.36437434
1.17701485 3.57005098 15.77858488
1.62595107 6.28692018 14.68754822
6.50570365 4.90142570 17.80744001
4.03080306 6.39986075 18.41461449
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
5.98876894 2.21189087 13.11057626
0.79769586 0.13465033 14.50724856
7.47895211 8.34860109 16.27237103
1.44964378 2.63017818 15.81758775
1.18401966 5.96504259 15.49293938
7.38596732 5.10719631 18.05371928
4.82731235 5.93059408 18.92578351
3.38690872 6.79667343 17.28660333
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1356 (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) : 0.4227253E+04 (-0.2385482E+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 = 45952.23604711
-Hartree energ DENC = -76069.88202577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.04865177
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02893423
eigenvalues EBANDS = -1927.23870138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.25282236 eV
energy without entropy = 4227.22388813 energy(sigma->0) = 4227.24317762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4653588E+04 (-0.4557593E+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 = 45952.23604711
-Hartree energ DENC = -76069.88202577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.04865177
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01283535
eigenvalues EBANDS = -6580.81097912
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.33555425 eV
energy without entropy = -426.34838961 energy(sigma->0) = -426.33983271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5130149E+03 (-0.5106831E+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 = 45952.23604711
-Hartree energ DENC = -76069.88202577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.04865177
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02536217
eigenvalues EBANDS = -7093.83837812
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.35042644 eV
energy without entropy = -939.37578862 energy(sigma->0) = -939.35888050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1230327E+02 (-0.1225714E+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 = 45952.23604711
-Hartree energ DENC = -76069.88202577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.04865177
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02520576
eigenvalues EBANDS = -7106.14149081
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.65369554 eV
energy without entropy = -951.67890130 energy(sigma->0) = -951.66209746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3995968E+00 (-0.3990690E+00)
number of electron 559.9999817 magnetization
augmentation part 51.9011739 magnetization
Broyden mixing:
rms(total) = 0.81429E+01 rms(broyden)= 0.81373E+01
rms(prec ) = 0.84568E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.23604711
-Hartree energ DENC = -76069.88202577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.04865177
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02513457
eigenvalues EBANDS = -7106.54101645
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.05329238 eV
energy without entropy = -952.07842695 energy(sigma->0) = -952.06167057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1088848E+03 (-0.4744656E+02)
number of electron 559.9999850 magnetization
augmentation part 42.1946591 magnetization
Broyden mixing:
rms(total) = 0.37725E+01 rms(broyden)= 0.37702E+01
rms(prec ) = 0.38056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1303
1.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.23604711
-Hartree energ DENC = -77381.87729265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.07456470
PAW double counting = 45923.20784066 -45526.64754532
entropy T*S EENTRO = 0.02438321
eigenvalues EBANDS = -5745.90366586
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.16849716 eV
energy without entropy = -843.19288037 energy(sigma->0) = -843.17662490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5320678E+00 (-0.1451148E+01)
number of electron 559.9999851 magnetization
augmentation part 41.5446734 magnetization
Broyden mixing:
rms(total) = 0.14640E+01 rms(broyden)= 0.14638E+01
rms(prec ) = 0.14924E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
1.2747 1.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.23604711
-Hartree energ DENC = -77588.29538870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.80731093
PAW double counting = 65503.83327852 -65106.90680691
entropy T*S EENTRO = 0.02579655
eigenvalues EBANDS = -5550.05383787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.63642939 eV
energy without entropy = -842.66222594 energy(sigma->0) = -842.64502824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3514284E+00 (-0.9653221E-01)
number of electron 559.9999850 magnetization
augmentation part 41.7382063 magnetization
Broyden mixing:
rms(total) = 0.59821E+00 rms(broyden)= 0.59819E+00
rms(prec ) = 0.61577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
1.0848 1.0848 2.5041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.23604711
-Hartree energ DENC = -77689.30094591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.78433923
PAW double counting = 75587.03797672 -75190.21178500
entropy T*S EENTRO = 0.02565793
eigenvalues EBANDS = -5452.57346204
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.28500097 eV
energy without entropy = -842.31065890 energy(sigma->0) = -842.29355361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4696848E-01 (-0.4243404E-01)
number of electron 559.9999850 magnetization
augmentation part 41.6741512 magnetization
Broyden mixing:
rms(total) = 0.89725E-01 rms(broyden)= 0.89680E-01
rms(prec ) = 0.10083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4947
2.5141 1.0348 1.0348 1.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.23604711
-Hartree energ DENC = -77815.62793877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.53253060
PAW double counting = 83472.27226735 -83075.99559802
entropy T*S EENTRO = 0.02523588
eigenvalues EBANDS = -5331.39774763
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.23803249 eV
energy without entropy = -842.26326838 energy(sigma->0) = -842.24644445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.3689332E-02 (-0.7375397E-02)
number of electron 559.9999850 magnetization
augmentation part 41.6308504 magnetization
Broyden mixing:
rms(total) = 0.58931E-01 rms(broyden)= 0.58902E-01
rms(prec ) = 0.68165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3934
2.5487 1.6790 1.0269 1.0269 0.6856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.23604711
-Hartree energ DENC = -77839.98831271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.08687434
PAW double counting = 83003.79654442 -82607.49207653
entropy T*S EENTRO = 0.02541764
eigenvalues EBANDS = -5307.62338707
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.24172183 eV
energy without entropy = -842.26713947 energy(sigma->0) = -842.25019437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1666489E-02 (-0.8164094E-03)
number of electron 559.9999850 magnetization
augmentation part 41.6427767 magnetization
Broyden mixing:
rms(total) = 0.32732E-01 rms(broyden)= 0.32728E-01
rms(prec ) = 0.42587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
2.5186 2.2185 1.0216 1.0216 1.0117 1.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.23604711
-Hartree energ DENC = -77852.66989041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.21474964
PAW double counting = 82798.17427343 -82401.78557484
entropy T*S EENTRO = 0.02539734
eigenvalues EBANDS = -5295.15222860
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.24005534 eV
energy without entropy = -842.26545268 energy(sigma->0) = -842.24852112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.5645783E-03 (-0.6853305E-03)
number of electron 559.9999850 magnetization
augmentation part 41.6427938 magnetization
Broyden mixing:
rms(total) = 0.12202E-01 rms(broyden)= 0.12190E-01
rms(prec ) = 0.22304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5174
2.9952 2.5175 1.1511 1.1511 0.8921 0.9574 0.9574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.23604711
-Hartree energ DENC = -77870.11666565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.35750711
PAW double counting = 82512.95685907 -82116.50670133
entropy T*S EENTRO = 0.02537868
eigenvalues EBANDS = -5277.90908674
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.23949076 eV
energy without entropy = -842.26486944 energy(sigma->0) = -842.24795032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2030293E-02 (-0.4694763E-03)
number of electron 559.9999850 magnetization
augmentation part 41.6478479 magnetization
Broyden mixing:
rms(total) = 0.13293E-01 rms(broyden)= 0.13287E-01
rms(prec ) = 0.17797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
3.0795 2.5375 1.1729 1.1729 1.2855 1.0812 0.9148 0.9148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.23604711
-Hartree energ DENC = -77885.39808395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.44072127
PAW double counting = 82400.73025845 -82004.22704817
entropy T*S EENTRO = 0.02536231
eigenvalues EBANDS = -5262.76594905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.24152105 eV
energy without entropy = -842.26688336 energy(sigma->0) = -842.24997516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3985088E-02 (-0.3362580E-03)
number of electron 559.9999850 magnetization
augmentation part 41.6471833 magnetization
Broyden mixing:
rms(total) = 0.87392E-02 rms(broyden)= 0.87287E-02
rms(prec ) = 0.11838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
3.2951 2.5396 1.5967 1.0653 1.0653 0.8475 1.0865 1.0339 1.0339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.23604711
-Hartree energ DENC = -77893.86768751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46586061
PAW double counting = 82471.59916021 -82075.10102505
entropy T*S EENTRO = 0.02534892
eigenvalues EBANDS = -5254.32038142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.24550614 eV
energy without entropy = -842.27085506 energy(sigma->0) = -842.25395578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3112004E-02 (-0.6993325E-04)
number of electron 559.9999850 magnetization
augmentation part 41.6452532 magnetization
Broyden mixing:
rms(total) = 0.41420E-02 rms(broyden)= 0.41383E-02
rms(prec ) = 0.65797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6882
4.5869 2.7234 2.4510 1.1038 1.1038 1.0726 1.0726 0.9479 0.9479 0.8722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.23604711
-Hartree energ DENC = -77900.23099078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.49452172
PAW double counting = 82506.03441419 -82109.53971660
entropy T*S EENTRO = 0.02533619
eigenvalues EBANDS = -5247.98540096
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.24861814 eV
energy without entropy = -842.27395433 energy(sigma->0) = -842.25706354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3360700E-02 (-0.6199837E-04)
number of electron 559.9999850 magnetization
augmentation part 41.6442245 magnetization
Broyden mixing:
rms(total) = 0.34432E-02 rms(broyden)= 0.34406E-02
rms(prec ) = 0.42447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7130
5.3579 2.8313 2.4751 1.0818 1.0818 1.1537 1.1537 1.0155 1.0155 0.8843
0.7918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.23604711
-Hartree energ DENC = -77906.70651007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.50674274
PAW double counting = 82555.47139687 -82158.98177987
entropy T*S EENTRO = 0.02534213
eigenvalues EBANDS = -5241.52038875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.25197884 eV
energy without entropy = -842.27732098 energy(sigma->0) = -842.26042622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1027686E-02 (-0.1737808E-04)
number of electron 559.9999850 magnetization
augmentation part 41.6442386 magnetization
Broyden mixing:
rms(total) = 0.25088E-02 rms(broyden)= 0.25073E-02
rms(prec ) = 0.30491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6809
5.6825 2.8349 2.4514 1.4903 1.1412 1.1412 1.0177 1.0177 1.0519 0.9514
0.7371 0.6541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.23604711
-Hartree energ DENC = -77908.05991734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.50414011
PAW double counting = 82551.91132724 -82155.42277339
entropy T*S EENTRO = 0.02533630
eigenvalues EBANDS = -5240.16433754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.25300653 eV
energy without entropy = -842.27834283 energy(sigma->0) = -842.26145196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2868
total energy-change (2. order) :-0.8234306E-03 (-0.4482300E-05)
number of electron 559.9999850 magnetization
augmentation part 41.6445041 magnetization
Broyden mixing:
rms(total) = 0.16982E-02 rms(broyden)= 0.16977E-02
rms(prec ) = 0.20888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7637
6.3557 2.9685 2.4933 2.1085 0.9961 0.9961 1.1752 1.1752 1.0529 1.0529
0.8826 0.8826 0.7889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.23604711
-Hartree energ DENC = -77908.74191497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.50075665
PAW double counting = 82537.39582301 -82140.90705235
entropy T*S EENTRO = 0.02533989
eigenvalues EBANDS = -5239.48000030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.25382996 eV
energy without entropy = -842.27916985 energy(sigma->0) = -842.26227659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.6434860E-03 (-0.3311217E-05)
number of electron 559.9999850 magnetization
augmentation part 41.6447209 magnetization
Broyden mixing:
rms(total) = 0.76715E-03 rms(broyden)= 0.76662E-03
rms(prec ) = 0.97758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8587
7.3616 3.4967 2.6463 2.4490 1.0599 1.0599 1.1212 1.1212 1.1160 1.1160
0.9303 0.9303 0.8070 0.8070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.23604711
-Hartree energ DENC = -77909.38847893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.49888531
PAW double counting = 82533.47444913 -82136.98615484
entropy T*S EENTRO = 0.02534017
eigenvalues EBANDS = -5238.83173238
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.25447345 eV
energy without entropy = -842.27981361 energy(sigma->0) = -842.26292017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.2112598E-03 (-0.4209874E-05)
number of electron 559.9999850 magnetization
augmentation part 41.6447197 magnetization
Broyden mixing:
rms(total) = 0.71801E-03 rms(broyden)= 0.71669E-03
rms(prec ) = 0.79136E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8149
7.5391 3.6574 2.7040 2.4631 1.0265 1.0265 1.1762 1.1762 1.1365 1.0947
0.9216 0.9216 0.8576 0.7615 0.7615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.23604711
-Hartree energ DENC = -77909.63617627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.49950074
PAW double counting = 82531.98534476 -82135.49708591
entropy T*S EENTRO = 0.02533828
eigenvalues EBANDS = -5238.58482440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.25468471 eV
energy without entropy = -842.28002299 energy(sigma->0) = -842.26313080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.3903955E-04 (-0.7391619E-06)
number of electron 559.9999850 magnetization
augmentation part 41.6446829 magnetization
Broyden mixing:
rms(total) = 0.54585E-03 rms(broyden)= 0.54574E-03
rms(prec ) = 0.59156E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7946
7.5477 3.7093 2.7862 2.4261 1.5470 1.1824 1.1824 0.9746 0.9746 1.0375
1.0375 0.9334 0.9334 0.7750 0.8335 0.8335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.23604711
-Hartree energ DENC = -77909.66388061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.50021164
PAW double counting = 82532.37813658 -82135.88925031
entropy T*S EENTRO = 0.02533727
eigenvalues EBANDS = -5238.55849641
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.25472375 eV
energy without entropy = -842.28006101 energy(sigma->0) = -842.26316950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1959957E-04 (-0.2159955E-06)
number of electron 559.9999850 magnetization
augmentation part 41.6447227 magnetization
Broyden mixing:
rms(total) = 0.35262E-03 rms(broyden)= 0.35257E-03
rms(prec ) = 0.38682E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8622
7.7786 4.4608 2.8686 2.4794 2.0726 1.0001 1.0001 1.1129 1.1129 1.1079
1.1079 1.0233 1.0233 0.9809 0.8347 0.8463 0.8463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.23604711
-Hartree energ DENC = -77909.66674137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.50049024
PAW double counting = 82533.50579205 -82137.01636962
entropy T*S EENTRO = 0.02533700
eigenvalues EBANDS = -5238.55646974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.25474335 eV
energy without entropy = -842.28008034 energy(sigma->0) = -842.26318901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1619627E-04 (-0.2431478E-06)
number of electron 559.9999850 magnetization
augmentation part 41.6447003 magnetization
Broyden mixing:
rms(total) = 0.16001E-03 rms(broyden)= 0.15980E-03
rms(prec ) = 0.17891E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8513
7.8354 4.6589 2.8448 2.5451 2.2123 1.5302 1.0245 1.0245 1.1169 1.1169
1.0785 1.0785 0.9843 0.9843 0.9427 0.7893 0.7893 0.7674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.23604711
-Hartree energ DENC = -77909.69648317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.50116217
PAW double counting = 82534.10085551 -82137.61109708
entropy T*S EENTRO = 0.02533698
eigenvalues EBANDS = -5238.52775205
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.25475954 eV
energy without entropy = -842.28009652 energy(sigma->0) = -842.26320520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2487992E-05 (-0.5034986E-07)
number of electron 559.9999850 magnetization
augmentation part 41.6447003 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45952.23604711
-Hartree energ DENC = -77909.71980159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.50155939
PAW double counting = 82534.27973926 -82137.79009308
entropy T*S EENTRO = 0.02533693
eigenvalues EBANDS = -5238.50472104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.25476203 eV
energy without entropy = -842.28009896 energy(sigma->0) = -842.26320767
--------------------------------------------------------------------------------------------------------
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 -90.2501 2 -90.2665 3 -90.1768 4 -89.9610 5 -90.0006
6 -90.2085 7 -90.2644 8 -90.1378 9 -90.2109 10 -89.6580
11 -89.9338 12 -90.3530 13 -90.1958 14 -90.1538 15 -90.4029
16 -90.2476 17 -91.1542 18 -89.9762 19 -90.3309 20 -90.1801
21 -90.4152 22 -90.1927 23 -90.1432 24 -90.7077 25 -89.9547
26 -90.5070 27 -90.1745 28 -91.1904 29 -90.7707 30 -90.6438
31 -91.0795 32 -75.4573 33 -76.2383 34 -76.1283 35 -75.9418
36 -76.4725 37 -76.0575 38 -76.1219 39 -75.6603 40 -76.0590
41 -76.1655 42 -76.0665 43 -75.6497 44 -76.1493 45 -76.2642
46 -76.1524 47 -76.7251 48 -75.4860 49 -75.9299 50 -76.0810
51 -75.9251 52 -76.4413 53 -76.1557 54 -76.1365 55 -76.1261
56 -76.0465 57 -76.2271 58 -76.0464 59 -76.2559 60 -76.0790
61 -76.0377 62 -76.5330 63 -75.4868 64 -76.4442 65 -76.1118
66 -76.8895 67 -76.5259 68 -76.3704 69 -76.0943 70 -76.5582
71 -76.0694 72 -76.3066 73 -76.0535 74 -76.4993 75 -76.2283
76 -76.7447 77 -76.2478 78 -76.3285 79 -75.5145 80 -76.0523
81 -76.0698 82 -76.5527 83 -76.5098 84 -76.1831 85 -76.1359
86 -76.9124 87 -76.0459 88 -76.4784 89 -76.0357 90 -76.4266
91 -76.1390 92 -76.5309 93 -76.1497 94 -75.2487 95 -76.8748
96 -76.4699 97 -76.3237 98 -76.3036 99 -75.8248 100 -76.7347
101 -73.9232 102 -38.9456 103 -40.6869 104 -38.9823 105 -40.6421
106 -38.9593 107 -40.7360 108 -38.9901 109 -40.7175 110 -40.4297
111 -40.2797 112 -40.5683 113 -40.1804 114 -39.9760 115 -41.4518
116 -38.2675 117 -37.8241
E-fermi : -0.5569 XC(G=0): -6.1586 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.8299 2.00000
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260 -3.0303 2.00000
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265 -2.9452 2.00000
266 -2.8481 2.00000
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272 -2.6315 2.00000
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275 -2.4952 2.00000
276 -2.4335 2.00000
277 -2.4187 2.00000
278 -2.2940 2.00000
279 -0.7774 2.06551
280 -0.7014 1.93493
281 2.3266 -0.00000
282 3.0170 -0.00000
283 3.1053 -0.00000
284 3.2672 -0.00000
285 3.7106 -0.00000
286 4.3558 -0.00000
287 4.4255 -0.00000
288 4.4473 -0.00000
289 4.5124 -0.00000
290 4.6036 -0.00000
291 4.6655 -0.00000
292 4.8532 0.00000
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294 5.1458 0.00000
295 5.2168 0.00000
296 5.2512 0.00000
297 5.3243 0.00000
298 5.3570 0.00000
299 5.4153 0.00000
300 5.4495 0.00000
301 5.4864 0.00000
302 5.5363 0.00000
303 5.7123 0.00000
304 5.7663 0.00000
305 5.7908 0.00000
306 5.8531 0.00000
307 5.9222 0.00000
308 5.9496 0.00000
309 6.0280 0.00000
310 6.0821 0.00000
311 6.1933 0.00000
312 6.2266 0.00000
313 6.2447 0.00000
314 6.2667 0.00000
315 6.3146 0.00000
316 6.3513 0.00000
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318 6.3837 0.00000
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322 6.5583 0.00000
323 6.5642 0.00000
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331 6.8222 0.00000
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334 6.8885 0.00000
335 6.9325 0.00000
336 6.9432 0.00000
337 6.9559 0.00000
338 6.9786 0.00000
339 7.0507 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -21.8762 2.00000
4 -21.7460 2.00000
5 -21.6555 2.00000
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336 6.9978 0.00000
337 7.0035 0.00000
338 7.0353 0.00000
339 7.0664 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.203 26.797 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.797 37.399 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.986 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.004 -0.005 7.986 -0.000 0.000 14.904 -0.001 0.000
-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.904 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.904
total augmentation occupancy for first ion, spin component: 1
13.358 -7.079 0.199 0.012 0.077 -0.081 -0.006 -0.034
-7.079 3.882 -0.117 -0.007 -0.043 0.047 0.004 0.020
0.199 -0.117 5.980 0.060 -0.120 -1.969 -0.016 0.046
0.012 -0.007 0.060 6.441 0.021 -0.016 -2.148 -0.009
0.077 -0.043 -0.120 0.021 5.978 0.046 -0.009 -1.966
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-0.034 0.020 0.046 -0.009 -1.966 -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 57513.94245 57581.91251-69143.80736 6.70823 345.06227 -124.66524
Hartree 67531.31435 67277.82243-56899.36426 29.85343 401.21861 -97.12237
E(xc) -2609.54037 -2608.12390 -2609.67740 0.53531 -0.22294 -0.18082
Local ************************118135.89093 -21.39291 -768.35236 197.15147
n-local -800.12099 -790.82237 -775.80154 -8.64851 -5.25261 1.69736
augment 335.57700 331.22266 329.81420 0.46890 1.97000 1.27958
Kinetic 10529.75637 10464.35761 10438.21994 7.88029 30.95058 16.37697
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.1189705 -24.5299761 -41.1282883 15.4047291 5.3735516 -5.4630458
in kB -16.6512451 -17.6675101 -29.6223056 11.0951273 3.8702556 -3.9347130
external PRESSURE = -21.3136870 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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0.860E+02 -.150E+03 -.697E+03 -.991E+02 0.173E+03 0.670E+03 0.132E+02 -.230E+02 0.270E+02 0.197E-04 0.193E-03 0.622E-03
-.447E+02 0.135E+02 -.936E+03 0.241E+02 -.257E+02 0.957E+03 0.195E+02 0.122E+02 -.191E+02 -.300E-03 -.154E-03 0.963E-03
0.946E+02 -.103E+03 -.717E+03 -.116E+03 0.114E+03 0.724E+03 0.201E+02 -.101E+02 -.723E+01 -.534E-03 0.196E-03 0.102E-02
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.420E-04 -.106E-03 -.454E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.596E-05 -.267E-04 -.146E-03
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.307E-04 -.467E-04 0.183E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.331E-05 0.992E-04 -.164E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.137E-04 -.101E-03 -.114E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.669E-04 -.441E-04 -.979E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.307E-04 -.638E-04 0.565E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.590E-04 0.112E-03 -.111E-03
-.318E+02 0.385E+02 -.267E+02 0.374E+02 -.416E+02 0.221E+02 -.562E+01 0.306E+01 0.455E+01 0.699E-04 -.603E-04 -.472E-04
0.457E+02 0.541E+02 -.959E+02 -.515E+02 -.587E+02 0.925E+02 0.579E+01 0.462E+01 0.337E+01 0.327E-04 -.149E-04 0.436E-04
0.479E+02 -.757E+02 -.146E+03 -.529E+02 0.823E+02 0.145E+03 0.499E+01 -.661E+01 0.531E+00 -.655E-04 -.167E-04 0.891E-04
-.259E+02 0.750E+02 -.162E+03 0.284E+02 -.827E+02 0.163E+03 -.245E+01 0.776E+01 -.441E+00 0.338E-04 0.849E-04 0.166E-03
0.275E+02 -.284E+01 -.201E+03 -.314E+02 0.217E+00 0.208E+03 0.393E+01 0.261E+01 -.679E+01 0.490E-04 0.324E-04 0.117E-03
-.916E+02 -.178E+02 -.168E+03 0.102E+03 0.204E+02 0.171E+03 -.883E+01 -.195E+01 -.271E+01 -.228E-03 -.460E-04 0.258E-04
-.397E+02 0.189E+02 -.148E+03 0.420E+02 -.200E+02 0.149E+03 -.424E+01 0.254E+01 -.317E+01 -.627E-04 -.902E-05 0.489E-04
0.403E+02 -.436E+02 -.116E+03 -.375E+02 0.416E+02 0.117E+03 0.122E+01 -.779E+00 0.138E+01 -.505E-04 0.485E-04 0.191E-03
-----------------------------------------------------------------------------------------------
-.951E+02 -.592E+02 0.855E+02 0.497E-13 -.327E-12 -.324E-11 0.952E+02 0.592E+02 -.855E+02 -.975E-03 0.649E-03 0.179E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.002674 0.078527 0.118411
3.62532 1.19678 7.19420 -0.075869 -0.051823 -0.038976
2.95616 0.86122 14.26534 -0.019431 -0.011331 -0.014249
0.96230 3.86229 3.50492 -0.006046 -0.036349 0.011161
0.89405 3.71081 10.83523 -0.082311 0.486474 -0.577678
3.40850 3.60253 5.35461 -0.014726 0.016996 -0.046501
3.35007 3.37941 12.56969 -0.045828 0.013806 -0.022518
1.23929 6.13935 8.94711 -0.100703 -0.214064 0.250265
3.68274 6.07182 7.18273 -0.024599 0.000323 0.070094
3.16284 5.77132 14.43600 0.664859 -0.124676 0.627669
1.08982 8.71998 3.43246 -0.001358 -0.010715 -0.007790
0.84398 8.52481 10.85858 0.350067 -0.134679 -0.037846
3.48793 8.48349 5.35145 -0.013357 -0.031106 -0.054436
3.35362 8.18007 12.62754 -0.000324 0.016801 0.023709
6.07189 1.67656 9.05853 0.018786 -0.041059 -0.180961
8.45604 0.95268 7.21879 0.081237 -0.024923 -0.072144
7.93036 1.18085 14.44660 -0.001637 -0.000127 0.006183
5.79779 3.58460 3.47826 0.034824 -0.020863 0.021528
5.83046 4.12716 10.79817 -0.312835 0.840690 -0.198019
8.23616 3.37556 5.37470 0.018902 0.053378 -0.051303
8.15490 3.43833 12.55660 0.030617 -0.015961 -0.052927
6.14379 6.60354 9.02142 -0.067111 -0.072369 0.140642
8.51838 5.88055 7.14556 0.060045 0.025900 0.054841
7.95878 6.39259 15.25066 0.394123 0.208995 -0.057582
5.86898 8.46188 3.45629 0.036499 0.001692 0.034888
5.73321 9.00119 10.85066 0.296383 -0.672273 0.590658
8.33456 8.27454 5.30321 0.005111 0.002895 -0.077008
8.18230 8.33503 12.76159 0.037248 0.038820 -0.067808
9.40236 3.76828 15.25089 0.118837 -0.023744 -0.127802
5.30111 2.10834 15.22462 -0.207943 -0.566531 -0.380010
5.71657 4.89460 16.45345 -3.465042 1.635454 -1.453881
0.68013 0.15666 2.41968 -0.011139 -0.012481 0.006688
0.77674 0.28839 10.27115 -0.126391 0.017208 -0.088139
2.92021 2.35439 6.28671 0.004919 0.016201 0.018302
2.93509 1.82080 12.93944 0.016525 -0.034692 -0.043015
1.48725 2.62644 2.51923 0.007106 0.035908 -0.002051
1.50449 2.70336 9.72062 -0.029692 -0.169555 -0.097483
4.05737 4.77897 6.27447 0.022846 -0.081068 -0.025268
3.48485 4.26243 13.93362 -0.029112 -0.120548 -0.117719
4.51547 3.01862 4.31122 0.039226 -0.020770 -0.006942
4.35234 3.66185 11.25916 -0.456504 -0.701565 1.225680
2.15280 4.25210 4.55288 -0.047586 0.021370 0.001411
1.91742 3.96372 12.03136 -0.019830 0.004840 -0.033912
2.58763 0.69299 8.34567 0.034847 -0.004123 -0.035325
1.47969 0.68837 14.93565 -0.021713 0.024463 0.025421
0.11914 1.41836 7.87318 -0.046293 0.025810 -0.045183
8.74106 2.23733 15.42125 -0.057362 0.060653 0.054100
0.47749 5.07869 2.56876 -0.006767 -0.011736 0.010419
0.67346 5.14452 10.10211 -0.276089 0.166661 -0.468063
2.98699 7.24018 6.28258 -0.014608 0.056572 -0.023910
3.67928 6.70479 13.18700 -0.031740 -0.071474 -0.025674
1.59822 7.43957 2.49717 0.004183 -0.004293 0.008497
1.38621 7.59228 9.65365 -0.035962 0.118363 0.023141
4.09230 9.67716 6.28416 0.019861 -0.034833 0.006451
3.66026 9.20219 13.85697 0.015277 0.011250 -0.022621
4.62673 7.89546 4.34654 0.021043 0.003563 0.013710
4.26854 8.48829 11.32903 0.293588 0.119526 -0.245654
2.25809 9.11915 4.50065 -0.026203 0.026591 0.013818
1.80517 8.42195 12.17142 -0.015995 0.015982 -0.007365
2.68258 5.63446 8.39551 0.067435 0.022142 -0.084885
0.26254 6.26723 7.65904 -0.019073 0.062110 -0.092161
8.99395 5.24527 15.89889 -0.021587 -0.100539 0.227027
5.41966 9.63397 2.44706 0.011184 -0.011129 0.000046
5.59094 0.79048 10.34187 0.088085 -0.041083 0.235838
7.94797 1.90773 6.00750 -0.028434 0.032659 0.023346
7.64029 1.95269 13.02729 0.025866 0.008516 -0.007518
6.32127 2.31611 2.53522 -0.015578 0.020561 -0.004048
6.40232 3.17232 9.60885 0.087254 -0.058834 0.178218
8.54868 4.34355 6.64167 -0.014588 -0.095222 -0.049165
8.97947 4.16909 13.72850 -0.033298 -0.003001 -0.062144
9.48451 3.21744 4.35364 0.059346 -0.030285 -0.016223
9.20524 3.18990 11.41077 1.078098 -0.326946 -1.745609
6.96219 3.95791 4.55639 -0.050740 0.014389 -0.003581
6.86354 4.24455 12.05327 0.016752 0.016210 0.012902
7.37668 0.95853 8.42851 -0.083822 0.024210 0.066577
6.50745 0.95591 15.24799 0.050464 -0.004708 0.027414
4.93530 1.82047 7.91530 0.067764 0.014864 0.072263
3.84140 1.47181 15.51439 -0.112568 -0.081481 0.015112
5.38295 4.77343 2.47535 -0.005947 0.001085 -0.023111
5.71103 5.65066 10.26152 -0.175293 0.056611 -0.338334
8.03299 6.78748 5.88898 -0.034034 0.046560 -0.012421
8.13890 6.99385 13.72046 0.001474 0.032941 -0.101671
6.36138 7.17899 2.51733 0.012993 0.012805 0.000084
6.30128 8.10329 9.62575 -0.002513 0.113967 -0.065241
8.65088 9.21306 6.59520 0.008853 -0.033652 0.002408
8.63807 9.52842 13.90637 -0.003659 -0.005018 0.008223
9.58184 8.14126 4.28272 0.068739 -0.024941 -0.000050
9.10970 8.08260 11.38462 -0.791938 0.336137 1.743503
7.06457 8.87128 4.48811 -0.064074 0.041505 -0.018208
6.74046 8.83376 12.16342 0.016347 -0.006016 0.008703
7.54638 6.06967 8.42733 -0.015741 -0.010295 -0.018519
6.53085 5.62268 15.30155 0.299020 0.460658 -1.293376
5.05150 6.64868 7.82851 0.000993 0.019462 -0.059050
3.97636 5.85509 15.87264 1.493460 -0.625736 1.003329
5.54979 3.31602 16.25177 -0.408430 -0.561652 -0.222403
5.27393 2.60664 13.65670 0.038666 0.072891 -0.119474
8.07368 7.58536 16.36437 -0.019918 0.008680 0.029503
1.17701 3.57005 15.77858 0.023423 -0.021673 0.018272
1.62595 6.28692 14.68755 0.103347 0.026113 -0.041411
6.50570 4.90143 17.80744 -1.140371 -0.066657 1.948999
4.03080 6.39986 18.41461 -1.122658 0.606131 -0.251891
0.98784 1.10046 2.51593 0.003075 -0.017062 -0.010166
1.92887 2.91052 1.70251 0.007637 -0.015361 0.000265
0.91756 5.97300 2.56970 0.010054 0.009594 -0.007494
2.02938 7.68826 1.66312 0.000883 -0.014734 0.009168
5.75480 0.82636 2.53414 0.003021 -0.016152 -0.024773
6.69750 2.58163 1.68004 0.000502 -0.011940 0.008263
5.75744 5.69562 2.54052 0.013244 0.017038 -0.006842
6.75099 7.43171 1.66419 0.004366 -0.017796 0.010380
5.98877 2.21189 13.11058 0.039186 -0.018829 -0.029843
0.79770 0.13465 14.50725 0.010587 -0.005913 -0.003792
7.47895 8.34860 16.27237 -0.001593 0.006334 0.028271
1.44964 2.63018 15.81759 0.024466 -0.000407 0.002503
1.18402 5.96504 15.49294 0.009494 -0.010222 0.073771
7.38597 5.10720 18.05372 1.493230 0.694434 0.178040
4.82731 5.93059 18.92578 -2.009584 1.403370 -2.644981
3.38691 6.79667 17.28660 3.998611 -2.770670 2.876036
-----------------------------------------------------------------------------------
total drift: 0.057361 0.054942 0.031573
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -842.2547620301 eV
energy without entropy= -842.2800989638 energy(sigma->0) = -842.26320767
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.475 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.972 0.488 2.089
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.625 0.992 0.522 2.139
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.033 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.950 0.475 2.045
25 0.629 0.982 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.600 0.896 0.436 1.932
29 0.624 0.959 0.476 2.059
30 0.629 0.986 0.504 2.119
31 0.618 0.933 0.469 2.020
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 4.227
35 1.236 2.979 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.238 3.000 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 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 1.237 2.990 0.006 4.233
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 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.002 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.955 0.006 4.201
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 2.991 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 1.242 2.998 0.007 4.246
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 4.241
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.008 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.973 0.005 4.207
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 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 3.007 0.007 4.254
93 1.231 3.007 0.005 4.242
94 1.252 2.853 0.005 4.110
95 1.235 3.010 0.005 4.251
96 1.245 2.986 0.010 4.241
97 1.243 2.956 0.011 4.210
98 1.246 2.957 0.011 4.215
99 1.245 2.957 0.011 4.212
100 1.229 3.034 0.010 4.273
101 1.226 2.833 0.004 4.063
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 0.158
115 0.158 0.007 0.001 0.166
116 0.125 0.004 0.000 0.129
117 0.077 0.001 0.000 0.078
--------------------------------------------------
tot 108.03 239.22 16.12 363.37
total amount of memory used by VASP MPI-rank0 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1072.403
User time (sec): 872.085
System time (sec): 200.318
Elapsed time (sec): 1072.849
Maximum memory used (kb): 941236.
Average memory used (kb): N/A
Minor page faults: 309479
Major page faults: 0
Voluntary context switches: 23071