iterations/neb0_image04_iter17_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 00:59:57
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 1.64
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.59 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 0.343 0.347 0.536- 43 1.64 39 1.64 35 1.66 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 0.329 0.592 0.618- 39 1.62 99 1.65 51 1.65 94 1.71
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- 57 1.62 51 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 0.122 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 0.836 0.353 0.536- 72 1.58 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 0.818 0.657 0.651- 92 1.64 97 1.64 82 1.66 62 1.68
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.543 0.214 0.650- 95 1.62 78 1.63 96 1.65 76 1.67
31 0.571 0.512 0.702- 92 1.66 95 1.67 94 1.74 100 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 0.438 0.595- 10 1.62 7 1.64
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 0.196 0.407 0.514- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.071 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.230 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 0.377 0.687 0.563- 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 1.63
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 0.865 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 0.925 0.538 0.679- 29 1.67 24 1.68
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 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 0.428 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 1.58 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 0.097 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.662- 30 1.63 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.719 0.585- 28 1.64 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.886 0.978 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 0.691 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 0.578 0.651- 24 1.64 31 1.66
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.422 0.594 0.680- 10 1.71 31 1.74
95 0.564 0.342 0.694- 30 1.62 31 1.67
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 1.63
99 0.170 0.645 0.627- 114 0.98 10 1.65
100 0.670 0.497 0.764- 115 1.00 31 1.76
101 0.414 0.654 0.782- 116 0.92 117 0.93
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 0.082 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 0.120 0.613 0.660- 99 0.98
115 0.768 0.526 0.769- 100 1.00
116 0.490 0.612 0.799- 101 0.92
117 0.390 0.669 0.744- 101 0.93
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
0.302643750 0.088192610 0.608795610
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343311140 0.347202890 0.536433850
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.329334540 0.592069250 0.617955280
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.343777420 0.839358700 0.539004000
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.814063610 0.121562070 0.616681760
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836312000 0.352882260 0.535848930
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.818495500 0.656585240 0.651072120
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839498160 0.855848920 0.544607430
0.965045010 0.387028520 0.650690180
0.543004230 0.214311310 0.649738440
0.570620960 0.512041250 0.701821180
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302198690 0.186758900 0.552216450
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357001760 0.437998570 0.595036790
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196203160 0.406764390 0.513684450
0.265553040 0.071117070 0.356231120
0.151295150 0.071463620 0.637445870
0.012226590 0.145558030 0.336063180
0.896442810 0.230384980 0.658258150
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.377143690 0.687105370 0.563277220
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375286530 0.944135960 0.591480960
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.184869150 0.864831270 0.519644090
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924972050 0.538433560 0.679165450
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.783956000 0.200304930 0.555991090
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920631940 0.428354200 0.585839560
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.703958430 0.435898740 0.514495050
0.757023620 0.098367930 0.359767150
0.668294660 0.096854240 0.650922820
0.506479600 0.186823210 0.337860890
0.392559380 0.148812190 0.662322820
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.834705480 0.718657950 0.585240980
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886358240 0.978082470 0.593568180
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691265120 0.906875340 0.519201080
0.774439330 0.622893030 0.359716800
0.669424370 0.578158870 0.651216220
0.518404930 0.682313640 0.334156250
0.421864260 0.594449860 0.679818670
0.563865800 0.341540410 0.693675170
0.541792080 0.269037350 0.582943740
0.829232770 0.779400320 0.698872170
0.121346920 0.366078960 0.673276560
0.170261680 0.645013580 0.626992080
0.670335390 0.496835660 0.764153530
0.414057970 0.653802460 0.782489790
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
0.615065040 0.227626590 0.559819390
0.081769950 0.014443420 0.619117530
0.767837290 0.857461210 0.694815140
0.148679840 0.269315580 0.674837440
0.119781720 0.613150800 0.660407100
0.768401400 0.525769760 0.768620980
0.489644390 0.612250110 0.798714750
0.390330850 0.668888310 0.744429890
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
0.30264375 0.08819261 0.60879561
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34331114 0.34720289 0.53643385
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.32933454 0.59206925 0.61795528
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34377742 0.83935870 0.53900400
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81406361 0.12156207 0.61668176
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83631200 0.35288226 0.53584893
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81849550 0.65658524 0.65107212
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83949816 0.85584892 0.54460743
0.96504501 0.38702852 0.65069018
0.54300423 0.21431131 0.64973844
0.57062096 0.51204125 0.70182118
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30219869 0.18675890 0.55221645
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35700176 0.43799857 0.59503679
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19620316 0.40676439 0.51368445
0.26555304 0.07111707 0.35623112
0.15129515 0.07146362 0.63744587
0.01222659 0.14555803 0.33606318
0.89644281 0.23038498 0.65825815
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37714369 0.68710537 0.56327722
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37528653 0.94413596 0.59148096
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18486915 0.86483127 0.51964409
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92497205 0.53843356 0.67916545
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78395600 0.20030493 0.55599109
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92063194 0.42835420 0.58583956
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70395843 0.43589874 0.51449505
0.75702362 0.09836793 0.35976715
0.66829466 0.09685424 0.65092282
0.50647960 0.18682321 0.33786089
0.39255938 0.14881219 0.66232282
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83470548 0.71865795 0.58524098
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88635824 0.97808247 0.59356818
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69126512 0.90687534 0.51920108
0.77443933 0.62289303 0.35971680
0.66942437 0.57815887 0.65121622
0.51840493 0.68231364 0.33415625
0.42186426 0.59444986 0.67981867
0.56386580 0.34154041 0.69367517
0.54179208 0.26903735 0.58294374
0.82923277 0.77940032 0.69887217
0.12134692 0.36607896 0.67327656
0.17026168 0.64501358 0.62699208
0.67033539 0.49683566 0.76415353
0.41405797 0.65380246 0.78248979
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
0.61506504 0.22762659 0.55981939
0.08176995 0.01444342 0.61911753
0.76783729 0.85746121 0.69481514
0.14867984 0.26931558 0.67483744
0.11978172 0.61315080 0.66040710
0.76840140 0.52576976 0.76862098
0.48964439 0.61225011 0.79871475
0.39033085 0.66888831 0.74442989
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.94905755 0.85937701 14.26266874
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34533361 3.38325607 12.56740058
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.20914114 5.76931223 14.47725855
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.34987719 8.17897977 12.62761323
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.93249632 1.18453971 14.44742294
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.14929175 3.43859766 12.55369726
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.97568207 6.39797669 15.25310928
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18033871 8.33966575 12.75888860
9.40370739 3.77132975 15.24416132
5.29120698 2.08831798 15.22186426
5.56031323 4.98949379 16.44204202
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94472074 1.81983848 12.93715028
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47873939 4.26799823 13.94033150
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91186638 3.96364238 12.03443492
2.58763380 0.69298749 8.34566869
1.47426836 0.69636438 14.93387786
0.11913981 1.41836402 7.87318064
8.73522560 2.24494497 15.42146130
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.67500880 6.69537460 13.19627846
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65691204 9.19996292 13.85702666
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80142416 8.42719264 12.17405545
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01322365 5.24666891 15.91127083
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.63911813 1.95183534 13.02558134
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97093223 4.17402040 13.72486174
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.85959621 4.24753681 12.05342539
7.37668040 0.95852859 8.42850966
6.51207702 0.94377871 15.24961153
4.93529930 1.82046514 7.91529682
3.82522422 1.45007360 15.51668708
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.13363730 7.00283304 13.71083840
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63695833 9.53074857 13.90592538
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73590853 8.83688351 12.16367676
7.54638465 6.06966901 8.42733008
6.52308528 5.63376504 15.25648521
5.05150353 6.64868245 7.82850569
4.11078035 5.79250966 15.92657426
5.49448879 3.32807905 16.25119991
5.27939540 2.62158603 13.65701940
8.08030947 7.59472613 16.37295356
1.18244322 3.56719053 15.77330780
1.65908429 6.28521873 14.68896981
6.53196255 4.84132566 17.90234437
4.03471336 6.37086039 18.33192040
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
5.99339057 2.21806633 13.11526953
0.79679256 0.14074131 14.50448738
7.48205226 8.35537642 16.27790676
1.44878394 2.62429719 15.80987560
1.16719141 5.97473760 15.47180621
7.48754913 5.12326879 18.00700636
4.77125162 5.96596099 18.71203357
3.80350871 6.51786174 17.44026525
--------------------------------------------------------------------------------------------------------
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 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. 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) : 0.4229869E+04 (-0.2385853E+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 = 45930.31432046
-Hartree energ DENC = -76045.30219167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.53228384
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02861159
eigenvalues EBANDS = -1927.76384175
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.86909889 eV
energy without entropy = 4229.84048730 energy(sigma->0) = 4229.85956169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4658203E+04 (-0.4563977E+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 = 45930.31432046
-Hartree energ DENC = -76045.30219167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.53228384
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00688769
eigenvalues EBANDS = -6585.94544906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.33423233 eV
energy without entropy = -428.34112002 energy(sigma->0) = -428.33652822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5133525E+03 (-0.5110858E+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 = 45930.31432046
-Hartree energ DENC = -76045.30219167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.53228384
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01466403
eigenvalues EBANDS = -7099.30573670
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.68674363 eV
energy without entropy = -941.70140766 energy(sigma->0) = -941.69163164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1230951E+02 (-0.1226206E+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 = 45930.31432046
-Hartree energ DENC = -76045.30219167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.53228384
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01447618
eigenvalues EBANDS = -7111.61505647
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.99625126 eV
energy without entropy = -954.01072743 energy(sigma->0) = -954.00107665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4053523E+00 (-0.4047786E+00)
number of electron 559.9999944 magnetization
augmentation part 51.9135798 magnetization
Broyden mixing:
rms(total) = 0.81020E+01 rms(broyden)= 0.80963E+01
rms(prec ) = 0.84155E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -76045.30219167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.53228384
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01439439
eigenvalues EBANDS = -7112.02032697
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.40160354 eV
energy without entropy = -954.41599793 energy(sigma->0) = -954.40640167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1084482E+03 (-0.4722489E+02)
number of electron 559.9999955 magnetization
augmentation part 42.2386843 magnetization
Broyden mixing:
rms(total) = 0.37551E+01 rms(broyden)= 0.37528E+01
rms(prec ) = 0.37877E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1299
1.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77353.43612855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.48660538
PAW double counting = 45740.10944709 -45343.46172519
entropy T*S EENTRO = 0.02600886
eigenvalues EBANDS = -5755.70906185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95336280 eV
energy without entropy = -845.97937166 energy(sigma->0) = -845.96203242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4244679E+00 (-0.1447221E+01)
number of electron 559.9999956 magnetization
augmentation part 41.5652007 magnetization
Broyden mixing:
rms(total) = 0.14581E+01 rms(broyden)= 0.14579E+01
rms(prec ) = 0.14861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
1.2712 1.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77560.87290172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.40663759
PAW double counting = 65132.40304604 -64735.38455811
entropy T*S EENTRO = 0.02680923
eigenvalues EBANDS = -5559.13941938
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.52889490 eV
energy without entropy = -845.55570413 energy(sigma->0) = -845.53783131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3237496E+00 (-0.9500605E-01)
number of electron 559.9999956 magnetization
augmentation part 41.7739768 magnetization
Broyden mixing:
rms(total) = 0.60177E+00 rms(broyden)= 0.60175E+00
rms(prec ) = 0.61933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
1.0844 1.0844 2.5025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77659.60283424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.29464755
PAW double counting = 74915.20259258 -74518.24177350
entropy T*S EENTRO = 0.03990527
eigenvalues EBANDS = -5463.92917444
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.20514533 eV
energy without entropy = -845.24505059 energy(sigma->0) = -845.21844708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7023189E-01 (-0.4223213E-01)
number of electron 559.9999956 magnetization
augmentation part 41.7042107 magnetization
Broyden mixing:
rms(total) = 0.13528E+00 rms(broyden)= 0.13468E+00
rms(prec ) = 0.15119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3417
2.5074 1.1025 1.1025 0.6544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77790.07816733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.19045894
PAW double counting = 82748.07621765 -82351.68903300
entropy T*S EENTRO = 0.09958133
eigenvalues EBANDS = -5338.76546248
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.13491344 eV
energy without entropy = -845.23449477 energy(sigma->0) = -845.16810722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) :-0.8568612E-02 (-0.2475172E-01)
number of electron 559.9999956 magnetization
augmentation part 41.6810385 magnetization
Broyden mixing:
rms(total) = 0.15288E+00 rms(broyden)= 0.15144E+00
rms(prec ) = 0.17321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
2.5196 1.3561 1.0189 1.0189 0.2807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77805.00323510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.47040490
PAW double counting = 82533.18538062 -82136.78671260
entropy T*S EENTRO = 0.09919137
eigenvalues EBANDS = -5324.14000271
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.14348205 eV
energy without entropy = -845.24267343 energy(sigma->0) = -845.17654584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.1897705E-01 (-0.7338893E-03)
number of electron 559.9999956 magnetization
augmentation part 41.6731226 magnetization
Broyden mixing:
rms(total) = 0.12917E+00 rms(broyden)= 0.12766E+00
rms(prec ) = 0.14316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1160
2.5299 1.5239 1.0253 1.0253 0.3936 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77822.08650386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.70917397
PAW double counting = 82299.33435354 -81902.89806834
entropy T*S EENTRO = 0.09070410
eigenvalues EBANDS = -5307.34360997
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16245911 eV
energy without entropy = -845.25316321 energy(sigma->0) = -845.19269381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.2058343E-01 (-0.2370792E-02)
number of electron 559.9999955 magnetization
augmentation part 41.6692311 magnetization
Broyden mixing:
rms(total) = 0.12689E+00 rms(broyden)= 0.12669E+00
rms(prec ) = 0.14247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0470
2.5319 1.6637 1.0348 1.0348 0.3964 0.3964 0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77830.89913555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82091078
PAW double counting = 82166.81076345 -81770.34058436
entropy T*S EENTRO = 0.10715242
eigenvalues EBANDS = -5298.67247388
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.14187568 eV
energy without entropy = -845.24902810 energy(sigma->0) = -845.17759315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.1395758E-01 (-0.3963041E-02)
number of electron 559.9999956 magnetization
augmentation part 41.6679337 magnetization
Broyden mixing:
rms(total) = 0.89280E-01 rms(broyden)= 0.89113E-01
rms(prec ) = 0.10481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
2.5605 1.7927 1.0299 1.0299 0.7576 0.7576 0.2727 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77834.62099690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87846174
PAW double counting = 82074.39544384 -81677.90189614
entropy T*S EENTRO = 0.10876126
eigenvalues EBANDS = -5295.01918334
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.12791809 eV
energy without entropy = -845.23667936 energy(sigma->0) = -845.16417185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3750
total energy-change (2. order) :-0.1715942E-01 (-0.9627542E-02)
number of electron 559.9999957 magnetization
augmentation part 41.6758474 magnetization
Broyden mixing:
rms(total) = 0.19984E+00 rms(broyden)= 0.19784E+00
rms(prec ) = 0.22538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0430
2.5788 2.0587 1.0293 1.0293 0.9216 0.5701 0.5701 0.3969 0.2323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77842.93879011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.94120417
PAW double counting = 81972.58890081 -81576.05007366
entropy T*S EENTRO = 0.10668883
eigenvalues EBANDS = -5286.82449901
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.14507751 eV
energy without entropy = -845.25176634 energy(sigma->0) = -845.18064046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.3026792E-01 (-0.9136673E-03)
number of electron 559.9999955 magnetization
augmentation part 41.6745213 magnetization
Broyden mixing:
rms(total) = 0.71340E-01 rms(broyden)= 0.67860E-01
rms(prec ) = 0.79805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9866
2.5635 2.1194 1.0181 1.0181 0.8704 0.6326 0.6326 0.3914 0.3914 0.2289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77855.24927861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01466513
PAW double counting = 81853.78433701 -81457.21821486
entropy T*S EENTRO = 0.12380771
eigenvalues EBANDS = -5274.60161743
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.11480960 eV
energy without entropy = -845.23861730 energy(sigma->0) = -845.15607883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.7763727E-02 (-0.6052889E-03)
number of electron 559.9999955 magnetization
augmentation part 41.6730687 magnetization
Broyden mixing:
rms(total) = 0.66288E-01 rms(broyden)= 0.66156E-01
rms(prec ) = 0.77466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0168
2.5781 2.3223 1.0620 1.0620 0.9105 0.9105 0.8994 0.4094 0.4094 0.3901
0.2313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77859.24375146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03106716
PAW double counting = 81823.54747826 -81426.97289719
entropy T*S EENTRO = 0.12627314
eigenvalues EBANDS = -5270.64223469
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.12257332 eV
energy without entropy = -845.24884646 energy(sigma->0) = -845.16466437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) :-0.5042886E-03 (-0.5662709E-03)
number of electron 559.9999955 magnetization
augmentation part 41.6733453 magnetization
Broyden mixing:
rms(total) = 0.83133E-01 rms(broyden)= 0.83060E-01
rms(prec ) = 0.94536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0256
2.6777 2.4914 1.1500 1.1500 1.0823 1.0823 0.8177 0.4514 0.4514 0.2304
0.3614 0.3614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77867.87472536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07526676
PAW double counting = 81786.75173334 -81390.15745713
entropy T*S EENTRO = 0.13085692
eigenvalues EBANDS = -5262.08024359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.12307761 eV
energy without entropy = -845.25393453 energy(sigma->0) = -845.16669658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.1310705E-02 (-0.3327676E-03)
number of electron 559.9999955 magnetization
augmentation part 41.6744074 magnetization
Broyden mixing:
rms(total) = 0.77494E-01 rms(broyden)= 0.77470E-01
rms(prec ) = 0.88077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0268
2.9565 2.4779 1.1066 1.1066 1.2186 1.1555 0.9808 0.4726 0.4726 0.4098
0.4098 0.2311 0.3498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77874.01161354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10793605
PAW double counting = 81771.73972863 -81375.13211834
entropy T*S EENTRO = 0.13263890
eigenvalues EBANDS = -5255.98983006
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.12176691 eV
energy without entropy = -845.25440581 energy(sigma->0) = -845.16597987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) : 0.1293584E-02 (-0.1511683E-02)
number of electron 559.9999955 magnetization
augmentation part 41.6761000 magnetization
Broyden mixing:
rms(total) = 0.34434E-01 rms(broyden)= 0.33859E-01
rms(prec ) = 0.38038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0180
3.1525 2.5089 1.2123 1.2123 1.1377 1.1377 1.0269 0.5440 0.5440 0.4469
0.4469 0.3800 0.2309 0.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77879.73456541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12820500
PAW double counting = 81782.71662952 -81386.09900588
entropy T*S EENTRO = 0.12987707
eigenvalues EBANDS = -5250.29310507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.12047332 eV
energy without entropy = -845.25035039 energy(sigma->0) = -845.16376568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.2284349E-02 (-0.4092700E-03)
number of electron 559.9999955 magnetization
augmentation part 41.6761449 magnetization
Broyden mixing:
rms(total) = 0.22240E-01 rms(broyden)= 0.22146E-01
rms(prec ) = 0.25105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0146
2.9886 2.6108 1.7349 1.1168 1.1168 1.0961 0.8064 0.6567 0.6567 0.5981
0.4699 0.4699 0.3844 0.2310 0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77882.15040963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13741001
PAW double counting = 81769.46536464 -81372.84411182
entropy T*S EENTRO = 0.13260630
eigenvalues EBANDS = -5247.89510862
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.12275767 eV
energy without entropy = -845.25536397 energy(sigma->0) = -845.16695977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.2692151E-02 (-0.4569996E-03)
number of electron 559.9999956 magnetization
augmentation part 41.6756847 magnetization
Broyden mixing:
rms(total) = 0.28079E-01 rms(broyden)= 0.27797E-01
rms(prec ) = 0.33489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0597
3.4675 2.6204 2.0870 0.9903 0.9903 1.0184 1.0184 1.0299 0.9362 0.4663
0.4663 0.4880 0.4880 0.3811 0.2310 0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77885.03066999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14055572
PAW double counting = 81801.19252504 -81404.57503655
entropy T*S EENTRO = 0.13094077
eigenvalues EBANDS = -5245.01525628
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.12544982 eV
energy without entropy = -845.25639059 energy(sigma->0) = -845.16909675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.1804485E-02 (-0.9298030E-04)
number of electron 559.9999955 magnetization
augmentation part 41.6752925 magnetization
Broyden mixing:
rms(total) = 0.19740E-01 rms(broyden)= 0.19734E-01
rms(prec ) = 0.23319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0799
3.6650 2.6251 2.2303 1.2576 1.2576 1.0474 1.0474 0.9428 0.9428 0.4692
0.4692 0.5165 0.5165 0.4760 0.3847 0.2310 0.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77889.74230984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15369048
PAW double counting = 81809.65045790 -81413.03209013
entropy T*S EENTRO = 0.13329402
eigenvalues EBANDS = -5240.32178819
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.12725431 eV
energy without entropy = -845.26054833 energy(sigma->0) = -845.17168565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) :-0.1048055E-02 (-0.1966862E-03)
number of electron 559.9999955 magnetization
augmentation part 41.6743975 magnetization
Broyden mixing:
rms(total) = 0.50870E-02 rms(broyden)= 0.48531E-02
rms(prec ) = 0.58611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0808
3.6418 2.7516 2.1647 1.4545 1.1912 1.1912 0.9503 0.9503 0.9445 0.6774
0.6774 0.4672 0.4672 0.5158 0.5158 0.3839 0.2310 0.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77892.66335570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15907261
PAW double counting = 81815.69289645 -81419.07740788
entropy T*S EENTRO = 0.13570675
eigenvalues EBANDS = -5237.40670604
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.12830236 eV
energy without entropy = -845.26400911 energy(sigma->0) = -845.17353795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.8963261E-03 (-0.5553778E-04)
number of electron 559.9999955 magnetization
augmentation part 41.6741988 magnetization
Broyden mixing:
rms(total) = 0.64655E-02 rms(broyden)= 0.63975E-02
rms(prec ) = 0.75139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0998
3.8080 2.6965 2.2310 2.2310 0.9223 0.9223 1.0761 1.0761 0.9136 0.9136
0.7747 0.4683 0.4683 0.5169 0.5169 0.4679 0.3841 0.2310 0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77893.82886969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15884043
PAW double counting = 81814.82451000 -81418.21174768
entropy T*S EENTRO = 0.13643978
eigenvalues EBANDS = -5236.23986298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.12919869 eV
energy without entropy = -845.26563847 energy(sigma->0) = -845.17467861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5499512E-03 (-0.9740876E-05)
number of electron 559.9999955 magnetization
augmentation part 41.6740276 magnetization
Broyden mixing:
rms(total) = 0.68048E-02 rms(broyden)= 0.67974E-02
rms(prec ) = 0.79830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1559
4.7453 2.7680 2.4457 1.7027 1.7027 0.9891 0.9891 1.0609 1.0609 0.7741
0.7741 0.7254 0.4685 0.4685 0.5350 0.5350 0.4791 0.3837 0.2310 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77894.90966360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16105475
PAW double counting = 81815.23587828 -81418.62483290
entropy T*S EENTRO = 0.13677883
eigenvalues EBANDS = -5235.16045545
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.12974864 eV
energy without entropy = -845.26652747 energy(sigma->0) = -845.17534158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.4306488E-03 (-0.2024507E-04)
number of electron 559.9999955 magnetization
augmentation part 41.6743324 magnetization
Broyden mixing:
rms(total) = 0.61539E-02 rms(broyden)= 0.60889E-02
rms(prec ) = 0.68955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2307
6.1033 2.8093 2.4965 1.6601 1.6601 1.0684 1.0684 1.1609 1.0260 1.0260
0.9070 0.9070 0.4685 0.4685 0.5317 0.5317 0.5668 0.4905 0.3836 0.2310
0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77895.84227209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16136198
PAW double counting = 81819.79391715 -81423.18388752
entropy T*S EENTRO = 0.13639243
eigenvalues EBANDS = -5234.22718270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.13017929 eV
energy without entropy = -845.26657172 energy(sigma->0) = -845.17564343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.4098731E-03 (-0.7446231E-05)
number of electron 559.9999955 magnetization
augmentation part 41.6744621 magnetization
Broyden mixing:
rms(total) = 0.40440E-02 rms(broyden)= 0.40415E-02
rms(prec ) = 0.45502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
6.5140 2.7839 2.4910 1.7652 1.7652 1.7351 1.0161 1.0161 1.0607 1.0607
0.8498 0.8498 0.4685 0.4685 0.5343 0.5343 0.6481 0.6481 0.4785 0.3836
0.2310 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77897.04817016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16268084
PAW double counting = 81821.11018394 -81424.50119509
entropy T*S EENTRO = 0.13680714
eigenvalues EBANDS = -5233.02238728
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.13058916 eV
energy without entropy = -845.26739630 energy(sigma->0) = -845.17619154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.1131293E-03 (-0.3010327E-05)
number of electron 559.9999955 magnetization
augmentation part 41.6743193 magnetization
Broyden mixing:
rms(total) = 0.13310E-02 rms(broyden)= 0.12818E-02
rms(prec ) = 0.14785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2512
6.7571 2.8983 2.5578 1.8009 1.8009 1.6118 1.0468 1.0468 0.9572 0.9572
0.8700 0.8700 0.8255 0.8255 0.4685 0.4685 0.5321 0.5321 0.5755 0.4822
0.3836 0.2310 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77897.23541231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16362306
PAW double counting = 81820.96411840 -81424.35564416
entropy T*S EENTRO = 0.13688707
eigenvalues EBANDS = -5232.83576581
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.13070229 eV
energy without entropy = -845.26758936 energy(sigma->0) = -845.17633131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.7978615E-04 (-0.8620676E-06)
number of electron 559.9999955 magnetization
augmentation part 41.6742858 magnetization
Broyden mixing:
rms(total) = 0.74742E-03 rms(broyden)= 0.72686E-03
rms(prec ) = 0.91422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3134
7.0787 2.9734 2.5142 2.2199 2.2199 1.3148 1.3148 1.2563 1.0456 1.0456
1.0423 1.0423 0.8513 0.8513 0.7859 0.4685 0.4685 0.5327 0.5327 0.5880
0.4817 0.3836 0.2310 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77897.30572014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16319805
PAW double counting = 81822.15286932 -81425.54456119
entropy T*S EENTRO = 0.13682057
eigenvalues EBANDS = -5232.76488014
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.13078208 eV
energy without entropy = -845.26760264 energy(sigma->0) = -845.17638893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6150283E-04 (-0.8078961E-06)
number of electron 559.9999955 magnetization
augmentation part 41.6743320 magnetization
Broyden mixing:
rms(total) = 0.32661E-03 rms(broyden)= 0.31957E-03
rms(prec ) = 0.38898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3304
7.3007 3.4213 2.5761 1.8644 1.8644 1.7039 1.7039 1.0367 1.0367 1.1557
1.1557 0.8749 0.8749 0.9461 0.9461 0.8381 0.4685 0.4685 0.5327 0.5327
0.5823 0.4820 0.3836 0.2310 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77897.29958530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16270794
PAW double counting = 81822.29341074 -81425.68446319
entropy T*S EENTRO = 0.13662296
eigenvalues EBANDS = -5232.77102817
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.13084358 eV
energy without entropy = -845.26746654 energy(sigma->0) = -845.17638457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2680452E-04 (-0.7573868E-06)
number of electron 559.9999955 magnetization
augmentation part 41.6743564 magnetization
Broyden mixing:
rms(total) = 0.56048E-03 rms(broyden)= 0.55803E-03
rms(prec ) = 0.62955E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2909
7.2865 3.4593 2.5726 1.9300 1.9300 1.9229 1.0306 1.0306 1.2966 1.0840
1.0840 1.0786 1.0786 0.8745 0.8745 0.8010 0.4685 0.4685 0.5327 0.5327
0.5828 0.4820 0.3836 0.2310 0.2784 0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77897.31054604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16271666
PAW double counting = 81821.93817766 -81425.32912955
entropy T*S EENTRO = 0.13655384
eigenvalues EBANDS = -5232.76013442
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.13087038 eV
energy without entropy = -845.26742422 energy(sigma->0) = -845.17638833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1336564E-05 (-0.2019117E-06)
number of electron 559.9999955 magnetization
augmentation part 41.6743564 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.31432046
-Hartree energ DENC = -77897.32363043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16282732
PAW double counting = 81821.81780054 -81425.20880051
entropy T*S EENTRO = 0.13658905
eigenvalues EBANDS = -5232.74714914
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.13087172 eV
energy without entropy = -845.26746077 energy(sigma->0) = -845.17640140
--------------------------------------------------------------------------------------------------------
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 -90.1548 2 -90.1663 3 -90.2034 4 -89.9312 5 -89.9859
6 -90.1395 7 -90.3680 8 -90.0620 9 -90.1067 10 -90.3365
11 -89.9283 12 -90.3161 13 -90.1373 14 -90.2655 15 -90.3021
16 -90.1219 17 -91.1129 18 -89.9338 19 -90.2695 20 -90.1008
21 -90.3837 22 -90.0835 23 -90.0245 24 -90.6731 25 -89.9332
26 -90.4464 27 -90.1121 28 -91.1123 29 -90.7767 30 -90.5442
31 -91.1945 32 -75.4834 33 -76.1719 34 -76.0332 35 -76.0586
36 -76.4623 37 -75.9883 38 -76.0202 39 -75.7732 40 -76.0157
41 -76.1579 42 -76.0316 43 -75.7350 44 -76.0319 45 -76.3249
46 -75.9998 47 -76.6877 48 -75.4652 49 -75.9148 50 -75.9833
51 -76.1111 52 -76.4382 53 -76.0981 54 -76.0448 55 -76.2098
56 -76.0212 57 -76.2331 58 -76.0273 59 -76.2937 60 -75.9659
61 -75.9124 62 -76.5383 63 -75.4698 64 -76.3650 65 -75.9887
66 -76.8489 67 -76.4926 68 -76.2901 69 -75.9694 70 -76.5498
71 -76.0305 72 -76.2735 73 -76.0228 74 -76.4481 75 -76.0877
76 -76.7179 77 -76.1336 78 -76.3106 79 -75.4656 80 -75.9623
81 -75.9581 82 -76.4815 83 -76.4898 84 -76.0897 85 -76.0130
86 -76.8635 87 -76.0397 88 -76.4231 89 -76.0347 90 -76.3795
91 -75.9938 92 -76.1221 93 -76.0211 94 -76.3735 95 -76.2298
96 -76.3840 97 -76.3275 98 -76.3296 99 -76.0858 100 -75.8935
101 -75.7722 102 -38.9555 103 -40.6792 104 -38.9656 105 -40.6456
106 -38.9367 107 -40.7060 108 -38.9502 109 -40.7018 110 -40.3465
111 -40.3373 112 -40.5755 113 -40.1899 114 -40.1237 115 -39.9302
116 -40.6949 117 -40.3131
E-fermi : -2.3230 XC(G=0): -6.1490 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3493 2.00000
2 -21.7736 2.00000
3 -21.7344 2.00000
4 -21.6255 2.00000
5 -21.5538 2.00000
6 -21.5105 2.00000
7 -21.4412 2.00000
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164 -5.1968 2.00000
165 -5.1524 2.00000
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168 -5.0835 2.00000
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188 -4.5965 2.00000
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194 -4.4559 2.00000
195 -4.4360 2.00000
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199 -4.3471 2.00000
200 -4.3330 2.00000
201 -4.3031 2.00000
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208 -4.1558 2.00000
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213 -4.0597 2.00000
214 -4.0110 2.00000
215 -3.9950 2.00000
216 -3.9420 2.00000
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218 -3.9033 2.00000
219 -3.8540 2.00000
220 -3.8421 2.00000
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224 -3.7697 2.00000
225 -3.7427 2.00000
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228 -3.6699 2.00000
229 -3.6542 2.00000
230 -3.6519 2.00000
231 -3.6259 2.00000
232 -3.6202 2.00000
233 -3.5720 2.00000
234 -3.5695 2.00000
235 -3.5453 2.00000
236 -3.5243 2.00000
237 -3.4536 2.00000
238 -3.4516 2.00000
239 -3.4383 2.00000
240 -3.4096 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ 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 57514.05842 57500.20166-69084.13417 -63.92569 342.25368 -113.02846
Hartree 67510.52331 67235.51764-56848.61225 10.55687 407.06633 -85.43133
E(xc) -2610.06441 -2608.58507 -2609.85123 0.65782 -0.19968 -0.21993
Local ************************118033.41419 63.21692 -776.38189 174.05713
n-local -801.96310 -796.19643 -785.40364 -10.84012 -5.69470 0.42481
augment 335.59371 331.94801 330.03200 0.66936 2.35444 1.35988
Kinetic 10528.54578 10472.04549 10438.28484 9.19961 34.14964 18.11685
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.6193762 -27.4222173 -42.6730704 9.5347785 3.5478238 -4.7210480
in kB -17.0116582 -19.7506227 -30.7349220 6.8673445 2.5552904 -3.4002954
external PRESSURE = -22.4990676 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
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.122E+03 -.595E+02 0.751E+02 0.355E-12 0.732E-12 -.138E-11 0.123E+03 0.595E+02 -.751E+02 -.912E-02 0.633E-02 0.565E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 -0.029157 0.067926 0.002931
3.62532 1.19678 7.19420 -0.077948 -0.047330 -0.000562
2.94906 0.85938 14.26267 -0.008817 -0.078417 -0.018170
0.96230 3.86229 3.50492 -0.017984 -0.024631 0.057572
0.89405 3.71081 10.83523 -0.198862 0.426585 -0.759121
3.40850 3.60253 5.35461 0.003024 0.018469 0.050800
3.34533 3.38326 12.56740 0.170803 0.105587 0.090900
1.23929 6.13935 8.94711 -0.085729 -0.191437 0.106495
3.68274 6.07182 7.18273 -0.005123 0.004594 0.103921
3.20914 5.76931 14.47726 0.278807 -0.246943 0.054056
1.08982 8.71998 3.43246 0.015817 -0.032412 0.047064
0.84398 8.52481 10.85858 0.248927 -0.105921 -0.169345
3.48793 8.48349 5.35145 -0.005901 -0.043958 0.066340
3.34988 8.17898 12.62761 0.064957 -0.051706 -0.057635
6.07189 1.67656 9.05853 0.054990 -0.076067 -0.255509
8.45604 0.95268 7.21879 0.100283 -0.006271 -0.039845
7.93250 1.18454 14.44742 -0.058442 -0.019721 -0.023241
5.79779 3.58460 3.47826 0.013928 -0.001415 0.023839
5.83046 4.12716 10.79817 -0.289849 0.879978 -0.310453
8.23616 3.37556 5.37470 0.024795 0.027468 0.090121
8.14929 3.43860 12.55370 0.035832 -0.014492 -0.077954
6.14379 6.60354 9.02142 -0.035062 -0.096288 0.067770
8.51838 5.88055 7.14556 0.044841 0.028488 0.085792
7.97568 6.39798 15.25311 -0.459036 -0.146026 -0.082993
5.86898 8.46188 3.45629 0.009627 -0.004126 0.040256
5.73321 9.00119 10.85066 0.347621 -0.635399 0.465558
8.33456 8.27454 5.30321 0.006396 -0.027034 0.102883
8.18034 8.33967 12.75889 0.026440 0.110141 -0.134435
9.40371 3.77133 15.24416 0.044917 -0.081487 0.014313
5.29121 2.08832 15.22186 -0.059330 0.519258 0.257857
5.56031 4.98949 16.44204 1.679374 -1.058081 -0.541391
0.68013 0.15666 2.41968 -0.012407 -0.014439 -0.015899
0.77674 0.28839 10.27115 -0.113509 -0.004744 -0.043642
2.92021 2.35439 6.28671 0.003559 0.031655 -0.010650
2.94472 1.81984 12.93715 -0.040868 0.032234 -0.068480
1.48725 2.62644 2.51923 0.006178 0.016332 -0.022177
1.50449 2.70336 9.72062 -0.023243 -0.116698 -0.016027
4.05737 4.77897 6.27447 0.015070 -0.103317 -0.057426
3.47874 4.26800 13.94033 0.046834 -0.072104 0.054462
4.51547 3.01862 4.31122 0.054406 -0.021807 -0.034757
4.35234 3.66185 11.25916 -0.594764 -0.688396 1.312410
2.15280 4.25210 4.55288 -0.068430 0.019028 -0.040080
1.91187 3.96364 12.03443 0.040683 -0.013182 0.071101
2.58763 0.69299 8.34567 0.041230 -0.003114 -0.023775
1.47427 0.69636 14.93388 -0.053384 0.010750 -0.006354
0.11914 1.41836 7.87318 -0.033410 0.024810 -0.023336
8.73523 2.24494 15.42146 0.021467 0.054154 0.030184
0.47749 5.07869 2.56876 0.004823 -0.012677 -0.005829
0.67346 5.14452 10.10211 -0.265512 0.141011 -0.396656
2.98699 7.24018 6.28258 -0.017954 0.082659 -0.062303
3.67501 6.69537 13.19628 0.172819 0.071944 0.374170
1.59822 7.43957 2.49717 0.001699 0.000731 -0.008000
1.38621 7.59228 9.65365 -0.025467 0.134299 0.096901
4.09230 9.67716 6.28416 0.017477 -0.054538 -0.029860
3.65691 9.19996 13.85703 -0.007042 -0.042675 -0.031968
4.62673 7.89546 4.34654 0.047444 0.012000 -0.025736
4.26854 8.48829 11.32903 0.128034 0.019583 -0.086240
2.25809 9.11915 4.50065 -0.058244 0.026168 -0.034603
1.80142 8.42719 12.17406 0.115597 -0.059624 0.074244
2.68258 5.63446 8.39551 0.050844 0.023587 -0.059531
0.26254 6.26723 7.65904 0.000858 0.052848 -0.062837
9.01322 5.24667 15.91127 -0.082770 0.117272 0.011881
5.41966 9.63397 2.44706 0.022562 -0.016897 -0.007214
5.59094 0.79048 10.34187 0.063689 -0.056112 0.265260
7.94797 1.90773 6.00750 -0.027595 0.056096 -0.017631
7.63912 1.95184 13.02558 0.043990 0.020276 0.005516
6.32127 2.31611 2.53522 -0.015759 0.004840 -0.013262
6.40232 3.17232 9.60885 0.072655 -0.039706 0.221696
8.54868 4.34355 6.64167 -0.023088 -0.109034 -0.086513
8.97093 4.17402 13.72486 0.058667 0.047255 0.058610
9.48451 3.21744 4.35364 0.082708 -0.019244 -0.069405
9.20524 3.18990 11.41077 1.045678 -0.313576 -1.688123
6.96219 3.95791 4.55639 -0.062058 0.018416 -0.040447
6.85960 4.24754 12.05343 0.068012 -0.009824 0.029514
7.37668 0.95853 8.42851 -0.114384 0.030496 0.089171
6.51208 0.94378 15.24961 -0.136378 0.090729 0.008420
4.93530 1.82047 7.91530 0.060322 0.021169 0.074852
3.82522 1.45007 15.51669 0.176485 -0.021511 -0.021034
5.38295 4.77343 2.47535 0.008443 0.001866 -0.024335
5.71103 5.65066 10.26152 -0.198701 0.038384 -0.308022
8.03299 6.78748 5.88898 -0.024982 0.080318 -0.065484
8.13364 7.00283 13.71084 0.158343 -0.140782 0.213837
6.36138 7.17899 2.51733 0.013263 0.015661 -0.006889
6.30128 8.10329 9.62575 -0.021151 0.138055 -0.017900
8.65088 9.21306 6.59520 -0.000978 -0.061694 -0.051740
8.63696 9.53075 13.90593 0.043867 0.029110 0.009710
9.58184 8.14126 4.28272 0.089070 -0.004005 -0.062852
9.10970 8.08260 11.38462 -0.782194 0.364432 1.719168
7.06457 8.87128 4.48811 -0.076536 0.047989 -0.060532
6.73591 8.83688 12.16368 0.079415 -0.010283 0.052048
7.54638 6.06967 8.42733 -0.030914 -0.006516 -0.000217
6.52309 5.63377 15.25649 0.102848 0.147266 0.282547
5.05150 6.64868 7.82851 -0.012441 0.022245 -0.061729
4.11078 5.79251 15.92657 0.347199 -0.631370 -0.264458
5.49449 3.32808 16.25120 -0.424976 0.555804 -0.270601
5.27940 2.62159 13.65702 -0.022887 -0.166034 0.018587
8.08031 7.59473 16.37295 0.015641 -0.114201 -0.059301
1.18244 3.56719 15.77331 -0.022631 -0.044788 -0.032927
1.65908 6.28522 14.68897 0.685327 -0.066981 0.444677
6.53196 4.84133 17.90234 -1.045905 1.041336 -0.815856
4.03471 6.37086 18.33192 -2.858417 1.507715 3.088858
0.98784 1.10046 2.51593 0.000399 0.004410 -0.000139
1.92887 2.91052 1.70251 0.008921 -0.012935 0.005537
0.91756 5.97300 2.56970 0.002450 0.004476 0.002369
2.02938 7.68826 1.66312 0.002898 -0.015022 0.016617
5.75480 0.82636 2.53414 0.001751 -0.006189 -0.017918
6.69750 2.58163 1.68004 0.000077 -0.007569 0.012039
5.75744 5.69562 2.54052 0.006762 0.003776 -0.000101
6.75099 7.43171 1.66419 0.005744 -0.017159 0.014933
5.99339 2.21807 13.11527 -0.004340 -0.021261 -0.054641
0.79679 0.14074 14.50449 -0.098142 -0.045995 -0.030883
7.48205 8.35538 16.27791 0.031136 0.000507 -0.015532
1.44878 2.62430 15.80988 0.006343 0.030410 -0.006128
1.16719 5.97474 15.47181 0.017354 -0.009593 0.084462
7.48755 5.12327 18.00701 -1.462351 0.117194 -0.642429
4.77125 5.96596 18.71203 2.522109 -1.173692 0.222556
3.80351 6.51786 17.44027 0.410524 -0.161342 -2.243740
-----------------------------------------------------------------------------------
total drift: 0.055587 0.052944 0.055302
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.1308717205 eV
energy without entropy= -845.2674607704 energy(sigma->0) = -845.17640140
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.990 0.506 2.127
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.532 2.154
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.471 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.937 0.462 2.018
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.624 0.986 0.515 2.124
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 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.933 0.457 2.006
25 0.629 0.983 0.501 2.112
26 0.616 0.967 0.503 2.086
27 0.617 0.981 0.519 2.116
28 0.601 0.900 0.439 1.940
29 0.623 0.955 0.473 2.052
30 0.626 0.968 0.486 2.080
31 0.599 0.844 0.382 1.825
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.988 0.006 4.228
35 1.236 2.977 0.006 4.219
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.235 3.003 0.006 4.244
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 2.992 0.006 4.232
45 1.240 2.972 0.010 4.221
46 1.230 3.006 0.005 4.241
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.234 2.988 0.006 4.228
51 1.237 2.982 0.006 4.224
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 2.990 0.006 4.231
57 1.232 3.001 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.235 2.990 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.241 2.949 0.006 4.196
63 1.239 2.971 0.009 4.219
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.951 0.007 4.199
77 1.231 3.005 0.005 4.241
78 1.245 2.970 0.008 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.229 2.972 0.005 4.206
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 3.000 0.005 4.237
86 1.234 2.950 0.005 4.189
87 1.229 3.008 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.241 2.968 0.006 4.215
93 1.230 3.008 0.005 4.243
94 1.238 2.927 0.005 4.169
95 1.232 2.975 0.005 4.212
96 1.246 2.980 0.011 4.237
97 1.244 2.952 0.011 4.207
98 1.246 2.956 0.011 4.213
99 1.246 2.949 0.010 4.206
100 1.238 2.907 0.008 4.153
101 1.230 3.029 0.014 4.273
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 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.142 0.005 0.000 0.147
116 0.164 0.008 0.001 0.172
117 0.158 0.008 0.001 0.167
--------------------------------------------------
tot 108.09 239.10 15.97 363.17
total amount of memory used by VASP MPI-rank0 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. 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): 1084.771
User time (sec): 858.163
System time (sec): 226.608
Elapsed time (sec): 1085.814
Maximum memory used (kb): 949920.
Average memory used (kb): N/A
Minor page faults: 336983
Major page faults: 0
Voluntary context switches: 27180