iterations/neb0_image04_iter19_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 01:44:02
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 0.330 0.592 0.618- 39 1.62 99 1.64 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 88 1.63 59 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 0.539- 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 0.656 0.651- 92 1.64 97 1.64 82 1.66 62 1.69
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 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 1.67 47 1.67
30 0.543 0.215 0.650- 95 1.62 78 1.63 96 1.66 76 1.68
31 0.571 0.512 0.702- 92 1.66 95 1.67 94 1.72 100 1.75
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 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.377 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 0.539 0.679- 29 1.67 24 1.69
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.921 0.428 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 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.148 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 1.65 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.886 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 0.424 0.593 0.680- 10 1.71 31 1.72
95 0.563 0.343 0.694- 30 1.62 31 1.67
96 0.542 0.269 0.583- 110 0.98 30 1.66
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.171 0.645 0.627- 114 0.98 10 1.64
100 0.670 0.497 0.764- 115 1.00 31 1.75
101 0.412 0.654 0.783- 117 0.93 116 0.95
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 0.858 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 0.768- 100 1.00
116 0.492 0.611 0.798- 101 0.95
117 0.396 0.665 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
0.302524820 0.088092320 0.608763030
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343409340 0.347329040 0.536499650
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.330174340 0.591893110 0.618223220
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.343801190 0.839277620 0.539010360
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.814024440 0.121600880 0.616693510
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836263950 0.352866080 0.535821790
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.817977970 0.656381790 0.651077920
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839478700 0.856055730 0.544555290
0.965102720 0.386975670 0.650685870
0.542818800 0.214829060 0.649920570
0.571135610 0.512117160 0.702077470
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302302850 0.186814530 0.552173210
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.356975460 0.438036140 0.595118500
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196178610 0.406765220 0.513729600
0.265553040 0.071117070 0.356231120
0.151148230 0.071590260 0.637428640
0.012226590 0.145558030 0.336063180
0.896391250 0.230551440 0.658262710
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.377280020 0.687090890 0.563494890
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375215570 0.944014360 0.591455960
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.184921870 0.864840520 0.519681930
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925166260 0.538641580 0.679216710
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.783981240 0.200326420 0.555972050
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920564600 0.428488180 0.585838530
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.703942200 0.435940820 0.514494490
0.757023620 0.098367930 0.359767150
0.668186330 0.096787670 0.650928950
0.506479600 0.186823210 0.337860890
0.392581240 0.148480980 0.662324280
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.834803160 0.718609510 0.585293940
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886390980 0.978142750 0.593559050
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691267430 0.906917180 0.519213020
0.774439330 0.622893030 0.359716800
0.669312460 0.578433410 0.651249930
0.518404930 0.682313640 0.334156250
0.423505310 0.593347340 0.679957220
0.562558960 0.342670580 0.693572290
0.541848810 0.269061640 0.582966120
0.829378120 0.779392890 0.698886450
0.121383390 0.365981780 0.673216920
0.171467650 0.644924160 0.627191860
0.669996390 0.496942570 0.764012320
0.411970800 0.654243770 0.782902140
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
0.615111130 0.227708900 0.559830070
0.081636020 0.014484270 0.619085850
0.767910750 0.857569100 0.694843140
0.148665510 0.269267850 0.674784830
0.119513460 0.613287120 0.660313550
0.767732600 0.525981650 0.767932990
0.492024960 0.611306400 0.797872340
0.396354190 0.664608930 0.744075830
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
0.30252482 0.08809232 0.60876303
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34340934 0.34732904 0.53649965
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33017434 0.59189311 0.61822322
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34380119 0.83927762 0.53901036
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81402444 0.12160088 0.61669351
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83626395 0.35286608 0.53582179
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81797797 0.65638179 0.65107792
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83947870 0.85605573 0.54455529
0.96510272 0.38697567 0.65068587
0.54281880 0.21482906 0.64992057
0.57113561 0.51211716 0.70207747
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30230285 0.18681453 0.55217321
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35697546 0.43803614 0.59511850
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19617861 0.40676522 0.51372960
0.26555304 0.07111707 0.35623112
0.15114823 0.07159026 0.63742864
0.01222659 0.14555803 0.33606318
0.89639125 0.23055144 0.65826271
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37728002 0.68709089 0.56349489
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37521557 0.94401436 0.59145596
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18492187 0.86484052 0.51968193
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92516626 0.53864158 0.67921671
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78398124 0.20032642 0.55597205
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92056460 0.42848818 0.58583853
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70394220 0.43594082 0.51449449
0.75702362 0.09836793 0.35976715
0.66818633 0.09678767 0.65092895
0.50647960 0.18682321 0.33786089
0.39258124 0.14848098 0.66232428
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83480316 0.71860951 0.58529394
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88639098 0.97814275 0.59355905
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69126743 0.90691718 0.51921302
0.77443933 0.62289303 0.35971680
0.66931246 0.57843341 0.65124993
0.51840493 0.68231364 0.33415625
0.42350531 0.59334734 0.67995722
0.56255896 0.34267058 0.69357229
0.54184881 0.26906164 0.58296612
0.82937812 0.77939289 0.69888645
0.12138339 0.36598178 0.67321692
0.17146765 0.64492416 0.62719186
0.66999639 0.49694257 0.76401232
0.41197080 0.65424377 0.78290214
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
0.61511113 0.22770890 0.55983007
0.08163602 0.01448427 0.61908585
0.76791075 0.85756910 0.69484314
0.14866551 0.26926785 0.67478483
0.11951346 0.61328712 0.66031355
0.76773260 0.52598165 0.76793299
0.49202496 0.61130640 0.79787234
0.39635419 0.66460893 0.74407583
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.94789865 0.85839976 14.26190546
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34629050 3.38448531 12.56894212
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.21732442 5.76759587 14.48353577
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35010881 8.17818970 12.62776223
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.93211463 1.18491789 14.44769821
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.14882353 3.43844000 12.55306143
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.97063909 6.39599420 15.25324516
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18014909 8.34168097 12.75766708
9.40426974 3.77081476 15.24406034
5.28940009 2.09336311 15.22613114
5.56532815 4.99023348 16.44804630
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94573571 1.82038056 12.93613727
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47848311 4.26836432 13.94224578
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91162715 3.96365047 12.03549268
2.58763380 0.69298749 8.34566869
1.47283672 0.69759840 14.93347420
0.11913981 1.41836402 7.87318064
8.73472319 2.24656701 15.42156813
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.67633724 6.69523350 13.20137796
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65622058 9.19877801 13.85644096
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80193788 8.42728278 12.17494196
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01511609 5.24869592 15.91247173
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.63936408 1.95204474 13.02513528
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97027604 4.17532594 13.72483761
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.85943806 4.24794685 12.05341227
7.37668040 0.95852859 8.42850966
6.51102142 0.94313003 15.24975514
4.93529930 1.82046514 7.91529682
3.82543723 1.44684618 15.51672129
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.13458913 7.00236102 13.71207913
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63727735 9.53133596 13.90571148
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73593104 8.83729122 12.16395648
7.54638465 6.06966901 8.42733008
6.52199479 5.63644025 15.25727496
5.05150353 6.64868245 7.82850569
4.12677126 5.78176635 15.92982016
5.48175453 3.33909179 16.24878967
5.27994820 2.62182272 13.65754371
8.08172580 7.59465373 16.37328811
1.18279859 3.56624358 15.77191057
1.67083565 6.28434739 14.69365019
6.52865922 4.84236742 17.89903615
4.01437531 6.37516065 18.34158081
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
5.99383969 2.21886839 13.11551973
0.79548750 0.14113936 14.50374519
7.48276808 8.35642773 16.27856273
1.44864430 2.62383210 15.80864307
1.16457740 5.97606595 15.46961455
7.48103213 5.12533351 17.99088835
4.79444866 5.95676518 18.69229786
3.86220206 6.47616209 17.43197044
--------------------------------------------------------------------------------------------------------
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) : 0.4230160E+04 (-0.2385846E+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 = 45920.23951157
-Hartree energ DENC = -76035.44856769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.56786743
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02725864
eigenvalues EBANDS = -1927.28549070
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.16049566 eV
energy without entropy = 4230.13323702 energy(sigma->0) = 4230.15140944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4658657E+04 (-0.4564467E+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 = 45920.23951157
-Hartree energ DENC = -76035.44856769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.56786743
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00740803
eigenvalues EBANDS = -6585.92269757
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.49656183 eV
energy without entropy = -428.50396986 energy(sigma->0) = -428.49903118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5133278E+03 (-0.5110640E+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 = 45920.23951157
-Hartree energ DENC = -76035.44856769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.56786743
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02142158
eigenvalues EBANDS = -7099.26450402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.82435473 eV
energy without entropy = -941.84577630 energy(sigma->0) = -941.83149525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1230555E+02 (-0.1225825E+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 = 45920.23951157
-Hartree energ DENC = -76035.44856769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.56786743
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02109665
eigenvalues EBANDS = -7111.56972816
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.12990380 eV
energy without entropy = -954.15100045 energy(sigma->0) = -954.13693602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4050956E+00 (-0.4045233E+00)
number of electron 559.9999956 magnetization
augmentation part 51.9016470 magnetization
Broyden mixing:
rms(total) = 0.81014E+01 rms(broyden)= 0.80957E+01
rms(prec ) = 0.84147E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45920.23951157
-Hartree energ DENC = -76035.44856769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.56786743
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02090413
eigenvalues EBANDS = -7111.97463129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.53499945 eV
energy without entropy = -954.55590358 energy(sigma->0) = -954.54196749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1083420E+03 (-0.4717915E+02)
number of electron 559.9999965 magnetization
augmentation part 42.2301727 magnetization
Broyden mixing:
rms(total) = 0.37539E+01 rms(broyden)= 0.37516E+01
rms(prec ) = 0.37865E+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 = 45920.23951157
-Hartree energ DENC = -77343.04628884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.49091495
PAW double counting = 45744.58748435 -45347.91742624
entropy T*S EENTRO = 0.01208613
eigenvalues EBANDS = -5756.27647128
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19301837 eV
energy without entropy = -846.20510450 energy(sigma->0) = -846.19704708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4331646E+00 (-0.1448701E+01)
number of electron 559.9999967 magnetization
augmentation part 41.5563492 magnetization
Broyden mixing:
rms(total) = 0.14583E+01 rms(broyden)= 0.14581E+01
rms(prec ) = 0.14863E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
1.2721 1.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45920.23951157
-Hartree energ DENC = -77549.58355360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.42083997
PAW double counting = 65140.87423515 -64743.82427816
entropy T*S EENTRO = 0.01159849
eigenvalues EBANDS = -5560.61537819
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.75985379 eV
energy without entropy = -845.77145228 energy(sigma->0) = -845.76371995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3219623E+00 (-0.9516377E-01)
number of electron 559.9999966 magnetization
augmentation part 41.7661521 magnetization
Broyden mixing:
rms(total) = 0.60019E+00 rms(broyden)= 0.60018E+00
rms(prec ) = 0.61742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
1.0850 1.0850 2.5050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45920.23951157
-Hartree energ DENC = -77647.00105899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.30721980
PAW double counting = 74943.49910982 -74546.49786969
entropy T*S EENTRO = 0.01160732
eigenvalues EBANDS = -5466.71358231
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.43789148 eV
energy without entropy = -845.44949881 energy(sigma->0) = -845.44176059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3989909E-01 (-0.4209731E-01)
number of electron 559.9999966 magnetization
augmentation part 41.6920466 magnetization
Broyden mixing:
rms(total) = 0.85939E-01 rms(broyden)= 0.85894E-01
rms(prec ) = 0.96357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4936
2.5154 1.0355 1.0355 1.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45920.23951157
-Hartree energ DENC = -77774.09459821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.22289849
PAW double counting = 82777.84815226 -82381.41557785
entropy T*S EENTRO = 0.01160601
eigenvalues EBANDS = -5344.92715565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.39799239 eV
energy without entropy = -845.40959840 energy(sigma->0) = -845.40186106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4500560E-02 (-0.6934428E-02)
number of electron 559.9999966 magnetization
augmentation part 41.6509325 magnetization
Broyden mixing:
rms(total) = 0.59295E-01 rms(broyden)= 0.59266E-01
rms(prec ) = 0.67597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
2.5551 1.6584 1.0243 1.0243 0.6671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45920.23951157
-Hartree energ DENC = -77797.51349874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.74312757
PAW double counting = 82325.63393528 -81929.16588532
entropy T*S EENTRO = 0.01160586
eigenvalues EBANDS = -5322.06846016
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.40249295 eV
energy without entropy = -845.41409881 energy(sigma->0) = -845.40636157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1463148E-02 (-0.6500109E-03)
number of electron 559.9999966 magnetization
augmentation part 41.6632839 magnetization
Broyden mixing:
rms(total) = 0.33247E-01 rms(broyden)= 0.33244E-01
rms(prec ) = 0.42244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
2.5049 2.2445 1.0226 1.0226 1.0166 1.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45920.23951157
-Hartree energ DENC = -77809.56513556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87054706
PAW double counting = 82123.63590194 -81727.08748227
entropy T*S EENTRO = 0.01160915
eigenvalues EBANDS = -5310.22315269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.40102980 eV
energy without entropy = -845.41263895 energy(sigma->0) = -845.40489952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.9074810E-03 (-0.6669979E-03)
number of electron 559.9999966 magnetization
augmentation part 41.6641786 magnetization
Broyden mixing:
rms(total) = 0.11545E-01 rms(broyden)= 0.11533E-01
rms(prec ) = 0.21039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4963
2.9286 2.5098 1.1429 1.1429 0.9067 0.9214 0.9214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45920.23951157
-Hartree energ DENC = -77827.60571340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01246668
PAW double counting = 81804.29550383 -81407.68087869
entropy T*S EENTRO = 0.01161620
eigenvalues EBANDS = -5292.38979950
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.40012232 eV
energy without entropy = -845.41173852 energy(sigma->0) = -845.40399439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1536483E-02 (-0.3979465E-03)
number of electron 559.9999966 magnetization
augmentation part 41.6691262 magnetization
Broyden mixing:
rms(total) = 0.13244E-01 rms(broyden)= 0.13239E-01
rms(prec ) = 0.17723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
3.0962 2.5416 1.1483 1.1483 1.1429 1.1429 0.8853 0.8853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45920.23951157
-Hartree energ DENC = -77841.28113699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09117258
PAW double counting = 81709.34480855 -81312.68386514
entropy T*S EENTRO = 0.01162391
eigenvalues EBANDS = -5278.84094427
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.40165880 eV
energy without entropy = -845.41328271 energy(sigma->0) = -845.40553344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3157582E-02 (-0.2739413E-03)
number of electron 559.9999966 magnetization
augmentation part 41.6681382 magnetization
Broyden mixing:
rms(total) = 0.93074E-02 rms(broyden)= 0.92987E-02
rms(prec ) = 0.12409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6108
3.4813 2.3874 2.3874 1.1423 1.1423 0.9048 1.0171 1.0175 1.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45920.23951157
-Hartree energ DENC = -77849.59487463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12188214
PAW double counting = 81751.69043765 -81355.02859013
entropy T*S EENTRO = 0.01162769
eigenvalues EBANDS = -5270.56198167
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.40481639 eV
energy without entropy = -845.41644408 energy(sigma->0) = -845.40869228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4750648E-02 (-0.1293729E-03)
number of electron 559.9999966 magnetization
augmentation part 41.6665055 magnetization
Broyden mixing:
rms(total) = 0.40961E-02 rms(broyden)= 0.40901E-02
rms(prec ) = 0.57005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7134
4.8046 2.7776 2.4777 1.0728 1.0728 1.0932 1.0932 0.8870 0.9276 0.9276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45920.23951157
-Hartree energ DENC = -77859.83739290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16007775
PAW double counting = 81856.84215453 -81460.18668036
entropy T*S EENTRO = 0.01163468
eigenvalues EBANDS = -5260.35604330
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.40956703 eV
energy without entropy = -845.42120172 energy(sigma->0) = -845.41344526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1964607E-02 (-0.4408767E-04)
number of electron 559.9999966 magnetization
augmentation part 41.6651383 magnetization
Broyden mixing:
rms(total) = 0.36667E-02 rms(broyden)= 0.36653E-02
rms(prec ) = 0.43267E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7043
5.3159 2.7964 2.4789 1.0585 1.0585 1.1197 1.1197 0.8835 0.9479 0.9843
0.9843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45920.23951157
-Hartree energ DENC = -77864.08838653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16660148
PAW double counting = 81861.65794244 -81465.00586836
entropy T*S EENTRO = 0.01163846
eigenvalues EBANDS = -5256.11014169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.41153164 eV
energy without entropy = -845.42317010 energy(sigma->0) = -845.41541113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.9729542E-03 (-0.1809179E-04)
number of electron 559.9999966 magnetization
augmentation part 41.6654463 magnetization
Broyden mixing:
rms(total) = 0.23794E-02 rms(broyden)= 0.23780E-02
rms(prec ) = 0.28579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7391
5.7046 2.7984 2.4508 1.4316 1.4316 1.1784 1.0649 1.0649 0.8869 0.8869
0.9854 0.9854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45920.23951157
-Hartree energ DENC = -77865.21883428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16272026
PAW double counting = 81849.53212475 -81452.88034194
entropy T*S EENTRO = 0.01163976
eigenvalues EBANDS = -5254.97649570
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.41250459 eV
energy without entropy = -845.42414435 energy(sigma->0) = -845.41638451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.7950138E-03 (-0.2764013E-05)
number of electron 559.9999966 magnetization
augmentation part 41.6655964 magnetization
Broyden mixing:
rms(total) = 0.11902E-02 rms(broyden)= 0.11899E-02
rms(prec ) = 0.15603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8770
7.0351 3.2142 2.5316 2.4241 0.9598 0.9598 1.1863 1.1863 1.0398 1.0398
0.8766 0.9741 0.9741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45920.23951157
-Hartree energ DENC = -77865.95299900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15926821
PAW double counting = 81837.83980156 -81441.18905154
entropy T*S EENTRO = 0.01164049
eigenvalues EBANDS = -5254.23864188
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.41329961 eV
energy without entropy = -845.42494010 energy(sigma->0) = -845.41717977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.5241822E-03 (-0.3217754E-05)
number of electron 559.9999966 magnetization
augmentation part 41.6658925 magnetization
Broyden mixing:
rms(total) = 0.71832E-03 rms(broyden)= 0.71785E-03
rms(prec ) = 0.86023E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8808
7.2578 3.3576 2.5944 2.4731 1.3383 1.3383 0.9849 0.9849 1.0419 1.0419
0.8804 0.8804 1.0783 1.0783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45920.23951157
-Hartree energ DENC = -77866.59650213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15629114
PAW double counting = 81832.90536152 -81436.25551407
entropy T*S EENTRO = 0.01164191
eigenvalues EBANDS = -5253.59178472
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.41382379 eV
energy without entropy = -845.42546570 energy(sigma->0) = -845.41770443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.1164413E-03 (-0.3289684E-05)
number of electron 559.9999966 magnetization
augmentation part 41.6656638 magnetization
Broyden mixing:
rms(total) = 0.67985E-03 rms(broyden)= 0.67871E-03
rms(prec ) = 0.74521E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8282
7.4605 3.4478 2.7775 2.4671 1.2770 1.2770 0.9869 0.9869 1.1232 1.1232
0.9520 0.8701 0.8701 0.9020 0.9020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45920.23951157
-Hartree energ DENC = -77866.68352735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15890278
PAW double counting = 81833.43262808 -81436.78245144
entropy T*S EENTRO = 0.01164252
eigenvalues EBANDS = -5253.50781739
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.41394023 eV
energy without entropy = -845.42558275 energy(sigma->0) = -845.41782107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.2999835E-04 (-0.4075766E-06)
number of electron 559.9999966 magnetization
augmentation part 41.6658288 magnetization
Broyden mixing:
rms(total) = 0.57008E-03 rms(broyden)= 0.57002E-03
rms(prec ) = 0.61247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8056
7.4516 3.5432 2.7877 2.4494 1.3931 1.3931 1.2149 1.0612 1.0612 0.9017
0.9017 0.8529 0.9894 0.9894 0.9494 0.9494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45920.23951157
-Hartree energ DENC = -77866.70003521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15824993
PAW double counting = 81832.78992098 -81436.13887087
entropy T*S EENTRO = 0.01164261
eigenvalues EBANDS = -5253.49156023
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.41397023 eV
energy without entropy = -845.42561284 energy(sigma->0) = -845.41785110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1879277E-04 (-0.1882379E-06)
number of electron 559.9999966 magnetization
augmentation part 41.6658370 magnetization
Broyden mixing:
rms(total) = 0.29480E-03 rms(broyden)= 0.29468E-03
rms(prec ) = 0.32747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9051
7.9797 4.5568 2.9169 2.4825 2.0345 1.3286 1.3286 1.0131 1.0131 0.9681
0.9681 1.0757 1.0042 1.0042 0.9570 0.8778 0.8778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45920.23951157
-Hartree energ DENC = -77866.70652983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15872779
PAW double counting = 81834.00750352 -81437.35611491
entropy T*S EENTRO = 0.01164275
eigenvalues EBANDS = -5253.48590091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.41398902 eV
energy without entropy = -845.42563177 energy(sigma->0) = -845.41786994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1477509E-04 (-0.1422990E-06)
number of electron 559.9999966 magnetization
augmentation part 41.6658129 magnetization
Broyden mixing:
rms(total) = 0.12627E-03 rms(broyden)= 0.12613E-03
rms(prec ) = 0.14498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8868
8.0905 4.6198 2.8967 2.4833 2.2769 1.3044 1.3044 1.0557 1.0557 0.9805
0.9805 1.1500 1.0645 1.0645 1.0051 0.8856 0.8856 0.8581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45920.23951157
-Hartree energ DENC = -77866.74735747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15936340
PAW double counting = 81834.71202239 -81438.06027662
entropy T*S EENTRO = 0.01164304
eigenvalues EBANDS = -5253.44608110
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.41400380 eV
energy without entropy = -845.42564684 energy(sigma->0) = -845.41788481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1791101E-05 (-0.6508774E-07)
number of electron 559.9999966 magnetization
augmentation part 41.6658129 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45920.23951157
-Hartree energ DENC = -77866.76181967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15960930
PAW double counting = 81835.19733494 -81438.54568015
entropy T*S EENTRO = 0.01164322
eigenvalues EBANDS = -5253.43177579
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.41400559 eV
energy without entropy = -845.42564881 energy(sigma->0) = -845.41788666
--------------------------------------------------------------------------------------------------------
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 -90.2716 2 -90.2800 3 -90.1604 4 -89.9643 5 -90.0298
6 -90.2170 7 -90.3661 8 -90.1627 9 -90.2261 10 -90.3095
11 -89.9385 12 -90.3861 13 -90.2051 14 -90.2695 15 -90.4162
16 -90.2604 17 -91.1153 18 -89.9774 19 -90.3407 20 -90.1878
21 -90.4092 22 -90.2079 23 -90.1569 24 -90.6280 25 -89.9578
26 -90.5207 27 -90.1829 28 -91.1401 29 -90.7545 30 -90.5537
31 -91.1298 32 -75.4591 33 -76.2618 34 -76.1397 35 -75.9712
36 -76.4729 37 -76.0849 38 -76.1336 39 -75.8103 40 -76.0640
41 -76.1982 42 -76.0727 43 -75.7114 44 -76.1674 45 -76.2793
46 -76.1691 47 -76.6817 48 -75.4870 49 -75.9560 50 -76.0936
51 -76.0787 52 -76.4452 53 -76.1905 54 -76.1479 55 -76.1647
56 -76.0528 57 -76.2784 58 -76.0534 59 -76.3267 60 -76.1005
61 -76.0561 62 -76.5016 63 -75.4877 64 -76.4532 65 -76.1218
66 -76.8655 67 -76.5223 68 -76.3877 69 -76.1056 70 -76.5443
71 -76.0747 72 -76.3095 73 -76.0581 74 -76.4996 75 -76.2418
76 -76.6972 77 -76.2614 78 -76.2743 79 -75.5128 80 -76.0664
81 -76.0804 82 -76.4584 83 -76.5091 84 -76.2011 85 -76.1473
86 -76.8694 87 -76.0523 88 -76.4808 89 -76.0414 90 -76.4319
91 -76.1536 92 -76.0990 93 -76.1652 94 -76.2755 95 -76.2598
96 -76.3751 97 -76.2727 98 -76.2907 99 -76.0534 100 -76.0405
101 -75.2195 102 -38.9470 103 -40.6866 104 -38.9841 105 -40.6467
106 -38.9590 107 -40.7290 108 -38.9887 109 -40.7149 110 -40.3494
111 -40.2958 112 -40.5049 113 -40.1554 114 -40.0609 115 -40.0541
116 -39.7502 117 -39.9113
E-fermi : -1.8031 XC(G=0): -6.1458 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3507 2.00000
2 -21.8349 2.00000
3 -21.7400 2.00000
4 -21.6368 2.00000
5 -21.6027 2.00000
6 -21.5170 2.00000
7 -21.5026 2.00000
8 -21.4516 2.00000
9 -21.4004 2.00000
10 -21.3952 2.00000
11 -21.3565 2.00000
12 -21.3211 2.00000
13 -21.2906 2.00000
14 -21.1223 2.00000
15 -21.1112 2.00000
16 -21.0697 2.00000
17 -21.0463 2.00000
18 -20.9965 2.00000
19 -20.9851 2.00000
20 -20.9396 2.00000
21 -20.8742 2.00000
22 -20.8495 2.00000
23 -20.7936 2.00000
24 -20.7876 2.00000
25 -20.7039 2.00000
26 -20.6039 2.00000
27 -20.5756 2.00000
28 -20.5145 2.00000
29 -20.4885 2.00000
30 -20.4602 2.00000
31 -20.4065 2.00000
32 -20.3563 2.00000
33 -20.3441 2.00000
34 -20.2857 2.00000
35 -20.2774 2.00000
36 -20.2344 2.00000
37 -20.2195 2.00000
38 -20.1796 2.00000
39 -20.1595 2.00000
40 -20.1391 2.00000
41 -20.0962 2.00000
42 -20.0734 2.00000
43 -20.0315 2.00000
44 -20.0192 2.00000
45 -19.9920 2.00000
46 -19.9640 2.00000
47 -19.9278 2.00000
48 -19.9229 2.00000
49 -19.9033 2.00000
50 -19.8887 2.00000
51 -19.8697 2.00000
52 -19.8651 2.00000
53 -19.8329 2.00000
54 -19.8133 2.00000
55 -19.8044 2.00000
56 -19.7960 2.00000
57 -19.7958 2.00000
58 -19.7766 2.00000
59 -19.7493 2.00000
60 -19.7247 2.00000
61 -19.7064 2.00000
62 -19.7013 2.00000
63 -19.6852 2.00000
64 -19.6679 2.00000
65 -19.6637 2.00000
66 -19.6428 2.00000
67 -19.5934 2.00000
68 -19.5649 2.00000
69 -19.5476 2.00000
70 -19.4184 2.00000
71 -11.6823 2.00000
72 -11.2390 2.00000
73 -11.1206 2.00000
74 -10.9146 2.00000
75 -10.8913 2.00000
76 -10.8564 2.00000
77 -10.8052 2.00000
78 -10.7711 2.00000
79 -10.7631 2.00000
80 -10.6764 2.00000
81 -10.4603 2.00000
82 -10.0281 2.00000
83 -10.0155 2.00000
84 -9.9849 2.00000
85 -9.9206 2.00000
86 -9.9032 2.00000
87 -9.8904 2.00000
88 -9.8372 2.00000
89 -9.8056 2.00000
90 -9.6556 2.00000
91 -9.6504 2.00000
92 -9.4239 2.00000
93 -9.1777 2.00000
94 -9.0281 2.00000
95 -8.9979 2.00000
96 -8.9520 2.00000
97 -8.8726 2.00000
98 -8.8428 2.00000
99 -8.7778 2.00000
100 -8.7560 2.00000
101 -8.7145 2.00000
102 -8.6465 2.00000
103 -8.5912 2.00000
104 -8.4527 2.00000
105 -8.4464 2.00000
106 -8.3891 2.00000
107 -8.2796 2.00000
108 -8.2347 2.00000
109 -8.1765 2.00000
110 -8.1150 2.00000
111 -8.0883 2.00000
112 -8.0490 2.00000
113 -8.0259 2.00000
114 -8.0110 2.00000
115 -7.9853 2.00000
116 -7.9536 2.00000
117 -7.9422 2.00000
118 -7.9099 2.00000
119 -7.9000 2.00000
120 -7.8859 2.00000
121 -7.8569 2.00000
122 -7.8114 2.00000
123 -7.7785 2.00000
124 -7.7668 2.00000
125 -7.7335 2.00000
126 -7.6886 2.00000
127 -7.6690 2.00000
128 -7.6492 2.00000
129 -7.5754 2.00000
130 -7.5561 2.00000
131 -7.5336 2.00000
132 -7.4913 2.00000
133 -7.4641 2.00000
134 -7.4394 2.00000
135 -7.4219 2.00000
136 -7.3244 2.00000
137 -7.2961 2.00000
138 -7.2771 2.00000
139 -7.1019 2.00000
140 -7.0049 2.00000
141 -6.8640 2.00000
142 -6.5292 2.00000
143 -6.1654 2.00000
144 -5.9063 2.00000
145 -5.7894 2.00000
146 -5.7646 2.00000
147 -5.6922 2.00000
148 -5.6828 2.00000
149 -5.6369 2.00000
150 -5.6085 2.00000
151 -5.5743 2.00000
152 -5.5497 2.00000
153 -5.5233 2.00000
154 -5.4749 2.00000
155 -5.4283 2.00000
156 -5.4191 2.00000
157 -5.4118 2.00000
158 -5.4036 2.00000
159 -5.3864 2.00000
160 -5.3514 2.00000
161 -5.3244 2.00000
162 -5.2978 2.00000
163 -5.2822 2.00000
164 -5.2387 2.00000
165 -5.2215 2.00000
166 -5.1924 2.00000
167 -5.1514 2.00000
168 -5.0980 2.00000
169 -5.0598 2.00000
170 -5.0508 2.00000
171 -5.0068 2.00000
172 -4.9958 2.00000
173 -4.9701 2.00000
174 -4.9544 2.00000
175 -4.9215 2.00000
176 -4.9188 2.00000
177 -4.8762 2.00000
178 -4.8582 2.00000
179 -4.8335 2.00000
180 -4.8141 2.00000
181 -4.7991 2.00000
182 -4.7728 2.00000
183 -4.7693 2.00000
184 -4.7087 2.00000
185 -4.7053 2.00000
186 -4.6815 2.00000
187 -4.6720 2.00000
188 -4.6610 2.00000
189 -4.6260 2.00000
190 -4.6088 2.00000
191 -4.5791 2.00000
192 -4.5482 2.00000
193 -4.5295 2.00000
194 -4.5035 2.00000
195 -4.5014 2.00000
196 -4.4631 2.00000
197 -4.4412 2.00000
198 -4.4185 2.00000
199 -4.3804 2.00000
200 -4.3688 2.00000
201 -4.3559 2.00000
202 -4.3216 2.00000
203 -4.3027 2.00000
204 -4.2900 2.00000
205 -4.2704 2.00000
206 -4.2422 2.00000
207 -4.2219 2.00000
208 -4.1923 2.00000
209 -4.1762 2.00000
210 -4.1734 2.00000
211 -4.1327 2.00000
212 -4.1031 2.00000
213 -4.0906 2.00000
214 -4.0304 2.00000
215 -4.0083 2.00000
216 -3.9870 2.00000
217 -3.9498 2.00000
218 -3.9446 2.00000
219 -3.9109 2.00000
220 -3.8910 2.00000
221 -3.8700 2.00000
222 -3.8580 2.00000
223 -3.8310 2.00000
224 -3.7963 2.00000
225 -3.7745 2.00000
226 -3.7643 2.00000
227 -3.7431 2.00000
228 -3.7240 2.00000
229 -3.7048 2.00000
230 -3.6970 2.00000
231 -3.6706 2.00000
232 -3.6565 2.00000
233 -3.6181 2.00000
234 -3.6009 2.00000
235 -3.5712 2.00000
236 -3.5399 2.00000
237 -3.5273 2.00000
238 -3.5135 2.00000
239 -3.4884 2.00000
240 -3.4722 2.00000
241 -3.4472 2.00000
242 -3.4066 2.00000
243 -3.3929 2.00000
244 -3.3592 2.00000
245 -3.3347 2.00000
246 -3.3154 2.00000
247 -3.3085 2.00000
248 -3.2814 2.00000
249 -3.2506 2.00000
250 -3.2367 2.00000
251 -3.2105 2.00000
252 -3.2071 2.00000
253 -3.1760 2.00000
254 -3.1312 2.00000
255 -3.1256 2.00000
256 -3.0883 2.00000
257 -3.0847 2.00000
258 -3.0666 2.00000
259 -3.0445 2.00000
260 -3.0379 2.00000
261 -3.0147 2.00000
262 -3.0063 2.00000
263 -2.9726 2.00000
264 -2.9623 2.00000
265 -2.9573 2.00000
266 -2.8973 2.00000
267 -2.8720 2.00000
268 -2.8427 2.00000
269 -2.8184 2.00000
270 -2.7863 2.00000
271 -2.7227 2.00000
272 -2.6781 2.00000
273 -2.6523 2.00000
274 -2.6417 2.00000
275 -2.5757 2.00000
276 -2.5211 2.00000
277 -2.5107 2.00001
278 -2.4379 2.00007
279 -2.4350 2.00007
280 -1.9717 2.00043
281 2.3600 -0.00000
282 3.0694 -0.00000
283 3.1808 -0.00000
284 3.7062 0.00000
285 4.3791 0.00000
286 4.4314 0.00000
287 4.4586 0.00000
288 4.4732 0.00000
289 4.5893 0.00000
290 4.6707 0.00000
291 4.8005 0.00000
292 4.9120 0.00000
293 5.1499 0.00000
294 5.1950 0.00000
295 5.2398 0.00000
296 5.2968 0.00000
297 5.3581 0.00000
298 5.3829 0.00000
299 5.4291 0.00000
300 5.4621 0.00000
301 5.5797 0.00000
302 5.6621 0.00000
303 5.6791 0.00000
304 5.7450 0.00000
305 5.7784 0.00000
306 5.8475 0.00000
307 5.9306 0.00000
308 6.0105 0.00000
309 6.0365 0.00000
310 6.0920 0.00000
311 6.1811 0.00000
312 6.2293 0.00000
313 6.2333 0.00000
314 6.2559 0.00000
315 6.2927 0.00000
316 6.3316 0.00000
317 6.3648 0.00000
318 6.3960 0.00000
319 6.4083 0.00000
320 6.4323 0.00000
321 6.5463 0.00000
322 6.5563 0.00000
323 6.5833 0.00000
324 6.6252 0.00000
325 6.6486 0.00000
326 6.6741 0.00000
327 6.7134 0.00000
328 6.7351 0.00000
329 6.7850 0.00000
330 6.8083 0.00000
331 6.8255 0.00000
332 6.8306 0.00000
333 6.8697 0.00000
334 6.8914 0.00000
335 6.9212 0.00000
336 6.9450 0.00000
337 6.9796 0.00000
338 6.9990 0.00000
339 7.0438 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.3341 2.00000
2 -21.8338 2.00000
3 -21.7523 2.00000
4 -21.6592 2.00000
5 -21.5573 2.00000
6 -21.5419 2.00000
7 -21.5291 2.00000
8 -21.4327 2.00000
9 -21.3799 2.00000
10 -21.3416 2.00000
11 -21.3047 2.00000
12 -21.2936 2.00000
13 -21.2826 2.00000
14 -21.2697 2.00000
15 -21.2197 2.00000
16 -21.1870 2.00000
17 -21.1092 2.00000
18 -21.0887 2.00000
19 -20.8989 2.00000
20 -20.8352 2.00000
21 -20.8308 2.00000
22 -20.7944 2.00000
23 -20.7744 2.00000
24 -20.6666 2.00000
25 -20.6501 2.00000
26 -20.6142 2.00000
27 -20.5836 2.00000
28 -20.5733 2.00000
29 -20.5320 2.00000
30 -20.4488 2.00000
31 -20.3756 2.00000
32 -20.3566 2.00000
33 -20.2906 2.00000
34 -20.2844 2.00000
35 -20.2668 2.00000
36 -20.2461 2.00000
37 -20.2108 2.00000
38 -20.1861 2.00000
39 -20.1565 2.00000
40 -20.1325 2.00000
41 -20.0925 2.00000
42 -20.0378 2.00000
43 -20.0141 2.00000
44 -20.0039 2.00000
45 -19.9909 2.00000
46 -19.9627 2.00000
47 -19.9484 2.00000
48 -19.9374 2.00000
49 -19.9077 2.00000
50 -19.9017 2.00000
51 -19.8894 2.00000
52 -19.8668 2.00000
53 -19.8541 2.00000
54 -19.8259 2.00000
55 -19.8067 2.00000
56 -19.7924 2.00000
57 -19.7876 2.00000
58 -19.7694 2.00000
59 -19.7578 2.00000
60 -19.7446 2.00000
61 -19.7324 2.00000
62 -19.7194 2.00000
63 -19.7018 2.00000
64 -19.6805 2.00000
65 -19.6624 2.00000
66 -19.6435 2.00000
67 -19.5837 2.00000
68 -19.5638 2.00000
69 -19.5518 2.00000
70 -19.4184 2.00000
71 -11.4623 2.00000
72 -11.3487 2.00000
73 -11.1508 2.00000
74 -11.0160 2.00000
75 -10.9477 2.00000
76 -10.8252 2.00000
77 -10.6712 2.00000
78 -10.5973 2.00000
79 -10.5891 2.00000
80 -10.5441 2.00000
81 -10.5144 2.00000
82 -10.4931 2.00000
83 -10.4326 2.00000
84 -10.3031 2.00000
85 -9.9456 2.00000
86 -9.9208 2.00000
87 -9.8568 2.00000
88 -9.7064 2.00000
89 -9.5201 2.00000
90 -9.2453 2.00000
91 -9.2273 2.00000
92 -9.1983 2.00000
93 -9.1917 2.00000
94 -9.1835 2.00000
95 -9.1466 2.00000
96 -9.0853 2.00000
97 -9.0392 2.00000
98 -9.0049 2.00000
99 -8.8889 2.00000
100 -8.7704 2.00000
101 -8.7403 2.00000
102 -8.6423 2.00000
103 -8.5605 2.00000
104 -8.4992 2.00000
105 -8.4268 2.00000
106 -8.3993 2.00000
107 -8.3129 2.00000
108 -8.2034 2.00000
109 -8.1878 2.00000
110 -8.1137 2.00000
111 -8.0570 2.00000
112 -8.0459 2.00000
113 -8.0349 2.00000
114 -7.9962 2.00000
115 -7.9737 2.00000
116 -7.9237 2.00000
117 -7.9117 2.00000
118 -7.8887 2.00000
119 -7.8841 2.00000
120 -7.8738 2.00000
121 -7.8246 2.00000
122 -7.7982 2.00000
123 -7.7341 2.00000
124 -7.7274 2.00000
125 -7.7218 2.00000
126 -7.6846 2.00000
127 -7.6723 2.00000
128 -7.6587 2.00000
129 -7.6336 2.00000
130 -7.5499 2.00000
131 -7.5435 2.00000
132 -7.4954 2.00000
133 -7.4656 2.00000
134 -7.4419 2.00000
135 -7.4170 2.00000
136 -7.3914 2.00000
137 -7.3420 2.00000
138 -7.3340 2.00000
139 -7.0818 2.00000
140 -6.9749 2.00000
141 -6.8458 2.00000
142 -6.5734 2.00000
143 -6.0836 2.00000
144 -5.9277 2.00000
145 -5.7811 2.00000
146 -5.7430 2.00000
147 -5.7366 2.00000
148 -5.7171 2.00000
149 -5.6581 2.00000
150 -5.6030 2.00000
151 -5.5859 2.00000
152 -5.5614 2.00000
153 -5.5301 2.00000
154 -5.4806 2.00000
155 -5.4584 2.00000
156 -5.3898 2.00000
157 -5.3491 2.00000
158 -5.3424 2.00000
159 -5.3254 2.00000
160 -5.3158 2.00000
161 -5.3004 2.00000
162 -5.2607 2.00000
163 -5.2294 2.00000
164 -5.2057 2.00000
165 -5.1948 2.00000
166 -5.1694 2.00000
167 -5.1415 2.00000
168 -5.1311 2.00000
169 -5.0988 2.00000
170 -5.0822 2.00000
171 -5.0559 2.00000
172 -5.0217 2.00000
173 -5.0192 2.00000
174 -4.9877 2.00000
175 -4.9780 2.00000
176 -4.9507 2.00000
177 -4.9132 2.00000
178 -4.8979 2.00000
179 -4.8867 2.00000
180 -4.8419 2.00000
181 -4.8056 2.00000
182 -4.7813 2.00000
183 -4.7371 2.00000
184 -4.7156 2.00000
185 -4.7019 2.00000
186 -4.6653 2.00000
187 -4.6524 2.00000
188 -4.6217 2.00000
189 -4.6140 2.00000
190 -4.5680 2.00000
191 -4.5569 2.00000
192 -4.5201 2.00000
193 -4.5173 2.00000
194 -4.4983 2.00000
195 -4.4803 2.00000
196 -4.4485 2.00000
197 -4.4254 2.00000
198 -4.3905 2.00000
199 -4.3738 2.00000
200 -4.3683 2.00000
201 -4.3345 2.00000
202 -4.3215 2.00000
203 -4.3057 2.00000
204 -4.2485 2.00000
205 -4.2349 2.00000
206 -4.2101 2.00000
207 -4.2019 2.00000
208 -4.1905 2.00000
209 -4.1660 2.00000
210 -4.1391 2.00000
211 -4.1113 2.00000
212 -4.0913 2.00000
213 -4.0807 2.00000
214 -4.0653 2.00000
215 -4.0435 2.00000
216 -4.0122 2.00000
217 -3.9601 2.00000
218 -3.9547 2.00000
219 -3.9213 2.00000
220 -3.9102 2.00000
221 -3.8951 2.00000
222 -3.8541 2.00000
223 -3.8477 2.00000
224 -3.8325 2.00000
225 -3.8245 2.00000
226 -3.7860 2.00000
227 -3.7652 2.00000
228 -3.7306 2.00000
229 -3.7197 2.00000
230 -3.7157 2.00000
231 -3.6864 2.00000
232 -3.6551 2.00000
233 -3.6412 2.00000
234 -3.6168 2.00000
235 -3.5982 2.00000
236 -3.5666 2.00000
237 -3.5522 2.00000
238 -3.5369 2.00000
239 -3.5241 2.00000
240 -3.4830 2.00000
241 -3.4100 2.00000
242 -3.3817 2.00000
243 -3.3504 2.00000
244 -3.3320 2.00000
245 -3.3171 2.00000
246 -3.3038 2.00000
247 -3.2939 2.00000
248 -3.2852 2.00000
249 -3.2669 2.00000
250 -3.2514 2.00000
251 -3.2033 2.00000
252 -3.1635 2.00000
253 -3.1363 2.00000
254 -3.1169 2.00000
255 -3.1127 2.00000
256 -3.1080 2.00000
257 -3.0741 2.00000
258 -3.0620 2.00000
259 -3.0483 2.00000
260 -3.0320 2.00000
261 -3.0088 2.00000
262 -2.9833 2.00000
263 -2.9687 2.00000
264 -2.9590 2.00000
265 -2.9317 2.00000
266 -2.9176 2.00000
267 -2.8730 2.00000
268 -2.8601 2.00000
269 -2.8346 2.00000
270 -2.7645 2.00000
271 -2.7413 2.00000
272 -2.6741 2.00000
273 -2.6449 2.00000
274 -2.6361 2.00000
275 -2.5930 2.00000
276 -2.5323 2.00000
277 -2.5283 2.00000
278 -2.4791 2.00002
279 -2.4391 2.00007
280 -1.9708 1.99840
281 2.6010 -0.00000
282 3.0647 -0.00000
283 3.5918 0.00000
284 3.6471 0.00000
285 3.9073 0.00000
286 4.1295 0.00000
287 4.2651 0.00000
288 4.5985 0.00000
289 4.7169 0.00000
290 4.7525 0.00000
291 4.7889 0.00000
292 4.7997 0.00000
293 4.9392 0.00000
294 5.0656 0.00000
295 5.1333 0.00000
296 5.1782 0.00000
297 5.3296 0.00000
298 5.3996 0.00000
299 5.5568 0.00000
300 5.6239 0.00000
301 5.6676 0.00000
302 5.6879 0.00000
303 5.7472 0.00000
304 5.7823 0.00000
305 5.8390 0.00000
306 5.9066 0.00000
307 5.9338 0.00000
308 6.0268 0.00000
309 6.0504 0.00000
310 6.1329 0.00000
311 6.1422 0.00000
312 6.1809 0.00000
313 6.2122 0.00000
314 6.2869 0.00000
315 6.3386 0.00000
316 6.3666 0.00000
317 6.3840 0.00000
318 6.4396 0.00000
319 6.4696 0.00000
320 6.5253 0.00000
321 6.5556 0.00000
322 6.5680 0.00000
323 6.5986 0.00000
324 6.6171 0.00000
325 6.6883 0.00000
326 6.7124 0.00000
327 6.7453 0.00000
328 6.7669 0.00000
329 6.7841 0.00000
330 6.8058 0.00000
331 6.8322 0.00000
332 6.8602 0.00000
333 6.8774 0.00000
334 6.8964 0.00000
335 6.9134 0.00000
336 6.9482 0.00000
337 6.9581 0.00000
338 6.9866 0.00000
339 7.0380 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.3386 2.00000
2 -21.8061 2.00000
3 -21.7310 2.00000
4 -21.6740 2.00000
5 -21.5999 2.00000
6 -21.5437 2.00000
7 -21.5242 2.00000
8 -21.4359 2.00000
9 -21.3681 2.00000
10 -21.3429 2.00000
11 -21.3186 2.00000
12 -21.2754 2.00000
13 -21.2521 2.00000
14 -21.2452 2.00000
15 -21.2409 2.00000
16 -21.2233 2.00000
17 -21.1878 2.00000
18 -20.9649 2.00000
19 -20.9319 2.00000
20 -20.8544 2.00000
21 -20.8234 2.00000
22 -20.7876 2.00000
23 -20.7488 2.00000
24 -20.7027 2.00000
25 -20.6551 2.00000
26 -20.6232 2.00000
27 -20.5623 2.00000
28 -20.5498 2.00000
29 -20.5288 2.00000
30 -20.5015 2.00000
31 -20.4256 2.00000
32 -20.3528 2.00000
33 -20.2988 2.00000
34 -20.2920 2.00000
35 -20.2452 2.00000
36 -20.2247 2.00000
37 -20.2148 2.00000
38 -20.1888 2.00000
39 -20.1383 2.00000
40 -20.1212 2.00000
41 -20.0915 2.00000
42 -20.0421 2.00000
43 -20.0187 2.00000
44 -19.9998 2.00000
45 -19.9916 2.00000
46 -19.9546 2.00000
47 -19.9295 2.00000
48 -19.9090 2.00000
49 -19.9021 2.00000
50 -19.8792 2.00000
51 -19.8704 2.00000
52 -19.8567 2.00000
53 -19.8467 2.00000
54 -19.8297 2.00000
55 -19.8135 2.00000
56 -19.8132 2.00000
57 -19.7926 2.00000
58 -19.7806 2.00000
59 -19.7674 2.00000
60 -19.7487 2.00000
61 -19.7327 2.00000
62 -19.6974 2.00000
63 -19.6901 2.00000
64 -19.6709 2.00000
65 -19.6616 2.00000
66 -19.6417 2.00000
67 -19.6351 2.00000
68 -19.6076 2.00000
69 -19.5406 2.00000
70 -19.4163 2.00000
71 -11.4893 2.00000
72 -11.4055 2.00000
73 -11.1656 2.00000
74 -11.0276 2.00000
75 -10.8131 2.00000
76 -10.7938 2.00000
77 -10.6672 2.00000
78 -10.6225 2.00000
79 -10.5675 2.00000
80 -10.5064 2.00000
81 -10.4908 2.00000
82 -10.4763 2.00000
83 -10.4310 2.00000
84 -10.3956 2.00000
85 -9.9573 2.00000
86 -9.9303 2.00000
87 -9.8805 2.00000
88 -9.7750 2.00000
89 -9.3760 2.00000
90 -9.2737 2.00000
91 -9.2637 2.00000
92 -9.2178 2.00000
93 -9.1841 2.00000
94 -9.1770 2.00000
95 -9.1174 2.00000
96 -9.0955 2.00000
97 -9.0767 2.00000
98 -8.9859 2.00000
99 -8.8276 2.00000
100 -8.7661 2.00000
101 -8.5887 2.00000
102 -8.5425 2.00000
103 -8.4853 2.00000
104 -8.4439 2.00000
105 -8.4181 2.00000
106 -8.3870 2.00000
107 -8.3621 2.00000
108 -8.3429 2.00000
109 -8.3033 2.00000
110 -8.2364 2.00000
111 -8.1874 2.00000
112 -8.0991 2.00000
113 -8.0808 2.00000
114 -8.0013 2.00000
115 -7.9903 2.00000
116 -7.9498 2.00000
117 -7.9244 2.00000
118 -7.9001 2.00000
119 -7.8459 2.00000
120 -7.8385 2.00000
121 -7.7966 2.00000
122 -7.7921 2.00000
123 -7.7482 2.00000
124 -7.7151 2.00000
125 -7.7097 2.00000
126 -7.6860 2.00000
127 -7.6582 2.00000
128 -7.6496 2.00000
129 -7.5907 2.00000
130 -7.5764 2.00000
131 -7.5291 2.00000
132 -7.5027 2.00000
133 -7.4969 2.00000
134 -7.4758 2.00000
135 -7.3873 2.00000
136 -7.3800 2.00000
137 -7.3558 2.00000
138 -7.3014 2.00000
139 -7.0851 2.00000
140 -7.0173 2.00000
141 -6.8729 2.00000
142 -6.5243 2.00000
143 -6.1131 2.00000
144 -5.9268 2.00000
145 -5.8329 2.00000
146 -5.6780 2.00000
147 -5.6659 2.00000
148 -5.6144 2.00000
149 -5.5995 2.00000
150 -5.5631 2.00000
151 -5.5532 2.00000
152 -5.5421 2.00000
153 -5.5089 2.00000
154 -5.4908 2.00000
155 -5.4650 2.00000
156 -5.4380 2.00000
157 -5.4162 2.00000
158 -5.3947 2.00000
159 -5.3534 2.00000
160 -5.3310 2.00000
161 -5.3131 2.00000
162 -5.2626 2.00000
163 -5.2405 2.00000
164 -5.1906 2.00000
165 -5.1587 2.00000
166 -5.1421 2.00000
167 -5.1321 2.00000
168 -5.1042 2.00000
169 -5.0689 2.00000
170 -5.0623 2.00000
171 -5.0502 2.00000
172 -5.0351 2.00000
173 -5.0032 2.00000
174 -4.9742 2.00000
175 -4.9404 2.00000
176 -4.9251 2.00000
177 -4.8874 2.00000
178 -4.8788 2.00000
179 -4.8548 2.00000
180 -4.8173 2.00000
181 -4.7926 2.00000
182 -4.7828 2.00000
183 -4.7764 2.00000
184 -4.7375 2.00000
185 -4.7263 2.00000
186 -4.7096 2.00000
187 -4.6933 2.00000
188 -4.6653 2.00000
189 -4.6525 2.00000
190 -4.6022 2.00000
191 -4.5868 2.00000
192 -4.5708 2.00000
193 -4.5479 2.00000
194 -4.5240 2.00000
195 -4.4785 2.00000
196 -4.4483 2.00000
197 -4.4341 2.00000
198 -4.4124 2.00000
199 -4.3600 2.00000
200 -4.3352 2.00000
201 -4.3217 2.00000
202 -4.2794 2.00000
203 -4.2542 2.00000
204 -4.2437 2.00000
205 -4.2216 2.00000
206 -4.2068 2.00000
207 -4.1891 2.00000
208 -4.1631 2.00000
209 -4.1505 2.00000
210 -4.1209 2.00000
211 -4.1136 2.00000
212 -4.0936 2.00000
213 -4.0747 2.00000
214 -4.0435 2.00000
215 -4.0352 2.00000
216 -4.0056 2.00000
217 -3.9977 2.00000
218 -3.9778 2.00000
219 -3.9554 2.00000
220 -3.9448 2.00000
221 -3.9144 2.00000
222 -3.9112 2.00000
223 -3.8818 2.00000
224 -3.8357 2.00000
225 -3.8321 2.00000
226 -3.7851 2.00000
227 -3.7499 2.00000
228 -3.7246 2.00000
229 -3.6978 2.00000
230 -3.6838 2.00000
231 -3.6655 2.00000
232 -3.6557 2.00000
233 -3.6375 2.00000
234 -3.6178 2.00000
235 -3.5723 2.00000
236 -3.5609 2.00000
237 -3.5173 2.00000
238 -3.5002 2.00000
239 -3.4502 2.00000
240 -3.4259 2.00000
241 -3.4134 2.00000
242 -3.3888 2.00000
243 -3.3849 2.00000
244 -3.3606 2.00000
245 -3.3368 2.00000
246 -3.2860 2.00000
247 -3.2777 2.00000
248 -3.2687 2.00000
249 -3.2498 2.00000
250 -3.2383 2.00000
251 -3.2104 2.00000
252 -3.2041 2.00000
253 -3.1638 2.00000
254 -3.1365 2.00000
255 -3.1275 2.00000
256 -3.1237 2.00000
257 -3.0904 2.00000
258 -3.0873 2.00000
259 -3.0791 2.00000
260 -3.0515 2.00000
261 -3.0220 2.00000
262 -2.9817 2.00000
263 -2.9741 2.00000
264 -2.9538 2.00000
265 -2.9235 2.00000
266 -2.9192 2.00000
267 -2.8713 2.00000
268 -2.8564 2.00000
269 -2.8416 2.00000
270 -2.8042 2.00000
271 -2.7183 2.00000
272 -2.6680 2.00000
273 -2.6461 2.00000
274 -2.6318 2.00000
275 -2.6264 2.00000
276 -2.5233 2.00000
277 -2.4903 2.00001
278 -2.4722 2.00002
279 -2.4564 2.00004
280 -1.9721 2.00139
281 2.6125 -0.00000
282 3.1191 -0.00000
283 3.5970 0.00000
284 3.6303 0.00000
285 3.7646 0.00000
286 4.1146 0.00000
287 4.1399 0.00000
288 4.5954 0.00000
289 4.7308 0.00000
290 4.7649 0.00000
291 4.7830 0.00000
292 4.8531 0.00000
293 4.9807 0.00000
294 5.1515 0.00000
295 5.2248 0.00000
296 5.2975 0.00000
297 5.3971 0.00000
298 5.4522 0.00000
299 5.5366 0.00000
300 5.5888 0.00000
301 5.6355 0.00000
302 5.6701 0.00000
303 5.6857 0.00000
304 5.7448 0.00000
305 5.8332 0.00000
306 5.8918 0.00000
307 5.9048 0.00000
308 5.9602 0.00000
309 5.9789 0.00000
310 6.0761 0.00000
311 6.1169 0.00000
312 6.1958 0.00000
313 6.2453 0.00000
314 6.2977 0.00000
315 6.3293 0.00000
316 6.4140 0.00000
317 6.4249 0.00000
318 6.4516 0.00000
319 6.4571 0.00000
320 6.4954 0.00000
321 6.5232 0.00000
322 6.5605 0.00000
323 6.5862 0.00000
324 6.6237 0.00000
325 6.6465 0.00000
326 6.6520 0.00000
327 6.6837 0.00000
328 6.7314 0.00000
329 6.7810 0.00000
330 6.8239 0.00000
331 6.8253 0.00000
332 6.8605 0.00000
333 6.8751 0.00000
334 6.9090 0.00000
335 6.9615 0.00000
336 6.9732 0.00000
337 7.0095 0.00000
338 7.0259 0.00000
339 7.0795 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.3233 2.00000
2 -21.7976 2.00000
3 -21.6868 2.00000
4 -21.6771 2.00000
5 -21.6184 2.00000
6 -21.5362 2.00000
7 -21.5324 2.00000
8 -21.4647 2.00000
9 -21.4580 2.00000
10 -21.4120 2.00000
11 -21.3635 2.00000
12 -21.3122 2.00000
13 -21.2748 2.00000
14 -21.2116 2.00000
15 -21.1603 2.00000
16 -21.1448 2.00000
17 -21.0593 2.00000
18 -21.0120 2.00000
19 -21.0013 2.00000
20 -20.8803 2.00000
21 -20.8671 2.00000
22 -20.8403 2.00000
23 -20.7572 2.00000
24 -20.6780 2.00000
25 -20.6528 2.00000
26 -20.6189 2.00000
27 -20.5571 2.00000
28 -20.4988 2.00000
29 -20.4532 2.00000
30 -20.4210 2.00000
31 -20.3847 2.00000
32 -20.3391 2.00000
33 -20.3316 2.00000
34 -20.2809 2.00000
35 -20.2674 2.00000
36 -20.2287 2.00000
37 -20.1706 2.00000
38 -20.1386 2.00000
39 -20.1054 2.00000
40 -20.0934 2.00000
41 -20.0842 2.00000
42 -20.0695 2.00000
43 -20.0615 2.00000
44 -20.0180 2.00000
45 -19.9842 2.00000
46 -19.9605 2.00000
47 -19.9483 2.00000
48 -19.9357 2.00000
49 -19.9115 2.00000
50 -19.8966 2.00000
51 -19.8730 2.00000
52 -19.8639 2.00000
53 -19.8551 2.00000
54 -19.8323 2.00000
55 -19.8219 2.00000
56 -19.8169 2.00000
57 -19.7901 2.00000
58 -19.7787 2.00000
59 -19.7614 2.00000
60 -19.7424 2.00000
61 -19.7403 2.00000
62 -19.7357 2.00000
63 -19.7200 2.00000
64 -19.6969 2.00000
65 -19.6508 2.00000
66 -19.6347 2.00000
67 -19.6271 2.00000
68 -19.6052 2.00000
69 -19.5450 2.00000
70 -19.4150 2.00000
71 -11.3229 2.00000
72 -11.1784 2.00000
73 -11.1141 2.00000
74 -11.0591 2.00000
75 -11.0340 2.00000
76 -10.8507 2.00000
77 -10.7994 2.00000
78 -10.7456 2.00000
79 -10.7269 2.00000
80 -10.6569 2.00000
81 -10.4617 2.00000
82 -10.3743 2.00000
83 -10.3016 2.00000
84 -10.2536 2.00000
85 -9.9566 2.00000
86 -9.9376 2.00000
87 -9.8018 2.00000
88 -9.6921 2.00000
89 -9.4865 2.00000
90 -9.4144 2.00000
91 -9.3689 2.00000
92 -9.2333 2.00000
93 -9.1931 2.00000
94 -9.0886 2.00000
95 -9.0658 2.00000
96 -9.0426 2.00000
97 -8.9219 2.00000
98 -8.8605 2.00000
99 -8.7607 2.00000
100 -8.7429 2.00000
101 -8.7245 2.00000
102 -8.6837 2.00000
103 -8.5336 2.00000
104 -8.4714 2.00000
105 -8.4632 2.00000
106 -8.4422 2.00000
107 -8.3835 2.00000
108 -8.3652 2.00000
109 -8.3341 2.00000
110 -8.2424 2.00000
111 -8.1538 2.00000
112 -8.0599 2.00000
113 -7.9837 2.00000
114 -7.9720 2.00000
115 -7.9600 2.00000
116 -7.9147 2.00000
117 -7.8891 2.00000
118 -7.8868 2.00000
119 -7.8472 2.00000
120 -7.8372 2.00000
121 -7.7932 2.00000
122 -7.7768 2.00000
123 -7.7641 2.00000
124 -7.7464 2.00000
125 -7.7394 2.00000
126 -7.6764 2.00000
127 -7.6690 2.00000
128 -7.6323 2.00000
129 -7.6156 2.00000
130 -7.5936 2.00000
131 -7.5209 2.00000
132 -7.5046 2.00000
133 -7.4981 2.00000
134 -7.4774 2.00000
135 -7.4170 2.00000
136 -7.3900 2.00000
137 -7.3793 2.00000
138 -7.3385 2.00000
139 -7.0472 2.00000
140 -7.0069 2.00000
141 -6.8633 2.00000
142 -6.5732 2.00000
143 -6.0307 2.00000
144 -5.9174 2.00000
145 -5.7833 2.00000
146 -5.7099 2.00000
147 -5.6947 2.00000
148 -5.6506 2.00000
149 -5.6246 2.00000
150 -5.6050 2.00000
151 -5.5706 2.00000
152 -5.5184 2.00000
153 -5.5074 2.00000
154 -5.4703 2.00000
155 -5.4516 2.00000
156 -5.3967 2.00000
157 -5.3688 2.00000
158 -5.3578 2.00000
159 -5.3305 2.00000
160 -5.3045 2.00000
161 -5.2832 2.00000
162 -5.2691 2.00000
163 -5.2389 2.00000
164 -5.1975 2.00000
165 -5.1924 2.00000
166 -5.1803 2.00000
167 -5.1684 2.00000
168 -5.1258 2.00000
169 -5.1034 2.00000
170 -5.0994 2.00000
171 -5.0528 2.00000
172 -5.0266 2.00000
173 -4.9975 2.00000
174 -4.9708 2.00000
175 -4.9494 2.00000
176 -4.8991 2.00000
177 -4.8786 2.00000
178 -4.8658 2.00000
179 -4.8576 2.00000
180 -4.8343 2.00000
181 -4.8053 2.00000
182 -4.7868 2.00000
183 -4.7618 2.00000
184 -4.7426 2.00000
185 -4.7312 2.00000
186 -4.7201 2.00000
187 -4.7013 2.00000
188 -4.6742 2.00000
189 -4.6448 2.00000
190 -4.6281 2.00000
191 -4.5919 2.00000
192 -4.5620 2.00000
193 -4.5199 2.00000
194 -4.4706 2.00000
195 -4.4502 2.00000
196 -4.4282 2.00000
197 -4.4039 2.00000
198 -4.3790 2.00000
199 -4.3463 2.00000
200 -4.3256 2.00000
201 -4.3000 2.00000
202 -4.2542 2.00000
203 -4.2436 2.00000
204 -4.2235 2.00000
205 -4.2194 2.00000
206 -4.1940 2.00000
207 -4.1812 2.00000
208 -4.1725 2.00000
209 -4.1579 2.00000
210 -4.1358 2.00000
211 -4.1228 2.00000
212 -4.1102 2.00000
213 -4.0874 2.00000
214 -4.0680 2.00000
215 -4.0301 2.00000
216 -4.0134 2.00000
217 -3.9845 2.00000
218 -3.9503 2.00000
219 -3.9334 2.00000
220 -3.9202 2.00000
221 -3.9096 2.00000
222 -3.8685 2.00000
223 -3.8592 2.00000
224 -3.8475 2.00000
225 -3.8374 2.00000
226 -3.8224 2.00000
227 -3.7974 2.00000
228 -3.7713 2.00000
229 -3.7458 2.00000
230 -3.7251 2.00000
231 -3.7108 2.00000
232 -3.6936 2.00000
233 -3.6511 2.00000
234 -3.6393 2.00000
235 -3.5879 2.00000
236 -3.5569 2.00000
237 -3.5372 2.00000
238 -3.5311 2.00000
239 -3.4827 2.00000
240 -3.4669 2.00000
241 -3.4331 2.00000
242 -3.4033 2.00000
243 -3.3702 2.00000
244 -3.3621 2.00000
245 -3.3329 2.00000
246 -3.2948 2.00000
247 -3.2767 2.00000
248 -3.2220 2.00000
249 -3.2102 2.00000
250 -3.1897 2.00000
251 -3.1775 2.00000
252 -3.1640 2.00000
253 -3.1417 2.00000
254 -3.1361 2.00000
255 -3.1153 2.00000
256 -3.0878 2.00000
257 -3.0777 2.00000
258 -3.0647 2.00000
259 -3.0601 2.00000
260 -3.0388 2.00000
261 -3.0298 2.00000
262 -2.9933 2.00000
263 -2.9776 2.00000
264 -2.9413 2.00000
265 -2.9345 2.00000
266 -2.8992 2.00000
267 -2.8878 2.00000
268 -2.8673 2.00000
269 -2.8573 2.00000
270 -2.8070 2.00000
271 -2.7401 2.00000
272 -2.7119 2.00000
273 -2.6573 2.00000
274 -2.5866 2.00000
275 -2.5710 2.00000
276 -2.5486 2.00000
277 -2.5325 2.00000
278 -2.5136 2.00001
279 -2.4711 2.00002
280 -1.9712 1.99942
281 2.7292 -0.00000
282 3.3200 -0.00000
283 3.6485 0.00000
284 4.0170 0.00000
285 4.0320 0.00000
286 4.0629 0.00000
287 4.0955 0.00000
288 4.2050 0.00000
289 4.4562 0.00000
290 4.5024 0.00000
291 4.6426 0.00000
292 4.7078 0.00000
293 4.8388 0.00000
294 4.9933 0.00000
295 5.1081 0.00000
296 5.1847 0.00000
297 5.2445 0.00000
298 5.3497 0.00000
299 5.4298 0.00000
300 5.5670 0.00000
301 5.6030 0.00000
302 5.6520 0.00000
303 5.6570 0.00000
304 5.7978 0.00000
305 5.8564 0.00000
306 5.9448 0.00000
307 6.0350 0.00000
308 6.0799 0.00000
309 6.1742 0.00000
310 6.2117 0.00000
311 6.2609 0.00000
312 6.3106 0.00000
313 6.3463 0.00000
314 6.3543 0.00000
315 6.3898 0.00000
316 6.4259 0.00000
317 6.4815 0.00000
318 6.5143 0.00000
319 6.5345 0.00000
320 6.5532 0.00000
321 6.5885 0.00000
322 6.6138 0.00000
323 6.6445 0.00000
324 6.7135 0.00000
325 6.7180 0.00000
326 6.7419 0.00000
327 6.7954 0.00000
328 6.8034 0.00000
329 6.8284 0.00000
330 6.8626 0.00000
331 6.8786 0.00000
332 6.8974 0.00000
333 6.9096 0.00000
334 6.9443 0.00000
335 6.9698 0.00000
336 6.9833 0.00000
337 6.9930 0.00000
338 7.0179 0.00000
339 7.0596 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
19.206 26.801 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.801 37.404 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.987 -0.000
-0.001 -0.001 0.000 -0.000 4.283 0.000 -0.000 7.987
-0.003 -0.005 7.987 -0.000 0.000 14.906 -0.001 0.000
-0.001 -0.002 -0.000 7.987 -0.000 -0.001 14.905 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.199 0.013 0.077 -0.081 -0.007 -0.034
-7.078 3.882 -0.118 -0.008 -0.043 0.047 0.004 0.020
0.199 -0.118 5.980 0.060 -0.120 -1.969 -0.016 0.046
0.013 -0.008 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 -1.965
-0.081 0.047 -1.969 -0.016 0.046 0.668 0.005 -0.018
-0.007 0.004 -0.016 -2.148 -0.009 0.005 0.736 0.003
-0.034 0.020 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57503.04699 57481.60133-69064.59725 -59.73561 351.84613 -121.80052
Hartree 67478.72194 67198.19858-56810.11195 11.09058 410.19606 -86.74175
E(xc) -2610.07093 -2608.58665 -2609.85038 0.67741 -0.17479 -0.28446
Local ************************117976.09797 58.92772 -785.77629 180.60625
n-local -801.48001 -796.02653 -785.28117 -11.08408 -5.51303 0.76110
augment 335.55852 331.94586 329.88426 0.71136 2.12501 1.54574
Kinetic 10528.63912 10472.77718 10437.65575 9.34175 31.41207 20.65651
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.9109389 -27.2790704 -42.6055778 9.9291389 4.1151469 -5.2571423
in kB -17.2216538 -19.6475223 -30.6863111 7.1513792 2.9639001 -3.7864128
external PRESSURE = -22.5184957 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.458E+01 0.108E+02 0.736E+02 -.413E+01 -.100E+02 -.734E+02 -.445E+00 -.719E+00 -.584E-01 -.229E-04 -.656E-04 -.154E-03
0.230E+01 0.775E+01 0.231E+03 -.245E+01 -.754E+01 -.231E+03 0.825E-01 -.259E+00 -.331E+00 -.322E-04 -.541E-04 0.134E-03
0.430E+02 0.557E+02 -.454E+03 -.428E+02 -.566E+02 0.455E+03 -.191E+00 0.952E+00 -.423E+00 0.108E-04 -.162E-03 0.299E-03
0.234E+01 -.914E+01 0.508E+03 -.267E+01 0.118E+02 -.509E+03 0.321E+00 -.271E+01 0.145E+01 0.754E-04 -.821E-04 0.229E-03
0.174E+02 -.488E+00 -.759E+02 -.146E+02 0.169E+01 0.766E+02 -.291E+01 -.722E+00 -.131E+01 -.975E-04 -.747E-04 -.277E-03
0.815E+01 0.274E+00 0.375E+03 -.797E+01 -.986E-01 -.375E+03 -.195E+00 -.159E+00 0.273E+00 -.676E-04 -.405E-04 0.322E-03
-.907E+01 0.436E+01 -.216E+03 0.265E+01 -.188E+01 0.217E+03 0.650E+01 -.250E+01 -.912E+00 0.497E-04 -.184E-03 -.676E-04
-.334E+00 0.379E-01 0.745E+02 0.217E+00 -.254E+00 -.743E+02 0.117E-01 -.903E-02 0.497E-02 -.150E-04 0.481E-04 -.129E-03
-.326E+00 0.566E+01 0.228E+03 0.213E+00 -.530E+01 -.227E+03 0.942E-01 -.353E+00 -.277E+00 -.120E-04 0.106E-04 0.154E-03
0.162E+02 -.714E+02 -.473E+03 -.189E+02 0.692E+02 0.469E+03 0.312E+01 0.201E+01 0.419E+01 0.764E-05 0.253E-03 0.704E-03
0.314E+01 -.145E+02 0.509E+03 -.337E+01 0.171E+02 -.511E+03 0.231E+00 -.262E+01 0.159E+01 0.839E-04 0.133E-03 0.117E-03
0.101E+02 0.401E+01 -.102E+03 -.956E+01 -.429E+01 0.101E+03 -.271E+00 0.157E+00 0.660E+00 -.143E-03 0.319E-04 -.965E-04
0.663E+01 -.217E+01 0.374E+03 -.656E+01 0.217E+01 -.374E+03 -.748E-01 -.233E-01 0.356E+00 -.743E-04 0.978E-04 0.289E-03
0.150E+01 0.202E+02 -.272E+03 -.903E+00 -.192E+02 0.273E+03 -.505E+00 -.115E+01 -.127E+01 -.216E-04 0.141E-03 0.542E-04
-.378E+01 -.177E+01 0.813E+02 0.384E+01 0.130E+01 -.817E+02 -.410E-01 0.423E+00 0.232E+00 0.583E-04 -.716E-04 -.662E-04
-.648E+01 0.632E+01 0.227E+03 0.647E+01 -.603E+01 -.227E+03 0.801E-01 -.315E+00 0.226E+00 0.696E-05 -.311E-04 0.164E-03
-.465E+02 0.853E+02 -.491E+03 0.435E+02 -.817E+02 0.489E+03 0.292E+01 -.362E+01 0.243E+01 -.448E-04 -.113E-03 0.299E-03
-.587E+01 -.434E+01 0.511E+03 0.548E+01 0.713E+01 -.513E+03 0.430E+00 -.281E+01 0.155E+01 0.707E-05 -.921E-04 0.344E-03
0.169E+01 -.165E+02 -.646E+02 -.234E+01 0.177E+02 0.643E+02 0.330E+00 -.370E+00 0.764E-01 0.937E-04 -.136E-03 -.265E-03
-.126E+01 0.698E+00 0.381E+03 0.130E+01 -.677E+00 -.380E+03 -.184E-01 0.329E-01 -.351E+00 -.247E-05 -.376E-04 0.346E-03
-.106E+02 -.225E+02 -.227E+03 0.133E+02 0.223E+02 0.225E+03 -.260E+01 0.202E+00 0.147E+01 -.142E-04 -.127E-03 -.246E-04
-.268E+01 -.842E+01 0.747E+02 0.249E+01 0.743E+01 -.743E+02 0.122E+00 0.911E+00 -.229E+00 0.713E-04 0.110E-03 -.161E-03
-.512E-02 0.454E+01 0.232E+03 0.369E+00 -.431E+01 -.232E+03 -.309E+00 -.196E+00 0.231E+00 -.259E-04 0.334E-04 0.173E-03
-.353E+02 -.733E+02 -.476E+03 0.308E+02 0.746E+02 0.479E+03 0.419E+01 -.142E+01 -.375E+01 0.587E-04 0.136E-03 0.526E-03
-.662E+01 -.678E+01 0.512E+03 0.609E+01 0.957E+01 -.513E+03 0.568E+00 -.279E+01 0.158E+01 0.507E-05 0.125E-03 0.257E-03
-.307E+01 0.399E+01 -.103E+03 0.208E+01 -.545E+01 0.101E+03 0.130E+01 0.826E+00 0.228E+01 0.113E-03 0.639E-04 -.160E-03
-.265E+01 -.642E+01 0.385E+03 0.244E+01 0.606E+01 -.385E+03 0.216E+00 0.366E+00 -.896E-01 -.131E-04 0.112E-03 0.359E-03
-.246E+02 0.157E+02 -.279E+03 0.220E+02 -.164E+02 0.279E+03 0.266E+01 0.783E+00 0.765E+00 0.562E-05 0.966E-04 0.137E-04
-.257E+02 0.229E+02 -.552E+03 0.293E+02 -.225E+02 0.550E+03 -.360E+01 -.409E+00 0.248E+01 -.583E-04 0.108E-04 0.592E-03
-.634E+01 0.695E+02 -.572E+03 0.347E+01 -.676E+02 0.569E+03 0.281E+01 -.152E+01 0.323E+01 0.105E-03 -.232E-03 0.438E-03
0.393E+02 -.400E+02 -.592E+03 -.328E+02 0.373E+02 0.585E+03 -.508E+01 0.173E+01 0.646E+01 -.131E-03 0.205E-03 0.706E-03
0.765E+02 -.482E+02 0.902E+03 -.963E+02 0.413E+02 -.928E+03 0.198E+02 0.691E+01 0.256E+02 0.103E-03 -.147E-03 0.700E-04
0.517E+02 -.255E+02 -.115E+03 -.620E+02 0.377E+02 0.128E+03 0.102E+02 -.122E+02 -.129E+02 -.152E-03 -.121E-03 -.295E-03
0.108E+03 0.535E+01 0.458E+03 -.132E+03 -.707E+01 -.457E+03 0.240E+02 0.173E+01 -.302E+00 -.129E-04 -.936E-04 0.386E-03
0.837E+02 0.970E+02 -.344E+03 -.919E+02 -.107E+03 0.325E+03 0.822E+01 0.102E+02 0.189E+02 -.285E-04 -.336E-03 0.196E-03
-.379E+02 0.794E+02 0.863E+03 0.314E+02 -.108E+03 -.848E+03 0.656E+01 0.291E+02 -.145E+02 0.295E-05 -.312E-03 0.783E-04
-.624E+02 -.290E+02 0.697E+02 0.808E+02 0.385E+02 -.787E+02 -.184E+02 -.973E+01 0.889E+01 -.133E-03 -.131E-03 -.368E-03
-.857E+02 0.654E+01 0.447E+03 0.107E+03 -.911E+01 -.447E+03 -.211E+02 0.249E+01 -.114E+00 -.446E-04 -.588E-04 0.443E-03
0.246E+02 -.252E+02 -.624E+03 -.169E+02 0.118E+02 0.640E+03 -.763E+01 0.133E+02 -.156E+02 -.960E-05 0.123E-03 0.475E-03
0.167E+02 0.975E+02 0.708E+03 -.204E+02 -.120E+03 -.713E+03 0.370E+01 0.230E+02 0.432E+01 -.916E-04 -.543E-04 0.616E-03
0.635E+02 -.792E+01 -.938E+02 -.774E+02 0.478E+01 0.783E+02 0.134E+02 0.247E+01 0.168E+02 0.134E-03 -.116E-03 -.472E-03
0.167E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.175E+01 -.212E+02 -.448E+01 -.673E-04 -.616E-04 0.546E-03
0.466E+02 -.852E+02 -.326E+03 -.520E+02 0.102E+03 0.343E+03 0.543E+01 -.172E+02 -.165E+02 -.128E-03 -.168E-03 -.305E-03
-.215E+02 0.975E+02 0.159E+03 0.283E+02 -.119E+03 -.150E+03 -.679E+01 0.217E+02 -.904E+01 -.224E-04 -.397E-04 -.112E-03
0.794E+02 0.883E+02 -.863E+03 -.825E+02 -.721E+02 0.894E+03 0.305E+01 -.162E+02 -.311E+02 0.104E-03 -.262E-03 0.493E-03
-.256E+02 -.455E+02 0.303E+03 0.321E+02 0.586E+02 -.314E+03 -.655E+01 -.131E+02 0.106E+02 -.395E-04 -.147E-03 0.596E-04
-.578E+02 0.111E+03 -.945E+03 0.616E+02 -.118E+03 0.967E+03 -.378E+01 0.710E+01 -.225E+02 -.173E-04 0.300E-06 0.620E-03
0.898E+02 -.468E+02 0.892E+03 -.116E+03 0.423E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.218E-03 -.157E-03 0.445E-03
0.726E+02 -.453E+02 -.689E+02 -.880E+02 0.544E+02 0.782E+02 0.152E+02 -.899E+01 -.980E+01 -.921E-04 0.885E-04 -.375E-03
0.103E+03 -.248E+00 0.455E+03 -.127E+03 -.121E+01 -.455E+03 0.241E+02 0.152E+01 -.484E+00 0.226E-04 0.101E-03 0.409E-03
-.669E+02 -.959E+01 -.436E+03 0.823E+02 -.398E+01 0.423E+03 -.152E+02 0.137E+02 0.138E+02 -.280E-04 0.447E-03 0.307E-03
-.459E+02 0.852E+02 0.860E+03 0.401E+02 -.114E+03 -.844E+03 0.583E+01 0.288E+02 -.159E+02 0.461E-04 0.269E-03 -.210E-05
-.518E+02 -.407E+02 0.587E+02 0.663E+02 0.513E+02 -.697E+02 -.145E+02 -.105E+02 0.110E+02 -.156E-03 0.138E-03 -.201E-03
-.892E+02 0.387E+01 0.447E+03 0.111E+03 -.559E+01 -.446E+03 -.219E+02 0.169E+01 -.245E+00 -.550E-04 0.320E-04 0.431E-03
-.674E+02 0.796E+02 -.701E+03 0.877E+02 -.877E+02 0.718E+03 -.204E+02 0.806E+01 -.171E+02 -.165E-04 -.451E-04 0.423E-03
0.996E+01 0.949E+02 0.693E+03 -.122E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.243E+01 -.103E-03 0.231E-03 0.567E-03
0.467E+02 0.303E+02 -.145E+03 -.580E+02 -.342E+02 0.128E+03 0.115E+02 0.393E+01 0.170E+02 0.117E-03 0.136E-03 -.167E-03
0.183E+02 -.985E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.162E+01 -.211E+02 -.381E+01 -.969E-04 0.133E-03 0.437E-03
0.570E+02 0.977E+01 -.405E+03 -.687E+02 -.727E+01 0.422E+03 0.118E+02 -.256E+01 -.172E+02 -.100E-03 0.111E-03 -.873E-04
-.356E+02 0.766E+02 0.131E+03 0.451E+02 -.958E+02 -.118E+03 -.935E+01 0.192E+02 -.132E+02 -.122E-04 0.815E-04 -.163E-03
-.412E+02 -.394E+02 0.345E+03 0.520E+02 0.499E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.473E-04 0.263E-04 0.167E-03
-.103E+03 -.659E+02 -.940E+03 0.113E+03 0.730E+02 0.964E+03 -.108E+02 -.705E+01 -.238E+02 0.652E-04 0.159E-03 0.101E-02
0.685E+02 -.479E+02 0.909E+03 -.899E+02 0.412E+02 -.934E+03 0.214E+02 0.664E+01 0.248E+02 -.152E-04 -.110E-03 0.238E-03
0.536E+02 -.178E+02 -.118E+03 -.667E+02 0.316E+02 0.132E+03 0.132E+02 -.138E+02 -.145E+02 0.190E-03 -.146E-03 -.337E-03
0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.121E+02 0.102E-03 -.838E-04 0.546E-03
-.187E+02 0.110E+03 -.348E+03 0.837E+01 -.124E+03 0.329E+03 0.104E+02 0.146E+02 0.187E+02 0.161E-03 -.274E-03 0.364E-04
-.577E+02 0.823E+02 0.856E+03 0.544E+02 -.111E+03 -.839E+03 0.331E+01 0.289E+02 -.167E+02 0.152E-03 -.288E-03 0.244E-03
-.783E+02 -.456E+02 0.117E+03 0.964E+02 0.570E+02 -.130E+03 -.180E+02 -.115E+02 0.135E+02 0.788E-04 -.128E-03 -.332E-03
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.561E+02 -.329E+03 -.714E+01 0.124E+02 -.156E+02 -.726E-05 -.519E-04 0.301E-03
-.739E+02 -.105E+03 -.495E+03 0.833E+02 0.128E+03 0.489E+03 -.937E+01 -.238E+02 0.596E+01 -.143E-03 -.134E-03 0.384E-03
0.398E-01 0.701E+02 0.696E+03 0.385E+00 -.869E+02 -.700E+03 -.366E+00 0.168E+02 0.362E+01 0.865E-04 -.947E-04 0.555E-03
0.765E+01 0.620E+02 -.128E+03 -.118E+02 -.780E+02 0.114E+03 0.519E+01 0.156E+02 0.122E+02 -.167E-03 -.155E-03 -.138E-03
0.547E+01 -.823E+02 0.643E+03 -.829E+01 0.102E+03 -.638E+03 0.277E+01 -.197E+02 -.493E+01 0.467E-04 -.112E-03 0.672E-03
-.768E+01 -.145E+03 -.320E+03 0.240E+00 0.166E+03 0.334E+03 0.748E+01 -.212E+02 -.141E+02 0.218E-03 -.877E-04 -.252E-03
-.311E+02 0.590E+02 0.147E+03 0.362E+02 -.742E+02 -.135E+03 -.526E+01 0.152E+02 -.118E+02 -.811E-05 -.280E-04 -.906E-05
0.162E+02 0.208E+03 -.903E+03 -.224E+02 -.232E+03 0.918E+03 0.604E+01 0.244E+02 -.151E+02 -.449E-04 -.350E-03 0.681E-03
-.145E+02 -.617E+02 0.290E+03 0.179E+02 0.779E+02 -.299E+03 -.334E+01 -.163E+02 0.900E+01 0.487E-04 -.132E-03 0.737E-04
0.739E+02 0.115E+03 -.999E+03 -.867E+02 -.117E+03 0.103E+04 0.131E+02 0.179E+01 -.299E+02 0.108E-03 -.331E-03 0.846E-03
0.705E+02 -.469E+02 0.905E+03 -.927E+02 0.410E+02 -.928E+03 0.222E+02 0.589E+01 0.239E+02 -.409E-04 -.227E-03 0.602E-03
0.463E+02 -.588E+02 -.111E+03 -.574E+02 0.710E+02 0.126E+03 0.110E+02 -.121E+02 -.154E+02 0.244E-03 0.109E-03 -.507E-03
0.623E+02 0.448E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.140E+02 0.731E-04 0.797E-04 0.604E-03
-.195E+02 0.590E+01 -.493E+03 0.209E+02 -.214E+02 0.483E+03 -.120E+01 0.154E+02 0.106E+02 -.554E-04 0.297E-03 0.416E-03
-.553E+02 0.821E+02 0.856E+03 0.509E+02 -.111E+03 -.840E+03 0.440E+01 0.289E+02 -.166E+02 0.830E-04 0.283E-03 0.284E-03
-.600E+02 -.361E+02 0.808E+02 0.751E+02 0.481E+02 -.938E+02 -.151E+02 -.119E+02 0.129E+02 0.322E-04 0.131E-03 -.125E-03
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.133E+02 0.164E-04 0.926E-04 0.326E-03
-.108E+03 0.584E+02 -.649E+03 0.127E+03 -.665E+02 0.656E+03 -.184E+02 0.813E+01 -.778E+01 -.860E-04 -.126E-03 0.199E-03
0.454E+01 0.491E+02 0.701E+03 -.460E+01 -.641E+02 -.705E+03 0.129E+00 0.150E+02 0.383E+01 0.968E-04 0.280E-03 0.459E-03
0.444E+02 0.636E+02 -.179E+03 -.579E+02 -.776E+02 0.163E+03 0.128E+02 0.144E+02 0.172E+02 -.560E-04 0.172E-03 -.297E-03
0.114E+01 -.921E+02 0.655E+03 -.332E+01 0.113E+03 -.651E+03 0.211E+01 -.205E+02 -.394E+01 0.720E-04 0.133E-03 0.554E-03
0.266E+02 0.171E+02 -.389E+03 -.369E+02 -.107E+02 0.402E+03 0.104E+02 -.641E+01 -.126E+02 0.124E-03 0.526E-04 -.106E-03
-.361E+02 0.228E+02 0.127E+03 0.458E+02 -.302E+02 -.113E+03 -.975E+01 0.742E+01 -.144E+02 -.340E-04 0.968E-04 -.429E-04
0.416E+02 -.917E+02 -.632E+03 -.535E+02 0.893E+02 0.609E+03 0.120E+02 0.255E+01 0.229E+02 0.168E-03 0.393E-03 0.899E-03
-.231E+02 -.527E+02 0.301E+03 0.288E+02 0.658E+02 -.313E+03 -.564E+01 -.131E+02 0.113E+02 0.438E-04 0.697E-04 0.146E-03
0.862E+02 -.138E+03 -.831E+03 -.943E+02 0.150E+03 0.844E+03 0.829E+01 -.125E+02 -.127E+02 -.231E-03 0.489E-03 0.120E-02
0.198E+02 0.967E+02 -.942E+03 -.161E+02 -.102E+03 0.960E+03 -.403E+01 0.523E+01 -.185E+02 -.363E-04 -.105E-03 0.102E-02
0.578E+01 -.802E+00 -.492E+03 -.272E+02 0.247E+02 0.485E+03 0.214E+02 -.240E+02 0.704E+01 0.176E-03 -.257E-03 0.361E-03
-.783E+02 -.160E+03 -.947E+03 0.105E+03 0.153E+03 0.975E+03 -.268E+02 0.673E+01 -.275E+02 -.248E-03 -.143E-03 0.406E-03
-.960E+02 0.800E+01 -.926E+03 0.118E+03 0.231E+02 0.936E+03 -.217E+02 -.312E+02 -.106E+02 -.175E-03 0.465E-05 0.122E-02
0.861E+02 -.150E+03 -.704E+03 -.975E+02 0.172E+03 0.676E+03 0.119E+02 -.224E+02 0.279E+02 0.271E-04 0.251E-03 0.994E-03
-.551E+02 0.274E+02 -.911E+03 0.360E+02 -.459E+02 0.931E+03 0.180E+02 0.195E+02 -.211E+02 -.136E-03 -.258E-05 0.728E-03
0.118E+03 -.117E+03 -.781E+03 -.147E+03 0.132E+03 0.809E+03 0.283E+02 -.139E+02 -.248E+02 -.509E-03 0.176E-03 0.544E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 0.548E-05 -.324E-04 0.926E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.426E-04 -.730E-04 0.350E-04
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 0.116E-04 0.248E-05 0.457E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.315E-04 0.404E-04 -.116E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.275E-05 -.382E-04 0.316E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.327E-05 -.708E-04 0.478E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.216E-04 -.176E-04 0.727E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.754E-05 0.469E-04 0.268E-04
-.316E+02 0.391E+02 -.276E+02 0.372E+02 -.422E+02 0.231E+02 -.560E+01 0.311E+01 0.450E+01 -.227E-05 -.294E-04 0.413E-04
0.456E+02 0.546E+02 -.955E+02 -.514E+02 -.593E+02 0.921E+02 0.578E+01 0.466E+01 0.340E+01 -.117E-04 -.366E-04 0.543E-04
0.476E+02 -.749E+02 -.145E+03 -.525E+02 0.814E+02 0.145E+03 0.498E+01 -.655E+01 0.548E+00 -.229E-04 -.512E-04 0.820E-04
-.247E+02 0.748E+02 -.162E+03 0.271E+02 -.825E+02 0.162E+03 -.238E+01 0.777E+01 -.425E+00 0.358E-05 -.177E-04 0.181E-03
0.308E+02 -.466E+01 -.197E+03 -.351E+02 0.222E+01 0.203E+03 0.441E+01 0.245E+01 -.644E+01 -.797E-05 0.224E-04 0.210E-03
-.857E+02 -.205E+02 -.154E+03 0.916E+02 0.226E+02 0.154E+03 -.722E+01 -.195E+01 -.957E+00 -.491E-04 -.563E-05 0.542E-04
-.532E+02 0.210E+02 -.155E+03 0.613E+02 -.252E+02 0.159E+03 -.711E+01 0.382E+01 -.378E+01 -.889E-04 0.175E-04 0.229E-04
0.361E+02 -.418E+02 -.722E+02 -.380E+02 0.431E+02 0.603E+02 0.211E+01 -.129E+01 0.941E+01 -.492E-04 0.306E-04 0.141E-03
-----------------------------------------------------------------------------------------------
-.129E+03 -.586E+02 0.770E+02 0.625E-12 0.533E-12 0.489E-11 0.129E+03 0.586E+02 -.770E+02 -.630E-03 -.540E-03 0.252E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.001083 0.073827 0.106420
3.62532 1.19678 7.19420 -0.071680 -0.050191 -0.048297
2.94790 0.85840 14.26191 0.018300 -0.033740 -0.062553
0.96230 3.86229 3.50492 -0.007280 -0.036548 0.001638
0.89405 3.71081 10.83523 -0.166229 0.474339 -0.603159
3.40850 3.60253 5.35461 -0.013963 0.016210 -0.057399
3.34629 3.38449 12.56894 0.071625 -0.015408 0.106174
1.23929 6.13935 8.94711 -0.105829 -0.225450 0.231086
3.68274 6.07182 7.18273 -0.019265 0.000678 0.057109
3.21732 5.76760 14.48354 0.346080 -0.132039 0.201565
1.08982 8.71998 3.43246 -0.003061 -0.008406 -0.015150
0.84398 8.52481 10.85858 0.271760 -0.121738 -0.063756
3.48793 8.48349 5.35145 -0.012154 -0.030007 -0.064112
3.35011 8.17819 12.62776 0.094371 -0.109724 0.083297
6.07189 1.67656 9.05853 0.015882 -0.050011 -0.178729
8.45604 0.95268 7.21879 0.076347 -0.025479 -0.079656
7.93211 1.18492 14.44770 -0.077110 -0.013983 0.025465
5.79779 3.58460 3.47826 0.036670 -0.021609 0.008229
5.83046 4.12716 10.79817 -0.321989 0.850776 -0.224170
8.23616 3.37556 5.37470 0.017597 0.054056 -0.061930
8.14882 3.43844 12.55306 0.091579 0.000509 0.013745
6.14379 6.60354 9.02142 -0.063859 -0.077505 0.138696
8.51838 5.88055 7.14556 0.053612 0.023996 0.046288
7.97064 6.39599 15.25325 -0.281947 -0.033646 -0.028974
5.86898 8.46188 3.45629 0.038299 0.001124 0.024948
5.73321 9.00119 10.85066 0.313471 -0.633875 0.563456
8.33456 8.27454 5.30321 0.004010 0.004184 -0.086318
8.18015 8.34168 12.75767 0.053033 0.000074 0.037497
9.40427 3.77081 15.24406 0.067329 0.004637 0.042753
5.28940 2.09336 15.22613 -0.060198 0.377565 0.164438
5.56533 4.99023 16.44805 1.472815 -0.942082 -0.743816
0.68013 0.15666 2.41968 -0.009884 -0.014596 0.009744
0.77674 0.28839 10.27115 -0.116405 0.015131 -0.085890
2.92021 2.35439 6.28671 0.004339 0.013913 0.023163
2.94574 1.82038 12.93614 -0.029305 0.020467 -0.026227
1.48725 2.62644 2.51923 0.007420 0.036721 0.001293
1.50449 2.70336 9.72062 -0.020332 -0.154998 -0.080786
4.05737 4.77897 6.27447 0.022162 -0.077678 -0.019542
3.47848 4.26836 13.94225 0.055463 -0.163156 0.003686
4.51547 3.01862 4.31122 0.035670 -0.020778 -0.001012
4.35234 3.66185 11.25916 -0.548403 -0.664475 1.272514
2.15280 4.25210 4.55288 -0.045065 0.021597 0.006413
1.91163 3.96365 12.03549 0.064359 0.008192 0.010359
2.58763 0.69299 8.34567 0.031099 -0.004407 -0.029443
1.47284 0.69760 14.93347 -0.068354 -0.009594 -0.029315
0.11914 1.41836 7.87318 -0.040378 0.027097 -0.038291
8.73472 2.24657 15.42157 -0.014725 0.013025 0.015094
0.47749 5.07869 2.56876 -0.005098 -0.011551 0.013754
0.67346 5.14452 10.10211 -0.260492 0.166407 -0.464124
2.98699 7.24018 6.28258 -0.015323 0.053711 -0.018404
3.67634 6.69523 13.20138 0.199095 0.119083 0.288458
1.59822 7.43957 2.49717 0.005213 -0.003985 0.009840
1.38621 7.59228 9.65365 -0.021798 0.127387 0.049397
4.09230 9.67716 6.28416 0.019215 -0.033264 0.010717
3.65622 9.19878 13.85644 -0.015721 -0.031768 -0.039388
4.62673 7.89546 4.34654 0.017919 0.003499 0.018672
4.26854 8.48829 11.32903 0.158700 0.015542 -0.138434
2.25809 9.11915 4.50065 -0.024028 0.026062 0.018074
1.80194 8.42728 12.17494 0.054094 -0.062317 -0.012545
2.68258 5.63446 8.39551 0.063271 0.023158 -0.076110
0.26254 6.26723 7.65904 -0.012077 0.064327 -0.083486
9.01512 5.24870 15.91247 -0.108406 0.059746 -0.030041
5.41966 9.63397 2.44706 0.010100 -0.013287 0.003266
5.59094 0.79048 10.34187 0.076478 -0.043323 0.222237
7.94797 1.90773 6.00750 -0.027303 0.030612 0.027660
7.63936 1.95204 13.02514 0.039728 0.016467 -0.011454
6.32127 2.31611 2.53522 -0.016962 0.021627 0.001303
6.40232 3.17232 9.60885 0.082270 -0.056970 0.182073
8.54868 4.34355 6.64167 -0.013037 -0.092117 -0.044269
8.97028 4.17533 13.72484 0.033347 0.024458 0.021465
9.48451 3.21744 4.35364 0.057836 -0.030591 -0.011608
9.20524 3.18990 11.41077 1.042939 -0.319413 -1.725271
6.96219 3.95791 4.55639 -0.047703 0.014405 0.002399
6.85944 4.24795 12.05341 0.041178 0.001016 -0.012025
7.37668 0.95853 8.42851 -0.082954 0.024970 0.067601
6.51102 0.94313 15.24976 -0.156089 0.184201 0.010582
4.93530 1.82047 7.91530 0.066885 0.016060 0.072788
3.82544 1.44685 15.51672 0.214856 0.028107 -0.018555
5.38295 4.77343 2.47535 -0.007181 0.000922 -0.017650
5.71103 5.65066 10.26152 -0.187996 0.068440 -0.352527
8.03299 6.78748 5.88898 -0.032786 0.044705 -0.008059
8.13459 7.00236 13.71208 0.148626 -0.053018 0.109857
6.36138 7.17899 2.51733 0.011665 0.015266 0.003906
6.30128 8.10329 9.62575 -0.006939 0.113851 -0.061072
8.65088 9.21306 6.59520 0.010052 -0.031798 0.006640
8.63728 9.53134 13.90571 0.032987 0.028747 -0.019310
9.58184 8.14126 4.28272 0.067608 -0.025454 0.003778
9.10970 8.08260 11.38462 -0.764236 0.372726 1.670764
7.06457 8.87128 4.48811 -0.061636 0.041344 -0.013410
6.73593 8.83729 12.16396 0.041136 0.003038 -0.010132
7.54638 6.06967 8.42733 -0.015800 -0.009635 -0.016821
6.52199 5.63644 15.25727 0.118031 0.075590 0.300976
5.05150 6.64868 7.82851 -0.000301 0.020369 -0.057246
4.12677 5.78177 15.92982 0.175308 -0.563592 -0.443272
5.48175 3.33909 16.24879 -0.337268 0.307926 -0.251287
5.27995 2.62182 13.65754 -0.017216 -0.129147 0.070175
8.08173 7.59465 16.37329 -0.038011 -0.102161 -0.097592
1.18280 3.56624 15.77191 -0.031426 -0.020295 -0.045607
1.67084 6.28435 14.69365 0.559961 -0.071405 0.485900
6.52866 4.84237 17.89904 -1.032214 0.982860 -0.744806
4.01438 6.37516 18.34158 -1.186193 0.605478 3.913238
0.98784 1.10046 2.51593 0.002851 -0.016122 -0.011318
1.92887 2.91052 1.70251 0.007143 -0.015516 -0.001054
0.91756 5.97300 2.56970 0.009150 0.008489 -0.008108
2.02938 7.68826 1.66312 0.000031 -0.014259 0.009984
5.75480 0.82636 2.53414 0.003899 -0.013868 -0.026182
6.69750 2.58163 1.68004 0.001007 -0.011429 0.004205
5.75744 5.69562 2.54052 0.013831 0.016308 -0.008376
6.75099 7.43171 1.66419 0.005417 -0.018827 0.008104
5.99384 2.21887 13.11552 -0.008233 -0.025915 -0.036937
0.79549 0.14114 14.50375 -0.072798 -0.031116 -0.009320
7.48277 8.35643 16.27856 0.060531 -0.049040 -0.001372
1.44864 2.62383 15.80864 0.016102 0.002036 -0.000624
1.16458 5.97607 15.46961 0.073101 0.008998 0.061103
7.48103 5.12533 17.99089 -1.268193 0.143417 -0.561758
4.79445 5.95677 18.69230 0.982306 -0.318315 -0.271163
3.86220 6.47616 17.43197 0.184585 -0.028849 -2.474747
-----------------------------------------------------------------------------------
total drift: 0.051689 0.047074 0.045243
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.4140055887 eV
energy without entropy= -845.4256488068 energy(sigma->0) = -845.41788666
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.988 0.505 2.125
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 0.605 0.924 0.470 1.999
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.617 0.938 0.464 2.020
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.508 2.102
14 0.623 0.985 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 0.951 0.475 2.047
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.226
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.934 0.458 2.010
25 0.629 0.983 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.938
29 0.623 0.955 0.473 2.051
30 0.625 0.965 0.483 2.073
31 0.600 0.856 0.393 1.849
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.220
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 1.235 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 2.991 0.006 4.232
45 1.240 2.971 0.010 4.221
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 1.236 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 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.234 2.993 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.947 0.006 4.194
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 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.243
75 1.232 3.005 0.005 4.241
76 1.241 2.949 0.007 4.196
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.222
79 1.239 2.972 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.971 0.005 4.204
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.230 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.241 2.970 0.006 4.218
93 1.231 3.007 0.005 4.242
94 1.237 2.934 0.005 4.175
95 1.232 2.979 0.005 4.216
96 1.246 2.980 0.010 4.236
97 1.244 2.951 0.011 4.205
98 1.246 2.956 0.011 4.213
99 1.246 2.950 0.010 4.206
100 1.240 2.909 0.008 4.157
101 1.236 3.008 0.015 4.258
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 0.148 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 0.156
115 0.143 0.005 0.000 0.148
116 0.157 0.007 0.000 0.164
117 0.163 0.008 0.001 0.172
--------------------------------------------------
tot 108.10 239.09 15.98 363.17
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): 1083.125
User time (sec): 892.037
System time (sec): 191.088
Elapsed time (sec): 1083.954
Maximum memory used (kb): 942744.
Average memory used (kb): N/A
Minor page faults: 306260
Major page faults: 0
Voluntary context switches: 23967