iterations/neb0_image06_iter77_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 2025.07.02 01:50:15
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 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.346 0.537- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.593 0.614- 39 1.61 99 1.63 51 1.63 94 1.65
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.841 0.539- 57 1.61 51 1.62 55 1.63 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.809 0.125 0.618- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.661 0.654- 92 1.63 97 1.64 82 1.67 62 1.69
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.537 0.228 0.652- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.580 0.513 0.717- 95 1.66 92 1.69 100 1.69 101 1.72 94 2.12
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.302 0.185 0.551- 3 1.64 7 1.66
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.352 0.438 0.595- 10 1.61 7 1.64
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.406 0.514- 5 1.59 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.659- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.688 0.562- 14 1.62 10 1.63
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.62 14 1.63
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 14 1.63 12 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.922 0.541 0.679- 29 1.67 24 1.69
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.781 0.203 0.557- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.919 0.430 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.438 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.663 0.111 0.654- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.389 0.153 0.662- 30 1.63 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.829 0.719 0.587- 28 1.66 24 1.67
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.878 0.980 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.70
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.661 0.593 0.662- 24 1.63 31 1.69
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.410 0.602 0.674- 117 0.99 10 1.65 31 2.12
95 0.547 0.354 0.696- 30 1.61 31 1.66
96 0.538 0.276 0.584- 110 0.98 30 1.66
97 0.839 0.786 0.700- 112 0.97 24 1.64
98 0.120 0.370 0.673- 113 0.98 29 1.62
99 0.169 0.652 0.629- 114 0.97 10 1.63
100 0.704 0.490 0.767- 115 0.97 31 1.69
101 0.467 0.577 0.767- 116 0.97 31 1.72
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.610 0.230 0.562- 96 0.98
111 0.079 0.015 0.619- 45 0.98
112 0.774 0.862 0.697- 97 0.97
113 0.148 0.274 0.674- 98 0.98
114 0.120 0.613 0.661- 99 0.97
115 0.793 0.532 0.759- 100 0.97
116 0.520 0.603 0.800- 101 0.97
117 0.376 0.642 0.711- 94 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.301868860 0.088458950 0.608623550
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342678670 0.346019330 0.536547230
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321556260 0.592983870 0.614303660
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342893660 0.840555270 0.538849720
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.808858340 0.125451750 0.618118270
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835262540 0.354252210 0.536177910
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.812572570 0.660967890 0.654139840
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837029170 0.856591640 0.545664120
0.963146260 0.389166110 0.651001620
0.536877480 0.227814270 0.651988310
0.580230760 0.513147940 0.716916220
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.301780980 0.184876840 0.551195060
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.351583580 0.437537230 0.595041880
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195367140 0.406161190 0.513564000
0.263719420 0.072158670 0.356370560
0.149750940 0.071506310 0.636860620
0.010392970 0.146599630 0.336202620
0.896545400 0.232406780 0.658763720
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376887530 0.687979460 0.562018730
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.373905200 0.943618780 0.591931390
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183539440 0.864770680 0.519762570
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.921783770 0.540609610 0.679214820
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.780822000 0.202818800 0.556930770
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919481530 0.429990070 0.586102210
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703478460 0.437637850 0.514356090
0.755190000 0.099409530 0.359906590
0.663344100 0.110672680 0.653661860
0.504645980 0.187864810 0.338000330
0.389396320 0.153222110 0.662171290
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829221320 0.719119140 0.587267330
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.878392930 0.979780450 0.595321070
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689532650 0.906898730 0.519247700
0.772605710 0.623934630 0.359856240
0.660702070 0.593214990 0.662485430
0.516571310 0.683355240 0.334295690
0.410108030 0.601551760 0.674194260
0.547340880 0.353996930 0.696219970
0.538142710 0.276399480 0.584022750
0.838610930 0.786420800 0.699714750
0.120093020 0.370307720 0.672975680
0.169456650 0.651788570 0.628875740
0.703983490 0.490438510 0.766503690
0.467400920 0.576798580 0.766601540
0.099541930 0.113974870 0.107530950
0.196114970 0.299730350 0.072810360
0.092330130 0.614014030 0.109825910
0.206428920 0.790040500 0.071129010
0.588746660 0.085845650 0.108308260
0.685490120 0.265978660 0.071851230
0.589016970 0.585547950 0.108580270
0.690978830 0.763712720 0.071174540
0.610483150 0.229683670 0.562069900
0.078571190 0.015056750 0.619238320
0.773933200 0.862179030 0.697425620
0.148396960 0.273867490 0.674200750
0.120423270 0.612522050 0.661189240
0.792784480 0.531810830 0.758690980
0.519565820 0.603331450 0.800295160
0.376402280 0.641552720 0.710506160
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)
0.12454183 0.12996141 0.38608484
0.37021098 0.12385996 0.30722058
0.30186886 0.08845895 0.60862355
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34267867 0.34601933 0.53654723
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32155626 0.59298387 0.61430366
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34289366 0.84055527 0.53884972
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80885834 0.12545175 0.61811827
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83526254 0.35425221 0.53617791
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81257257 0.66096789 0.65413984
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83702917 0.85659164 0.54566412
0.96314626 0.38916611 0.65100162
0.53687748 0.22781427 0.65198831
0.58023076 0.51314794 0.71691622
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30178098 0.18487684 0.55119506
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35158358 0.43753723 0.59504188
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19536714 0.40616119 0.51356400
0.26371942 0.07215867 0.35637056
0.14975094 0.07150631 0.63686062
0.01039297 0.14659963 0.33620262
0.89654540 0.23240678 0.65876372
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37688753 0.68797946 0.56201873
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37390520 0.94361878 0.59193139
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18353944 0.86477068 0.51976257
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92178377 0.54060961 0.67921482
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78082200 0.20281880 0.55693077
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91948153 0.42999007 0.58610221
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70347846 0.43763785 0.51435609
0.75519000 0.09940953 0.35990659
0.66334410 0.11067268 0.65366186
0.50464598 0.18786481 0.33800033
0.38939632 0.15322211 0.66217129
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82922132 0.71911914 0.58726733
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87839293 0.97978045 0.59532107
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68953265 0.90689873 0.51924770
0.77260571 0.62393463 0.35985624
0.66070207 0.59321499 0.66248543
0.51657131 0.68335524 0.33429569
0.41010803 0.60155176 0.67419426
0.54734088 0.35399693 0.69621997
0.53814271 0.27639948 0.58402275
0.83861093 0.78642080 0.69971475
0.12009302 0.37030772 0.67297568
0.16945665 0.65178857 0.62887574
0.70398349 0.49043851 0.76650369
0.46740092 0.57679858 0.76660154
0.09954193 0.11397487 0.10753095
0.19611497 0.29973035 0.07281036
0.09233013 0.61401403 0.10982591
0.20642892 0.79004050 0.07112901
0.58874666 0.08584565 0.10830826
0.68549012 0.26597866 0.07185123
0.58901697 0.58554795 0.10858027
0.69097883 0.76371272 0.07117454
0.61048315 0.22968367 0.56206990
0.07857119 0.01505675 0.61923832
0.77393320 0.86217903 0.69742562
0.14839696 0.27386749 0.67420075
0.12042327 0.61252205 0.66118924
0.79278448 0.53181083 0.75869098
0.51956582 0.60333145 0.80029516
0.37640228 0.64155272 0.71050616
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.94150677 0.86197232 14.25863777
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33917062 3.37172308 12.57005681
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13334710 5.77822458 14.39170957
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34126555 8.19063953 12.62399881
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.88177450 1.22244200 14.48107703
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13906547 3.45194689 12.56140450
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91796715 6.44068263 15.32497885
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15628008 8.34690305 12.78364439
9.38520536 3.79215911 15.25145763
5.23150597 2.21989515 15.27457349
5.65395420 5.00027773 16.79568379
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94065044 1.80149909 12.91322148
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.42594291 4.26350278 13.94045075
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90371993 3.95776461 12.03161305
2.56976642 0.70313717 8.34893544
1.45922108 0.69678037 14.92016681
0.10127243 1.42851371 7.87644740
8.73622527 2.26464603 15.43330563
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67251270 6.70389201 13.16679496
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64345192 9.19492335 13.86757919
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78846704 8.42660223 12.17683117
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.98215603 5.26787303 15.91242745
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.60857943 1.97633129 13.04759586
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95972226 4.18996084 13.73101502
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85491923 4.26448325 12.05016988
7.35881302 0.96867827 8.43177642
6.46383718 1.07843001 15.31378088
4.91743192 1.83061483 7.91856357
3.79440235 1.49304527 15.51313709
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.08019789 7.00732702 13.75831108
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.55934180 9.54729423 13.94699153
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71902679 8.83711143 12.16476896
7.52851727 6.07981869 8.43059684
6.43809239 5.78047669 15.52049666
5.03363615 6.65883213 7.83177245
3.99622388 5.86171285 15.79480738
5.33346468 3.44945936 16.31081867
5.24383477 2.69332498 13.68229810
8.17169326 7.66313593 16.39269325
1.17022482 3.60839692 15.76625888
1.65123982 6.35123640 14.73309960
6.85984040 4.77898978 17.95740317
4.55450413 5.62050994 17.95969557
0.96996842 1.11060761 2.51920069
1.91100702 2.92066844 1.70577781
0.89969433 5.98314919 2.57296628
2.01150945 7.69840744 1.66638768
5.73693585 0.83650748 2.53741126
6.67963509 2.59178118 1.68330762
5.73956984 5.70576660 2.54378382
6.73311883 7.44186113 1.66745435
5.94874317 2.23811118 13.16799375
0.76562282 0.14671779 14.50731720
7.54145276 8.40134837 16.33906425
1.44602747 2.66865246 15.79495943
1.17344288 5.96861086 15.49012993
7.72514566 5.18213491 17.77436950
5.06281561 5.87905471 18.74905891
3.66778427 6.25149500 16.64551095
--------------------------------------------------------------------------------------------------------
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 426127. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12061. 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 1342
Maximum index for augmentation-charges 1361 (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) : 0.4238690E+04 (-0.2386195E+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 = 45969.74087593
-Hartree energ DENC = -76078.95365486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16334042
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00074758
eigenvalues EBANDS = -1925.32015201
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.68957831 eV
energy without entropy = 4238.69032589 energy(sigma->0) = 4238.68982750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4667051E+04 (-0.4570023E+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 = 45969.74087593
-Hartree energ DENC = -76078.95365486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16334042
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02385963
eigenvalues EBANDS = -6592.39578828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.36145076 eV
energy without entropy = -428.38531039 energy(sigma->0) = -428.36940397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139935E+03 (-0.5117472E+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 = 45969.74087593
-Hartree energ DENC = -76078.95365486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16334042
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06132908
eigenvalues EBANDS = -7106.42678304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.35497607 eV
energy without entropy = -942.41630515 energy(sigma->0) = -942.37541909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1226792E+02 (-0.1222159E+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 = 45969.74087593
-Hartree energ DENC = -76078.95365486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16334042
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06253320
eigenvalues EBANDS = -7118.69591072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.62289963 eV
energy without entropy = -954.68543283 energy(sigma->0) = -954.64374403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4026634E+00 (-0.4021398E+00)
number of electron 560.0000204 magnetization
augmentation part 51.8838398 magnetization
Broyden mixing:
rms(total) = 0.81077E+01 rms(broyden)= 0.81021E+01
rms(prec ) = 0.84197E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -76078.95365486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16334042
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06069399
eigenvalues EBANDS = -7119.09673496
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.02556308 eV
energy without entropy = -955.08625707 energy(sigma->0) = -955.04579441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079010E+03 (-0.4697779E+02)
number of electron 560.0000178 magnetization
augmentation part 42.2468154 magnetization
Broyden mixing:
rms(total) = 0.37502E+01 rms(broyden)= 0.37479E+01
rms(prec ) = 0.37832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1333
1.1333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77393.62401934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.91316848
PAW double counting = 45816.96254531 -45420.28894440
entropy T*S EENTRO = 0.12342054
eigenvalues EBANDS = -5756.66878703
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12456953 eV
energy without entropy = -847.24799006 energy(sigma->0) = -847.16570971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4400661E+00 (-0.1449600E+01)
number of electron 560.0000173 magnetization
augmentation part 41.5648420 magnetization
Broyden mixing:
rms(total) = 0.14603E+01 rms(broyden)= 0.14601E+01
rms(prec ) = 0.14896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.2766 1.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77611.11806705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.99351497
PAW double counting = 65324.56439328 -64927.56194111
entropy T*S EENTRO = 0.07082975
eigenvalues EBANDS = -5550.09128021
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68450345 eV
energy without entropy = -846.75533320 energy(sigma->0) = -846.70811336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.3147398E+00 (-0.8861361E-01)
number of electron 560.0000177 magnetization
augmentation part 41.7654515 magnetization
Broyden mixing:
rms(total) = 0.61691E+00 rms(broyden)= 0.61674E+00
rms(prec ) = 0.63680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4815
1.0625 1.0625 2.3194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77719.05582737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96261808
PAW double counting = 75288.47176240 -74891.51086257
entropy T*S EENTRO = 0.07836287
eigenvalues EBANDS = -5445.77386399
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36976365 eV
energy without entropy = -846.44812652 energy(sigma->0) = -846.39588461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3651
total energy-change (2. order) : 0.8696587E-01 (-0.7057865E-01)
number of electron 560.0000176 magnetization
augmentation part 41.7277694 magnetization
Broyden mixing:
rms(total) = 0.12818E+00 rms(broyden)= 0.12805E+00
rms(prec ) = 0.14135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
2.5201 1.1151 1.1151 0.7788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77833.74243371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.98636133
PAW double counting = 82225.52575168 -81829.03760412
entropy T*S EENTRO = 0.02667687
eigenvalues EBANDS = -5335.49959675
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28279778 eV
energy without entropy = -846.30947465 energy(sigma->0) = -846.29169007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.9834313E-02 (-0.1590319E-01)
number of electron 560.0000175 magnetization
augmentation part 41.6824795 magnetization
Broyden mixing:
rms(total) = 0.11043E+00 rms(broyden)= 0.11036E+00
rms(prec ) = 0.12129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3134
2.5440 1.1427 1.1427 0.8689 0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77868.67977470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23967119
PAW double counting = 83015.79862776 -82619.38411016
entropy T*S EENTRO = 0.03907764
eigenvalues EBANDS = -5301.74450212
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27296347 eV
energy without entropy = -846.31204111 energy(sigma->0) = -846.28598935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.3080007E-01 (-0.7382938E-02)
number of electron 560.0000174 magnetization
augmentation part 41.6784593 magnetization
Broyden mixing:
rms(total) = 0.10284E+00 rms(broyden)= 0.10229E+00
rms(prec ) = 0.11826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1809
2.5425 1.3329 1.0663 0.9128 0.9128 0.3183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77883.76031304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42082650
PAW double counting = 82758.53155368 -82362.05045840
entropy T*S EENTRO = 0.09685372
eigenvalues EBANDS = -5286.93867277
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24216340 eV
energy without entropy = -846.33901712 energy(sigma->0) = -846.27444797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) : 0.1143163E-01 (-0.1969063E-02)
number of electron 560.0000176 magnetization
augmentation part 41.6747811 magnetization
Broyden mixing:
rms(total) = 0.52217E-01 rms(broyden)= 0.51793E-01
rms(prec ) = 0.61862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1445
2.5529 1.6097 0.8707 0.8707 1.0120 0.8202 0.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77888.19063104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50016551
PAW double counting = 82606.19774027 -82209.68923124
entropy T*S EENTRO = 0.09754866
eigenvalues EBANDS = -5282.60437084
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23073176 eV
energy without entropy = -846.32828043 energy(sigma->0) = -846.26324798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.1452145E-02 (-0.1770760E-02)
number of electron 560.0000174 magnetization
augmentation part 41.6736475 magnetization
Broyden mixing:
rms(total) = 0.41973E-01 rms(broyden)= 0.41773E-01
rms(prec ) = 0.53271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0946
2.5616 1.6516 0.9957 0.9957 1.0259 0.8031 0.4333 0.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77899.31851159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60201394
PAW double counting = 82420.68920741 -82024.14083368
entropy T*S EENTRO = 0.10093096
eigenvalues EBANDS = -5271.62013357
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22927962 eV
energy without entropy = -846.33021058 energy(sigma->0) = -846.26292327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.1989151E-02 (-0.1162973E-02)
number of electron 560.0000176 magnetization
augmentation part 41.6742503 magnetization
Broyden mixing:
rms(total) = 0.48007E-01 rms(broyden)= 0.47679E-01
rms(prec ) = 0.57810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1156
2.5471 2.2853 0.9135 0.9135 1.0282 1.0282 0.7339 0.2952 0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77905.87137503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64110832
PAW double counting = 82349.78327129 -81953.21456747
entropy T*S EENTRO = 0.10712547
eigenvalues EBANDS = -5265.13089997
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22729047 eV
energy without entropy = -846.33441593 energy(sigma->0) = -846.26299896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3651
total energy-change (2. order) :-0.2737182E-02 (-0.4412878E-02)
number of electron 560.0000172 magnetization
augmentation part 41.6725917 magnetization
Broyden mixing:
rms(total) = 0.97329E-01 rms(broyden)= 0.96605E-01
rms(prec ) = 0.11510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1223
2.5990 2.5990 1.1311 1.1311 0.9558 0.9112 0.9112 0.4912 0.2468 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77918.12319778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74139647
PAW double counting = 82144.22277234 -81747.61505378
entropy T*S EENTRO = 0.10614466
eigenvalues EBANDS = -5253.02013648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23002765 eV
energy without entropy = -846.33617231 energy(sigma->0) = -846.26540920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.6781040E-02 (-0.4662601E-03)
number of electron 560.0000176 magnetization
augmentation part 41.6747460 magnetization
Broyden mixing:
rms(total) = 0.48055E-01 rms(broyden)= 0.46692E-01
rms(prec ) = 0.54613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0752
2.6969 2.6072 0.9630 0.9630 1.1215 1.1215 0.9018 0.5531 0.4332 0.2580
0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77930.37002158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77450350
PAW double counting = 82070.04541707 -81673.40925618
entropy T*S EENTRO = 0.11712412
eigenvalues EBANDS = -5240.83906045
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22324661 eV
energy without entropy = -846.34037073 energy(sigma->0) = -846.26228798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1372777E-02 (-0.7452440E-03)
number of electron 560.0000175 magnetization
augmentation part 41.6742316 magnetization
Broyden mixing:
rms(total) = 0.13505E-01 rms(broyden)= 0.13355E-01
rms(prec ) = 0.18517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
2.8760 2.5468 1.0043 1.0043 1.1872 1.1872 0.9270 0.5744 0.5744 0.4427
0.2534 0.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77934.33047058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79508260
PAW double counting = 82066.63392363 -81669.99556490
entropy T*S EENTRO = 0.11486353
eigenvalues EBANDS = -5236.90050059
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22461939 eV
energy without entropy = -846.33948291 energy(sigma->0) = -846.26290723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1537451E-02 (-0.1416197E-03)
number of electron 560.0000175 magnetization
augmentation part 41.6750294 magnetization
Broyden mixing:
rms(total) = 0.83736E-02 rms(broyden)= 0.83544E-02
rms(prec ) = 0.12899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1532
3.2317 2.5751 2.0099 1.0165 1.0165 1.0293 1.0293 1.0161 0.5918 0.5918
0.4128 0.2555 0.2158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77940.98089205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81351846
PAW double counting = 82088.37541197 -81691.73268795
entropy T*S EENTRO = 0.11640305
eigenvalues EBANDS = -5230.27595723
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22615684 eV
energy without entropy = -846.34255989 energy(sigma->0) = -846.26495785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.4232005E-02 (-0.2119504E-03)
number of electron 560.0000174 magnetization
augmentation part 41.6749735 magnetization
Broyden mixing:
rms(total) = 0.27725E-01 rms(broyden)= 0.27613E-01
rms(prec ) = 0.32236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
3.7806 2.6116 2.3588 1.0266 1.0266 1.0568 1.0568 0.9430 0.7262 0.7262
0.5977 0.4036 0.2561 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77951.84974052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84243527
PAW double counting = 82134.64427351 -81738.00364136
entropy T*S EENTRO = 0.11803242
eigenvalues EBANDS = -5219.43979508
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23038884 eV
energy without entropy = -846.34842126 energy(sigma->0) = -846.26973298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1720868E-02 (-0.1718378E-03)
number of electron 560.0000174 magnetization
augmentation part 41.6742184 magnetization
Broyden mixing:
rms(total) = 0.82384E-02 rms(broyden)= 0.80585E-02
rms(prec ) = 0.93641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
4.0021 2.6682 2.3759 1.0438 1.0438 1.0996 1.0996 0.9885 0.8057 0.8057
0.5176 0.5176 0.3964 0.2562 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77957.00327717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85549492
PAW double counting = 82149.54508333 -81752.90791194
entropy T*S EENTRO = 0.12056028
eigenvalues EBANDS = -5214.30010604
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23210971 eV
energy without entropy = -846.35266998 energy(sigma->0) = -846.27229647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1192507E-02 (-0.6329601E-04)
number of electron 560.0000175 magnetization
augmentation part 41.6741802 magnetization
Broyden mixing:
rms(total) = 0.82658E-02 rms(broyden)= 0.81638E-02
rms(prec ) = 0.99083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
4.3761 2.6202 2.4300 1.0364 1.0364 1.1305 1.1305 0.9743 0.6550 0.6550
0.7545 0.7545 0.6062 0.4045 0.2561 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77958.23009450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85715824
PAW double counting = 82150.21370796 -81753.57810612
entropy T*S EENTRO = 0.12096795
eigenvalues EBANDS = -5213.07498267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23330222 eV
energy without entropy = -846.35427017 energy(sigma->0) = -846.27362487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.7742506E-03 (-0.1332807E-04)
number of electron 560.0000175 magnetization
augmentation part 41.6737058 magnetization
Broyden mixing:
rms(total) = 0.64586E-02 rms(broyden)= 0.64543E-02
rms(prec ) = 0.79820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2719
4.9291 2.5955 2.5955 1.4601 1.4601 0.9888 0.9888 1.1067 1.0535 0.8345
0.8345 0.6494 0.6494 0.6009 0.4036 0.2561 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77959.84204093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86307786
PAW double counting = 82155.39986319 -81758.76448937
entropy T*S EENTRO = 0.12096643
eigenvalues EBANDS = -5211.46950057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23407647 eV
energy without entropy = -846.35504290 energy(sigma->0) = -846.27439861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) :-0.1095274E-02 (-0.2635607E-04)
number of electron 560.0000175 magnetization
augmentation part 41.6741473 magnetization
Broyden mixing:
rms(total) = 0.44380E-02 rms(broyden)= 0.44215E-02
rms(prec ) = 0.51689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3116
5.6923 2.6758 2.6758 1.5189 1.5189 0.9846 0.9846 1.1218 1.1218 0.8430
0.8430 0.7209 0.7209 0.6557 0.6557 0.4035 0.2561 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77961.15434581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85951612
PAW double counting = 82159.86703856 -81763.23057019
entropy T*S EENTRO = 0.12036126
eigenvalues EBANDS = -5210.15521859
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23517174 eV
energy without entropy = -846.35553301 energy(sigma->0) = -846.27529216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.5388157E-03 (-0.1081405E-04)
number of electron 560.0000174 magnetization
augmentation part 41.6738001 magnetization
Broyden mixing:
rms(total) = 0.21658E-02 rms(broyden)= 0.21206E-02
rms(prec ) = 0.23974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3231
5.9918 2.7197 2.4282 2.4282 1.0753 1.0753 1.0275 1.0275 1.0508 1.0508
0.7843 0.7843 0.8355 0.6790 0.6529 0.6529 0.4035 0.2561 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77962.17344950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86322241
PAW double counting = 82161.04118488 -81764.40551655
entropy T*S EENTRO = 0.12024962
eigenvalues EBANDS = -5209.13944834
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23571056 eV
energy without entropy = -846.35596018 energy(sigma->0) = -846.27579376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.2061781E-03 (-0.3373498E-05)
number of electron 560.0000174 magnetization
augmentation part 41.6737208 magnetization
Broyden mixing:
rms(total) = 0.10775E-02 rms(broyden)= 0.10743E-02
rms(prec ) = 0.13464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3493
6.4969 2.8419 2.4733 2.0659 1.3156 1.3156 1.0651 1.0651 0.9927 0.9927
1.0219 1.0219 0.7618 0.7618 0.6407 0.6407 0.6375 0.4035 0.2561 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77962.44682232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86361800
PAW double counting = 82155.89636479 -81759.26038857
entropy T*S EENTRO = 0.12038980
eigenvalues EBANDS = -5208.86712535
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23591674 eV
energy without entropy = -846.35630653 energy(sigma->0) = -846.27604667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1909050E-03 (-0.1255711E-05)
number of electron 560.0000174 magnetization
augmentation part 41.6738332 magnetization
Broyden mixing:
rms(total) = 0.10356E-02 rms(broyden)= 0.10268E-02
rms(prec ) = 0.12107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3914
6.8965 2.7853 2.4179 2.4179 2.3147 1.0521 1.0521 1.0144 1.0144 1.0808
1.0808 0.7961 0.7961 0.7966 0.7966 0.7171 0.6578 0.6578 0.4035 0.2561
0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77962.78739084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86304903
PAW double counting = 82156.50878753 -81759.87273627
entropy T*S EENTRO = 0.12037820
eigenvalues EBANDS = -5208.52624221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23610764 eV
energy without entropy = -846.35648584 energy(sigma->0) = -846.27623371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1085278E-03 (-0.1247269E-05)
number of electron 560.0000174 magnetization
augmentation part 41.6738869 magnetization
Broyden mixing:
rms(total) = 0.13322E-02 rms(broyden)= 0.13227E-02
rms(prec ) = 0.15436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4025
7.2167 3.1799 2.3778 2.3778 2.3610 1.1350 1.1350 1.0522 1.0522 1.0528
1.0528 0.8280 0.8280 0.8328 0.8328 0.6455 0.6455 0.7152 0.6589 0.4035
0.2561 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77963.02425918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86330484
PAW double counting = 82155.07083453 -81758.43460521
entropy T*S EENTRO = 0.12055473
eigenvalues EBANDS = -5208.29009279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23621617 eV
energy without entropy = -846.35677089 energy(sigma->0) = -846.27640108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3751347E-04 (-0.6866188E-06)
number of electron 560.0000174 magnetization
augmentation part 41.6738694 magnetization
Broyden mixing:
rms(total) = 0.46608E-03 rms(broyden)= 0.45093E-03
rms(prec ) = 0.55503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4369
7.5607 2.9118 2.9118 2.7533 2.4117 1.1809 1.1809 1.1223 1.1223 1.0245
1.0245 0.9746 0.9746 0.8541 0.8541 0.7062 0.7062 0.6348 0.6348 0.6291
0.4035 0.2561 0.2154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77963.01894830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86337512
PAW double counting = 82155.64912615 -81759.01300917
entropy T*S EENTRO = 0.12037210
eigenvalues EBANDS = -5208.29521651
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23625368 eV
energy without entropy = -846.35662578 energy(sigma->0) = -846.27637771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1788821E-04 (-0.8952721E-06)
number of electron 560.0000174 magnetization
augmentation part 41.6738593 magnetization
Broyden mixing:
rms(total) = 0.59464E-03 rms(broyden)= 0.59379E-03
rms(prec ) = 0.67770E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4354
7.7450 3.7845 2.5535 2.5535 2.5243 1.1168 1.1168 1.1330 1.1330 0.9171
0.9171 1.0127 1.0127 1.0158 1.0158 0.7498 0.7498 0.2154 0.2561 0.4035
0.6423 0.6423 0.6472 0.5908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77963.07854902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86399304
PAW double counting = 82155.76799445 -81759.13180014
entropy T*S EENTRO = 0.12034536
eigenvalues EBANDS = -5208.23630217
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23627157 eV
energy without entropy = -846.35661693 energy(sigma->0) = -846.27638669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6643037E-05 (-0.1535694E-06)
number of electron 560.0000174 magnetization
augmentation part 41.6738593 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45969.74087593
-Hartree energ DENC = -77963.06057275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86392709
PAW double counting = 82155.90749151 -81759.27142311
entropy T*S EENTRO = 0.12032606
eigenvalues EBANDS = -5208.25407393
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23627821 eV
energy without entropy = -846.35660428 energy(sigma->0) = -846.27638690
--------------------------------------------------------------------------------------------------------
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 -90.0884 2 -90.1087 3 -90.1666 4 -89.8876 5 -89.9158
6 -90.0868 7 -90.3263 8 -90.0130 9 -90.0518 10 -90.0310
11 -89.8880 12 -90.2639 13 -90.0855 14 -90.1930 15 -90.2431
16 -90.0621 17 -91.0765 18 -89.8908 19 -90.2129 20 -90.0482
21 -90.3123 22 -90.0217 23 -89.9716 24 -90.5712 25 -89.8923
26 -90.3950 27 -90.0598 28 -91.1623 29 -90.7155 30 -90.5457
31 -90.4443 32 -75.4402 33 -76.1192 34 -75.9763 35 -76.0052
36 -76.4298 37 -75.9003 38 -75.9660 39 -75.8273 40 -75.9632
41 -76.1221 42 -75.9820 43 -75.6395 44 -75.9706 45 -76.2248
46 -75.9333 47 -76.6312 48 -75.4212 49 -75.8710 50 -75.9284
51 -76.1234 52 -76.4164 53 -76.0478 54 -75.9902 55 -76.1653
56 -75.9694 57 -76.2111 58 -75.9788 59 -76.2211 60 -75.9137
61 -75.8653 62 -76.5023 63 -75.4284 64 -76.3140 65 -75.9314
66 -76.7880 67 -76.4600 68 -76.2240 69 -75.9174 70 -76.4878
71 -75.9778 72 -76.2261 73 -75.9719 74 -76.3484 75 -76.0266
76 -76.6021 77 -76.0753 78 -76.2349 79 -75.4238 80 -75.8960
81 -75.9043 82 -76.3831 83 -76.4646 84 -76.0222 85 -75.9572
86 -76.7987 87 -75.9877 88 -76.3766 89 -75.9837 90 -76.3039
91 -75.9362 92 -75.9259 93 -75.9623 94 -76.6366 95 -76.2417
96 -76.4139 97 -76.2229 98 -76.3219 99 -76.0225 100 -75.6340
101 -76.0407 102 -38.9181 103 -40.6560 104 -38.9304 105 -40.6367
106 -38.8996 107 -40.6794 108 -38.9152 109 -40.6866 110 -40.3344
111 -40.2389 112 -40.5293 113 -40.1847 114 -40.1562 115 -39.8846
116 -40.1285 117 -40.2065
E-fermi : -2.2744 XC(G=0): -6.1294 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2777 2.00000
2 -21.7805 2.00000
3 -21.6821 2.00000
4 -21.6634 2.00000
5 -21.5230 2.00000
6 -21.4836 2.00000
7 -21.3953 2.00000
8 -21.3514 2.00000
9 -21.3150 2.00000
10 -21.2876 2.00000
11 -21.2709 2.00000
12 -21.2535 2.00000
13 -21.2353 2.00000
14 -21.1754 2.00000
15 -21.0704 2.00000
16 -20.9924 2.00000
17 -20.9791 2.00000
18 -20.9452 2.00000
19 -20.9239 2.00000
20 -20.8168 2.00000
21 -20.7567 2.00000
22 -20.7443 2.00000
23 -20.7384 2.00000
24 -20.7148 2.00000
25 -20.6532 2.00000
26 -20.5788 2.00000
27 -20.5276 2.00000
28 -20.4634 2.00000
29 -20.3982 2.00000
30 -20.3661 2.00000
31 -20.3196 2.00000
32 -20.2760 2.00000
33 -20.2587 2.00000
34 -20.2486 2.00000
35 -20.2133 2.00000
36 -20.1643 2.00000
37 -20.1484 2.00000
38 -20.1230 2.00000
39 -20.0855 2.00000
40 -20.0619 2.00000
41 -20.0413 2.00000
42 -20.0261 2.00000
43 -19.9766 2.00000
44 -19.9569 2.00000
45 -19.9167 2.00000
46 -19.9019 2.00000
47 -19.8336 2.00000
48 -19.8236 2.00000
49 -19.7869 2.00000
50 -19.7555 2.00000
51 -19.7442 2.00000
52 -19.7178 2.00000
53 -19.6997 2.00000
54 -19.6892 2.00000
55 -19.6701 2.00000
56 -19.6642 2.00000
57 -19.6490 2.00000
58 -19.6431 2.00000
59 -19.6222 2.00000
60 -19.6101 2.00000
61 -19.6026 2.00000
62 -19.5944 2.00000
63 -19.5900 2.00000
64 -19.5667 2.00000
65 -19.5571 2.00000
66 -19.5359 2.00000
67 -19.5239 2.00000
68 -19.5136 2.00000
69 -19.5103 2.00000
70 -19.4205 2.00000
71 -11.5528 2.00000
72 -11.1465 2.00000
73 -11.0599 2.00000
74 -10.8905 2.00000
75 -10.7792 2.00000
76 -10.7473 2.00000
77 -10.7347 2.00000
78 -10.6827 2.00000
79 -10.6499 2.00000
80 -10.6039 2.00000
81 -10.3900 2.00000
82 -10.0753 2.00000
83 -9.9341 2.00000
84 -9.9170 2.00000
85 -9.8378 2.00000
86 -9.8133 2.00000
87 -9.7866 2.00000
88 -9.7387 2.00000
89 -9.6791 2.00000
90 -9.6459 2.00000
91 -9.5359 2.00000
92 -9.3600 2.00000
93 -9.1526 2.00000
94 -8.9767 2.00000
95 -8.9227 2.00000
96 -8.8659 2.00000
97 -8.7869 2.00000
98 -8.7622 2.00000
99 -8.6966 2.00000
100 -8.6603 2.00000
101 -8.5657 2.00000
102 -8.5283 2.00000
103 -8.4886 2.00000
104 -8.3797 2.00000
105 -8.3198 2.00000
106 -8.2981 2.00000
107 -8.2169 2.00000
108 -8.1717 2.00000
109 -8.0369 2.00000
110 -8.0015 2.00000
111 -7.9805 2.00000
112 -7.9552 2.00000
113 -7.9402 2.00000
114 -7.9036 2.00000
115 -7.8484 2.00000
116 -7.8333 2.00000
117 -7.8051 2.00000
118 -7.7843 2.00000
119 -7.7729 2.00000
120 -7.7262 2.00000
121 -7.7230 2.00000
122 -7.6862 2.00000
123 -7.6695 2.00000
124 -7.6386 2.00000
125 -7.6026 2.00000
126 -7.5525 2.00000
127 -7.5269 2.00000
128 -7.5130 2.00000
129 -7.4882 2.00000
130 -7.4472 2.00000
131 -7.4219 2.00000
132 -7.3867 2.00000
133 -7.3402 2.00000
134 -7.3213 2.00000
135 -7.3036 2.00000
136 -7.2464 2.00000
137 -7.2191 2.00000
138 -7.1604 2.00000
139 -7.0921 2.00000
140 -6.9603 2.00000
141 -6.8241 2.00000
142 -6.4537 2.00000
143 -6.1597 2.00000
144 -6.0100 2.00000
145 -5.8371 2.00000
146 -5.7020 2.00000
147 -5.6559 2.00000
148 -5.6241 2.00000
149 -5.5886 2.00000
150 -5.5132 2.00000
151 -5.4932 2.00000
152 -5.4519 2.00000
153 -5.4174 2.00000
154 -5.3932 2.00000
155 -5.3467 2.00000
156 -5.3333 2.00000
157 -5.3127 2.00000
158 -5.2998 2.00000
159 -5.2806 2.00000
160 -5.2642 2.00000
161 -5.2325 2.00000
162 -5.2237 2.00000
163 -5.1661 2.00000
164 -5.1561 2.00000
165 -5.1113 2.00000
166 -5.0980 2.00000
167 -5.0808 2.00000
168 -5.0552 2.00000
169 -5.0205 2.00000
170 -4.9497 2.00000
171 -4.9395 2.00000
172 -4.9181 2.00000
173 -4.8878 2.00000
174 -4.8697 2.00000
175 -4.8241 2.00000
176 -4.8213 2.00000
177 -4.8066 2.00000
178 -4.7586 2.00000
179 -4.7282 2.00000
180 -4.7049 2.00000
181 -4.6930 2.00000
182 -4.6656 2.00000
183 -4.6523 2.00000
184 -4.6286 2.00000
185 -4.5908 2.00000
186 -4.5591 2.00000
187 -4.5527 2.00000
188 -4.5395 2.00000
189 -4.5322 2.00000
190 -4.5107 2.00000
191 -4.4993 2.00000
192 -4.4856 2.00000
193 -4.4403 2.00000
194 -4.4188 2.00000
195 -4.4029 2.00000
196 -4.3848 2.00000
197 -4.3749 2.00000
198 -4.3621 2.00000
199 -4.3029 2.00000
200 -4.2919 2.00000
201 -4.2741 2.00000
202 -4.2544 2.00000
203 -4.2214 2.00000
204 -4.1993 2.00000
205 -4.1642 2.00000
206 -4.1459 2.00000
207 -4.1163 2.00000
208 -4.1094 2.00000
209 -4.0977 2.00000
210 -4.0848 2.00000
211 -4.0648 2.00000
212 -4.0616 2.00000
213 -4.0138 2.00000
214 -4.0001 2.00000
215 -3.9664 2.00000
216 -3.8950 2.00000
217 -3.8718 2.00000
218 -3.8576 2.00000
219 -3.8147 2.00000
220 -3.7982 2.00000
221 -3.7892 2.00000
222 -3.7663 2.00000
223 -3.7506 2.00000
224 -3.7302 2.00000
225 -3.7090 2.00000
226 -3.6866 2.00000
227 -3.6426 2.00000
228 -3.6297 2.00000
229 -3.6106 2.00000
230 -3.6033 2.00000
231 -3.5836 2.00000
232 -3.5697 2.00000
233 -3.5482 2.00000
234 -3.5256 2.00000
235 -3.5066 2.00000
236 -3.4850 2.00000
237 -3.4298 2.00000
238 -3.4055 2.00000
239 -3.3991 2.00000
240 -3.3907 2.00000
241 -3.3543 2.00000
242 -3.3349 2.00000
243 -3.3061 2.00000
244 -3.2960 2.00000
245 -3.2661 2.00000
246 -3.2584 2.00000
247 -3.2487 2.00000
248 -3.2151 2.00000
249 -3.1646 2.00000
250 -3.1569 2.00000
251 -3.1413 2.00000
252 -3.1286 2.00000
253 -3.1072 2.00000
254 -3.0824 2.00000
255 -3.0542 2.00000
256 -3.0290 2.00000
257 -2.9774 2.00001
258 -2.9635 2.00001
259 -2.9539 2.00002
260 -2.9437 2.00002
261 -2.9352 2.00003
262 -2.9226 2.00005
263 -2.8955 2.00010
264 -2.8824 2.00015
265 -2.8711 2.00020
266 -2.8493 2.00037
267 -2.8367 2.00052
268 -2.7927 2.00153
269 -2.7270 2.00625
270 -2.6910 2.01213
271 -2.6643 2.01877
272 -2.6545 2.02177
273 -2.5913 2.04757
274 -2.5294 2.07020
275 -2.5126 2.07055
276 -2.4801 2.05568
277 -2.4286 1.96446
278 -2.4210 1.94155
279 -2.3971 1.85187
280 -2.3648 1.68510
281 2.5821 -0.00000
282 3.1526 0.00000
283 3.6718 0.00000
284 4.0097 0.00000
285 4.4093 0.00000
286 4.4450 0.00000
287 4.4484 0.00000
288 4.5330 0.00000
289 4.5970 0.00000
290 4.8317 0.00000
291 4.8979 0.00000
292 5.0590 0.00000
293 5.1537 0.00000
294 5.3044 0.00000
295 5.3166 0.00000
296 5.3947 0.00000
297 5.4120 0.00000
298 5.4625 0.00000
299 5.4913 0.00000
300 5.5478 0.00000
301 5.6315 0.00000
302 5.6881 0.00000
303 5.7321 0.00000
304 5.8099 0.00000
305 5.8677 0.00000
306 5.9526 0.00000
307 5.9730 0.00000
308 6.0219 0.00000
309 6.1216 0.00000
310 6.1537 0.00000
311 6.2470 0.00000
312 6.2962 0.00000
313 6.3350 0.00000
314 6.3614 0.00000
315 6.3963 0.00000
316 6.4522 0.00000
317 6.4556 0.00000
318 6.4748 0.00000
319 6.5206 0.00000
320 6.5522 0.00000
321 6.5777 0.00000
322 6.6208 0.00000
323 6.6329 0.00000
324 6.6889 0.00000
325 6.6956 0.00000
326 6.7369 0.00000
327 6.7604 0.00000
328 6.8091 0.00000
329 6.8286 0.00000
330 6.8486 0.00000
331 6.8800 0.00000
332 6.9205 0.00000
333 6.9281 0.00000
334 6.9802 0.00000
335 7.0222 0.00000
336 7.0293 0.00000
337 7.0683 0.00000
338 7.0940 0.00000
339 7.1310 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2575 2.00000
2 -21.8470 2.00000
3 -21.6377 2.00000
4 -21.6087 2.00000
5 -21.5303 2.00000
6 -21.4509 2.00000
7 -21.4268 2.00000
8 -21.4205 2.00000
9 -21.3289 2.00000
10 -21.3164 2.00000
11 -21.2238 2.00000
12 -21.1996 2.00000
13 -21.1854 2.00000
14 -21.1530 2.00000
15 -21.1355 2.00000
16 -21.1042 2.00000
17 -21.0784 2.00000
18 -21.0459 2.00000
19 -20.8776 2.00000
20 -20.7957 2.00000
21 -20.7404 2.00000
22 -20.7097 2.00000
23 -20.7070 2.00000
24 -20.6572 2.00000
25 -20.5733 2.00000
26 -20.5358 2.00000
27 -20.4864 2.00000
28 -20.4661 2.00000
29 -20.4184 2.00000
30 -20.4033 2.00000
31 -20.3593 2.00000
32 -20.2972 2.00000
33 -20.2595 2.00000
34 -20.2230 2.00000
35 -20.1688 2.00000
36 -20.1449 2.00000
37 -20.1302 2.00000
38 -20.1234 2.00000
39 -20.0823 2.00000
40 -20.0668 2.00000
41 -20.0575 2.00000
42 -20.0048 2.00000
43 -19.9672 2.00000
44 -19.9334 2.00000
45 -19.8927 2.00000
46 -19.8781 2.00000
47 -19.8701 2.00000
48 -19.8345 2.00000
49 -19.7869 2.00000
50 -19.7616 2.00000
51 -19.7507 2.00000
52 -19.7182 2.00000
53 -19.7104 2.00000
54 -19.6925 2.00000
55 -19.6882 2.00000
56 -19.6663 2.00000
57 -19.6528 2.00000
58 -19.6480 2.00000
59 -19.6286 2.00000
60 -19.6257 2.00000
61 -19.6175 2.00000
62 -19.6026 2.00000
63 -19.5968 2.00000
64 -19.5862 2.00000
65 -19.5617 2.00000
66 -19.5436 2.00000
67 -19.5171 2.00000
68 -19.5156 2.00000
69 -19.5112 2.00000
70 -19.4209 2.00000
71 -11.3347 2.00000
72 -11.2361 2.00000
73 -11.0586 2.00000
74 -10.9469 2.00000
75 -10.9208 2.00000
76 -10.7882 2.00000
77 -10.5471 2.00000
78 -10.5081 2.00000
79 -10.4928 2.00000
80 -10.4700 2.00000
81 -10.4399 2.00000
82 -10.3531 2.00000
83 -10.3191 2.00000
84 -10.2265 2.00000
85 -10.0174 2.00000
86 -9.8469 2.00000
87 -9.7916 2.00000
88 -9.6954 2.00000
89 -9.4775 2.00000
90 -9.1792 2.00000
91 -9.1573 2.00000
92 -9.1227 2.00000
93 -9.1040 2.00000
94 -9.0812 2.00000
95 -8.9933 2.00000
96 -8.9822 2.00000
97 -8.9207 2.00000
98 -8.9033 2.00000
99 -8.8179 2.00000
100 -8.7085 2.00000
101 -8.6778 2.00000
102 -8.5445 2.00000
103 -8.4416 2.00000
104 -8.3931 2.00000
105 -8.3177 2.00000
106 -8.2590 2.00000
107 -8.2058 2.00000
108 -8.1081 2.00000
109 -8.0710 2.00000
110 -8.0198 2.00000
111 -7.9769 2.00000
112 -7.9703 2.00000
113 -7.9590 2.00000
114 -7.8518 2.00000
115 -7.8437 2.00000
116 -7.8180 2.00000
117 -7.7863 2.00000
118 -7.7748 2.00000
119 -7.7575 2.00000
120 -7.7445 2.00000
121 -7.7323 2.00000
122 -7.6689 2.00000
123 -7.6168 2.00000
124 -7.5931 2.00000
125 -7.5682 2.00000
126 -7.5516 2.00000
127 -7.5499 2.00000
128 -7.5040 2.00000
129 -7.4826 2.00000
130 -7.4561 2.00000
131 -7.4367 2.00000
132 -7.3910 2.00000
133 -7.3830 2.00000
134 -7.3376 2.00000
135 -7.3131 2.00000
136 -7.2839 2.00000
137 -7.2328 2.00000
138 -7.2208 2.00000
139 -7.0856 2.00000
140 -6.9268 2.00000
141 -6.8122 2.00000
142 -6.4994 2.00000
143 -6.1337 2.00000
144 -5.9633 2.00000
145 -5.8791 2.00000
146 -5.6743 2.00000
147 -5.6598 2.00000
148 -5.6519 2.00000
149 -5.6282 2.00000
150 -5.5351 2.00000
151 -5.4951 2.00000
152 -5.4396 2.00000
153 -5.4235 2.00000
154 -5.4032 2.00000
155 -5.3671 2.00000
156 -5.3425 2.00000
157 -5.2779 2.00000
158 -5.2405 2.00000
159 -5.2310 2.00000
160 -5.2022 2.00000
161 -5.1736 2.00000
162 -5.1624 2.00000
163 -5.1402 2.00000
164 -5.1213 2.00000
165 -5.0835 2.00000
166 -5.0805 2.00000
167 -5.0707 2.00000
168 -5.0385 2.00000
169 -5.0137 2.00000
170 -4.9868 2.00000
171 -4.9476 2.00000
172 -4.9334 2.00000
173 -4.9297 2.00000
174 -4.9087 2.00000
175 -4.8900 2.00000
176 -4.8827 2.00000
177 -4.8532 2.00000
178 -4.8236 2.00000
179 -4.7881 2.00000
180 -4.7362 2.00000
181 -4.6958 2.00000
182 -4.6702 2.00000
183 -4.6516 2.00000
184 -4.6210 2.00000
185 -4.5932 2.00000
186 -4.5703 2.00000
187 -4.5574 2.00000
188 -4.5449 2.00000
189 -4.5109 2.00000
190 -4.4847 2.00000
191 -4.4793 2.00000
192 -4.4514 2.00000
193 -4.4363 2.00000
194 -4.4175 2.00000
195 -4.3967 2.00000
196 -4.3594 2.00000
197 -4.3464 2.00000
198 -4.3051 2.00000
199 -4.2910 2.00000
200 -4.2757 2.00000
201 -4.2694 2.00000
202 -4.2325 2.00000
203 -4.2076 2.00000
204 -4.1867 2.00000
205 -4.1494 2.00000
206 -4.1406 2.00000
207 -4.1183 2.00000
208 -4.1024 2.00000
209 -4.0740 2.00000
210 -4.0691 2.00000
211 -4.0169 2.00000
212 -4.0090 2.00000
213 -4.0073 2.00000
214 -3.9768 2.00000
215 -3.9520 2.00000
216 -3.9425 2.00000
217 -3.9196 2.00000
218 -3.8714 2.00000
219 -3.8276 2.00000
220 -3.8180 2.00000
221 -3.7853 2.00000
222 -3.7790 2.00000
223 -3.7561 2.00000
224 -3.7478 2.00000
225 -3.7250 2.00000
226 -3.7047 2.00000
227 -3.6906 2.00000
228 -3.6781 2.00000
229 -3.6530 2.00000
230 -3.6260 2.00000
231 -3.6045 2.00000
232 -3.5725 2.00000
233 -3.5454 2.00000
234 -3.5328 2.00000
235 -3.5080 2.00000
236 -3.4942 2.00000
237 -3.4763 2.00000
238 -3.4435 2.00000
239 -3.4276 2.00000
240 -3.3893 2.00000
241 -3.3607 2.00000
242 -3.3186 2.00000
243 -3.2765 2.00000
244 -3.2506 2.00000
245 -3.2471 2.00000
246 -3.2377 2.00000
247 -3.2081 2.00000
248 -3.2031 2.00000
249 -3.1929 2.00000
250 -3.1811 2.00000
251 -3.1477 2.00000
252 -3.1096 2.00000
253 -3.0772 2.00000
254 -3.0333 2.00000
255 -3.0313 2.00000
256 -3.0215 2.00000
257 -3.0027 2.00000
258 -2.9690 2.00001
259 -2.9616 2.00001
260 -2.9504 2.00002
261 -2.9324 2.00003
262 -2.9059 2.00008
263 -2.9047 2.00008
264 -2.8612 2.00027
265 -2.8526 2.00034
266 -2.8369 2.00051
267 -2.8029 2.00120
268 -2.7791 2.00209
269 -2.7222 2.00687
270 -2.7135 2.00809
271 -2.7044 2.00958
272 -2.6525 2.02241
273 -2.5764 2.05441
274 -2.5589 2.06184
275 -2.5139 2.07068
276 -2.4796 2.05524
277 -2.4568 2.02683
278 -2.4190 1.93524
279 -2.4141 1.91852
280 -2.4011 1.86861
281 2.8483 -0.00000
282 3.5606 0.00000
283 3.6624 0.00000
284 3.7289 0.00000
285 4.0659 0.00000
286 4.1985 0.00000
287 4.4467 0.00000
288 4.6913 0.00000
289 4.7209 0.00000
290 4.7667 0.00000
291 4.7881 0.00000
292 4.8634 0.00000
293 4.9910 0.00000
294 5.1105 0.00000
295 5.1910 0.00000
296 5.3302 0.00000
297 5.4009 0.00000
298 5.5517 0.00000
299 5.6532 0.00000
300 5.6809 0.00000
301 5.7635 0.00000
302 5.7994 0.00000
303 5.8180 0.00000
304 5.8607 0.00000
305 5.8838 0.00000
306 5.9608 0.00000
307 6.0305 0.00000
308 6.0889 0.00000
309 6.1316 0.00000
310 6.1894 0.00000
311 6.2158 0.00000
312 6.2265 0.00000
313 6.2462 0.00000
314 6.2989 0.00000
315 6.3274 0.00000
316 6.4230 0.00000
317 6.4875 0.00000
318 6.5212 0.00000
319 6.5521 0.00000
320 6.6010 0.00000
321 6.6320 0.00000
322 6.6516 0.00000
323 6.6951 0.00000
324 6.7210 0.00000
325 6.7375 0.00000
326 6.7618 0.00000
327 6.8224 0.00000
328 6.8519 0.00000
329 6.8757 0.00000
330 6.8923 0.00000
331 6.9036 0.00000
332 6.9455 0.00000
333 6.9629 0.00000
334 6.9733 0.00000
335 7.0189 0.00000
336 7.0304 0.00000
337 7.0634 0.00000
338 7.0713 0.00000
339 7.1025 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.2660 2.00000
2 -21.7651 2.00000
3 -21.7153 2.00000
4 -21.5891 2.00000
5 -21.5593 2.00000
6 -21.4784 2.00000
7 -21.4394 2.00000
8 -21.4252 2.00000
9 -21.2930 2.00000
10 -21.2381 2.00000
11 -21.2180 2.00000
12 -21.1965 2.00000
13 -21.1851 2.00000
14 -21.1806 2.00000
15 -21.1575 2.00000
16 -21.1095 2.00000
17 -21.0869 2.00000
18 -21.0078 2.00000
19 -20.8831 2.00000
20 -20.8545 2.00000
21 -20.7736 2.00000
22 -20.7710 2.00000
23 -20.6797 2.00000
24 -20.5946 2.00000
25 -20.5683 2.00000
26 -20.5181 2.00000
27 -20.4934 2.00000
28 -20.4678 2.00000
29 -20.4086 2.00000
30 -20.3816 2.00000
31 -20.3800 2.00000
32 -20.3255 2.00000
33 -20.2355 2.00000
34 -20.2211 2.00000
35 -20.1654 2.00000
36 -20.1633 2.00000
37 -20.1605 2.00000
38 -20.1379 2.00000
39 -20.0771 2.00000
40 -20.0442 2.00000
41 -20.0192 2.00000
42 -19.9890 2.00000
43 -19.9677 2.00000
44 -19.9327 2.00000
45 -19.8923 2.00000
46 -19.8659 2.00000
47 -19.8428 2.00000
48 -19.8197 2.00000
49 -19.7736 2.00000
50 -19.7622 2.00000
51 -19.7533 2.00000
52 -19.7384 2.00000
53 -19.7335 2.00000
54 -19.7024 2.00000
55 -19.6932 2.00000
56 -19.6714 2.00000
57 -19.6483 2.00000
58 -19.6406 2.00000
59 -19.6314 2.00000
60 -19.6211 2.00000
61 -19.5965 2.00000
62 -19.5872 2.00000
63 -19.5844 2.00000
64 -19.5739 2.00000
65 -19.5732 2.00000
66 -19.5620 2.00000
67 -19.5586 2.00000
68 -19.5447 2.00000
69 -19.5140 2.00000
70 -19.4106 2.00000
71 -11.3688 2.00000
72 -11.2815 2.00000
73 -11.0654 2.00000
74 -10.9513 2.00000
75 -10.7879 2.00000
76 -10.7629 2.00000
77 -10.6392 2.00000
78 -10.5670 2.00000
79 -10.4661 2.00000
80 -10.4038 2.00000
81 -10.3623 2.00000
82 -10.3494 2.00000
83 -10.3373 2.00000
84 -10.3065 2.00000
85 -9.8862 2.00000
86 -9.8792 2.00000
87 -9.8619 2.00000
88 -9.7221 2.00000
89 -9.4312 2.00000
90 -9.2270 2.00000
91 -9.1459 2.00000
92 -9.1299 2.00000
93 -9.0954 2.00000
94 -9.0397 2.00000
95 -8.9932 2.00000
96 -8.9649 2.00000
97 -8.9526 2.00000
98 -8.8883 2.00000
99 -8.7571 2.00000
100 -8.6878 2.00000
101 -8.5049 2.00000
102 -8.4576 2.00000
103 -8.3953 2.00000
104 -8.3791 2.00000
105 -8.3593 2.00000
106 -8.3167 2.00000
107 -8.2785 2.00000
108 -8.2660 2.00000
109 -8.2291 2.00000
110 -8.1325 2.00000
111 -8.0296 2.00000
112 -7.9699 2.00000
113 -7.9375 2.00000
114 -7.8761 2.00000
115 -7.8673 2.00000
116 -7.8164 2.00000
117 -7.7767 2.00000
118 -7.7681 2.00000
119 -7.7185 2.00000
120 -7.6989 2.00000
121 -7.6766 2.00000
122 -7.6539 2.00000
123 -7.6327 2.00000
124 -7.6146 2.00000
125 -7.5812 2.00000
126 -7.5548 2.00000
127 -7.5419 2.00000
128 -7.5193 2.00000
129 -7.4976 2.00000
130 -7.4681 2.00000
131 -7.4345 2.00000
132 -7.4141 2.00000
133 -7.3834 2.00000
134 -7.3699 2.00000
135 -7.2680 2.00000
136 -7.2601 2.00000
137 -7.2354 2.00000
138 -7.2295 2.00000
139 -7.0682 2.00000
140 -6.9487 2.00000
141 -6.8257 2.00000
142 -6.4490 2.00000
143 -6.1200 2.00000
144 -6.0147 2.00000
145 -5.8475 2.00000
146 -5.7155 2.00000
147 -5.5663 2.00000
148 -5.5141 2.00000
149 -5.4954 2.00000
150 -5.4751 2.00000
151 -5.4600 2.00000
152 -5.4309 2.00000
153 -5.4274 2.00000
154 -5.4133 2.00000
155 -5.3877 2.00000
156 -5.3693 2.00000
157 -5.3253 2.00000
158 -5.3157 2.00000
159 -5.2855 2.00000
160 -5.2637 2.00000
161 -5.2516 2.00000
162 -5.2087 2.00000
163 -5.1525 2.00000
164 -5.1319 2.00000
165 -5.0894 2.00000
166 -5.0478 2.00000
167 -5.0096 2.00000
168 -4.9979 2.00000
169 -4.9949 2.00000
170 -4.9589 2.00000
171 -4.9440 2.00000
172 -4.9167 2.00000
173 -4.9039 2.00000
174 -4.8857 2.00000
175 -4.8740 2.00000
176 -4.8156 2.00000
177 -4.7957 2.00000
178 -4.7668 2.00000
179 -4.7543 2.00000
180 -4.7295 2.00000
181 -4.6889 2.00000
182 -4.6796 2.00000
183 -4.6659 2.00000
184 -4.6527 2.00000
185 -4.6344 2.00000
186 -4.6224 2.00000
187 -4.5891 2.00000
188 -4.5801 2.00000
189 -4.5601 2.00000
190 -4.5333 2.00000
191 -4.5095 2.00000
192 -4.4894 2.00000
193 -4.4455 2.00000
194 -4.4318 2.00000
195 -4.4166 2.00000
196 -4.3769 2.00000
197 -4.3446 2.00000
198 -4.3303 2.00000
199 -4.3164 2.00000
200 -4.2968 2.00000
201 -4.2465 2.00000
202 -4.2198 2.00000
203 -4.1982 2.00000
204 -4.1553 2.00000
205 -4.1386 2.00000
206 -4.1236 2.00000
207 -4.0976 2.00000
208 -4.0682 2.00000
209 -4.0648 2.00000
210 -4.0431 2.00000
211 -4.0117 2.00000
212 -3.9984 2.00000
213 -3.9888 2.00000
214 -3.9512 2.00000
215 -3.9325 2.00000
216 -3.9239 2.00000
217 -3.8892 2.00000
218 -3.8795 2.00000
219 -3.8551 2.00000
220 -3.8336 2.00000
221 -3.8274 2.00000
222 -3.8074 2.00000
223 -3.7829 2.00000
224 -3.7748 2.00000
225 -3.7433 2.00000
226 -3.7341 2.00000
227 -3.6721 2.00000
228 -3.6513 2.00000
229 -3.6325 2.00000
230 -3.6233 2.00000
231 -3.5893 2.00000
232 -3.5674 2.00000
233 -3.5524 2.00000
234 -3.5496 2.00000
235 -3.5151 2.00000
236 -3.4484 2.00000
237 -3.4398 2.00000
238 -3.4282 2.00000
239 -3.4033 2.00000
240 -3.3708 2.00000
241 -3.3424 2.00000
242 -3.3179 2.00000
243 -3.3004 2.00000
244 -3.2781 2.00000
245 -3.2475 2.00000
246 -3.2237 2.00000
247 -3.1985 2.00000
248 -3.1772 2.00000
249 -3.1741 2.00000
250 -3.1547 2.00000
251 -3.1490 2.00000
252 -3.1200 2.00000
253 -3.1106 2.00000
254 -3.0813 2.00000
255 -3.0575 2.00000
256 -3.0501 2.00000
257 -3.0229 2.00000
258 -2.9983 2.00000
259 -2.9729 2.00001
260 -2.9483 2.00002
261 -2.9379 2.00003
262 -2.8948 2.00010
263 -2.8871 2.00013
264 -2.8663 2.00023
265 -2.8602 2.00028
266 -2.8349 2.00054
267 -2.7959 2.00142
268 -2.7708 2.00251
269 -2.7473 2.00416
270 -2.7334 2.00551
271 -2.7167 2.00763
272 -2.6342 2.02895
273 -2.5747 2.05518
274 -2.5652 2.05931
275 -2.5280 2.07038
276 -2.4888 2.06215
277 -2.4423 1.99889
278 -2.4210 1.94165
279 -2.3989 1.85937
280 -2.3925 1.83138
281 3.0611 0.00000
282 3.3088 0.00000
283 3.6322 0.00000
284 3.6443 0.00000
285 4.0807 0.00000
286 4.2131 0.00000
287 4.4267 0.00000
288 4.5746 0.00000
289 4.7275 0.00000
290 4.7634 0.00000
291 4.8210 0.00000
292 4.9786 0.00000
293 5.0829 0.00000
294 5.1264 0.00000
295 5.2290 0.00000
296 5.3123 0.00000
297 5.4832 0.00000
298 5.5397 0.00000
299 5.5992 0.00000
300 5.6465 0.00000
301 5.7270 0.00000
302 5.7484 0.00000
303 5.7842 0.00000
304 5.8906 0.00000
305 5.9322 0.00000
306 5.9554 0.00000
307 6.0063 0.00000
308 6.0590 0.00000
309 6.1081 0.00000
310 6.1472 0.00000
311 6.1656 0.00000
312 6.2600 0.00000
313 6.3022 0.00000
314 6.3963 0.00000
315 6.4529 0.00000
316 6.4668 0.00000
317 6.4788 0.00000
318 6.5174 0.00000
319 6.5219 0.00000
320 6.5312 0.00000
321 6.5757 0.00000
322 6.6381 0.00000
323 6.6747 0.00000
324 6.7000 0.00000
325 6.7185 0.00000
326 6.7363 0.00000
327 6.8077 0.00000
328 6.8429 0.00000
329 6.8678 0.00000
330 6.8949 0.00000
331 6.9028 0.00000
332 6.9641 0.00000
333 6.9750 0.00000
334 7.0036 0.00000
335 7.0428 0.00000
336 7.0603 0.00000
337 7.0823 0.00000
338 7.1192 0.00000
339 7.1574 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.2477 2.00000
2 -21.7961 2.00000
3 -21.7045 2.00000
4 -21.5841 2.00000
5 -21.5187 2.00000
6 -21.4766 2.00000
7 -21.3979 2.00000
8 -21.3910 2.00000
9 -21.3585 2.00000
10 -21.3485 2.00000
11 -21.3062 2.00000
12 -21.2723 2.00000
13 -21.1821 2.00000
14 -21.1621 2.00000
15 -21.1001 2.00000
16 -21.0594 2.00000
17 -21.0438 2.00000
18 -20.9559 2.00000
19 -20.9281 2.00000
20 -20.8301 2.00000
21 -20.8059 2.00000
22 -20.7864 2.00000
23 -20.6755 2.00000
24 -20.6036 2.00000
25 -20.5771 2.00000
26 -20.5683 2.00000
27 -20.5125 2.00000
28 -20.4348 2.00000
29 -20.3870 2.00000
30 -20.3484 2.00000
31 -20.3164 2.00000
32 -20.2882 2.00000
33 -20.2391 2.00000
34 -20.2238 2.00000
35 -20.1999 2.00000
36 -20.1317 2.00000
37 -20.1138 2.00000
38 -20.0537 2.00000
39 -20.0458 2.00000
40 -20.0061 2.00000
41 -19.9937 2.00000
42 -19.9831 2.00000
43 -19.9769 2.00000
44 -19.9631 2.00000
45 -19.9409 2.00000
46 -19.9102 2.00000
47 -19.8686 2.00000
48 -19.8138 2.00000
49 -19.7981 2.00000
50 -19.7838 2.00000
51 -19.7649 2.00000
52 -19.7377 2.00000
53 -19.7295 2.00000
54 -19.7047 2.00000
55 -19.6934 2.00000
56 -19.6692 2.00000
57 -19.6564 2.00000
58 -19.6490 2.00000
59 -19.6303 2.00000
60 -19.6228 2.00000
61 -19.6132 2.00000
62 -19.6061 2.00000
63 -19.5906 2.00000
64 -19.5801 2.00000
65 -19.5660 2.00000
66 -19.5639 2.00000
67 -19.5602 2.00000
68 -19.5525 2.00000
69 -19.5178 2.00000
70 -19.4095 2.00000
71 -11.2300 2.00000
72 -11.0566 2.00000
73 -10.9849 2.00000
74 -10.9594 2.00000
75 -10.9140 2.00000
76 -10.7771 2.00000
77 -10.7552 2.00000
78 -10.6950 2.00000
79 -10.6729 2.00000
80 -10.5767 2.00000
81 -10.4144 2.00000
82 -10.3464 2.00000
83 -10.2007 2.00000
84 -10.1702 2.00000
85 -9.9244 2.00000
86 -9.8304 2.00000
87 -9.7620 2.00000
88 -9.5881 2.00000
89 -9.3956 2.00000
90 -9.3929 2.00000
91 -9.3073 2.00000
92 -9.1688 2.00000
93 -9.1089 2.00000
94 -9.0438 2.00000
95 -8.9741 2.00000
96 -8.9405 2.00000
97 -8.8385 2.00000
98 -8.7447 2.00000
99 -8.6310 2.00000
100 -8.6192 2.00000
101 -8.5855 2.00000
102 -8.5527 2.00000
103 -8.4326 2.00000
104 -8.4060 2.00000
105 -8.3806 2.00000
106 -8.3536 2.00000
107 -8.2994 2.00000
108 -8.2796 2.00000
109 -8.2608 2.00000
110 -8.1528 2.00000
111 -8.0779 2.00000
112 -7.9697 2.00000
113 -7.8769 2.00000
114 -7.8713 2.00000
115 -7.8087 2.00000
116 -7.7839 2.00000
117 -7.7558 2.00000
118 -7.7302 2.00000
119 -7.7223 2.00000
120 -7.6933 2.00000
121 -7.6889 2.00000
122 -7.6662 2.00000
123 -7.6368 2.00000
124 -7.6204 2.00000
125 -7.5821 2.00000
126 -7.5552 2.00000
127 -7.5140 2.00000
128 -7.5086 2.00000
129 -7.4948 2.00000
130 -7.4734 2.00000
131 -7.4471 2.00000
132 -7.4208 2.00000
133 -7.3969 2.00000
134 -7.3758 2.00000
135 -7.3236 2.00000
136 -7.2767 2.00000
137 -7.2634 2.00000
138 -7.2456 2.00000
139 -7.0677 2.00000
140 -6.9083 2.00000
141 -6.8214 2.00000
142 -6.5004 2.00000
143 -6.1270 2.00000
144 -5.9505 2.00000
145 -5.8490 2.00000
146 -5.6858 2.00000
147 -5.5739 2.00000
148 -5.5401 2.00000
149 -5.5295 2.00000
150 -5.5211 2.00000
151 -5.4919 2.00000
152 -5.4774 2.00000
153 -5.4143 2.00000
154 -5.3803 2.00000
155 -5.3423 2.00000
156 -5.3175 2.00000
157 -5.3122 2.00000
158 -5.2696 2.00000
159 -5.2468 2.00000
160 -5.2281 2.00000
161 -5.2148 2.00000
162 -5.1729 2.00000
163 -5.1397 2.00000
164 -5.1263 2.00000
165 -5.0734 2.00000
166 -5.0706 2.00000
167 -5.0568 2.00000
168 -5.0329 2.00000
169 -5.0140 2.00000
170 -4.9978 2.00000
171 -4.9779 2.00000
172 -4.9471 2.00000
173 -4.9279 2.00000
174 -4.8632 2.00000
175 -4.8384 2.00000
176 -4.8170 2.00000
177 -4.7854 2.00000
178 -4.7731 2.00000
179 -4.7507 2.00000
180 -4.7472 2.00000
181 -4.7068 2.00000
182 -4.6960 2.00000
183 -4.6909 2.00000
184 -4.6506 2.00000
185 -4.6390 2.00000
186 -4.6154 2.00000
187 -4.6043 2.00000
188 -4.5939 2.00000
189 -4.5578 2.00000
190 -4.5312 2.00000
191 -4.5223 2.00000
192 -4.4842 2.00000
193 -4.4526 2.00000
194 -4.4120 2.00000
195 -4.3726 2.00000
196 -4.3534 2.00000
197 -4.3252 2.00000
198 -4.3106 2.00000
199 -4.2933 2.00000
200 -4.2442 2.00000
201 -4.2062 2.00000
202 -4.1948 2.00000
203 -4.1754 2.00000
204 -4.1552 2.00000
205 -4.1439 2.00000
206 -4.1290 2.00000
207 -4.0947 2.00000
208 -4.0830 2.00000
209 -4.0610 2.00000
210 -4.0420 2.00000
211 -4.0393 2.00000
212 -3.9953 2.00000
213 -3.9928 2.00000
214 -3.9692 2.00000
215 -3.9371 2.00000
216 -3.8998 2.00000
217 -3.8878 2.00000
218 -3.8679 2.00000
219 -3.8479 2.00000
220 -3.8268 2.00000
221 -3.8054 2.00000
222 -3.7965 2.00000
223 -3.7572 2.00000
224 -3.7497 2.00000
225 -3.7380 2.00000
226 -3.7302 2.00000
227 -3.7137 2.00000
228 -3.6772 2.00000
229 -3.6641 2.00000
230 -3.6558 2.00000
231 -3.6374 2.00000
232 -3.6134 2.00000
233 -3.5907 2.00000
234 -3.5658 2.00000
235 -3.5218 2.00000
236 -3.4850 2.00000
237 -3.4745 2.00000
238 -3.4543 2.00000
239 -3.4143 2.00000
240 -3.3806 2.00000
241 -3.3520 2.00000
242 -3.3234 2.00000
243 -3.2993 2.00000
244 -3.2723 2.00000
245 -3.2587 2.00000
246 -3.2289 2.00000
247 -3.2226 2.00000
248 -3.1804 2.00000
249 -3.1356 2.00000
250 -3.1271 2.00000
251 -3.1243 2.00000
252 -3.1161 2.00000
253 -3.0741 2.00000
254 -3.0603 2.00000
255 -3.0342 2.00000
256 -3.0057 2.00000
257 -2.9993 2.00000
258 -2.9715 2.00001
259 -2.9548 2.00002
260 -2.9334 2.00003
261 -2.9252 2.00004
262 -2.8892 2.00012
263 -2.8827 2.00015
264 -2.8716 2.00020
265 -2.8477 2.00039
266 -2.8409 2.00046
267 -2.8152 2.00089
268 -2.8023 2.00122
269 -2.7680 2.00267
270 -2.7110 2.00847
271 -2.6963 2.01105
272 -2.6801 2.01458
273 -2.5563 2.06284
274 -2.5517 2.06453
275 -2.5118 2.07045
276 -2.4983 2.06696
277 -2.4639 2.03745
278 -2.4582 2.02909
279 -2.4404 1.99458
280 -2.4123 1.91209
281 3.2479 0.00000
282 3.5721 0.00000
283 3.9381 0.00000
284 4.0322 0.00000
285 4.0708 0.00000
286 4.0906 0.00000
287 4.1214 0.00000
288 4.1867 0.00000
289 4.4884 0.00000
290 4.6216 0.00000
291 4.7017 0.00000
292 4.7808 0.00000
293 4.9370 0.00000
294 5.0752 0.00000
295 5.2178 0.00000
296 5.2456 0.00000
297 5.3459 0.00000
298 5.3814 0.00000
299 5.4911 0.00000
300 5.5380 0.00000
301 5.6316 0.00000
302 5.6551 0.00000
303 5.8096 0.00000
304 5.8930 0.00000
305 5.9708 0.00000
306 6.1033 0.00000
307 6.1267 0.00000
308 6.1935 0.00000
309 6.2199 0.00000
310 6.3041 0.00000
311 6.3673 0.00000
312 6.3963 0.00000
313 6.4330 0.00000
314 6.4609 0.00000
315 6.4629 0.00000
316 6.5078 0.00000
317 6.5620 0.00000
318 6.5831 0.00000
319 6.6347 0.00000
320 6.6451 0.00000
321 6.6912 0.00000
322 6.7158 0.00000
323 6.7316 0.00000
324 6.7837 0.00000
325 6.8295 0.00000
326 6.8359 0.00000
327 6.8736 0.00000
328 6.8919 0.00000
329 6.9026 0.00000
330 6.9392 0.00000
331 6.9624 0.00000
332 6.9732 0.00000
333 7.0041 0.00000
334 7.0104 0.00000
335 7.0469 0.00000
336 7.0617 0.00000
337 7.0988 0.00000
338 7.1132 0.00000
339 7.1459 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
19.184 26.770 -0.002 0.000 -0.001 -0.004 0.000 -0.002
26.770 37.361 -0.003 0.000 -0.001 -0.005 0.000 -0.002
-0.002 -0.003 4.279 -0.000 0.000 7.981 -0.000 0.000
0.000 0.000 -0.000 4.279 -0.000 -0.000 7.980 -0.000
-0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.980
-0.004 -0.005 7.981 -0.000 0.000 14.894 -0.001 0.000
0.000 0.000 -0.000 7.980 -0.000 -0.001 14.893 -0.001
-0.002 -0.002 0.000 -0.000 7.980 0.000 -0.001 14.893
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.198 0.023 0.076 -0.081 -0.010 -0.033
-7.077 3.880 -0.116 -0.016 -0.043 0.046 0.007 0.019
0.198 -0.116 5.980 0.059 -0.118 -1.969 -0.015 0.045
0.023 -0.016 0.059 6.440 0.020 -0.015 -2.147 -0.008
0.076 -0.043 -0.118 0.020 5.974 0.045 -0.008 -1.964
-0.081 0.046 -1.969 -0.015 0.045 0.668 0.005 -0.017
-0.010 0.007 -0.015 -2.147 -0.008 0.005 0.736 0.003
-0.033 0.019 0.045 -0.008 -1.964 -0.017 0.003 0.665
------------------------ 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 57473.83572 57270.77930-68775.06260 11.53698 323.96792 -138.90020
Hartree 67526.28278 67063.31509-56626.54401 38.57062 317.38411 -27.61260
E(xc) -2610.72692 -2609.32511 -2610.51248 0.79783 -0.17011 -0.34454
Local ************************117507.10488 -25.37156 -643.66609 120.86515
n-local -803.86142 -795.99221 -780.99418 -9.51796 -0.71463 -4.76826
augment 336.43889 331.72364 329.27041 -0.38880 0.25496 3.36634
Kinetic 10547.56984 10470.75927 10430.69872 -8.06664 3.28991 50.06148
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.6267790 -26.6367207 -42.4420745 7.5604763 0.3460646 2.6673723
in kB -12.6955402 -19.1848753 -30.5685492 5.4453698 0.2492501 1.9211526
external PRESSURE = -20.8163216 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
-----------------------------------------------------------------------------------------------
0.524E+01 0.111E+02 0.733E+02 -.483E+01 -.103E+02 -.733E+02 -.438E+00 -.753E+00 -.548E-02 0.297E-03 0.412E-04 0.180E-02
0.221E+01 0.779E+01 0.231E+03 -.237E+01 -.757E+01 -.231E+03 0.751E-01 -.273E+00 -.367E+00 0.335E-03 0.101E-03 0.237E-02
0.394E+02 0.577E+02 -.454E+03 -.395E+02 -.587E+02 0.454E+03 -.669E-01 0.986E+00 -.103E+00 0.294E-03 0.850E-03 0.145E-03
0.223E+01 -.917E+01 0.508E+03 -.258E+01 0.119E+02 -.509E+03 0.330E+00 -.270E+01 0.139E+01 0.196E-03 -.197E-03 0.561E-03
0.199E+02 -.152E+01 -.759E+02 -.169E+02 0.243E+01 0.764E+02 -.308E+01 -.565E+00 -.127E+01 0.310E-03 -.992E-04 0.204E-02
0.818E+01 0.276E+00 0.375E+03 -.796E+01 -.102E+00 -.375E+03 -.200E+00 -.158E+00 0.203E+00 -.340E-03 -.123E-03 0.252E-02
-.101E+02 0.852E+01 -.213E+03 0.374E+01 -.587E+01 0.214E+03 0.635E+01 -.264E+01 -.778E+00 -.157E-03 -.597E-03 0.122E-02
0.331E+00 0.103E-01 0.743E+02 -.391E+00 -.153E+00 -.743E+02 -.178E-01 -.436E-01 0.805E-01 0.210E-03 -.233E-03 0.194E-02
-.338E+00 0.565E+01 0.228E+03 0.273E+00 -.528E+01 -.227E+03 0.596E-01 -.355E+00 -.295E+00 0.290E-03 -.210E-03 0.232E-02
0.268E+02 -.606E+02 -.433E+03 -.284E+02 0.602E+02 0.433E+03 0.169E+01 0.357E+00 0.151E+00 0.625E-03 -.623E-03 0.112E-02
0.305E+01 -.145E+02 0.509E+03 -.328E+01 0.171E+02 -.511E+03 0.243E+00 -.260E+01 0.154E+01 0.447E-03 -.218E-03 0.427E-03
0.123E+02 0.284E+01 -.103E+03 -.118E+02 -.316E+01 0.102E+03 -.177E+00 0.215E+00 0.804E+00 0.448E-04 0.273E-03 0.139E-02
0.664E+01 -.220E+01 0.374E+03 -.656E+01 0.217E+01 -.374E+03 -.807E-01 -.276E-01 0.272E+00 -.227E-03 0.362E-03 0.285E-02
0.207E+01 0.146E+02 -.272E+03 -.134E+01 -.140E+02 0.272E+03 -.904E+00 -.669E+00 -.613E+00 0.414E-03 0.319E-03 0.115E-02
-.435E+01 -.166E+01 0.803E+02 0.448E+01 0.119E+01 -.809E+02 -.666E-01 0.401E+00 0.275E+00 -.306E-03 -.137E-05 0.184E-02
-.635E+01 0.639E+01 0.227E+03 0.640E+01 -.607E+01 -.227E+03 0.545E-01 -.315E+00 0.187E+00 -.371E-03 0.286E-03 0.253E-02
-.410E+02 0.907E+02 -.490E+03 0.383E+02 -.865E+02 0.487E+03 0.265E+01 -.426E+01 0.249E+01 -.430E-03 0.750E-03 0.857E-03
-.583E+01 -.434E+01 0.511E+03 0.540E+01 0.716E+01 -.512E+03 0.452E+00 -.280E+01 0.152E+01 0.318E-03 -.782E-03 0.133E-02
0.285E+00 -.155E+02 -.668E+02 -.814E+00 0.168E+02 0.662E+02 0.394E+00 -.404E+00 0.358E+00 -.153E-03 -.322E-03 0.148E-02
-.124E+01 0.662E+00 0.381E+03 0.129E+01 -.695E+00 -.380E+03 -.172E-01 0.460E-01 -.443E+00 0.171E-03 -.221E-03 0.212E-02
-.931E+01 -.216E+02 -.228E+03 0.118E+02 0.215E+02 0.226E+03 -.262E+01 0.601E-01 0.155E+01 -.300E-03 -.179E-04 0.128E-02
-.325E+01 -.850E+01 0.744E+02 0.311E+01 0.751E+01 -.741E+02 0.115E+00 0.905E+00 -.201E+00 -.410E-03 0.179E-04 0.201E-02
0.175E-01 0.448E+01 0.232E+03 0.318E+00 -.427E+01 -.232E+03 -.298E+00 -.177E+00 0.195E+00 -.865E-04 -.321E-03 0.250E-02
-.278E+02 -.706E+02 -.461E+03 0.240E+02 0.724E+02 0.466E+03 0.377E+01 -.184E+01 -.489E+01 -.107E-02 -.138E-02 0.168E-02
-.657E+01 -.674E+01 0.512E+03 0.600E+01 0.954E+01 -.513E+03 0.579E+00 -.278E+01 0.154E+01 0.287E-03 -.551E-03 0.109E-02
-.485E+01 0.228E+01 -.104E+03 0.401E+01 -.380E+01 0.102E+03 0.127E+01 0.865E+00 0.237E+01 -.670E-04 0.363E-03 0.119E-02
-.264E+01 -.649E+01 0.385E+03 0.244E+01 0.608E+01 -.385E+03 0.208E+00 0.389E+00 -.212E+00 0.541E-05 0.306E-03 0.238E-02
-.309E+02 0.175E+02 -.280E+03 0.273E+02 -.178E+02 0.279E+03 0.353E+01 0.230E+00 0.630E+00 -.427E-03 0.712E-04 0.992E-03
-.241E+02 0.238E+02 -.546E+03 0.276E+02 -.235E+02 0.543E+03 -.355E+01 -.283E+00 0.279E+01 -.771E-03 0.157E-03 0.122E-02
-.101E+02 0.646E+02 -.567E+03 0.737E+01 -.637E+02 0.565E+03 0.267E+01 -.809E+00 0.280E+01 0.238E-03 0.147E-02 0.126E-02
0.232E+02 -.277E+02 -.547E+03 -.173E+02 0.261E+02 0.551E+03 -.592E+01 0.165E+01 -.413E+01 0.250E-02 -.125E-02 0.300E-02
0.763E+02 -.480E+02 0.902E+03 -.961E+02 0.411E+02 -.928E+03 0.198E+02 0.689E+01 0.255E+02 -.940E-04 0.394E-03 -.169E-02
0.540E+02 -.249E+02 -.116E+03 -.644E+02 0.371E+02 0.129E+03 0.102E+02 -.122E+02 -.128E+02 0.130E-03 0.534E-03 0.205E-02
0.108E+03 0.540E+01 0.457E+03 -.132E+03 -.712E+01 -.457E+03 0.240E+02 0.175E+01 -.430E+00 0.499E-03 -.386E-03 0.378E-02
0.806E+02 0.101E+03 -.336E+03 -.888E+02 -.112E+03 0.316E+03 0.827E+01 0.110E+02 0.197E+02 0.269E-03 0.443E-03 0.154E-02
-.381E+02 0.795E+02 0.862E+03 0.316E+02 -.109E+03 -.848E+03 0.657E+01 0.291E+02 -.146E+02 -.719E-04 0.633E-03 -.156E-04
-.609E+02 -.285E+02 0.707E+02 0.793E+02 0.381E+02 -.797E+02 -.185E+02 -.967E+01 0.889E+01 0.356E-03 -.348E-03 0.272E-02
-.858E+02 0.654E+01 0.447E+03 0.107E+03 -.911E+01 -.447E+03 -.211E+02 0.247E+01 -.243E+00 -.151E-03 -.238E-03 0.404E-02
0.252E+02 -.223E+02 -.618E+03 -.174E+02 0.809E+01 0.635E+03 -.780E+01 0.142E+02 -.175E+02 0.647E-03 -.662E-03 0.170E-02
0.168E+02 0.975E+02 0.708E+03 -.204E+02 -.120E+03 -.712E+03 0.371E+01 0.230E+02 0.418E+01 -.841E-03 -.509E-03 0.341E-02
0.589E+02 -.788E+01 -.922E+02 -.730E+02 0.529E+01 0.764E+02 0.136E+02 0.190E+01 0.171E+02 0.249E-03 -.529E-03 0.208E-02
0.167E+02 -.937E+02 0.640E+03 -.185E+02 0.115E+03 -.636E+03 0.171E+01 -.212E+02 -.463E+01 -.173E-03 -.419E-03 0.247E-02
0.498E+02 -.826E+02 -.321E+03 -.545E+02 0.992E+02 0.338E+03 0.473E+01 -.166E+02 -.163E+02 0.500E-03 -.745E-03 0.212E-02
-.213E+02 0.976E+02 0.159E+03 0.281E+02 -.119E+03 -.150E+03 -.675E+01 0.216E+02 -.901E+01 0.851E-03 0.515E-03 0.247E-02
0.804E+02 0.886E+02 -.856E+03 -.829E+02 -.724E+02 0.887E+03 0.250E+01 -.162E+02 -.304E+02 0.461E-03 0.123E-02 0.244E-04
-.251E+02 -.453E+02 0.302E+03 0.316E+02 0.585E+02 -.313E+03 -.653E+01 -.131E+02 0.106E+02 -.254E-03 -.111E-03 0.298E-02
-.608E+02 0.117E+03 -.935E+03 0.658E+02 -.125E+03 0.957E+03 -.500E+01 0.785E+01 -.220E+02 -.105E-02 0.161E-02 0.106E-02
0.895E+02 -.470E+02 0.891E+03 -.116E+03 0.426E+02 -.912E+03 0.262E+02 0.448E+01 0.203E+02 0.259E-03 -.655E-03 -.158E-03
0.741E+02 -.455E+02 -.694E+02 -.896E+02 0.546E+02 0.785E+02 0.152E+02 -.899E+01 -.951E+01 0.176E-03 -.553E-03 0.261E-02
0.103E+03 -.316E+00 0.455E+03 -.127E+03 -.116E+01 -.455E+03 0.240E+02 0.156E+01 -.620E+00 0.647E-03 -.131E-03 0.380E-02
-.735E+02 -.682E+01 -.422E+03 0.917E+02 -.575E+01 0.408E+03 -.182E+02 0.126E+02 0.137E+02 0.564E-03 -.507E-03 0.165E-02
-.462E+02 0.851E+02 0.860E+03 0.404E+02 -.114E+03 -.844E+03 0.585E+01 0.289E+02 -.161E+02 0.555E-04 -.411E-03 -.546E-03
-.502E+02 -.412E+02 0.590E+02 0.647E+02 0.518E+02 -.700E+02 -.146E+02 -.105E+02 0.111E+02 0.245E-03 0.184E-03 0.243E-02
-.893E+02 0.387E+01 0.447E+03 0.111E+03 -.559E+01 -.446E+03 -.219E+02 0.166E+01 -.390E+00 -.958E-04 0.838E-03 0.450E-02
-.718E+02 0.746E+02 -.706E+03 0.919E+02 -.832E+02 0.724E+03 -.201E+02 0.862E+01 -.174E+02 0.377E-03 0.829E-03 0.687E-03
0.100E+02 0.948E+02 0.693E+03 -.122E+02 -.118E+03 -.696E+03 0.228E+01 0.233E+02 0.226E+01 -.880E-03 -.288E-03 0.334E-02
0.436E+02 0.269E+02 -.142E+03 -.546E+02 -.309E+02 0.124E+03 0.113E+02 0.414E+01 0.174E+02 0.535E-03 0.544E-03 0.177E-02
0.183E+02 -.984E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.158E+01 -.211E+02 -.401E+01 0.406E-03 0.429E-03 0.325E-02
0.620E+02 0.831E+01 -.403E+03 -.738E+02 -.637E+01 0.420E+03 0.118E+02 -.194E+01 -.169E+02 0.582E-03 0.495E-03 0.167E-02
-.354E+02 0.766E+02 0.131E+03 0.448E+02 -.958E+02 -.118E+03 -.940E+01 0.191E+02 -.132E+02 0.775E-03 -.829E-04 0.249E-02
-.408E+02 -.396E+02 0.345E+03 0.517E+02 0.500E+02 -.361E+03 -.108E+02 -.104E+02 0.159E+02 -.389E-04 -.437E-03 0.333E-02
-.109E+03 -.649E+02 -.913E+03 0.120E+03 0.720E+02 0.934E+03 -.111E+02 -.699E+01 -.217E+02 -.256E-02 -.141E-02 0.233E-02
0.689E+02 -.476E+02 0.909E+03 -.902E+02 0.409E+02 -.933E+03 0.214E+02 0.662E+01 0.247E+02 -.321E-03 0.385E-03 -.111E-02
0.511E+02 -.182E+02 -.120E+03 -.641E+02 0.320E+02 0.134E+03 0.131E+02 -.138E+02 -.143E+02 -.825E-04 0.447E-03 0.172E-02
0.600E+02 0.410E+02 0.544E+03 -.762E+02 -.519E+02 -.556E+03 0.161E+02 0.109E+02 0.119E+02 -.366E-05 -.197E-04 0.420E-02
-.152E+02 0.112E+03 -.349E+03 0.475E+01 -.127E+03 0.330E+03 0.105E+02 0.145E+02 0.188E+02 -.463E-03 0.687E-03 0.178E-02
-.575E+02 0.824E+02 0.855E+03 0.542E+02 -.111E+03 -.839E+03 0.331E+01 0.289E+02 -.168E+02 0.653E-03 0.235E-03 -.361E-03
-.791E+02 -.449E+02 0.115E+03 0.972E+02 0.563E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.543E-03 -.587E-03 0.239E-02
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.562E+02 -.328E+03 -.711E+01 0.124E+02 -.158E+02 -.356E-03 -.474E-03 0.328E-02
-.670E+02 -.107E+03 -.490E+03 0.765E+02 0.131E+03 0.484E+03 -.946E+01 -.240E+02 0.609E+01 -.650E-03 -.514E-03 0.203E-02
-.550E-03 0.701E+02 0.696E+03 0.417E+00 -.869E+02 -.699E+03 -.328E+00 0.168E+02 0.344E+01 0.470E-03 -.129E-03 0.223E-02
0.103E+02 0.640E+02 -.129E+03 -.147E+02 -.800E+02 0.114E+03 0.541E+01 0.156E+02 0.126E+02 -.365E-03 -.162E-03 0.233E-02
0.549E+01 -.823E+02 0.642E+03 -.830E+01 0.102E+03 -.637E+03 0.274E+01 -.197E+02 -.509E+01 0.636E-03 -.612E-03 0.332E-02
-.896E+01 -.146E+03 -.322E+03 0.190E+01 0.167E+03 0.336E+03 0.702E+01 -.213E+02 -.133E+02 -.386E-03 -.445E-03 0.201E-02
-.313E+02 0.591E+02 0.146E+03 0.365E+02 -.742E+02 -.134E+03 -.532E+01 0.152E+02 -.118E+02 -.781E-03 0.446E-03 0.293E-02
0.125E+02 0.209E+03 -.906E+03 -.186E+02 -.231E+03 0.922E+03 0.611E+01 0.221E+02 -.163E+02 -.339E-03 0.187E-02 0.553E-03
-.150E+02 -.616E+02 0.290E+03 0.184E+02 0.778E+02 -.299E+03 -.336E+01 -.163E+02 0.900E+01 0.108E-03 -.196E-03 0.334E-02
0.747E+02 0.127E+03 -.990E+03 -.874E+02 -.130E+03 0.102E+04 0.127E+02 0.258E+01 -.288E+02 0.702E-03 0.174E-02 0.500E-05
0.709E+02 -.472E+02 0.904E+03 -.930E+02 0.413E+02 -.928E+03 0.221E+02 0.591E+01 0.238E+02 -.233E-03 -.430E-03 -.440E-03
0.444E+02 -.583E+02 -.111E+03 -.555E+02 0.705E+02 0.126E+03 0.109E+02 -.122E+02 -.153E+02 -.646E-04 -.300E-03 0.207E-02
0.623E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.158E+02 0.121E+02 0.138E+02 0.233E-05 -.393E-03 0.405E-02
-.109E+02 0.779E+01 -.490E+03 0.120E+02 -.234E+02 0.480E+03 -.106E+01 0.156E+02 0.104E+02 -.793E-03 -.778E-03 0.178E-02
-.550E+02 0.820E+02 0.856E+03 0.506E+02 -.111E+03 -.839E+03 0.441E+01 0.289E+02 -.167E+02 0.602E-03 -.833E-05 -.463E-03
-.614E+02 -.367E+02 0.802E+02 0.765E+02 0.487E+02 -.932E+02 -.152E+02 -.119E+02 0.130E+02 -.533E-03 0.407E-03 0.231E-02
-.508E+02 0.348E+02 0.358E+03 0.613E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.135E+02 -.372E-03 0.113E-02 0.406E-02
-.101E+03 0.578E+02 -.649E+03 0.118E+03 -.659E+02 0.657E+03 -.169E+02 0.822E+01 -.820E+01 -.499E-03 0.584E-03 0.986E-03
0.449E+01 0.490E+02 0.701E+03 -.456E+01 -.641E+02 -.705E+03 0.159E+00 0.151E+02 0.363E+01 0.343E-03 -.264E-03 0.232E-02
0.475E+02 0.620E+02 -.185E+03 -.619E+02 -.757E+02 0.170E+03 0.135E+02 0.140E+02 0.174E+02 -.482E-03 0.286E-03 0.173E-02
0.116E+01 -.921E+02 0.655E+03 -.333E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.413E+01 0.303E-03 0.450E-03 0.337E-02
0.230E+02 0.149E+02 -.389E+03 -.330E+02 -.886E+01 0.401E+03 0.100E+02 -.607E+01 -.120E+02 -.490E-03 0.364E-03 0.136E-02
-.363E+02 0.227E+02 0.126E+03 0.460E+02 -.301E+02 -.112E+03 -.976E+01 0.741E+01 -.144E+02 -.981E-03 -.328E-04 0.304E-02
0.429E+02 -.114E+03 -.643E+03 -.600E+02 0.114E+03 0.624E+03 0.172E+02 -.425E+00 0.190E+02 -.171E-03 -.250E-02 0.386E-02
-.235E+02 -.528E+02 0.301E+03 0.292E+02 0.659E+02 -.313E+03 -.568E+01 -.131E+02 0.113E+02 -.877E-04 -.773E-04 0.351E-02
0.564E+02 -.146E+03 -.796E+03 -.352E+02 0.138E+03 0.790E+03 -.212E+02 0.862E+01 0.615E+01 0.208E-02 -.191E-02 0.209E-02
0.325E+02 0.108E+03 -.913E+03 -.369E+02 -.111E+03 0.926E+03 0.456E+01 0.313E+01 -.135E+02 0.239E-02 0.223E-02 0.271E-02
-.654E+01 -.483E+01 -.492E+03 -.136E+02 0.293E+02 0.485E+03 0.201E+02 -.245E+02 0.792E+01 -.660E-04 0.265E-03 0.202E-02
-.937E+02 -.168E+03 -.940E+03 0.124E+03 0.163E+03 0.964E+03 -.307E+02 0.535E+01 -.241E+02 -.121E-02 -.246E-02 0.321E-03
-.925E+02 0.111E+02 -.920E+03 0.114E+03 0.201E+02 0.930E+03 -.214E+02 -.312E+02 -.104E+02 -.201E-03 0.268E-03 0.747E-03
0.959E+02 -.161E+03 -.708E+03 -.108E+03 0.188E+03 0.685E+03 0.119E+02 -.271E+02 0.231E+02 0.386E-03 -.987E-03 0.931E-03
-.105E+03 0.616E+02 -.920E+03 0.917E+02 -.824E+02 0.948E+03 0.136E+02 0.208E+02 -.279E+02 -.681E-03 -.832E-04 -.170E-02
0.170E+03 -.924E+02 -.876E+03 -.205E+03 0.901E+02 0.867E+03 0.355E+02 0.224E+01 0.957E+01 0.331E-02 -.303E-02 -.176E-02
-.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.973E-04 0.406E-03 -.132E-03
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.252E-04 -.349E-05 -.374E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.200E-04 -.615E-04 -.860E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.196E-04 -.119E-04 -.502E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.209E-03 0.737E-03 -.556E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.224E-03 -.113E-04 -.602E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.219E-03 0.543E-03 -.128E-04
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.239E-03 0.195E-04 -.620E-03
-.322E+02 0.430E+02 -.306E+02 0.377E+02 -.465E+02 0.263E+02 -.551E+01 0.351E+01 0.427E+01 -.124E-03 0.107E-03 0.319E-03
0.472E+02 0.538E+02 -.956E+02 -.531E+02 -.584E+02 0.923E+02 0.591E+01 0.459E+01 0.325E+01 0.178E-03 0.279E-03 0.162E-03
0.501E+02 -.755E+02 -.148E+03 -.553E+02 0.819E+02 0.148E+03 0.525E+01 -.639E+01 0.233E+00 -.159E-04 -.333E-03 0.362E-04
-.249E+02 0.760E+02 -.160E+03 0.274E+02 -.838E+02 0.160E+03 -.247E+01 0.775E+01 -.354E+00 0.516E-05 0.208E-03 0.459E-04
0.306E+02 0.788E+00 -.197E+03 -.350E+02 -.387E+01 0.203E+03 0.424E+01 0.309E+01 -.638E+01 0.288E-04 -.161E-03 0.688E-04
-.866E+02 -.320E+02 -.141E+03 0.941E+02 0.352E+02 0.140E+03 -.746E+01 -.335E+01 0.134E+01 -.224E-02 -.116E-02 0.232E-03
-.243E+02 -.403E+02 -.189E+03 0.284E+02 0.423E+02 0.196E+03 -.421E+01 -.223E+01 -.678E+01 0.428E-03 -.802E-03 -.121E-02
0.528E+02 -.642E+02 -.197E+03 -.553E+02 0.671E+02 0.203E+03 0.237E+01 -.296E+01 -.675E+01 0.488E-03 -.525E-03 0.191E-03
-----------------------------------------------------------------------------------------------
-.107E+03 -.766E+02 0.596E+02 0.455E-12 -.114E-12 0.853E-13 0.107E+03 0.766E+02 -.598E+02 0.483E-02 -.688E-02 0.182E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.027452 0.107084 -0.003166
3.60745 1.20693 7.19747 -0.087558 -0.054125 0.006175
2.94151 0.86197 14.25864 -0.095978 -0.022584 0.056577
0.94443 3.87244 3.50819 -0.028523 -0.009643 0.077396
0.87618 3.72096 10.83849 -0.127354 0.347882 -0.767067
3.39064 3.61268 5.35788 0.012029 0.015049 0.059092
3.33917 3.37172 12.57006 0.014810 0.021309 -0.109646
1.22142 6.14950 8.95038 -0.078130 -0.186888 0.102792
3.66488 6.08197 7.18600 -0.006057 0.008629 0.112685
3.13335 5.77822 14.39171 0.044343 -0.031343 -0.035948
1.07195 8.73013 3.43572 0.015450 -0.013457 0.082626
0.82611 8.53496 10.86184 0.323875 -0.111681 -0.079002
3.47007 8.49364 5.35472 0.002474 -0.054739 0.075513
3.34127 8.19064 12.62400 -0.178393 0.011286 0.010930
6.05402 1.68671 9.06180 0.069550 -0.072982 -0.268839
8.43817 0.96283 7.22206 0.104867 -0.000121 -0.033631
7.88177 1.22244 14.48108 -0.036270 -0.001172 -0.014266
5.77992 3.59475 3.48153 0.021714 0.020248 0.050737
5.81259 4.13731 10.80144 -0.135590 0.885795 -0.240576
8.21829 3.38571 5.37797 0.032272 0.013095 0.097030
8.13907 3.45195 12.56140 -0.118132 0.010401 -0.075205
6.12592 6.61369 9.02469 -0.028571 -0.092547 0.070114
8.50051 5.89070 7.14882 0.037292 0.031541 0.086250
7.91797 6.44068 15.32498 -0.033247 -0.002709 -0.191220
5.85112 8.47203 3.45956 0.002383 0.008564 0.066841
5.71534 9.01134 10.85393 0.428230 -0.656874 0.445109
8.31669 8.28469 5.30648 0.003408 -0.017374 0.108688
8.15628 8.34690 12.78364 -0.098657 -0.083323 -0.096844
9.38521 3.79216 15.25146 -0.006875 0.031770 -0.015326
5.23151 2.21990 15.27457 -0.030266 0.047678 0.017331
5.65395 5.00028 16.79568 -0.071708 0.053441 -0.070064
0.66226 0.16681 2.42295 -0.009028 -0.013978 -0.028545
0.75887 0.29854 10.27441 -0.111088 -0.030817 -0.022064
2.90234 2.36454 6.28998 0.001845 0.034023 -0.013707
2.94065 1.80150 12.91322 0.051496 0.051825 0.045337
1.46938 2.63659 2.52250 0.009959 0.009129 -0.036567
1.48663 2.71351 9.72389 -0.045040 -0.145564 -0.063595
4.03951 4.78911 6.27773 0.014100 -0.106272 -0.058325
3.42594 4.26350 13.94045 0.000674 -0.011092 -0.021758
4.49760 3.02877 4.31449 0.054051 -0.023259 -0.041646
4.33448 3.67200 11.26242 -0.455600 -0.688878 1.263184
2.13493 4.26225 4.55615 -0.068813 0.018596 -0.044875
1.90372 3.95776 12.03161 0.019821 0.004465 0.100572
2.56977 0.70314 8.34894 0.046163 -0.007903 -0.025872
1.45922 0.69678 14.92017 -0.030378 0.044818 -0.016424
0.10127 1.42851 7.87645 -0.037217 0.015727 -0.028278
8.73623 2.26465 15.43331 -0.012343 0.017819 0.050185
0.45962 5.08884 2.57202 0.008118 -0.004551 -0.013772
0.65559 5.15467 10.10537 -0.266553 0.141205 -0.361994
2.96912 7.25033 6.28584 -0.019762 0.083478 -0.064837
3.67251 6.70389 13.16679 -0.004629 -0.027295 -0.052265
1.58035 7.44972 2.50044 0.004843 -0.009689 -0.027876
1.36834 7.60243 9.65692 -0.034957 0.127311 0.076152
4.07443 9.68731 6.28742 0.019684 -0.058230 -0.033186
3.64345 9.19492 13.86758 0.050025 0.012348 0.023196
4.60886 7.90561 4.34981 0.052527 0.009340 -0.035964
4.25067 8.49844 11.33230 0.329167 0.161415 -0.343327
2.24022 9.12930 4.50392 -0.064608 0.023566 -0.046315
1.78847 8.42660 12.17683 0.048123 -0.002834 0.024229
2.66471 5.64461 8.39878 0.042348 0.024919 -0.057365
0.24468 6.27738 7.66230 0.002536 0.051246 -0.058273
8.98216 5.26787 15.91243 -0.191823 0.050749 0.044250
5.40179 9.64412 2.45033 0.022556 -0.018439 -0.022258
5.57307 0.80063 10.34514 0.067123 -0.069925 0.284276
7.93010 1.91788 6.01076 -0.029027 0.057645 -0.020432
7.60858 1.97633 13.04760 -0.007215 0.010138 0.026361
6.30340 2.32626 2.53849 -0.011860 -0.002659 -0.025802
6.38445 3.18246 9.61212 0.065462 -0.053192 0.215263
8.53081 4.35370 6.64493 -0.016955 -0.109861 -0.088794
8.95972 4.18996 13.73102 0.024344 0.034783 -0.007072
9.46665 3.22759 4.35691 0.088538 -0.018153 -0.076023
9.18737 3.20005 11.41404 1.080509 -0.355623 -1.670421
6.94432 3.96806 4.55966 -0.067989 0.018520 -0.047787
6.85492 4.26448 12.05017 -0.053284 0.002202 -0.014318
7.35881 0.96868 8.43178 -0.118863 0.029956 0.090296
6.46384 1.07843 15.31378 -0.031807 0.052372 -0.059970
4.91743 1.83061 7.91856 0.056131 0.016424 0.072484
3.79440 1.49305 15.51314 0.028930 -0.015926 -0.046353
5.36508 4.78358 2.47861 0.011700 0.007165 -0.037333
5.69316 5.66081 10.26478 -0.218865 0.041828 -0.318397
8.01512 6.79763 5.89224 -0.022307 0.077912 -0.065913
8.08020 7.00733 13.75831 -0.001052 0.009422 0.071825
6.34351 7.18914 2.52059 0.011817 0.007424 -0.024510
6.28342 8.11344 9.62901 -0.034792 0.138719 -0.032877
8.63301 9.22321 6.59846 -0.002495 -0.066681 -0.053256
8.55934 9.54729 13.94699 0.078652 0.042596 0.010051
9.56397 8.15141 4.28599 0.093937 -0.006530 -0.071266
9.09184 8.09275 11.38789 -0.993620 0.362657 2.164747
7.04670 8.88143 4.49138 -0.085055 0.049240 -0.070790
6.71903 8.83711 12.16477 0.024054 0.016850 0.041518
7.52852 6.07982 8.43060 -0.026574 -0.007248 -0.007737
6.43809 5.78048 15.52050 0.057304 -0.032950 0.281472
5.03364 6.65883 7.83177 -0.020914 0.022258 -0.067287
3.99622 5.86171 15.79481 0.029420 0.088640 0.132836
5.33346 3.44946 16.31082 0.150267 0.027391 0.007656
5.24383 2.69332 13.68230 0.034492 -0.059720 0.098958
8.17169 7.66314 16.39269 0.023673 -0.028730 0.045945
1.17022 3.60840 15.76626 -0.013843 -0.016875 0.005043
1.65124 6.35124 14.73310 -0.236773 0.057545 -0.073464
6.85984 4.77899 17.95740 0.128044 0.090000 -0.091300
4.55450 5.62051 17.95970 0.585660 -0.020957 -0.000061
0.96997 1.11061 2.51920 -0.001008 -0.001815 0.003905
1.91101 2.92067 1.70578 0.006782 -0.011961 0.015071
0.89969 5.98315 2.57297 -0.000967 -0.006671 0.008595
2.01151 7.69841 1.66639 0.000419 -0.011664 0.031613
5.73694 0.83651 2.53741 0.001314 -0.011650 -0.014096
6.67964 2.59178 1.68331 0.000681 -0.005714 0.019482
5.73957 5.70577 2.54378 0.005793 -0.005563 0.005257
6.73312 7.44186 1.66745 0.007370 -0.015573 0.026911
5.94874 2.23811 13.16799 0.018942 0.056890 -0.066893
0.76562 0.14672 14.50732 0.024296 -0.002767 -0.017661
7.54145 8.40135 16.33906 0.047292 0.030040 0.037589
1.44603 2.66865 15.79496 0.062207 0.010611 0.012207
1.17344 5.96861 15.49013 -0.084081 0.011035 0.047052
7.72515 5.18213 17.77437 0.106119 -0.114234 -0.042213
5.06282 5.87905 18.74906 -0.075880 -0.199253 0.110982
3.66778 6.25150 16.64551 -0.116183 -0.053758 -0.388473
-----------------------------------------------------------------------------------
total drift: 0.070379 0.037212 0.033093
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2362782129 eV
energy without entropy= -846.3566042767 energy(sigma->0) = -846.27638690
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.500 2.114
4 0.627 0.982 0.504 2.113
5 0.624 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.472 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.994 0.510 2.134
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.117
13 0.619 0.974 0.508 2.102
14 0.626 0.994 0.523 2.143
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.473 2.038
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.932 0.456 2.005
25 0.629 0.983 0.501 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.519 2.116
28 0.597 0.881 0.422 1.900
29 0.624 0.959 0.477 2.060
30 0.622 0.962 0.484 2.068
31 0.597 0.884 0.426 1.908
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.988 0.006 4.228
35 1.237 2.974 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.232 2.996 0.005 4.234
39 1.237 3.005 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.251
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.234 2.988 0.006 4.229
51 1.237 2.993 0.006 4.236
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 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.233 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.235 2.990 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.240 2.950 0.006 4.196
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.237 2.998 0.006 4.241
75 1.231 3.006 0.005 4.242
76 1.240 2.950 0.006 4.197
77 1.231 3.005 0.005 4.241
78 1.243 2.971 0.007 4.221
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.229 2.961 0.004 4.194
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.239 2.950 0.006 4.194
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.240 2.962 0.006 4.208
93 1.230 3.008 0.005 4.243
94 1.238 2.992 0.009 4.238
95 1.227 2.994 0.004 4.225
96 1.246 2.977 0.010 4.234
97 1.244 2.952 0.011 4.208
98 1.245 2.958 0.011 4.214
99 1.243 2.966 0.011 4.220
100 1.247 2.939 0.010 4.197
101 1.250 2.935 0.011 4.196
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.153 0.006 0.000 0.160
116 0.154 0.006 0.000 0.160
117 0.141 0.006 0.000 0.148
--------------------------------------------------
tot 108.10 239.20 16.05 363.34
total amount of memory used by VASP MPI-rank0 426127. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12061. 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): 1089.891
User time (sec): 872.889
System time (sec): 217.002
Elapsed time (sec): 1090.364
Maximum memory used (kb): 949840.
Average memory used (kb): N/A
Minor page faults: 326774
Major page faults: 0
Voluntary context switches: 24918