iterations/neb0_image06_iter83_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 04:35:09
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 0.301 0.088 0.609- 55 1.63 45 1.63 78 1.64 35 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 1.60 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 0.536- 39 1.64 43 1.64 35 1.65 41 1.66
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 51 1.63 99 1.64 94 1.66
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 0.342 0.841 0.539- 57 1.61 51 1.62 55 1.62 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 0.126 0.618- 66 1.64 76 1.65 47 1.65 86 1.67
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 74 1.63 68 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.355 0.536- 72 1.58 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 0.812 0.661 0.654- 92 1.63 97 1.65 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 1.65 88 1.70 86 1.72
29 0.963 0.390 0.651- 98 1.63 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 0.581 0.514 0.717- 95 1.66 100 1.68 92 1.69 101 1.70 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 1.65
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 0.351 0.437 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 1.66
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.406 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.149 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.233 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 0.943 0.592- 14 1.62 3 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 0.183 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 0.921 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 1.58 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 0.110 0.653- 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 0.830 0.720 0.587- 28 1.65 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 0.879 0.980 0.595- 17 1.67 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 0.689 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 0.411 0.603 0.675- 117 0.99 10 1.66 31 2.12
95 0.549 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 1.65
98 0.120 0.370 0.673- 113 0.98 29 1.63
99 0.168 0.652 0.629- 114 0.98 10 1.64
100 0.705 0.494 0.766- 115 0.97 31 1.68
101 0.469 0.575 0.767- 116 0.96 31 1.70
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 0.611 0.231 0.562- 96 0.98
111 0.078 0.015 0.619- 45 0.98
112 0.775 0.863 0.698- 97 0.97
113 0.149 0.274 0.674- 98 0.98
114 0.121 0.613 0.662- 99 0.98
115 0.795 0.530 0.757- 100 0.97
116 0.520 0.602 0.800- 101 0.96
117 0.375 0.641 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
0.301335790 0.088287550 0.608520480
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343365870 0.346003960 0.536446700
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321856340 0.593099800 0.614376650
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342375320 0.840550470 0.538898960
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.808797470 0.125543480 0.618210260
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834886530 0.354541910 0.536143130
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.812493180 0.661229960 0.653817490
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836803480 0.856591250 0.545537400
0.963173840 0.389720250 0.651010340
0.536635880 0.227690190 0.652068190
0.580857930 0.513758530 0.717124660
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302341720 0.185227240 0.551170540
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.351395580 0.436971610 0.595207990
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195416730 0.406112420 0.513776630
0.263719420 0.072158670 0.356370560
0.149176050 0.071682560 0.636625580
0.010392970 0.146599630 0.336202620
0.895879240 0.232876960 0.658980110
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376792330 0.687623560 0.561614760
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.373920100 0.942929030 0.592048140
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183460370 0.864834000 0.519687630
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.920975290 0.540879470 0.679308690
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.780554940 0.203481350 0.557047090
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919333990 0.430497620 0.585899770
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702929290 0.437739890 0.514185920
0.755190000 0.099409530 0.359906590
0.663188180 0.110269200 0.653365150
0.504645980 0.187864810 0.338000330
0.388904750 0.153197430 0.661947050
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829811580 0.719501370 0.586978270
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.879446070 0.979961590 0.595177180
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689373630 0.906978500 0.519144480
0.772605710 0.623934630 0.359856240
0.661228690 0.593339270 0.662469540
0.516571310 0.683355240 0.334295690
0.410964780 0.603472240 0.674513920
0.549066540 0.353800250 0.695971940
0.537898410 0.275956730 0.584000030
0.839026190 0.786168900 0.699808600
0.120189970 0.370486620 0.673030410
0.168174250 0.652186840 0.628664130
0.705202220 0.494431900 0.766328500
0.469271950 0.575261540 0.766942610
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
0.610503200 0.230528890 0.561852770
0.078045290 0.014896020 0.619215400
0.775359850 0.862910960 0.697777810
0.149256270 0.274240330 0.674253350
0.120794070 0.612510810 0.661529190
0.795276860 0.530166860 0.757201730
0.520082850 0.601968200 0.800414960
0.374514870 0.640732800 0.710868150
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
0.30133579 0.08828755 0.60852048
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34336587 0.34600396 0.53644670
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32185634 0.59309980 0.61437665
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34237532 0.84055047 0.53889896
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80879747 0.12554348 0.61821026
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83488653 0.35454191 0.53614313
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81249318 0.66122996 0.65381749
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83680348 0.85659125 0.54553740
0.96317384 0.38972025 0.65101034
0.53663588 0.22769019 0.65206819
0.58085793 0.51375853 0.71712466
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30234172 0.18522724 0.55117054
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35139558 0.43697161 0.59520799
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19541673 0.40611242 0.51377663
0.26371942 0.07215867 0.35637056
0.14917605 0.07168256 0.63662558
0.01039297 0.14659963 0.33620262
0.89587924 0.23287696 0.65898011
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37679233 0.68762356 0.56161476
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37392010 0.94292903 0.59204814
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18346037 0.86483400 0.51968763
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92097529 0.54087947 0.67930869
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78055494 0.20348135 0.55704709
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91933399 0.43049762 0.58589977
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70292929 0.43773989 0.51418592
0.75519000 0.09940953 0.35990659
0.66318818 0.11026920 0.65336515
0.50464598 0.18786481 0.33800033
0.38890475 0.15319743 0.66194705
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82981158 0.71950137 0.58697827
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87944607 0.97996159 0.59517718
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68937363 0.90697850 0.51914448
0.77260571 0.62393463 0.35985624
0.66122869 0.59333927 0.66246954
0.51657131 0.68335524 0.33429569
0.41096478 0.60347224 0.67451392
0.54906654 0.35380025 0.69597194
0.53789841 0.27595673 0.58400003
0.83902619 0.78616890 0.69980860
0.12018997 0.37048662 0.67303041
0.16817425 0.65218684 0.62866413
0.70520222 0.49443190 0.76632850
0.46927195 0.57526154 0.76694261
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
0.61050320 0.23052889 0.56185277
0.07804529 0.01489602 0.61921540
0.77535985 0.86291096 0.69777781
0.14925627 0.27424033 0.67425335
0.12079407 0.61251081 0.66152919
0.79527686 0.53016686 0.75720173
0.52008285 0.60196820 0.80041496
0.37451487 0.64073280 0.71086815
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.93631237 0.86030214 14.25622308
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34586691 3.37157331 12.56770162
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13627117 5.77935424 14.39341956
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33621468 8.19059276 12.62515239
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.88118136 1.22333584 14.48323214
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13540151 3.45476982 12.56058968
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91719354 6.44323632 15.31742693
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15408089 8.34689925 12.78067564
9.38547411 3.79755883 15.25166192
5.22915174 2.21868607 15.27644489
5.66006554 5.00622752 16.80056705
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94611447 1.80491350 12.91264704
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.42411098 4.25799120 13.94434232
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90420315 3.95728938 12.03659448
2.56976642 0.70313717 8.34893544
1.45361917 0.69849780 14.91466037
0.10127243 1.42851371 7.87644740
8.72973400 2.26922762 15.43837514
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67158504 6.70042401 13.15733088
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64359711 9.18820221 13.87031437
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78769655 8.42721924 12.17507550
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.97427794 5.27050264 15.91462661
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.60597711 1.98278739 13.05032097
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95828459 4.19490657 13.72627232
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84956794 4.26547756 12.04618319
7.35881302 0.96867827 8.43177642
6.46231785 1.07449837 15.30682966
4.91743192 1.83061483 7.91856357
3.78961233 1.49280478 15.50788366
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.08594958 7.01105159 13.75153908
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.56960393 9.54905932 13.94362052
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71747725 8.83788874 12.16235075
7.52851727 6.07981869 8.43059684
6.44322395 5.78168772 15.52012439
5.03363615 6.65883213 7.83177245
4.00457233 5.88042662 15.80229627
5.35028007 3.44754285 16.30500790
5.24145423 2.68901068 13.68176582
8.17573968 7.66068134 16.39489194
1.17116953 3.61014018 15.76754108
1.63874371 6.35511727 14.72814207
6.87171610 4.81790265 17.95329887
4.57273605 5.60553253 17.96768605
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
5.94893854 2.24634727 13.16290690
0.76049828 0.14515159 14.50678024
7.55535449 8.40848053 16.34731524
1.45440086 2.67228553 15.79619172
1.17705607 5.96850134 15.49809417
7.74943221 5.16611554 17.73947983
5.06785372 5.86577077 18.75186555
3.64939274 6.24350544 16.65399154
--------------------------------------------------------------------------------------------------------
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) : 0.4238300E+04 (-0.2386155E+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 = 45984.92401591
-Hartree energ DENC = -76094.96695334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13454164
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00074701
eigenvalues EBANDS = -1924.85221888
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.30004873 eV
energy without entropy = 4238.29930172 energy(sigma->0) = 4238.29979973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4665147E+04 (-0.4567245E+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 = 45984.92401591
-Hartree energ DENC = -76094.96695334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13454164
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02489629
eigenvalues EBANDS = -6590.02327911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.84686221 eV
energy without entropy = -426.87175850 energy(sigma->0) = -426.85516097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5154445E+03 (-0.5132099E+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 = 45984.92401591
-Hartree energ DENC = -76094.96695334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13454164
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13528922
eigenvalues EBANDS = -7105.57812865
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.29131882 eV
energy without entropy = -942.42660804 energy(sigma->0) = -942.33641523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1232974E+02 (-0.1228335E+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 = 45984.92401591
-Hartree energ DENC = -76094.96695334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13454164
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13927786
eigenvalues EBANDS = -7117.91185286
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.62105440 eV
energy without entropy = -954.76033226 energy(sigma->0) = -954.66748035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4058475E+00 (-0.4053223E+00)
number of electron 560.0000213 magnetization
augmentation part 51.8853536 magnetization
Broyden mixing:
rms(total) = 0.81068E+01 rms(broyden)= 0.81012E+01
rms(prec ) = 0.84192E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -76094.96695334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13454164
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13725064
eigenvalues EBANDS = -7118.31567317
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.02690192 eV
energy without entropy = -955.16415256 energy(sigma->0) = -955.07265214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1077246E+03 (-0.4700399E+02)
number of electron 560.0000176 magnetization
augmentation part 42.2508708 magnetization
Broyden mixing:
rms(total) = 0.37519E+01 rms(broyden)= 0.37495E+01
rms(prec ) = 0.37858E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1310
1.1310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -77416.05058745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.86926480
PAW double counting = 45797.92275502 -45401.24482899
entropy T*S EENTRO = 0.09913202
eigenvalues EBANDS = -5749.53925419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.30233189 eV
energy without entropy = -847.40146391 energy(sigma->0) = -847.33537590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6174641E+00 (-0.1488935E+01)
number of electron 560.0000176 magnetization
augmentation part 41.5709346 magnetization
Broyden mixing:
rms(total) = 0.14794E+01 rms(broyden)= 0.14791E+01
rms(prec ) = 0.15083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2862
1.2232 1.3492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -77630.17217129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.94700330
PAW double counting = 65218.48773611 -64821.47713610
entropy T*S EENTRO = 0.08011177
eigenvalues EBANDS = -5546.19159848
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68486779 eV
energy without entropy = -846.76497956 energy(sigma->0) = -846.71157171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.3026347E+00 (-0.9022192E-01)
number of electron 560.0000173 magnetization
augmentation part 41.7503472 magnetization
Broyden mixing:
rms(total) = 0.59502E+00 rms(broyden)= 0.59483E+00
rms(prec ) = 0.61427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4799
1.0731 1.0731 2.2934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -77742.01473136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.05821183
PAW double counting = 75698.93347438 -75301.93455714
entropy T*S EENTRO = 0.07997829
eigenvalues EBANDS = -5438.14579600
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38223311 eV
energy without entropy = -846.46221140 energy(sigma->0) = -846.40889254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.9205696E-01 (-0.7856778E-01)
number of electron 560.0000177 magnetization
augmentation part 41.7335845 magnetization
Broyden mixing:
rms(total) = 0.15772E+00 rms(broyden)= 0.15736E+00
rms(prec ) = 0.17349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3763
2.5243 1.1318 1.1318 0.7173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -77846.43246144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.85074695
PAW double counting = 82214.47546165 -81817.91667282
entropy T*S EENTRO = 0.06776709
eigenvalues EBANDS = -5337.97620448
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29017615 eV
energy without entropy = -846.35794324 energy(sigma->0) = -846.31276518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.8798632E-02 (-0.1593448E-01)
number of electron 560.0000175 magnetization
augmentation part 41.6902748 magnetization
Broyden mixing:
rms(total) = 0.14032E+00 rms(broyden)= 0.13956E+00
rms(prec ) = 0.16025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2038
2.5161 1.1635 1.1635 0.7918 0.3841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -77883.96232750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17131349
PAW double counting = 83057.61766004 -82661.15945771
entropy T*S EENTRO = 0.09888888
eigenvalues EBANDS = -5301.68864161
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28137752 eV
energy without entropy = -846.38026640 energy(sigma->0) = -846.31434048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.2590939E-01 (-0.6732178E-02)
number of electron 560.0000175 magnetization
augmentation part 41.6809418 magnetization
Broyden mixing:
rms(total) = 0.89943E-01 rms(broyden)= 0.89345E-01
rms(prec ) = 0.98995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1714
2.5689 1.4048 1.0745 0.8360 0.8360 0.3079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -77891.32216728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28005298
PAW double counting = 82845.75600003 -82449.28125765
entropy T*S EENTRO = 0.09611182
eigenvalues EBANDS = -5294.42539491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25546813 eV
energy without entropy = -846.35157994 energy(sigma->0) = -846.28750540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) :-0.1048918E-02 (-0.4790477E-02)
number of electron 560.0000173 magnetization
augmentation part 41.6741667 magnetization
Broyden mixing:
rms(total) = 0.88194E-01 rms(broyden)= 0.87742E-01
rms(prec ) = 0.10118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1103
2.5628 1.7036 0.9842 0.9049 0.6718 0.6718 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -77907.57066658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50953270
PAW double counting = 82603.86270245 -82207.34523547
entropy T*S EENTRO = 0.10691628
eigenvalues EBANDS = -5278.46095333
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25651704 eV
energy without entropy = -846.36343332 energy(sigma->0) = -846.29215580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3804
total energy-change (2. order) : 0.4455340E-02 (-0.1072803E-01)
number of electron 560.0000175 magnetization
augmentation part 41.6723686 magnetization
Broyden mixing:
rms(total) = 0.94910E-01 rms(broyden)= 0.93856E-01
rms(prec ) = 0.11003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1121
2.5917 1.9963 1.0199 1.0199 0.9836 0.5512 0.5030 0.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -77915.29805846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59103614
PAW double counting = 82361.68828596 -81965.13880972
entropy T*S EENTRO = 0.10248193
eigenvalues EBANDS = -5270.83818445
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25206170 eV
energy without entropy = -846.35454364 energy(sigma->0) = -846.28622235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) : 0.4517670E-02 (-0.1034712E-02)
number of electron 560.0000173 magnetization
augmentation part 41.6744885 magnetization
Broyden mixing:
rms(total) = 0.63209E-01 rms(broyden)= 0.62151E-01
rms(prec ) = 0.73711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0924
2.5675 2.3733 1.0280 1.0280 0.9287 0.9287 0.3777 0.3777 0.2217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -77927.25256802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64040992
PAW double counting = 82186.20507441 -81789.61340890
entropy T*S EENTRO = 0.11261816
eigenvalues EBANDS = -5258.98085650
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24754403 eV
energy without entropy = -846.36016220 energy(sigma->0) = -846.28508342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.1075681E-02 (-0.4171895E-02)
number of electron 560.0000175 magnetization
augmentation part 41.6765373 magnetization
Broyden mixing:
rms(total) = 0.55865E-01 rms(broyden)= 0.55173E-01
rms(prec ) = 0.66819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
2.6251 2.6251 1.1326 1.1326 0.9517 0.9517 0.8056 0.3711 0.3711 0.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -77935.30973518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68173236
PAW double counting = 82056.93962696 -81660.32413157
entropy T*S EENTRO = 0.10969387
eigenvalues EBANDS = -5250.98484168
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24646835 eV
energy without entropy = -846.35616222 energy(sigma->0) = -846.28303298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1338752E-02 (-0.6149485E-03)
number of electron 560.0000174 magnetization
augmentation part 41.6769659 magnetization
Broyden mixing:
rms(total) = 0.13250E-01 rms(broyden)= 0.12584E-01
rms(prec ) = 0.18616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1361
2.8645 2.5787 1.3916 0.9803 0.9803 1.1198 0.9440 0.6624 0.3817 0.3817
0.2124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -77948.04606566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73177604
PAW double counting = 81999.59376390 -81602.95700590
entropy T*S EENTRO = 0.11565688
eigenvalues EBANDS = -5238.32444176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24512960 eV
energy without entropy = -846.36078648 energy(sigma->0) = -846.28368190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2925210E-02 (-0.4124195E-03)
number of electron 560.0000173 magnetization
augmentation part 41.6777255 magnetization
Broyden mixing:
rms(total) = 0.19244E-01 rms(broyden)= 0.19094E-01
rms(prec ) = 0.23097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1390
2.9658 2.5767 1.6672 1.0830 1.0392 1.0392 0.9126 0.9126 0.4989 0.3805
0.3805 0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -77957.53017862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76096206
PAW double counting = 82006.30929925 -81609.66572471
entropy T*S EENTRO = 0.11901116
eigenvalues EBANDS = -5228.88261085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24805481 eV
energy without entropy = -846.36706598 energy(sigma->0) = -846.28772520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) :-0.2459609E-02 (-0.2674949E-03)
number of electron 560.0000174 magnetization
augmentation part 41.6766655 magnetization
Broyden mixing:
rms(total) = 0.24146E-01 rms(broyden)= 0.23893E-01
rms(prec ) = 0.28178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1604
3.4220 2.5466 2.0689 1.1002 1.1002 1.0018 0.9584 0.7153 0.7153 0.5036
0.3706 0.3706 0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -77963.01006106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78775315
PAW double counting = 82037.94854024 -81641.30844154
entropy T*S EENTRO = 0.11783355
eigenvalues EBANDS = -5223.42732565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25051442 eV
energy without entropy = -846.36834797 energy(sigma->0) = -846.28979227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.1999605E-02 (-0.8421872E-04)
number of electron 560.0000173 magnetization
augmentation part 41.6760927 magnetization
Broyden mixing:
rms(total) = 0.65237E-02 rms(broyden)= 0.62159E-02
rms(prec ) = 0.81936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2230
4.0092 2.5919 2.2945 1.1482 1.1374 1.1374 0.9653 0.9653 0.7501 0.7501
0.4262 0.3668 0.3668 0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -77969.43337060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80688287
PAW double counting = 82051.96973790 -81655.32743040
entropy T*S EENTRO = 0.12062171
eigenvalues EBANDS = -5217.03014240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25251402 eV
energy without entropy = -846.37313574 energy(sigma->0) = -846.29272126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2327843E-02 (-0.5546769E-04)
number of electron 560.0000174 magnetization
augmentation part 41.6756994 magnetization
Broyden mixing:
rms(total) = 0.59978E-02 rms(broyden)= 0.59730E-02
rms(prec ) = 0.73843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
4.8336 2.6174 2.4453 1.2138 1.2138 1.0860 1.0126 1.0126 0.8272 0.8272
0.6946 0.2125 0.4246 0.3653 0.3653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -77973.35802902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81703539
PAW double counting = 82064.07505446 -81667.43309204
entropy T*S EENTRO = 0.12054784
eigenvalues EBANDS = -5213.11754539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25484187 eV
energy without entropy = -846.37538971 energy(sigma->0) = -846.29502448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1511001E-02 (-0.1946670E-04)
number of electron 560.0000173 magnetization
augmentation part 41.6755614 magnetization
Broyden mixing:
rms(total) = 0.31964E-02 rms(broyden)= 0.31277E-02
rms(prec ) = 0.39771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3212
5.3185 2.6643 2.4722 1.8150 0.9700 0.9700 1.1072 1.1072 0.9752 0.9752
0.6961 0.6961 0.2125 0.4287 0.3656 0.3656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -77976.08014755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81923270
PAW double counting = 82072.53128848 -81675.88933014
entropy T*S EENTRO = 0.12116347
eigenvalues EBANDS = -5210.39974673
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25635287 eV
energy without entropy = -846.37751634 energy(sigma->0) = -846.29674069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) :-0.8306465E-03 (-0.6099325E-05)
number of electron 560.0000174 magnetization
augmentation part 41.6756904 magnetization
Broyden mixing:
rms(total) = 0.16030E-02 rms(broyden)= 0.15996E-02
rms(prec ) = 0.20781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3733
5.9033 2.7894 2.4950 1.7548 1.7548 1.0079 1.0079 1.0658 1.0658 0.9363
0.7930 0.7930 0.6079 0.2125 0.4282 0.3654 0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -77977.03490581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81710281
PAW double counting = 82072.94486248 -81676.30327065
entropy T*S EENTRO = 0.12099312
eigenvalues EBANDS = -5209.44315236
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25718351 eV
energy without entropy = -846.37817664 energy(sigma->0) = -846.29751456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.5485103E-03 (-0.4731542E-05)
number of electron 560.0000174 magnetization
augmentation part 41.6758886 magnetization
Broyden mixing:
rms(total) = 0.21022E-02 rms(broyden)= 0.20893E-02
rms(prec ) = 0.24482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4087
6.4600 2.8272 2.4158 2.0121 2.0121 0.9931 0.9931 1.0830 1.0830 0.9261
0.9261 0.8529 0.7635 0.6365 0.2125 0.4285 0.3655 0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -77977.83894737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81669429
PAW double counting = 82073.27635401 -81676.63509554
entropy T*S EENTRO = 0.12097244
eigenvalues EBANDS = -5208.63889676
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25773202 eV
energy without entropy = -846.37870447 energy(sigma->0) = -846.29805617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2047588E-03 (-0.1739082E-05)
number of electron 560.0000173 magnetization
augmentation part 41.6756954 magnetization
Broyden mixing:
rms(total) = 0.11869E-02 rms(broyden)= 0.11615E-02
rms(prec ) = 0.13927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4419
6.9640 3.1341 2.5316 1.9622 1.9622 1.3681 1.0502 1.0502 0.9947 0.9348
0.9348 0.8657 0.8657 0.7547 0.6513 0.2125 0.4284 0.3655 0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -77978.21364719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81837166
PAW double counting = 82072.38547116 -81675.74474637
entropy T*S EENTRO = 0.12118946
eigenvalues EBANDS = -5208.26576240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25793678 eV
energy without entropy = -846.37912624 energy(sigma->0) = -846.29833327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1345295E-03 (-0.7205910E-06)
number of electron 560.0000173 magnetization
augmentation part 41.6756356 magnetization
Broyden mixing:
rms(total) = 0.93852E-03 rms(broyden)= 0.93777E-03
rms(prec ) = 0.10898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5107
7.4500 3.3564 2.6237 2.4437 2.4437 1.0212 1.0212 1.1220 1.1220 1.0393
1.0393 0.9634 0.9634 0.7936 0.7936 0.6456 0.2125 0.4284 0.3655 0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -77978.37102173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81887382
PAW double counting = 82072.94639504 -81676.30595089
entropy T*S EENTRO = 0.12110698
eigenvalues EBANDS = -5208.10866143
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25807131 eV
energy without entropy = -846.37917829 energy(sigma->0) = -846.29844031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.6597104E-04 (-0.6434447E-06)
number of electron 560.0000173 magnetization
augmentation part 41.6756017 magnetization
Broyden mixing:
rms(total) = 0.43006E-03 rms(broyden)= 0.42741E-03
rms(prec ) = 0.50683E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5135
7.6053 3.8631 2.6148 2.3756 2.3756 1.2212 1.1946 1.1946 1.0664 1.0664
1.0195 0.8879 0.8879 0.8578 0.7652 0.7652 0.6511 0.2125 0.4284 0.3655
0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -77978.48999630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81955959
PAW double counting = 82072.01869743 -81675.37793977
entropy T*S EENTRO = 0.12106797
eigenvalues EBANDS = -5207.99071310
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25813728 eV
energy without entropy = -846.37920525 energy(sigma->0) = -846.29849327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1450312E-04 (-0.3122276E-06)
number of electron 560.0000173 magnetization
augmentation part 41.6756576 magnetization
Broyden mixing:
rms(total) = 0.19571E-03 rms(broyden)= 0.19033E-03
rms(prec ) = 0.21678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4905
7.6409 3.9176 2.6058 2.4851 2.4851 1.2355 1.2355 1.0763 1.0763 1.1629
1.1128 0.8532 0.8532 0.9112 0.7297 0.7297 0.6537 0.6537 0.2125 0.3655
0.3655 0.4284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -77978.46643171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81889740
PAW double counting = 82071.61575679 -81674.97478638
entropy T*S EENTRO = 0.12102712
eigenvalues EBANDS = -5208.01380191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25815179 eV
energy without entropy = -846.37917891 energy(sigma->0) = -846.29849416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.3537170E-05 (-0.1587645E-06)
number of electron 560.0000173 magnetization
augmentation part 41.6756576 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45984.92401591
-Hartree energ DENC = -77978.46890375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81893087
PAW double counting = 82071.59307783 -81674.95204849
entropy T*S EENTRO = 0.12101920
eigenvalues EBANDS = -5208.01141788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25815532 eV
energy without entropy = -846.37917453 energy(sigma->0) = -846.29849506
--------------------------------------------------------------------------------------------------------
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 -90.0903 2 -90.1083 3 -90.1927 4 -89.8858 5 -89.9210
6 -90.0855 7 -90.3203 8 -90.0161 9 -90.0508 10 -90.1068
11 -89.8860 12 -90.2657 13 -90.0840 14 -90.1912 15 -90.2416
16 -90.0615 17 -91.0788 18 -89.8887 19 -90.2121 20 -90.0465
21 -90.3202 22 -90.0183 23 -89.9707 24 -90.5648 25 -89.8902
26 -90.3808 27 -90.0582 28 -91.1519 29 -90.7437 30 -90.5507
31 -90.4363 32 -75.4381 33 -76.1201 34 -75.9755 35 -76.0099
36 -76.4279 37 -75.9058 38 -75.9648 39 -75.8206 40 -75.9615
41 -76.1542 42 -75.9804 43 -75.6202 44 -75.9711 45 -76.2471
46 -75.9343 47 -76.6204 48 -75.4192 49 -75.8820 50 -75.9272
51 -76.1316 52 -76.4142 53 -76.0494 54 -75.9889 55 -76.1778
56 -75.9675 57 -76.1803 58 -75.9770 59 -76.2470 60 -75.9144
61 -75.8664 62 -76.5103 63 -75.4262 64 -76.3084 65 -75.9300
66 -76.7820 67 -76.4578 68 -76.2257 69 -75.9155 70 -76.4829
71 -75.9758 72 -76.2188 73 -75.9698 74 -76.3782 75 -76.0257
76 -76.5946 77 -76.0748 78 -76.2510 79 -75.4217 80 -75.8929
81 -75.9028 82 -76.4116 83 -76.4620 84 -76.0159 85 -75.9559
86 -76.7789 87 -75.9858 88 -76.3689 89 -75.9818 90 -76.3182
91 -75.9343 92 -75.8916 93 -75.9595 94 -76.6864 95 -76.2467
96 -76.3931 97 -76.1816 98 -76.3451 99 -76.0170 100 -75.5912
101 -76.0504 102 -38.9160 103 -40.6541 104 -38.9283 105 -40.6345
106 -38.8974 107 -40.6773 108 -38.9130 109 -40.6838 110 -40.3324
111 -40.2515 112 -40.4836 113 -40.2031 114 -40.1106 115 -39.8788
116 -40.2730 117 -40.2533
E-fermi : -2.2726 XC(G=0): -6.1295 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2693 2.00000
2 -21.7767 2.00000
3 -21.6841 2.00000
4 -21.6610 2.00000
5 -21.5241 2.00000
6 -21.4899 2.00000
7 -21.3928 2.00000
8 -21.3522 2.00000
9 -21.3132 2.00000
10 -21.2857 2.00000
11 -21.2693 2.00000
12 -21.2509 2.00000
13 -21.2340 2.00000
14 -21.1692 2.00000
15 -21.0683 2.00000
16 -20.9880 2.00000
17 -20.9797 2.00000
18 -20.9448 2.00000
19 -20.9283 2.00000
20 -20.8169 2.00000
21 -20.7558 2.00000
22 -20.7428 2.00000
23 -20.7319 2.00000
24 -20.7128 2.00000
25 -20.6547 2.00000
26 -20.5767 2.00000
27 -20.5292 2.00000
28 -20.4557 2.00000
29 -20.3998 2.00000
30 -20.3621 2.00000
31 -20.3192 2.00000
32 -20.2741 2.00000
33 -20.2576 2.00000
34 -20.2422 2.00000
35 -20.2214 2.00000
36 -20.1665 2.00000
37 -20.1523 2.00000
38 -20.1232 2.00000
39 -20.0837 2.00000
40 -20.0669 2.00000
41 -20.0361 2.00000
42 -20.0245 2.00000
43 -19.9950 2.00000
44 -19.9632 2.00000
45 -19.9153 2.00000
46 -19.9008 2.00000
47 -19.8379 2.00000
48 -19.8348 2.00000
49 -19.7897 2.00000
50 -19.7563 2.00000
51 -19.7432 2.00000
52 -19.7186 2.00000
53 -19.6987 2.00000
54 -19.6853 2.00000
55 -19.6701 2.00000
56 -19.6630 2.00000
57 -19.6477 2.00000
58 -19.6417 2.00000
59 -19.6221 2.00000
60 -19.6084 2.00000
61 -19.6007 2.00000
62 -19.5927 2.00000
63 -19.5887 2.00000
64 -19.5686 2.00000
65 -19.5582 2.00000
66 -19.5344 2.00000
67 -19.5223 2.00000
68 -19.5083 2.00000
69 -19.5062 2.00000
70 -19.4019 2.00000
71 -11.5517 2.00000
72 -11.1423 2.00000
73 -11.0629 2.00000
74 -10.8801 2.00000
75 -10.7847 2.00000
76 -10.7457 2.00000
77 -10.7314 2.00000
78 -10.6835 2.00000
79 -10.6500 2.00000
80 -10.6026 2.00000
81 -10.3900 2.00000
82 -10.0760 2.00000
83 -9.9321 2.00000
84 -9.9150 2.00000
85 -9.8408 2.00000
86 -9.8194 2.00000
87 -9.7901 2.00000
88 -9.7390 2.00000
89 -9.6784 2.00000
90 -9.6475 2.00000
91 -9.5345 2.00000
92 -9.3693 2.00000
93 -9.1626 2.00000
94 -8.9412 2.00000
95 -8.9253 2.00000
96 -8.8645 2.00000
97 -8.7888 2.00000
98 -8.7604 2.00000
99 -8.6950 2.00000
100 -8.6607 2.00000
101 -8.5647 2.00000
102 -8.5230 2.00000
103 -8.4871 2.00000
104 -8.3795 2.00000
105 -8.3210 2.00000
106 -8.2882 2.00000
107 -8.2274 2.00000
108 -8.1665 2.00000
109 -8.0456 2.00000
110 -8.0000 2.00000
111 -7.9785 2.00000
112 -7.9556 2.00000
113 -7.9422 2.00000
114 -7.9077 2.00000
115 -7.8465 2.00000
116 -7.8358 2.00000
117 -7.8048 2.00000
118 -7.7832 2.00000
119 -7.7728 2.00000
120 -7.7305 2.00000
121 -7.7264 2.00000
122 -7.6855 2.00000
123 -7.6714 2.00000
124 -7.6387 2.00000
125 -7.6032 2.00000
126 -7.5564 2.00000
127 -7.5305 2.00000
128 -7.5161 2.00000
129 -7.4900 2.00000
130 -7.4474 2.00000
131 -7.4236 2.00000
132 -7.3900 2.00000
133 -7.3396 2.00000
134 -7.3209 2.00000
135 -7.3061 2.00000
136 -7.2808 2.00000
137 -7.2230 2.00000
138 -7.1589 2.00000
139 -7.1018 2.00000
140 -6.9982 2.00000
141 -6.8149 2.00000
142 -6.4407 2.00000
143 -6.1627 2.00000
144 -6.0153 2.00000
145 -5.8365 2.00000
146 -5.7000 2.00000
147 -5.6579 2.00000
148 -5.6220 2.00000
149 -5.5809 2.00000
150 -5.5131 2.00000
151 -5.4943 2.00000
152 -5.4380 2.00000
153 -5.4161 2.00000
154 -5.3916 2.00000
155 -5.3461 2.00000
156 -5.3342 2.00000
157 -5.3118 2.00000
158 -5.2965 2.00000
159 -5.2836 2.00000
160 -5.2641 2.00000
161 -5.2314 2.00000
162 -5.2231 2.00000
163 -5.1679 2.00000
164 -5.1570 2.00000
165 -5.1107 2.00000
166 -5.0980 2.00000
167 -5.0794 2.00000
168 -5.0471 2.00000
169 -5.0151 2.00000
170 -4.9458 2.00000
171 -4.9366 2.00000
172 -4.9180 2.00000
173 -4.8885 2.00000
174 -4.8697 2.00000
175 -4.8250 2.00000
176 -4.8181 2.00000
177 -4.8058 2.00000
178 -4.7583 2.00000
179 -4.7248 2.00000
180 -4.7051 2.00000
181 -4.6933 2.00000
182 -4.6636 2.00000
183 -4.6510 2.00000
184 -4.6251 2.00000
185 -4.5884 2.00000
186 -4.5633 2.00000
187 -4.5469 2.00000
188 -4.5369 2.00000
189 -4.5313 2.00000
190 -4.5086 2.00000
191 -4.4949 2.00000
192 -4.4718 2.00000
193 -4.4425 2.00000
194 -4.4185 2.00000
195 -4.3985 2.00000
196 -4.3842 2.00000
197 -4.3699 2.00000
198 -4.3645 2.00000
199 -4.3039 2.00000
200 -4.2936 2.00000
201 -4.2781 2.00000
202 -4.2530 2.00000
203 -4.2161 2.00000
204 -4.2006 2.00000
205 -4.1634 2.00000
206 -4.1468 2.00000
207 -4.1191 2.00000
208 -4.1103 2.00000
209 -4.0971 2.00000
210 -4.0844 2.00000
211 -4.0681 2.00000
212 -4.0605 2.00000
213 -4.0122 2.00000
214 -4.0021 2.00000
215 -3.9659 2.00000
216 -3.8989 2.00000
217 -3.8731 2.00000
218 -3.8598 2.00000
219 -3.8171 2.00000
220 -3.7980 2.00000
221 -3.7881 2.00000
222 -3.7670 2.00000
223 -3.7562 2.00000
224 -3.7286 2.00000
225 -3.7135 2.00000
226 -3.6873 2.00000
227 -3.6453 2.00000
228 -3.6310 2.00000
229 -3.6155 2.00000
230 -3.6031 2.00000
231 -3.5841 2.00000
232 -3.5698 2.00000
233 -3.5471 2.00000
234 -3.5245 2.00000
235 -3.5060 2.00000
236 -3.4817 2.00000
237 -3.4259 2.00000
238 -3.4030 2.00000
239 -3.3979 2.00000
240 -3.3898 2.00000
241 -3.3535 2.00000
242 -3.3336 2.00000
243 -3.3078 2.00000
244 -3.2948 2.00000
245 -3.2649 2.00000
246 -3.2551 2.00000
247 -3.2500 2.00000
248 -3.2193 2.00000
249 -3.1653 2.00000
250 -3.1552 2.00000
251 -3.1462 2.00000
252 -3.1270 2.00000
253 -3.1061 2.00000
254 -3.0837 2.00000
255 -3.0525 2.00000
256 -3.0276 2.00000
257 -2.9794 2.00001
258 -2.9695 2.00001
259 -2.9508 2.00002
260 -2.9420 2.00002
261 -2.9339 2.00003
262 -2.9203 2.00005
263 -2.8916 2.00011
264 -2.8775 2.00016
265 -2.8503 2.00034
266 -2.8458 2.00039
267 -2.8346 2.00052
268 -2.7766 2.00212
269 -2.7247 2.00631
270 -2.6889 2.01218
271 -2.6590 2.01980
272 -2.6535 2.02151
273 -2.5887 2.04794
274 -2.5265 2.07033
275 -2.5105 2.07051
276 -2.4792 2.05649
277 -2.4267 1.96425
278 -2.4203 1.94532
279 -2.3933 1.84329
280 -2.3630 1.68519
281 2.5781 -0.00000
282 3.1542 0.00000
283 3.6814 0.00000
284 4.0042 0.00000
285 4.4149 0.00000
286 4.4499 0.00000
287 4.4512 0.00000
288 4.5350 0.00000
289 4.6010 0.00000
290 4.8185 0.00000
291 4.8990 0.00000
292 5.0603 0.00000
293 5.1558 0.00000
294 5.3042 0.00000
295 5.3165 0.00000
296 5.3972 0.00000
297 5.4057 0.00000
298 5.4617 0.00000
299 5.4899 0.00000
300 5.5465 0.00000
301 5.6312 0.00000
302 5.7082 0.00000
303 5.7305 0.00000
304 5.8272 0.00000
305 5.8715 0.00000
306 5.9569 0.00000
307 5.9663 0.00000
308 6.0325 0.00000
309 6.1172 0.00000
310 6.1558 0.00000
311 6.2372 0.00000
312 6.2974 0.00000
313 6.3353 0.00000
314 6.3614 0.00000
315 6.3992 0.00000
316 6.4455 0.00000
317 6.4527 0.00000
318 6.4735 0.00000
319 6.5218 0.00000
320 6.5544 0.00000
321 6.5723 0.00000
322 6.6195 0.00000
323 6.6291 0.00000
324 6.6876 0.00000
325 6.7016 0.00000
326 6.7317 0.00000
327 6.7538 0.00000
328 6.8059 0.00000
329 6.8182 0.00000
330 6.8457 0.00000
331 6.8830 0.00000
332 6.9176 0.00000
333 6.9313 0.00000
334 6.9817 0.00000
335 7.0248 0.00000
336 7.0283 0.00000
337 7.0779 0.00000
338 7.0960 0.00000
339 7.1289 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2486 2.00000
2 -21.8413 2.00000
3 -21.6450 2.00000
4 -21.6087 2.00000
5 -21.5314 2.00000
6 -21.4502 2.00000
7 -21.4289 2.00000
8 -21.4189 2.00000
9 -21.3273 2.00000
10 -21.3138 2.00000
11 -21.2218 2.00000
12 -21.1977 2.00000
13 -21.1886 2.00000
14 -21.1511 2.00000
15 -21.1322 2.00000
16 -21.1046 2.00000
17 -21.0725 2.00000
18 -21.0405 2.00000
19 -20.8779 2.00000
20 -20.7897 2.00000
21 -20.7385 2.00000
22 -20.7124 2.00000
23 -20.7052 2.00000
24 -20.6568 2.00000
25 -20.5720 2.00000
26 -20.5331 2.00000
27 -20.4849 2.00000
28 -20.4674 2.00000
29 -20.4187 2.00000
30 -20.4035 2.00000
31 -20.3488 2.00000
32 -20.2964 2.00000
33 -20.2639 2.00000
34 -20.2181 2.00000
35 -20.1716 2.00000
36 -20.1432 2.00000
37 -20.1368 2.00000
38 -20.1216 2.00000
39 -20.0898 2.00000
40 -20.0697 2.00000
41 -20.0520 2.00000
42 -20.0091 2.00000
43 -19.9842 2.00000
44 -19.9253 2.00000
45 -19.8961 2.00000
46 -19.8874 2.00000
47 -19.8756 2.00000
48 -19.8386 2.00000
49 -19.7882 2.00000
50 -19.7612 2.00000
51 -19.7514 2.00000
52 -19.7167 2.00000
53 -19.7112 2.00000
54 -19.6912 2.00000
55 -19.6834 2.00000
56 -19.6662 2.00000
57 -19.6521 2.00000
58 -19.6474 2.00000
59 -19.6273 2.00000
60 -19.6247 2.00000
61 -19.6161 2.00000
62 -19.6011 2.00000
63 -19.5949 2.00000
64 -19.5856 2.00000
65 -19.5658 2.00000
66 -19.5424 2.00000
67 -19.5137 2.00000
68 -19.5098 2.00000
69 -19.5090 2.00000
70 -19.4017 2.00000
71 -11.3327 2.00000
72 -11.2334 2.00000
73 -11.0565 2.00000
74 -10.9509 2.00000
75 -10.9128 2.00000
76 -10.7905 2.00000
77 -10.5398 2.00000
78 -10.5105 2.00000
79 -10.4912 2.00000
80 -10.4706 2.00000
81 -10.4414 2.00000
82 -10.3524 2.00000
83 -10.3188 2.00000
84 -10.2293 2.00000
85 -10.0187 2.00000
86 -9.8450 2.00000
87 -9.7948 2.00000
88 -9.6974 2.00000
89 -9.4914 2.00000
90 -9.1816 2.00000
91 -9.1578 2.00000
92 -9.1238 2.00000
93 -9.1034 2.00000
94 -9.0821 2.00000
95 -8.9918 2.00000
96 -8.9621 2.00000
97 -8.9191 2.00000
98 -8.9029 2.00000
99 -8.8130 2.00000
100 -8.7073 2.00000
101 -8.6763 2.00000
102 -8.5494 2.00000
103 -8.4347 2.00000
104 -8.3893 2.00000
105 -8.3213 2.00000
106 -8.2556 2.00000
107 -8.2006 2.00000
108 -8.1130 2.00000
109 -8.0692 2.00000
110 -8.0231 2.00000
111 -7.9748 2.00000
112 -7.9684 2.00000
113 -7.9572 2.00000
114 -7.8532 2.00000
115 -7.8447 2.00000
116 -7.8166 2.00000
117 -7.7852 2.00000
118 -7.7774 2.00000
119 -7.7586 2.00000
120 -7.7537 2.00000
121 -7.7329 2.00000
122 -7.6685 2.00000
123 -7.6223 2.00000
124 -7.5978 2.00000
125 -7.5697 2.00000
126 -7.5508 2.00000
127 -7.5493 2.00000
128 -7.5133 2.00000
129 -7.4849 2.00000
130 -7.4558 2.00000
131 -7.4358 2.00000
132 -7.3905 2.00000
133 -7.3830 2.00000
134 -7.3366 2.00000
135 -7.3121 2.00000
136 -7.2987 2.00000
137 -7.2678 2.00000
138 -7.2193 2.00000
139 -7.0907 2.00000
140 -6.9626 2.00000
141 -6.8045 2.00000
142 -6.4893 2.00000
143 -6.1452 2.00000
144 -5.9597 2.00000
145 -5.8774 2.00000
146 -5.6721 2.00000
147 -5.6578 2.00000
148 -5.6496 2.00000
149 -5.6258 2.00000
150 -5.5302 2.00000
151 -5.4951 2.00000
152 -5.4360 2.00000
153 -5.4266 2.00000
154 -5.3983 2.00000
155 -5.3665 2.00000
156 -5.3391 2.00000
157 -5.2782 2.00000
158 -5.2417 2.00000
159 -5.2255 2.00000
160 -5.2022 2.00000
161 -5.1724 2.00000
162 -5.1587 2.00000
163 -5.1364 2.00000
164 -5.1224 2.00000
165 -5.0806 2.00000
166 -5.0778 2.00000
167 -5.0742 2.00000
168 -5.0354 2.00000
169 -5.0117 2.00000
170 -4.9905 2.00000
171 -4.9462 2.00000
172 -4.9328 2.00000
173 -4.9297 2.00000
174 -4.9018 2.00000
175 -4.8908 2.00000
176 -4.8778 2.00000
177 -4.8516 2.00000
178 -4.8256 2.00000
179 -4.7845 2.00000
180 -4.7350 2.00000
181 -4.6954 2.00000
182 -4.6682 2.00000
183 -4.6477 2.00000
184 -4.6156 2.00000
185 -4.5951 2.00000
186 -4.5692 2.00000
187 -4.5584 2.00000
188 -4.5438 2.00000
189 -4.5049 2.00000
190 -4.4865 2.00000
191 -4.4749 2.00000
192 -4.4483 2.00000
193 -4.4327 2.00000
194 -4.4162 2.00000
195 -4.3932 2.00000
196 -4.3581 2.00000
197 -4.3469 2.00000
198 -4.3045 2.00000
199 -4.2933 2.00000
200 -4.2716 2.00000
201 -4.2698 2.00000
202 -4.2353 2.00000
203 -4.2055 2.00000
204 -4.1878 2.00000
205 -4.1499 2.00000
206 -4.1426 2.00000
207 -4.1219 2.00000
208 -4.1073 2.00000
209 -4.0693 2.00000
210 -4.0684 2.00000
211 -4.0176 2.00000
212 -4.0075 2.00000
213 -4.0048 2.00000
214 -3.9785 2.00000
215 -3.9513 2.00000
216 -3.9412 2.00000
217 -3.9184 2.00000
218 -3.8754 2.00000
219 -3.8281 2.00000
220 -3.8192 2.00000
221 -3.7884 2.00000
222 -3.7803 2.00000
223 -3.7574 2.00000
224 -3.7465 2.00000
225 -3.7261 2.00000
226 -3.7048 2.00000
227 -3.6909 2.00000
228 -3.6843 2.00000
229 -3.6577 2.00000
230 -3.6249 2.00000
231 -3.6038 2.00000
232 -3.5728 2.00000
233 -3.5457 2.00000
234 -3.5338 2.00000
235 -3.5113 2.00000
236 -3.4981 2.00000
237 -3.4624 2.00000
238 -3.4421 2.00000
239 -3.4254 2.00000
240 -3.3896 2.00000
241 -3.3592 2.00000
242 -3.3163 2.00000
243 -3.2747 2.00000
244 -3.2501 2.00000
245 -3.2482 2.00000
246 -3.2420 2.00000
247 -3.2089 2.00000
248 -3.2015 2.00000
249 -3.1955 2.00000
250 -3.1769 2.00000
251 -3.1477 2.00000
252 -3.1057 2.00000
253 -3.0780 2.00000
254 -3.0446 2.00000
255 -3.0316 2.00000
256 -3.0205 2.00000
257 -3.0004 2.00000
258 -2.9677 2.00001
259 -2.9564 2.00001
260 -2.9518 2.00002
261 -2.9312 2.00003
262 -2.9051 2.00007
263 -2.9022 2.00008
264 -2.8585 2.00028
265 -2.8376 2.00048
266 -2.8256 2.00065
267 -2.8002 2.00122
268 -2.7650 2.00274
269 -2.7162 2.00743
270 -2.7114 2.00813
271 -2.7030 2.00948
272 -2.6494 2.02284
273 -2.5747 2.05435
274 -2.5573 2.06176
275 -2.5122 2.07069
276 -2.4785 2.05590
277 -2.4548 2.02658
278 -2.4177 1.93688
279 -2.4125 1.91954
280 -2.3983 1.86486
281 2.8472 -0.00000
282 3.5596 0.00000
283 3.6644 0.00000
284 3.7206 0.00000
285 4.0811 0.00000
286 4.2026 0.00000
287 4.4508 0.00000
288 4.7030 0.00000
289 4.7279 0.00000
290 4.7673 0.00000
291 4.7881 0.00000
292 4.8602 0.00000
293 4.9946 0.00000
294 5.1186 0.00000
295 5.1900 0.00000
296 5.3131 0.00000
297 5.3874 0.00000
298 5.5491 0.00000
299 5.6545 0.00000
300 5.6829 0.00000
301 5.7607 0.00000
302 5.8053 0.00000
303 5.8234 0.00000
304 5.8563 0.00000
305 5.8836 0.00000
306 5.9554 0.00000
307 6.0435 0.00000
308 6.0953 0.00000
309 6.1235 0.00000
310 6.1878 0.00000
311 6.2170 0.00000
312 6.2316 0.00000
313 6.2561 0.00000
314 6.2942 0.00000
315 6.3231 0.00000
316 6.4170 0.00000
317 6.4912 0.00000
318 6.5260 0.00000
319 6.5559 0.00000
320 6.5965 0.00000
321 6.6327 0.00000
322 6.6477 0.00000
323 6.6976 0.00000
324 6.7155 0.00000
325 6.7395 0.00000
326 6.7506 0.00000
327 6.8195 0.00000
328 6.8503 0.00000
329 6.8744 0.00000
330 6.8896 0.00000
331 6.9067 0.00000
332 6.9454 0.00000
333 6.9653 0.00000
334 6.9711 0.00000
335 7.0225 0.00000
336 7.0318 0.00000
337 7.0550 0.00000
338 7.0699 0.00000
339 7.0994 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.2575 2.00000
2 -21.7637 2.00000
3 -21.7115 2.00000
4 -21.5887 2.00000
5 -21.5632 2.00000
6 -21.4762 2.00000
7 -21.4384 2.00000
8 -21.4260 2.00000
9 -21.2928 2.00000
10 -21.2367 2.00000
11 -21.2209 2.00000
12 -21.1943 2.00000
13 -21.1829 2.00000
14 -21.1784 2.00000
15 -21.1590 2.00000
16 -21.1084 2.00000
17 -21.0855 2.00000
18 -21.0089 2.00000
19 -20.8721 2.00000
20 -20.8464 2.00000
21 -20.7755 2.00000
22 -20.7704 2.00000
23 -20.6780 2.00000
24 -20.5965 2.00000
25 -20.5714 2.00000
26 -20.5179 2.00000
27 -20.4964 2.00000
28 -20.4659 2.00000
29 -20.4076 2.00000
30 -20.3788 2.00000
31 -20.3679 2.00000
32 -20.3228 2.00000
33 -20.2366 2.00000
34 -20.2228 2.00000
35 -20.1752 2.00000
36 -20.1630 2.00000
37 -20.1606 2.00000
38 -20.1308 2.00000
39 -20.0805 2.00000
40 -20.0504 2.00000
41 -20.0234 2.00000
42 -19.9919 2.00000
43 -19.9736 2.00000
44 -19.9317 2.00000
45 -19.8936 2.00000
46 -19.8710 2.00000
47 -19.8428 2.00000
48 -19.8250 2.00000
49 -19.7798 2.00000
50 -19.7611 2.00000
51 -19.7543 2.00000
52 -19.7370 2.00000
53 -19.7319 2.00000
54 -19.7018 2.00000
55 -19.6921 2.00000
56 -19.6724 2.00000
57 -19.6475 2.00000
58 -19.6399 2.00000
59 -19.6312 2.00000
60 -19.6208 2.00000
61 -19.5976 2.00000
62 -19.5861 2.00000
63 -19.5830 2.00000
64 -19.5725 2.00000
65 -19.5714 2.00000
66 -19.5602 2.00000
67 -19.5567 2.00000
68 -19.5443 2.00000
69 -19.5066 2.00000
70 -19.3920 2.00000
71 -11.3671 2.00000
72 -11.2822 2.00000
73 -11.0639 2.00000
74 -10.9465 2.00000
75 -10.7845 2.00000
76 -10.7638 2.00000
77 -10.6346 2.00000
78 -10.5649 2.00000
79 -10.4674 2.00000
80 -10.4021 2.00000
81 -10.3670 2.00000
82 -10.3485 2.00000
83 -10.3389 2.00000
84 -10.3065 2.00000
85 -9.8908 2.00000
86 -9.8778 2.00000
87 -9.8600 2.00000
88 -9.7293 2.00000
89 -9.4324 2.00000
90 -9.2335 2.00000
91 -9.1563 2.00000
92 -9.1288 2.00000
93 -9.0963 2.00000
94 -9.0415 2.00000
95 -8.9861 2.00000
96 -8.9624 2.00000
97 -8.9511 2.00000
98 -8.8752 2.00000
99 -8.7544 2.00000
100 -8.6677 2.00000
101 -8.5032 2.00000
102 -8.4569 2.00000
103 -8.3957 2.00000
104 -8.3774 2.00000
105 -8.3579 2.00000
106 -8.3153 2.00000
107 -8.2750 2.00000
108 -8.2634 2.00000
109 -8.2311 2.00000
110 -8.1393 2.00000
111 -8.0346 2.00000
112 -7.9743 2.00000
113 -7.9381 2.00000
114 -7.8768 2.00000
115 -7.8705 2.00000
116 -7.8193 2.00000
117 -7.7771 2.00000
118 -7.7668 2.00000
119 -7.7197 2.00000
120 -7.7007 2.00000
121 -7.6788 2.00000
122 -7.6534 2.00000
123 -7.6343 2.00000
124 -7.6174 2.00000
125 -7.5943 2.00000
126 -7.5536 2.00000
127 -7.5445 2.00000
128 -7.5206 2.00000
129 -7.5042 2.00000
130 -7.4693 2.00000
131 -7.4340 2.00000
132 -7.4125 2.00000
133 -7.3838 2.00000
134 -7.3694 2.00000
135 -7.2954 2.00000
136 -7.2632 2.00000
137 -7.2405 2.00000
138 -7.2297 2.00000
139 -7.0730 2.00000
140 -6.9857 2.00000
141 -6.8200 2.00000
142 -6.4361 2.00000
143 -6.1268 2.00000
144 -6.0148 2.00000
145 -5.8471 2.00000
146 -5.7133 2.00000
147 -5.5646 2.00000
148 -5.5044 2.00000
149 -5.4944 2.00000
150 -5.4732 2.00000
151 -5.4582 2.00000
152 -5.4324 2.00000
153 -5.4262 2.00000
154 -5.4133 2.00000
155 -5.3902 2.00000
156 -5.3680 2.00000
157 -5.3267 2.00000
158 -5.3146 2.00000
159 -5.2834 2.00000
160 -5.2596 2.00000
161 -5.2526 2.00000
162 -5.2052 2.00000
163 -5.1519 2.00000
164 -5.1281 2.00000
165 -5.0871 2.00000
166 -5.0451 2.00000
167 -5.0102 2.00000
168 -4.9984 2.00000
169 -4.9891 2.00000
170 -4.9611 2.00000
171 -4.9406 2.00000
172 -4.9152 2.00000
173 -4.9012 2.00000
174 -4.8833 2.00000
175 -4.8722 2.00000
176 -4.8136 2.00000
177 -4.7925 2.00000
178 -4.7681 2.00000
179 -4.7556 2.00000
180 -4.7290 2.00000
181 -4.6880 2.00000
182 -4.6800 2.00000
183 -4.6642 2.00000
184 -4.6512 2.00000
185 -4.6254 2.00000
186 -4.6206 2.00000
187 -4.5848 2.00000
188 -4.5776 2.00000
189 -4.5620 2.00000
190 -4.5357 2.00000
191 -4.5072 2.00000
192 -4.4880 2.00000
193 -4.4416 2.00000
194 -4.4311 2.00000
195 -4.4160 2.00000
196 -4.3751 2.00000
197 -4.3429 2.00000
198 -4.3285 2.00000
199 -4.3158 2.00000
200 -4.2917 2.00000
201 -4.2453 2.00000
202 -4.2132 2.00000
203 -4.1981 2.00000
204 -4.1597 2.00000
205 -4.1383 2.00000
206 -4.1253 2.00000
207 -4.0974 2.00000
208 -4.0686 2.00000
209 -4.0622 2.00000
210 -4.0455 2.00000
211 -4.0112 2.00000
212 -3.9977 2.00000
213 -3.9896 2.00000
214 -3.9555 2.00000
215 -3.9327 2.00000
216 -3.9244 2.00000
217 -3.8876 2.00000
218 -3.8776 2.00000
219 -3.8576 2.00000
220 -3.8363 2.00000
221 -3.8309 2.00000
222 -3.8079 2.00000
223 -3.7828 2.00000
224 -3.7772 2.00000
225 -3.7448 2.00000
226 -3.7372 2.00000
227 -3.6774 2.00000
228 -3.6522 2.00000
229 -3.6365 2.00000
230 -3.6250 2.00000
231 -3.5896 2.00000
232 -3.5731 2.00000
233 -3.5515 2.00000
234 -3.5470 2.00000
235 -3.5154 2.00000
236 -3.4474 2.00000
237 -3.4390 2.00000
238 -3.4250 2.00000
239 -3.4017 2.00000
240 -3.3634 2.00000
241 -3.3432 2.00000
242 -3.3169 2.00000
243 -3.2998 2.00000
244 -3.2768 2.00000
245 -3.2497 2.00000
246 -3.2234 2.00000
247 -3.2001 2.00000
248 -3.1780 2.00000
249 -3.1737 2.00000
250 -3.1542 2.00000
251 -3.1466 2.00000
252 -3.1203 2.00000
253 -3.1095 2.00000
254 -3.0806 2.00000
255 -3.0557 2.00000
256 -3.0508 2.00000
257 -3.0220 2.00000
258 -3.0008 2.00000
259 -2.9729 2.00001
260 -2.9506 2.00002
261 -2.9417 2.00002
262 -2.8937 2.00010
263 -2.8726 2.00019
264 -2.8573 2.00028
265 -2.8488 2.00036
266 -2.8345 2.00052
267 -2.7923 2.00147
268 -2.7589 2.00312
269 -2.7448 2.00421
270 -2.7280 2.00591
271 -2.7169 2.00733
272 -2.6264 2.03131
273 -2.5725 2.05536
274 -2.5633 2.05933
275 -2.5260 2.07040
276 -2.4878 2.06264
277 -2.4370 1.99087
278 -2.4201 1.94472
279 -2.3971 1.85978
280 -2.3907 1.83141
281 3.0558 0.00000
282 3.3131 0.00000
283 3.6337 0.00000
284 3.6466 0.00000
285 4.0971 0.00000
286 4.2115 0.00000
287 4.4269 0.00000
288 4.5760 0.00000
289 4.7295 0.00000
290 4.7655 0.00000
291 4.8192 0.00000
292 4.9757 0.00000
293 5.0651 0.00000
294 5.1202 0.00000
295 5.2305 0.00000
296 5.3109 0.00000
297 5.4758 0.00000
298 5.5512 0.00000
299 5.6201 0.00000
300 5.6369 0.00000
301 5.7292 0.00000
302 5.7497 0.00000
303 5.7851 0.00000
304 5.8951 0.00000
305 5.9348 0.00000
306 5.9670 0.00000
307 6.0007 0.00000
308 6.0453 0.00000
309 6.1179 0.00000
310 6.1628 0.00000
311 6.1723 0.00000
312 6.2592 0.00000
313 6.3064 0.00000
314 6.4002 0.00000
315 6.4419 0.00000
316 6.4588 0.00000
317 6.4682 0.00000
318 6.5157 0.00000
319 6.5265 0.00000
320 6.5353 0.00000
321 6.5747 0.00000
322 6.6419 0.00000
323 6.6779 0.00000
324 6.6979 0.00000
325 6.7181 0.00000
326 6.7361 0.00000
327 6.7965 0.00000
328 6.8428 0.00000
329 6.8646 0.00000
330 6.8920 0.00000
331 6.9029 0.00000
332 6.9614 0.00000
333 6.9706 0.00000
334 6.9980 0.00000
335 7.0379 0.00000
336 7.0555 0.00000
337 7.0929 0.00000
338 7.1288 0.00000
339 7.1561 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.2388 2.00000
2 -21.7897 2.00000
3 -21.7060 2.00000
4 -21.5844 2.00000
5 -21.5206 2.00000
6 -21.4826 2.00000
7 -21.3967 2.00000
8 -21.3901 2.00000
9 -21.3572 2.00000
10 -21.3483 2.00000
11 -21.3058 2.00000
12 -21.2707 2.00000
13 -21.1814 2.00000
14 -21.1607 2.00000
15 -21.0986 2.00000
16 -21.0579 2.00000
17 -21.0412 2.00000
18 -20.9564 2.00000
19 -20.9196 2.00000
20 -20.8214 2.00000
21 -20.8058 2.00000
22 -20.7864 2.00000
23 -20.6736 2.00000
24 -20.6025 2.00000
25 -20.5764 2.00000
26 -20.5629 2.00000
27 -20.5168 2.00000
28 -20.4418 2.00000
29 -20.3825 2.00000
30 -20.3425 2.00000
31 -20.3162 2.00000
32 -20.2860 2.00000
33 -20.2373 2.00000
34 -20.2259 2.00000
35 -20.1944 2.00000
36 -20.1390 2.00000
37 -20.1213 2.00000
38 -20.0628 2.00000
39 -20.0431 2.00000
40 -20.0115 2.00000
41 -19.9910 2.00000
42 -19.9804 2.00000
43 -19.9759 2.00000
44 -19.9750 2.00000
45 -19.9328 2.00000
46 -19.9118 2.00000
47 -19.8832 2.00000
48 -19.8137 2.00000
49 -19.7992 2.00000
50 -19.7902 2.00000
51 -19.7654 2.00000
52 -19.7349 2.00000
53 -19.7268 2.00000
54 -19.7044 2.00000
55 -19.6933 2.00000
56 -19.6691 2.00000
57 -19.6564 2.00000
58 -19.6483 2.00000
59 -19.6294 2.00000
60 -19.6220 2.00000
61 -19.6128 2.00000
62 -19.6046 2.00000
63 -19.5915 2.00000
64 -19.5808 2.00000
65 -19.5642 2.00000
66 -19.5619 2.00000
67 -19.5582 2.00000
68 -19.5509 2.00000
69 -19.5105 2.00000
70 -19.3905 2.00000
71 -11.2264 2.00000
72 -11.0575 2.00000
73 -10.9861 2.00000
74 -10.9549 2.00000
75 -10.9141 2.00000
76 -10.7750 2.00000
77 -10.7463 2.00000
78 -10.6967 2.00000
79 -10.6759 2.00000
80 -10.5773 2.00000
81 -10.4110 2.00000
82 -10.3449 2.00000
83 -10.2022 2.00000
84 -10.1721 2.00000
85 -9.9269 2.00000
86 -9.8333 2.00000
87 -9.7695 2.00000
88 -9.5909 2.00000
89 -9.3978 2.00000
90 -9.3947 2.00000
91 -9.3064 2.00000
92 -9.1751 2.00000
93 -9.1092 2.00000
94 -9.0346 2.00000
95 -8.9738 2.00000
96 -8.9322 2.00000
97 -8.8301 2.00000
98 -8.7374 2.00000
99 -8.6333 2.00000
100 -8.6193 2.00000
101 -8.5797 2.00000
102 -8.5527 2.00000
103 -8.4313 2.00000
104 -8.4041 2.00000
105 -8.3790 2.00000
106 -8.3615 2.00000
107 -8.2967 2.00000
108 -8.2716 2.00000
109 -8.2581 2.00000
110 -8.1550 2.00000
111 -8.0762 2.00000
112 -7.9774 2.00000
113 -7.8753 2.00000
114 -7.8702 2.00000
115 -7.8172 2.00000
116 -7.7826 2.00000
117 -7.7560 2.00000
118 -7.7301 2.00000
119 -7.7250 2.00000
120 -7.6949 2.00000
121 -7.6895 2.00000
122 -7.6693 2.00000
123 -7.6412 2.00000
124 -7.6196 2.00000
125 -7.5835 2.00000
126 -7.5667 2.00000
127 -7.5221 2.00000
128 -7.5101 2.00000
129 -7.4925 2.00000
130 -7.4738 2.00000
131 -7.4489 2.00000
132 -7.4171 2.00000
133 -7.3948 2.00000
134 -7.3758 2.00000
135 -7.3280 2.00000
136 -7.2937 2.00000
137 -7.2740 2.00000
138 -7.2583 2.00000
139 -7.0711 2.00000
140 -6.9397 2.00000
141 -6.8183 2.00000
142 -6.4909 2.00000
143 -6.1415 2.00000
144 -5.9424 2.00000
145 -5.8466 2.00000
146 -5.6793 2.00000
147 -5.5777 2.00000
148 -5.5382 2.00000
149 -5.5262 2.00000
150 -5.5200 2.00000
151 -5.4855 2.00000
152 -5.4732 2.00000
153 -5.4188 2.00000
154 -5.3780 2.00000
155 -5.3405 2.00000
156 -5.3215 2.00000
157 -5.3104 2.00000
158 -5.2681 2.00000
159 -5.2470 2.00000
160 -5.2264 2.00000
161 -5.2109 2.00000
162 -5.1701 2.00000
163 -5.1416 2.00000
164 -5.1230 2.00000
165 -5.0711 2.00000
166 -5.0700 2.00000
167 -5.0535 2.00000
168 -5.0296 2.00000
169 -5.0120 2.00000
170 -4.9967 2.00000
171 -4.9757 2.00000
172 -4.9463 2.00000
173 -4.9294 2.00000
174 -4.8629 2.00000
175 -4.8358 2.00000
176 -4.8124 2.00000
177 -4.7832 2.00000
178 -4.7711 2.00000
179 -4.7507 2.00000
180 -4.7429 2.00000
181 -4.7046 2.00000
182 -4.6964 2.00000
183 -4.6876 2.00000
184 -4.6516 2.00000
185 -4.6369 2.00000
186 -4.6160 2.00000
187 -4.6040 2.00000
188 -4.5916 2.00000
189 -4.5570 2.00000
190 -4.5329 2.00000
191 -4.5165 2.00000
192 -4.4791 2.00000
193 -4.4518 2.00000
194 -4.4101 2.00000
195 -4.3719 2.00000
196 -4.3541 2.00000
197 -4.3259 2.00000
198 -4.3065 2.00000
199 -4.2961 2.00000
200 -4.2448 2.00000
201 -4.2061 2.00000
202 -4.1928 2.00000
203 -4.1730 2.00000
204 -4.1533 2.00000
205 -4.1386 2.00000
206 -4.1282 2.00000
207 -4.0955 2.00000
208 -4.0843 2.00000
209 -4.0595 2.00000
210 -4.0446 2.00000
211 -4.0380 2.00000
212 -3.9988 2.00000
213 -3.9954 2.00000
214 -3.9664 2.00000
215 -3.9395 2.00000
216 -3.9019 2.00000
217 -3.8889 2.00000
218 -3.8644 2.00000
219 -3.8504 2.00000
220 -3.8277 2.00000
221 -3.8081 2.00000
222 -3.7983 2.00000
223 -3.7596 2.00000
224 -3.7471 2.00000
225 -3.7394 2.00000
226 -3.7314 2.00000
227 -3.7149 2.00000
228 -3.6775 2.00000
229 -3.6639 2.00000
230 -3.6569 2.00000
231 -3.6380 2.00000
232 -3.6142 2.00000
233 -3.5939 2.00000
234 -3.5674 2.00000
235 -3.5247 2.00000
236 -3.4866 2.00000
237 -3.4742 2.00000
238 -3.4515 2.00000
239 -3.4153 2.00000
240 -3.3786 2.00000
241 -3.3487 2.00000
242 -3.3242 2.00000
243 -3.2929 2.00000
244 -3.2714 2.00000
245 -3.2582 2.00000
246 -3.2291 2.00000
247 -3.2214 2.00000
248 -3.1823 2.00000
249 -3.1336 2.00000
250 -3.1264 2.00000
251 -3.1232 2.00000
252 -3.1146 2.00000
253 -3.0726 2.00000
254 -3.0609 2.00000
255 -3.0386 2.00000
256 -3.0127 2.00000
257 -2.9941 2.00000
258 -2.9746 2.00001
259 -2.9541 2.00002
260 -2.9331 2.00003
261 -2.9232 2.00004
262 -2.8882 2.00012
263 -2.8778 2.00016
264 -2.8662 2.00022
265 -2.8425 2.00042
266 -2.8280 2.00062
267 -2.8105 2.00095
268 -2.7974 2.00131
269 -2.7554 2.00337
270 -2.7096 2.00841
271 -2.6946 2.01103
272 -2.6728 2.01594
273 -2.5536 2.06316
274 -2.5511 2.06408
275 -2.5099 2.07044
276 -2.4963 2.06693
277 -2.4620 2.03745
278 -2.4556 2.02783
279 -2.4360 1.98860
280 -2.4122 1.91856
281 3.2436 0.00000
282 3.5879 0.00000
283 3.9348 0.00000
284 4.0340 0.00000
285 4.0732 0.00000
286 4.0916 0.00000
287 4.1135 0.00000
288 4.1896 0.00000
289 4.4946 0.00000
290 4.6233 0.00000
291 4.7022 0.00000
292 4.7781 0.00000
293 4.9357 0.00000
294 5.0844 0.00000
295 5.2248 0.00000
296 5.2442 0.00000
297 5.3456 0.00000
298 5.3805 0.00000
299 5.4878 0.00000
300 5.5455 0.00000
301 5.6337 0.00000
302 5.6571 0.00000
303 5.8079 0.00000
304 5.8890 0.00000
305 5.9659 0.00000
306 6.0937 0.00000
307 6.1309 0.00000
308 6.1809 0.00000
309 6.2109 0.00000
310 6.3059 0.00000
311 6.3724 0.00000
312 6.3899 0.00000
313 6.4439 0.00000
314 6.4596 0.00000
315 6.4648 0.00000
316 6.5104 0.00000
317 6.5638 0.00000
318 6.5808 0.00000
319 6.6262 0.00000
320 6.6418 0.00000
321 6.6871 0.00000
322 6.7215 0.00000
323 6.7297 0.00000
324 6.7818 0.00000
325 6.8289 0.00000
326 6.8359 0.00000
327 6.8705 0.00000
328 6.8872 0.00000
329 6.9024 0.00000
330 6.9390 0.00000
331 6.9601 0.00000
332 6.9773 0.00000
333 7.0046 0.00000
334 7.0156 0.00000
335 7.0455 0.00000
336 7.0595 0.00000
337 7.1054 0.00000
338 7.1185 0.00000
339 7.1548 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 37.362 -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 0.077 -0.081 -0.010 -0.033
-7.077 3.880 -0.117 -0.016 -0.043 0.046 0.007 0.020
0.198 -0.117 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
0.077 -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 0.020 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 57504.07890 57270.10950-68789.45275 15.92842 321.22399 -153.87288
Hartree 67548.58964 67073.66106-56643.67328 42.09415 316.37726 -37.19773
E(xc) -2610.63788 -2609.27112 -2610.42922 0.77428 -0.17144 -0.37629
Local ************************117540.04571 -33.97497 -640.32687 144.25749
n-local -804.00416 -796.67211 -781.35971 -9.28125 -0.80414 -4.76917
augment 336.42118 331.88263 329.24439 -0.34392 0.28260 3.44245
Kinetic 10546.64492 10472.09017 10429.27582 -7.28471 3.59005 51.33735
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.7117117 -27.6234258 -42.7518467 7.9120073 0.1714441 2.8212144
in kB -12.7567122 -19.8955414 -30.7916601 5.6985571 0.1234812 2.0319560
external PRESSURE = -21.1479712 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
-----------------------------------------------------------------------------------------------
0.525E+01 0.110E+02 0.733E+02 -.484E+01 -.102E+02 -.733E+02 -.438E+00 -.747E+00 -.253E-02 0.220E-03 -.162E-03 -.224E-03
0.223E+01 0.778E+01 0.231E+03 -.239E+01 -.757E+01 -.231E+03 0.747E-01 -.273E+00 -.365E+00 0.456E-03 -.114E-03 0.962E-04
0.397E+02 0.588E+02 -.453E+03 -.397E+02 -.596E+02 0.454E+03 0.643E-02 0.746E+00 -.351E+00 0.299E-03 0.360E-04 0.803E-03
0.222E+01 -.916E+01 0.508E+03 -.258E+01 0.119E+02 -.509E+03 0.331E+00 -.270E+01 0.139E+01 0.220E-03 -.366E-03 -.204E-04
0.191E+02 -.158E+01 -.765E+02 -.163E+02 0.246E+01 0.770E+02 -.292E+01 -.530E+00 -.112E+01 -.381E-03 -.460E-03 -.143E-03
0.818E+01 0.281E+00 0.375E+03 -.797E+01 -.106E+00 -.375E+03 -.200E+00 -.159E+00 0.204E+00 0.579E-04 -.305E-03 0.710E-03
-.974E+01 0.712E+01 -.213E+03 0.343E+01 -.461E+01 0.214E+03 0.619E+01 -.244E+01 -.612E+00 0.802E-03 -.166E-03 0.341E-03
0.315E+00 0.104E+00 0.744E+02 -.368E+00 -.235E+00 -.744E+02 -.199E-01 -.468E-01 0.851E-01 0.249E-03 0.223E-03 -.197E-03
-.313E+00 0.566E+01 0.228E+03 0.254E+00 -.529E+01 -.227E+03 0.560E-01 -.355E+00 -.294E+00 0.445E-03 0.590E-04 -.326E-04
0.266E+02 -.605E+02 -.436E+03 -.283E+02 0.601E+02 0.436E+03 0.151E+01 0.478E+00 0.506E+00 0.422E-03 -.792E-04 0.114E-02
0.305E+01 -.145E+02 0.509E+03 -.327E+01 0.171E+02 -.511E+03 0.243E+00 -.260E+01 0.154E+01 0.242E-03 0.348E-03 -.204E-03
0.125E+02 0.272E+01 -.103E+03 -.120E+02 -.304E+01 0.102E+03 -.221E+00 0.214E+00 0.749E+00 -.168E-03 0.350E-03 0.509E-04
0.665E+01 -.220E+01 0.374E+03 -.656E+01 0.218E+01 -.374E+03 -.806E-01 -.278E-01 0.273E+00 0.105E-03 0.449E-03 0.508E-03
0.191E+01 0.144E+02 -.272E+03 -.116E+01 -.137E+02 0.273E+03 -.751E+00 -.706E+00 -.802E+00 0.418E-03 0.232E-03 0.168E-03
-.437E+01 -.164E+01 0.804E+02 0.450E+01 0.115E+01 -.809E+02 -.638E-01 0.406E+00 0.268E+00 -.215E-03 -.179E-03 -.589E-04
-.637E+01 0.637E+01 0.227E+03 0.641E+01 -.606E+01 -.227E+03 0.569E-01 -.315E+00 0.188E+00 -.463E-03 -.191E-04 0.326E-03
-.422E+02 0.916E+02 -.489E+03 0.394E+02 -.873E+02 0.487E+03 0.291E+01 -.437E+01 0.225E+01 -.279E-03 0.291E-03 0.621E-03
-.582E+01 -.434E+01 0.511E+03 0.540E+01 0.716E+01 -.512E+03 0.452E+00 -.280E+01 0.152E+01 0.712E-04 -.657E-03 0.517E-03
0.109E+01 -.153E+02 -.657E+02 -.145E+01 0.166E+02 0.652E+02 0.146E+00 -.445E+00 0.102E+00 0.218E-03 -.361E-03 -.138E-03
-.125E+01 0.668E+00 0.381E+03 0.130E+01 -.700E+00 -.380E+03 -.172E-01 0.458E-01 -.442E+00 -.108E-03 -.426E-03 0.394E-03
-.939E+01 -.220E+02 -.227E+03 0.120E+02 0.218E+02 0.226E+03 -.263E+01 0.213E+00 0.131E+01 -.506E-03 -.208E-03 0.553E-03
-.324E+01 -.853E+01 0.745E+02 0.309E+01 0.754E+01 -.742E+02 0.117E+00 0.902E+00 -.203E+00 -.308E-03 0.258E-03 0.603E-04
-.708E-02 0.449E+01 0.232E+03 0.337E+00 -.428E+01 -.232E+03 -.296E+00 -.176E+00 0.195E+00 -.317E-03 -.269E-05 0.224E-03
-.277E+02 -.725E+02 -.459E+03 0.238E+02 0.742E+02 0.464E+03 0.395E+01 -.154E+01 -.499E+01 -.475E-03 -.622E-03 0.122E-02
-.657E+01 -.675E+01 0.512E+03 0.599E+01 0.954E+01 -.513E+03 0.578E+00 -.278E+01 0.154E+01 -.147E-03 0.180E-03 0.201E-03
-.449E+01 0.217E+01 -.103E+03 0.363E+01 -.370E+01 0.102E+03 0.121E+01 0.881E+00 0.226E+01 0.170E-03 0.375E-03 -.208E-03
-.264E+01 -.649E+01 0.385E+03 0.244E+01 0.608E+01 -.385E+03 0.208E+00 0.389E+00 -.212E+00 -.785E-04 0.475E-03 0.263E-03
-.294E+02 0.158E+02 -.280E+03 0.260E+02 -.163E+02 0.279E+03 0.347E+01 0.532E+00 0.590E+00 -.438E-03 0.207E-03 0.330E-03
-.254E+02 0.243E+02 -.545E+03 0.288E+02 -.240E+02 0.542E+03 -.346E+01 -.339E+00 0.254E+01 -.633E-03 0.766E-05 0.131E-02
-.858E+01 0.654E+02 -.569E+03 0.603E+01 -.644E+02 0.566E+03 0.257E+01 -.110E+01 0.267E+01 0.469E-03 0.552E-03 0.125E-02
0.257E+02 -.244E+02 -.544E+03 -.196E+02 0.233E+02 0.548E+03 -.600E+01 0.111E+01 -.482E+01 0.140E-02 -.671E-03 0.244E-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 0.238E-03 0.119E-04 -.374E-03
0.540E+02 -.253E+02 -.116E+03 -.644E+02 0.374E+02 0.129E+03 0.103E+02 -.122E+02 -.128E+02 -.282E-03 0.103E-03 -.187E-03
0.108E+03 0.540E+01 0.458E+03 -.132E+03 -.712E+01 -.457E+03 0.240E+02 0.175E+01 -.426E+00 0.580E-03 -.589E-03 0.473E-03
0.808E+02 0.103E+03 -.336E+03 -.888E+02 -.114E+03 0.317E+03 0.804E+01 0.108E+02 0.195E+02 0.652E-03 -.381E-03 0.548E-03
-.381E+02 0.795E+02 0.863E+03 0.316E+02 -.109E+03 -.848E+03 0.657E+01 0.291E+02 -.146E+02 0.756E-04 -.634E-03 -.137E-03
-.609E+02 -.287E+02 0.704E+02 0.793E+02 0.382E+02 -.794E+02 -.185E+02 -.966E+01 0.890E+01 0.330E-03 -.812E-03 -.543E-03
-.858E+02 0.655E+01 0.447E+03 0.107E+03 -.912E+01 -.447E+03 -.212E+02 0.246E+01 -.240E+00 0.234E-03 -.328E-03 0.636E-03
0.258E+02 -.242E+02 -.621E+03 -.184E+02 0.995E+01 0.639E+03 -.739E+01 0.145E+02 -.174E+02 0.774E-03 -.672E-04 0.167E-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 -.228E-03 -.608E-03 0.109E-02
0.593E+02 -.819E+01 -.917E+02 -.732E+02 0.566E+01 0.756E+02 0.135E+02 0.186E+01 0.172E+02 0.116E-02 -.493E-03 -.349E-03
0.167E+02 -.937E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.171E+01 -.212E+02 -.463E+01 0.313E-03 -.368E-03 0.540E-03
0.505E+02 -.823E+02 -.322E+03 -.554E+02 0.987E+02 0.338E+03 0.485E+01 -.164E+02 -.166E+02 0.211E-04 -.375E-03 0.543E-03
-.213E+02 0.976E+02 0.159E+03 0.281E+02 -.119E+03 -.150E+03 -.676E+01 0.216E+02 -.901E+01 0.935E-03 0.110E-03 -.533E-03
0.797E+02 0.874E+02 -.855E+03 -.823E+02 -.709E+02 0.886E+03 0.267E+01 -.164E+02 -.302E+02 -.255E-03 0.489E-03 0.836E-03
-.251E+02 -.454E+02 0.302E+03 0.316E+02 0.585E+02 -.313E+03 -.653E+01 -.131E+02 0.106E+02 -.189E-03 -.357E-03 -.832E-04
-.611E+02 0.116E+03 -.935E+03 0.659E+02 -.124E+03 0.958E+03 -.471E+01 0.767E+01 -.221E+02 -.752E-03 0.760E-03 0.152E-02
0.895E+02 -.470E+02 0.892E+03 -.116E+03 0.425E+02 -.912E+03 0.262E+02 0.448E+01 0.203E+02 0.337E-03 -.999E-04 -.604E-04
0.738E+02 -.451E+02 -.695E+02 -.893E+02 0.542E+02 0.786E+02 0.153E+02 -.899E+01 -.950E+01 -.391E-03 -.977E-04 0.869E-05
0.103E+03 -.316E+00 0.455E+03 -.127E+03 -.116E+01 -.455E+03 0.240E+02 0.156E+01 -.618E+00 0.740E-03 0.616E-03 0.138E-03
-.728E+02 -.472E+01 -.422E+03 0.908E+02 -.815E+01 0.408E+03 -.181E+02 0.127E+02 0.141E+02 0.724E-03 0.246E-03 0.761E-03
-.462E+02 0.851E+02 0.861E+03 0.404E+02 -.114E+03 -.845E+03 0.585E+01 0.289E+02 -.161E+02 0.562E-04 0.684E-03 -.148E-04
-.502E+02 -.412E+02 0.592E+02 0.647E+02 0.518E+02 -.702E+02 -.146E+02 -.105E+02 0.111E+02 0.318E-03 0.733E-03 -.132E-03
-.893E+02 0.386E+01 0.447E+03 0.111E+03 -.558E+01 -.446E+03 -.219E+02 0.166E+01 -.389E+00 0.260E-03 0.325E-03 0.691E-03
-.717E+02 0.736E+02 -.708E+03 0.920E+02 -.820E+02 0.726E+03 -.203E+02 0.856E+01 -.177E+02 0.633E-03 0.130E-03 0.549E-03
0.100E+02 0.948E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.228E+01 0.233E+02 0.226E+01 -.229E-03 0.628E-03 0.882E-03
0.438E+02 0.266E+02 -.143E+03 -.548E+02 -.307E+02 0.125E+03 0.113E+02 0.423E+01 0.173E+02 0.852E-03 0.492E-03 -.219E-03
0.183E+02 -.984E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.158E+01 -.211E+02 -.401E+01 0.298E-03 0.409E-03 0.545E-03
0.615E+02 0.788E+01 -.403E+03 -.733E+02 -.590E+01 0.420E+03 0.119E+02 -.196E+01 -.168E+02 0.108E-03 0.391E-03 0.262E-03
-.353E+02 0.767E+02 0.131E+03 0.448E+02 -.958E+02 -.118E+03 -.940E+01 0.191E+02 -.132E+02 0.100E-02 0.331E-04 -.507E-03
-.408E+02 -.395E+02 0.345E+03 0.517E+02 0.499E+02 -.361E+03 -.108E+02 -.104E+02 0.159E+02 0.711E-04 0.226E-03 -.106E-03
-.111E+03 -.631E+02 -.911E+03 0.122E+03 0.702E+02 0.933E+03 -.107E+02 -.712E+01 -.218E+02 -.130E-02 -.842E-03 0.225E-02
0.689E+02 -.476E+02 0.909E+03 -.902E+02 0.410E+02 -.933E+03 0.214E+02 0.662E+01 0.247E+02 -.101E-03 0.341E-04 0.363E-03
0.511E+02 -.182E+02 -.120E+03 -.641E+02 0.319E+02 0.134E+03 0.131E+02 -.138E+02 -.143E+02 0.274E-03 0.828E-04 -.507E-03
0.600E+02 0.410E+02 0.544E+03 -.762E+02 -.519E+02 -.556E+03 0.161E+02 0.109E+02 0.119E+02 -.442E-03 -.475E-03 0.803E-03
-.158E+02 0.113E+03 -.351E+03 0.526E+01 -.127E+03 0.332E+03 0.105E+02 0.145E+02 0.185E+02 -.337E-03 -.238E-04 0.650E-03
-.575E+02 0.824E+02 0.855E+03 0.542E+02 -.111E+03 -.839E+03 0.331E+01 0.289E+02 -.168E+02 0.467E-04 -.607E-03 0.109E-03
-.792E+02 -.447E+02 0.115E+03 0.973E+02 0.561E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.350E-03 -.717E-03 -.258E-03
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.562E+02 -.328E+03 -.711E+01 0.124E+02 -.158E+02 -.535E-03 -.682E-03 0.356E-03
-.678E+02 -.107E+03 -.490E+03 0.774E+02 0.131E+03 0.484E+03 -.958E+01 -.239E+02 0.609E+01 -.921E-03 -.346E-03 0.152E-02
-.673E-02 0.701E+02 0.696E+03 0.423E+00 -.869E+02 -.699E+03 -.327E+00 0.168E+02 0.344E+01 0.344E-03 -.762E-03 0.330E-03
0.102E+02 0.644E+02 -.129E+03 -.146E+02 -.804E+02 0.115E+03 0.537E+01 0.157E+02 0.125E+02 -.117E-02 -.552E-03 0.422E-03
0.549E+01 -.823E+02 0.642E+03 -.830E+01 0.102E+03 -.637E+03 0.274E+01 -.197E+02 -.509E+01 -.354E-03 -.457E-03 0.706E-03
-.100E+02 -.146E+03 -.323E+03 0.322E+01 0.167E+03 0.337E+03 0.691E+01 -.213E+02 -.134E+02 -.950E-04 -.287E-03 0.404E-03
-.313E+02 0.590E+02 0.146E+03 0.365E+02 -.742E+02 -.134E+03 -.531E+01 0.152E+02 -.118E+02 -.897E-03 0.666E-04 0.205E-03
0.135E+02 0.209E+03 -.905E+03 -.199E+02 -.231E+03 0.921E+03 0.638E+01 0.221E+02 -.159E+02 0.186E-03 0.770E-03 0.103E-02
-.150E+02 -.615E+02 0.290E+03 0.184E+02 0.778E+02 -.299E+03 -.336E+01 -.163E+02 0.900E+01 0.229E-03 -.339E-03 0.106E-03
0.744E+02 0.126E+03 -.990E+03 -.870E+02 -.129E+03 0.102E+04 0.127E+02 0.256E+01 -.285E+02 0.701E-03 0.807E-03 0.129E-02
0.709E+02 -.472E+02 0.904E+03 -.930E+02 0.413E+02 -.928E+03 0.221E+02 0.591E+01 0.238E+02 0.160E-03 -.269E-03 0.677E-03
0.446E+02 -.585E+02 -.111E+03 -.557E+02 0.707E+02 0.126E+03 0.108E+02 -.122E+02 -.153E+02 0.239E-03 -.389E-04 -.141E-03
0.623E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.158E+02 0.121E+02 0.138E+02 -.386E-03 0.494E-03 0.431E-03
-.107E+02 0.852E+01 -.491E+03 0.121E+02 -.243E+02 0.480E+03 -.148E+01 0.157E+02 0.104E+02 -.640E-03 -.221E-04 0.105E-02
-.550E+02 0.819E+02 0.856E+03 0.506E+02 -.111E+03 -.839E+03 0.441E+01 0.289E+02 -.167E+02 0.303E-04 0.725E-03 0.367E-03
-.613E+02 -.368E+02 0.804E+02 0.764E+02 0.488E+02 -.934E+02 -.152E+02 -.119E+02 0.130E+02 -.396E-03 0.748E-03 -.934E-04
-.508E+02 0.348E+02 0.358E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.135E+02 -.420E-03 0.663E-03 0.355E-03
-.100E+03 0.564E+02 -.648E+03 0.117E+03 -.643E+02 0.656E+03 -.173E+02 0.812E+01 -.803E+01 -.658E-03 0.256E-03 0.631E-03
0.449E+01 0.490E+02 0.701E+03 -.455E+01 -.641E+02 -.705E+03 0.159E+00 0.151E+02 0.363E+01 0.368E-03 0.617E-03 0.119E-03
0.475E+02 0.617E+02 -.184E+03 -.618E+02 -.754E+02 0.169E+03 0.134E+02 0.140E+02 0.173E+02 -.794E-03 0.573E-03 0.275E-03
0.116E+01 -.921E+02 0.655E+03 -.333E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.413E+01 -.397E-03 0.446E-03 0.572E-03
0.226E+02 0.144E+02 -.390E+03 -.325E+02 -.831E+01 0.402E+03 0.100E+02 -.608E+01 -.120E+02 -.123E-03 0.362E-03 0.973E-04
-.363E+02 0.227E+02 0.127E+03 0.461E+02 -.301E+02 -.112E+03 -.976E+01 0.740E+01 -.144E+02 -.106E-02 0.114E-03 0.278E-03
0.457E+02 -.113E+03 -.641E+03 -.629E+02 0.113E+03 0.622E+03 0.172E+02 -.157E+00 0.186E+02 0.347E-03 -.100E-02 0.283E-02
-.235E+02 -.528E+02 0.302E+03 0.291E+02 0.659E+02 -.313E+03 -.568E+01 -.131E+02 0.113E+02 0.519E-05 0.407E-03 0.963E-04
0.573E+02 -.149E+03 -.795E+03 -.352E+02 0.142E+03 0.788E+03 -.223E+02 0.715E+01 0.645E+01 0.106E-02 -.809E-03 0.226E-02
0.313E+02 0.106E+03 -.913E+03 -.348E+02 -.108E+03 0.927E+03 0.362E+01 0.265E+01 -.133E+02 0.136E-02 0.812E-03 0.273E-02
-.627E+01 -.417E+01 -.493E+03 -.140E+02 0.281E+02 0.486E+03 0.203E+02 -.239E+02 0.754E+01 0.902E-03 -.582E-04 0.117E-02
-.937E+02 -.169E+03 -.939E+03 0.124E+03 0.163E+03 0.963E+03 -.304E+02 0.609E+01 -.241E+02 -.893E-03 -.113E-02 0.972E-03
-.923E+02 0.112E+02 -.920E+03 0.113E+03 0.198E+02 0.931E+03 -.211E+02 -.310E+02 -.104E+02 -.534E-03 0.647E-04 0.203E-02
0.922E+02 -.159E+03 -.707E+03 -.105E+03 0.186E+03 0.683E+03 0.125E+02 -.269E+02 0.237E+02 -.944E-04 -.378E-03 0.143E-02
-.106E+03 0.565E+02 -.923E+03 0.915E+02 -.744E+02 0.952E+03 0.141E+02 0.179E+02 -.293E+02 -.160E-03 -.378E-03 0.726E-03
0.173E+03 -.888E+02 -.875E+03 -.209E+03 0.864E+02 0.865E+03 0.356E+02 0.237E+01 0.960E+01 0.165E-02 -.177E-02 0.703E-03
-.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.548E-05 -.149E-03 -.718E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.588E-04 -.142E-03 -.707E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.445E-04 0.846E-04 -.216E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.802E-04 0.939E-04 -.182E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 -.124E-06 0.137E-04 0.205E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.256E-04 -.148E-03 -.739E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.122E-03 0.354E-03 0.902E-04
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.678E-05 0.790E-04 0.370E-05
-.325E+02 0.422E+02 -.301E+02 0.382E+02 -.457E+02 0.258E+02 -.557E+01 0.344E+01 0.433E+01 0.785E-04 -.845E-05 0.924E-04
0.468E+02 0.539E+02 -.961E+02 -.528E+02 -.585E+02 0.928E+02 0.592E+01 0.463E+01 0.322E+01 -.772E-04 0.752E-04 0.120E-03
0.491E+02 -.762E+02 -.149E+03 -.541E+02 0.826E+02 0.149E+03 0.515E+01 -.645E+01 0.177E+00 -.368E-04 -.126E-03 0.155E-03
-.252E+02 0.758E+02 -.160E+03 0.278E+02 -.835E+02 0.160E+03 -.253E+01 0.772E+01 -.353E+00 -.546E-04 0.119E-03 0.299E-03
0.289E+02 0.981E+00 -.197E+03 -.329E+02 -.396E+01 0.204E+03 0.403E+01 0.307E+01 -.637E+01 -.459E-04 -.103E-03 0.256E-03
-.880E+02 -.273E+02 -.140E+03 0.960E+02 0.302E+02 0.138E+03 -.770E+01 -.296E+01 0.163E+01 -.112E-02 -.574E-03 0.434E-03
-.239E+02 -.407E+02 -.190E+03 0.284E+02 0.430E+02 0.198E+03 -.431E+01 -.237E+01 -.708E+01 0.274E-03 -.410E-03 -.263E-03
0.548E+02 -.615E+02 -.197E+03 -.575E+02 0.642E+02 0.204E+03 0.257E+01 -.276E+01 -.678E+01 0.231E-03 -.266E-03 0.294E-03
-----------------------------------------------------------------------------------------------
-.106E+03 -.739E+02 0.628E+02 0.554E-12 0.739E-12 0.119E-11 0.106E+03 0.739E+02 -.629E+02 0.428E-02 -.459E-02 0.513E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.028116 0.101317 -0.005236
3.60745 1.20693 7.19747 -0.086206 -0.055071 0.004494
2.93631 0.86030 14.25622 0.002459 -0.075766 -0.039205
0.94443 3.87244 3.50819 -0.028913 -0.009674 0.077286
0.87618 3.72096 10.83849 -0.052626 0.356735 -0.650796
3.39064 3.61268 5.35788 0.012239 0.015580 0.057857
3.34587 3.37157 12.56770 -0.116333 0.071553 0.020608
1.22142 6.14950 8.95038 -0.072693 -0.178321 0.093506
3.66488 6.08197 7.18600 -0.002412 0.010429 0.111889
3.13627 5.77935 14.39342 -0.138883 0.009733 -0.041169
1.07195 8.73013 3.43572 0.015523 -0.013839 0.082335
0.82611 8.53496 10.86184 0.266144 -0.106971 -0.128522
3.47007 8.49364 5.35472 0.002692 -0.054861 0.074870
3.33621 8.19059 12.62515 0.000218 -0.028544 -0.140805
6.05402 1.68671 9.06180 0.069105 -0.081076 -0.267323
8.43817 0.96283 7.22206 0.102464 -0.001046 -0.035277
7.88118 1.22334 14.48323 0.045137 -0.013808 -0.132923
5.77992 3.59475 3.48153 0.022326 0.020266 0.050543
5.81259 4.13731 10.80144 -0.214656 0.898529 -0.396996
8.21829 3.38571 5.37797 0.032431 0.013778 0.096590
8.13540 3.45477 12.56059 -0.042069 0.022159 -0.144485
6.12592 6.61369 9.02469 -0.032403 -0.087075 0.072206
8.50051 5.89070 7.14882 0.033744 0.030671 0.084867
7.91719 6.44324 15.31743 -0.001373 0.128599 -0.047512
5.85112 8.47203 3.45956 0.002924 0.007850 0.066485
5.71534 9.01134 10.85393 0.349193 -0.656312 0.403737
8.31669 8.28469 5.30648 0.003217 -0.017364 0.107885
8.15408 8.34690 12.78068 -0.005018 0.058702 -0.120396
9.38547 3.79756 15.25166 -0.061244 -0.027987 -0.112442
5.22915 2.21869 15.27644 0.023972 -0.036494 -0.156656
5.66007 5.00623 16.80057 0.088772 -0.074910 -0.280948
0.66226 0.16681 2.42295 -0.009086 -0.014006 -0.028628
0.75887 0.29854 10.27441 -0.108487 -0.028702 -0.023129
2.90234 2.36454 6.28998 0.001650 0.033558 -0.012615
2.94611 1.80491 12.91265 -0.004663 -0.116333 0.068255
1.46938 2.63659 2.52250 0.010097 0.009035 -0.036283
1.48663 2.71351 9.72389 -0.040758 -0.138193 -0.058176
4.03951 4.78911 6.27773 0.013761 -0.106501 -0.057641
3.42411 4.25799 13.94434 0.015441 0.216480 0.076062
4.49760 3.02877 4.31449 0.053649 -0.023494 -0.040983
4.33448 3.67200 11.26242 -0.404505 -0.669109 1.184167
2.13493 4.26225 4.55615 -0.068366 0.018457 -0.044140
1.90420 3.95729 12.03659 -0.024638 -0.024170 -0.017671
2.56977 0.70314 8.34894 0.044618 -0.006691 -0.024662
1.45362 0.69850 14.91466 0.001684 0.057471 -0.007020
0.10127 1.42851 7.87645 -0.035221 0.016604 -0.026326
8.72973 2.26923 15.43838 0.036679 0.085605 0.014708
0.45962 5.08884 2.57202 0.008303 -0.004770 -0.013400
0.65559 5.15467 10.10537 -0.260748 0.137497 -0.353596
2.96912 7.25033 6.28584 -0.020295 0.082897 -0.064087
3.67159 6.70042 13.15733 -0.057387 -0.131361 0.110308
1.58035 7.44972 2.50044 0.004908 -0.009865 -0.027384
1.36834 7.60243 9.65692 -0.034710 0.124695 0.078460
4.07443 9.68731 6.28742 0.019519 -0.057576 -0.032378
3.64360 9.18820 13.87031 -0.046211 0.189972 0.088056
4.60886 7.90561 4.34981 0.052169 0.009190 -0.035420
4.25067 8.49844 11.33230 0.263412 0.156816 -0.269847
2.24022 9.12930 4.50392 -0.064249 0.023609 -0.045608
1.78770 8.42722 12.17508 0.015988 0.011156 0.060590
2.66471 5.64461 8.39878 0.039636 0.023523 -0.054781
0.24468 6.27738 7.66230 0.004596 0.049960 -0.054183
8.97428 5.27050 15.91463 -0.071048 -0.061987 0.008500
5.40179 9.64412 2.45033 0.022099 -0.018475 -0.022524
5.57307 0.80063 10.34514 0.070046 -0.056548 0.275382
7.93010 1.91788 6.01076 -0.028531 0.057105 -0.019490
7.60598 1.98279 13.05032 0.001375 -0.074648 0.063245
6.30340 2.32626 2.53849 -0.011907 -0.002964 -0.025417
6.38445 3.18246 9.61212 0.059307 -0.054320 0.216127
8.53081 4.35370 6.64493 -0.016539 -0.109436 -0.088164
8.95828 4.19491 13.72627 0.075902 0.030909 0.176061
9.46665 3.22759 4.35691 0.088622 -0.018283 -0.075778
9.18737 3.20005 11.41404 1.013881 -0.340114 -1.627146
6.94432 3.96806 4.55966 -0.067849 0.018400 -0.047359
6.84957 4.26548 12.04618 0.107559 -0.017290 0.144982
7.35881 0.96868 8.43178 -0.117481 0.030798 0.089675
6.46232 1.07450 15.30683 -0.108956 0.037606 0.010471
4.91743 1.83061 7.91856 0.055483 0.017614 0.072341
3.78961 1.49280 15.50788 0.080859 0.025152 0.043512
5.36508 4.78358 2.47861 0.011326 0.006822 -0.037282
5.69316 5.66081 10.26478 -0.228433 0.043691 -0.329196
8.01512 6.79763 5.89224 -0.021613 0.077697 -0.065191
8.08595 7.01105 13.75154 -0.051565 -0.105185 0.183709
6.34351 7.18914 2.52059 0.011674 0.007302 -0.023791
6.28342 8.11344 9.62901 -0.030703 0.134375 -0.038716
8.63301 9.22321 6.59846 -0.001902 -0.066016 -0.052321
8.56960 9.54906 13.94362 -0.036843 0.120604 0.012342
9.56397 8.15141 4.28599 0.093847 -0.006707 -0.070727
9.09184 8.09275 11.38789 -0.984344 0.365062 2.123768
7.04670 8.88143 4.49138 -0.084674 0.049285 -0.070099
6.71748 8.83789 12.16235 0.084863 0.011867 0.115815
7.52852 6.07982 8.43060 -0.024892 -0.008447 -0.007685
6.44322 5.78169 15.52012 -0.081942 -0.050223 0.197360
5.03364 6.65883 7.83177 -0.022592 0.021036 -0.069101
4.00457 5.88043 15.80230 -0.150301 0.044434 -0.021991
5.35028 3.44754 16.30501 0.136096 0.250467 0.167054
5.24145 2.68901 13.68177 -0.027709 0.000139 0.106499
8.17574 7.66068 16.39489 0.001299 -0.029317 -0.049395
1.17117 3.61014 15.76754 -0.052793 0.009638 -0.003204
1.63874 6.35512 14.72814 0.084394 -0.153511 0.026361
6.87172 4.81790 17.95330 0.041676 -0.060622 0.044642
4.57274 5.60553 17.96769 0.039390 -0.093155 -0.345733
0.96997 1.11061 2.51920 -0.000911 -0.001663 0.004094
1.91101 2.92067 1.70578 0.006864 -0.011941 0.015247
0.89969 5.98315 2.57297 -0.000913 -0.006609 0.008661
2.01151 7.69841 1.66639 0.000522 -0.011688 0.031599
5.73694 0.83651 2.53741 0.001545 -0.011286 -0.013899
6.67964 2.59178 1.68331 0.000920 -0.005645 0.019432
5.73957 5.70577 2.54378 0.006073 -0.005149 0.005332
6.73312 7.44186 1.66745 0.007640 -0.015650 0.026545
5.94894 2.24635 13.16291 0.058918 0.006955 -0.052490
0.76050 0.14515 14.50678 -0.014685 -0.025056 -0.039490
7.55535 8.40848 16.34732 0.064365 -0.017868 0.024340
1.45440 2.67229 15.79619 0.025441 0.034235 0.003898
1.17706 5.96850 15.49809 -0.019352 0.088836 -0.084488
7.74943 5.16612 17.73948 0.262751 -0.056388 -0.098192
5.06785 5.86577 18.75187 0.213897 -0.076345 0.509953
3.64939 6.24351 16.65399 -0.066558 -0.060029 -0.405190
-----------------------------------------------------------------------------------
total drift: 0.060661 0.042758 0.016636
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2581553244 eV
energy without entropy= -846.3791745253 energy(sigma->0) = -846.29849506
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.981 0.498 2.109
4 0.627 0.982 0.504 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.605 0.927 0.473 2.006
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.628 0.980 0.495 2.102
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.974 0.508 2.102
14 0.626 0.995 0.524 2.144
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.618 0.945 0.470 2.033
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.521 2.133
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.557 2.225
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 2.006
25 0.629 0.983 0.501 2.112
26 0.616 0.968 0.504 2.088
27 0.617 0.981 0.519 2.116
28 0.598 0.883 0.424 1.905
29 0.622 0.954 0.472 2.049
30 0.621 0.962 0.485 2.067
31 0.597 0.886 0.429 1.912
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 2.975 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 3.002 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 2.999 0.005 4.237
50 1.234 2.988 0.006 4.229
51 1.237 2.990 0.006 4.233
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.984 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.240 2.951 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 2.990 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 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.020 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.239 2.951 0.006 4.197
77 1.231 3.005 0.005 4.241
78 1.242 2.972 0.007 4.222
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 2.963 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.944 0.005 4.181
87 1.229 3.008 0.004 4.242
88 1.239 2.951 0.006 4.195
89 1.233 2.993 0.005 4.232
90 1.229 2.983 0.004 4.216
91 1.231 3.009 0.005 4.245
92 1.239 2.965 0.006 4.210
93 1.230 3.008 0.005 4.243
94 1.238 2.986 0.009 4.233
95 1.227 2.993 0.004 4.223
96 1.245 2.979 0.010 4.235
97 1.244 2.951 0.011 4.206
98 1.245 2.957 0.011 4.213
99 1.245 2.956 0.011 4.211
100 1.246 2.946 0.010 4.203
101 1.248 2.947 0.011 4.207
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.161
116 0.157 0.006 0.000 0.163
117 0.142 0.006 0.000 0.148
--------------------------------------------------
tot 108.09 239.18 16.03 363.30
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): 1100.587
User time (sec): 887.708
System time (sec): 212.879
Elapsed time (sec): 1101.048
Maximum memory used (kb): 947268.
Average memory used (kb): N/A
Minor page faults: 314830
Major page faults: 0
Voluntary context switches: 24584