Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:33:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 113 94 25 7036 5285 737 Max 114 95 26 7041 5317 740 Sum 4097 3401 909 253397 190585 26579 bravais-lattice index = 14 lattice parameter (alat) = 10.4502 a.u. unit-cell volume = 2573.5235 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.450185 celldm(2)= 1.458951 celldm(3)= 1.549729 celldm(4)= 0.072368 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.458951 0.000000 ) a(3) = ( 0.000000 0.112151 1.545665 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.685424 -0.049733 ) b(3) = ( 0.000000 0.000000 0.646971 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0560753 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7728327 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0560753 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7728327 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2156569), wk = 0.0444444 k( 3) = ( 0.0000000 0.2284746 -0.0165777), wk = 0.0444444 k( 4) = ( 0.0000000 0.2284746 0.1990792), wk = 0.0444444 k( 5) = ( 0.0000000 0.2284746 -0.2322345), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 -0.0000000 0.2156569), wk = 0.0888889 k( 8) = ( 0.2000000 0.2284746 -0.0165777), wk = 0.0888889 k( 9) = ( 0.2000000 0.2284746 0.1990792), wk = 0.0888889 k( 10) = ( 0.2000000 0.2284746 -0.2322345), wk = 0.0888889 k( 11) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 -0.0000000 0.2156569), wk = 0.0888889 k( 13) = ( 0.4000000 0.2284746 -0.0165777), wk = 0.0888889 k( 14) = ( 0.4000000 0.2284746 0.1990792), wk = 0.0888889 k( 15) = ( 0.4000000 0.2284746 -0.2322345), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 9) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 10) = ( 0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 14) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 15) = ( 0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 253397 G-vectors FFT dimensions: ( 60, 90, 96) Smooth grid: 190585 G-vectors FFT dimensions: ( 60, 80, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.12 Mb ( 1338, 202) NL pseudopotentials 4.25 Mb ( 669, 416) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 7040) G-vector shells 0.05 Mb ( 6832) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 16.50 Mb ( 1338, 808) Each subspace H/S matrix 0.62 Mb ( 202, 202) Each matrix 2.56 Mb ( 416, 2, 202) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 167.97250, renormalised to 168.00000 Starting wfc are 200 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 12.3 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 43.3 secs total energy = -1248.56052635 Ry Harris-Foulkes estimate = -1251.22902077 Ry estimated scf accuracy < 3.50853680 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 3.7 total cpu time spent up to now is 79.3 secs total energy = -1249.10646909 Ry Harris-Foulkes estimate = -1251.37748604 Ry estimated scf accuracy < 4.86269795 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 2.1 total cpu time spent up to now is 108.2 secs total energy = -1250.15180100 Ry Harris-Foulkes estimate = -1250.18856061 Ry estimated scf accuracy < 0.07975697 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-05, avg # of iterations = 5.3 negative rho (up, down): 3.602E-04 0.000E+00 total cpu time spent up to now is 147.9 secs total energy = -1250.16996368 Ry Harris-Foulkes estimate = -1250.18242604 Ry estimated scf accuracy < 0.03194956 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 2.0 negative rho (up, down): 4.036E-03 0.000E+00 total cpu time spent up to now is 176.6 secs total energy = -1250.17916637 Ry Harris-Foulkes estimate = -1250.17788959 Ry estimated scf accuracy < 0.00199634 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 5.4 negative rho (up, down): 5.315E-03 0.000E+00 total cpu time spent up to now is 216.1 secs total energy = -1250.18107439 Ry Harris-Foulkes estimate = -1250.18048416 Ry estimated scf accuracy < 0.00115082 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-07, avg # of iterations = 2.0 total cpu time spent up to now is 240.6 secs total energy = -1250.16848640 Ry Harris-Foulkes estimate = -1250.18111501 Ry estimated scf accuracy < 0.00122246 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-07, avg # of iterations = 3.0 total cpu time spent up to now is 278.3 secs total energy = -1250.17013830 Ry Harris-Foulkes estimate = -1250.17481668 Ry estimated scf accuracy < 0.00044645 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-07, avg # of iterations = 3.0 total cpu time spent up to now is 315.8 secs total energy = -1250.17156673 Ry Harris-Foulkes estimate = -1250.17272530 Ry estimated scf accuracy < 0.00006906 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-08, avg # of iterations = 3.0 total cpu time spent up to now is 353.2 secs total energy = -1250.17217344 Ry Harris-Foulkes estimate = -1250.17228672 Ry estimated scf accuracy < 0.00002007 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 3.0 total cpu time spent up to now is 387.5 secs total energy = -1250.17225147 Ry Harris-Foulkes estimate = -1250.17226036 Ry estimated scf accuracy < 0.00001172 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-09, avg # of iterations = 3.0 total cpu time spent up to now is 421.6 secs total energy = -1250.17231459 Ry Harris-Foulkes estimate = -1250.17228883 Ry estimated scf accuracy < 0.00000926 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-09, avg # of iterations = 2.1 total cpu time spent up to now is 451.4 secs total energy = -1250.17231000 Ry Harris-Foulkes estimate = -1250.17232400 Ry estimated scf accuracy < 0.00000938 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-09, avg # of iterations = 2.0 total cpu time spent up to now is 478.2 secs total energy = -1250.17216886 Ry Harris-Foulkes estimate = -1250.17231134 Ry estimated scf accuracy < 0.00000935 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-09, avg # of iterations = 3.0 total cpu time spent up to now is 515.1 secs total energy = -1250.17151054 Ry Harris-Foulkes estimate = -1250.17222625 Ry estimated scf accuracy < 0.00000899 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-09, avg # of iterations = 3.1 negative rho (up, down): 5.166E-04 0.000E+00 total cpu time spent up to now is 556.7 secs total energy = -1250.17169353 Ry Harris-Foulkes estimate = -1250.17199151 Ry estimated scf accuracy < 0.00000886 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-09, avg # of iterations = 3.0 negative rho (up, down): 3.011E-04 0.000E+00 total cpu time spent up to now is 594.7 secs total energy = -1250.17188518 Ry Harris-Foulkes estimate = -1250.17186489 Ry estimated scf accuracy < 0.00000831 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 2.0 negative rho (up, down): 5.748E-04 0.000E+00 total cpu time spent up to now is 624.8 secs total energy = -1250.17184088 Ry Harris-Foulkes estimate = -1250.17189456 Ry estimated scf accuracy < 0.00000842 Ry iteration # 19 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 negative rho (up, down): 4.168E-03 0.000E+00 total cpu time spent up to now is 658.3 secs total energy = -1250.17133429 Ry Harris-Foulkes estimate = -1250.17185483 Ry estimated scf accuracy < 0.00000821 Ry iteration # 20 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-09, avg # of iterations = 3.0 negative rho (up, down): 6.825E-02 0.000E+00 total cpu time spent up to now is 698.9 secs total energy = -1250.16366388 Ry Harris-Foulkes estimate = -1250.17166812 Ry estimated scf accuracy < 0.00000711 Ry iteration # 21 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-09, avg # of iterations = 4.1 negative rho (up, down): 3.657E-03 0.000E+00 total cpu time spent up to now is 750.9 secs total energy = -1250.16269321 Ry Harris-Foulkes estimate = -1250.17179085 Ry estimated scf accuracy < 0.00005274 Ry iteration # 22 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-09, avg # of iterations = 4.0 negative rho (up, down): 1.878E-02 0.000E+00 total cpu time spent up to now is 802.2 secs total energy = -1250.17044379 Ry Harris-Foulkes estimate = -1250.17165863 Ry estimated scf accuracy < 0.00000928 Ry iteration # 23 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-09, avg # of iterations = 4.0 negative rho (up, down): 2.204E-02 0.000E+00 total cpu time spent up to now is 850.2 secs total energy = -1250.17137220 Ry Harris-Foulkes estimate = -1250.17142539 Ry estimated scf accuracy < 0.00000167 Ry iteration # 24 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-10, avg # of iterations = 3.0 negative rho (up, down): 2.034E-02 0.000E+00 total cpu time spent up to now is 888.3 secs total energy = -1250.17140679 Ry Harris-Foulkes estimate = -1250.17140409 Ry estimated scf accuracy < 0.00000088 Ry iteration # 25 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-10, avg # of iterations = 3.0 negative rho (up, down): 2.250E-02 0.000E+00 total cpu time spent up to now is 925.4 secs total energy = -1250.17139021 Ry Harris-Foulkes estimate = -1250.17141419 Ry estimated scf accuracy < 0.00000137 Ry iteration # 26 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-10, avg # of iterations = 3.0 negative rho (up, down): 2.532E-02 0.000E+00 total cpu time spent up to now is 963.6 secs total energy = -1250.17137422 Ry Harris-Foulkes estimate = -1250.17140221 Ry estimated scf accuracy < 0.00000084 Ry iteration # 27 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-10, avg # of iterations = 3.0 negative rho (up, down): 2.726E-02 0.000E+00 total cpu time spent up to now is 1001.8 secs total energy = -1250.17137928 Ry Harris-Foulkes estimate = -1250.17139177 Ry estimated scf accuracy < 0.00000034 Ry iteration # 28 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-10, avg # of iterations = 3.0 negative rho (up, down): 2.953E-02 0.000E+00 total cpu time spent up to now is 1040.7 secs total energy = -1250.17137381 Ry Harris-Foulkes estimate = -1250.17138738 Ry estimated scf accuracy < 0.00000013 Ry iteration # 29 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-11, avg # of iterations = 4.0 negative rho (up, down): 3.025E-02 0.000E+00 total cpu time spent up to now is 1086.2 secs total energy = -1250.17138386 Ry Harris-Foulkes estimate = -1250.17138524 Ry estimated scf accuracy < 0.00000002 Ry iteration # 30 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-11, avg # of iterations = 4.0 negative rho (up, down): 2.808E-02 0.000E+00 total cpu time spent up to now is 1131.1 secs total energy = -1250.17137686 Ry Harris-Foulkes estimate = -1250.17138530 Ry estimated scf accuracy < 0.00000002 Ry iteration # 31 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 4.0 negative rho (up, down): 2.998E-02 0.000E+00 total cpu time spent up to now is 1180.8 secs total energy = -1250.17137816 Ry Harris-Foulkes estimate = -1250.17138580 Ry estimated scf accuracy < 0.00000004 Ry iteration # 32 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 4.0 negative rho (up, down): 3.006E-02 0.000E+00 total cpu time spent up to now is 1231.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23797 PWs) bands (ev): -46.9610 -46.9610 -46.9607 -46.9607 -46.9603 -46.9603 -46.9603 -46.9603 -21.0241 -21.0241 -20.9636 -20.9636 -20.9408 -20.9408 -20.8804 -20.8804 -20.4876 -20.4876 -20.4573 -20.4573 -20.4014 -20.4014 -20.3745 -20.3745 -19.8365 -19.8365 -19.8246 -19.8246 -19.7601 -19.7601 -19.6796 -19.6796 -19.6261 -19.6261 -19.5961 -19.5961 -19.5886 -19.5886 -19.5881 -19.5881 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1.1193 1.1193 1.5558 1.5558 1.7042 1.7042 6.2997 6.2997 6.4670 6.4670 7.2227 7.2227 7.3934 7.3934 7.5283 7.5283 7.8647 7.8647 8.1678 8.1678 8.1737 8.1737 8.2798 8.2798 8.2969 8.2969 8.9164 8.9164 9.2254 9.2254 9.3505 9.3505 10.7156 10.7156 11.2664 11.2664 11.6434 11.6434 11.6787 11.6787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2157 ( 23837 PWs) bands (ev): -46.9609 -46.9609 -46.9608 -46.9608 -46.9603 -46.9603 -46.9603 -46.9603 -21.0055 -21.0055 -20.9643 -20.9643 -20.9454 -20.9454 -20.9042 -20.9042 -20.4642 -20.4642 -20.4329 -20.4329 -20.4214 -20.4214 -20.3916 -20.3916 -19.8184 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-0.5287 -0.5215 -0.5215 -0.4478 -0.4478 -0.4079 -0.4079 -0.3843 -0.3843 -0.3767 -0.3767 -0.3693 -0.3693 -0.2914 -0.2914 0.5983 0.5983 0.9525 0.9525 1.6071 1.6071 1.6852 1.6852 6.4610 6.4610 6.6687 6.6687 6.9671 6.9671 7.2302 7.2302 7.6199 7.6199 7.7602 7.7602 7.9449 7.9449 8.1443 8.1443 8.3968 8.3968 8.5938 8.5938 8.6355 8.6355 8.8460 8.8460 9.9477 9.9477 10.4477 10.4477 11.3347 11.3347 11.5730 11.5730 11.8520 11.8520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2285-0.0166 ( 23871 PWs) bands (ev): -46.9610 -46.9610 -46.9607 -46.9607 -46.9603 -46.9603 -46.9603 -46.9603 -21.0195 -21.0195 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-0.9071 -0.9071 -0.8399 -0.8399 -0.8223 -0.8223 -0.7753 -0.7753 -0.7352 -0.7352 -0.6429 -0.6429 -0.5754 -0.5754 -0.5303 -0.5303 -0.5165 -0.5165 -0.4917 -0.4917 -0.4778 -0.4778 -0.4526 -0.4526 -0.4248 -0.4248 -0.3593 -0.3593 -0.3500 -0.3500 -0.2746 -0.2746 0.5985 0.5985 1.1776 1.1776 1.4185 1.4185 1.6651 1.6651 6.3541 6.3541 6.4472 6.4472 6.9595 6.9595 7.3902 7.3902 7.5586 7.5586 7.8574 7.8574 8.0796 8.0796 8.1302 8.1302 8.3332 8.3332 8.4310 8.4310 9.0360 9.0360 9.3044 9.3044 9.8146 9.8146 10.7762 10.7762 11.0547 11.0547 11.0982 11.0982 11.5213 11.5213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2285 0.1991 ( 23848 PWs) bands (ev): -46.9609 -46.9609 -46.9608 -46.9608 -46.9603 -46.9603 -46.9603 -46.9603 -21.0015 -21.0015 -20.9580 -20.9580 -20.9522 -20.9522 -20.9142 -20.9142 -20.4576 -20.4576 -20.4320 -20.4320 -20.4130 -20.4130 -20.3937 -20.3937 -19.8216 -19.8216 -19.7901 -19.7901 -19.7697 -19.7697 -19.7358 -19.7358 -19.6171 -19.6171 -19.6129 -19.6129 -19.5945 -19.5945 -19.5801 -19.5801 -18.9698 -18.9698 -18.9609 -18.9609 -18.9255 -18.9255 -18.9164 -18.9164 -18.8127 -18.8127 -18.8092 -18.8092 -18.7845 -18.7845 -18.7621 -18.7621 -18.7510 -18.7510 -18.7455 -18.7455 -18.7202 -18.7202 -18.7093 -18.7093 -6.7501 -6.7501 -6.5882 -6.5882 -6.3028 -6.3028 -6.1308 -6.1308 -3.4246 -3.4246 -3.3528 -3.3528 -3.2311 -3.2311 -3.1855 -3.1855 -3.1455 -3.1455 -2.9761 -2.9761 -2.8659 -2.8659 -2.8429 -2.8429 -2.6268 -2.6268 -2.5420 -2.5420 -2.3477 -2.3477 -2.2538 -2.2538 -2.1098 -2.1098 -2.0595 -2.0595 -1.9541 -1.9541 -1.9344 -1.9344 -1.8775 -1.8775 -1.8567 -1.8567 -1.6442 -1.6442 -1.5669 -1.5669 -1.4916 -1.4916 -1.4406 -1.4406 -1.3736 -1.3736 -1.3320 -1.3320 -1.1988 -1.1988 -1.1682 -1.1682 -1.1017 -1.1017 -1.0929 -1.0929 -0.9169 -0.9169 -0.9133 -0.9133 -0.8066 -0.8066 -0.7755 -0.7755 -0.7405 -0.7405 -0.6797 -0.6797 -0.6293 -0.6293 -0.6080 -0.6080 -0.4967 -0.4967 -0.4673 -0.4673 -0.4513 -0.4513 -0.4365 -0.4365 -0.4193 -0.4193 -0.3748 -0.3748 -0.3511 -0.3511 -0.3092 -0.3092 0.7456 0.7456 1.0322 1.0322 1.5176 1.5176 1.6265 1.6265 6.5052 6.5052 6.6095 6.6095 6.8039 6.8039 7.2453 7.2453 7.5656 7.5656 7.7178 7.7178 7.9457 7.9457 8.1506 8.1506 8.4807 8.4807 8.5082 8.5082 8.9072 8.9072 9.0254 9.0254 10.0109 10.0109 10.7479 10.7479 11.4038 11.4038 11.5524 11.5524 11.5755 11.5755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2285-0.2322 ( 23858 PWs) bands (ev): -46.9609 -46.9609 -46.9608 -46.9608 -46.9603 -46.9603 -46.9603 -46.9603 -21.0000 -21.0000 -20.9598 -20.9598 -20.9542 -20.9542 -20.9117 -20.9117 -20.4555 -20.4555 -20.4354 -20.4354 -20.4149 -20.4149 -20.3906 -20.3906 -19.8220 -19.8220 -19.7889 -19.7889 -19.7697 -19.7697 -19.7352 -19.7352 -19.6233 -19.6233 -19.6126 -19.6126 -19.5858 -19.5858 -19.5841 -19.5841 -18.9698 -18.9698 -18.9610 -18.9610 -18.9250 -18.9250 -18.9167 -18.9167 -18.8129 -18.8129 -18.8088 -18.8088 -18.7845 -18.7845 -18.7625 -18.7625 -18.7516 -18.7516 -18.7450 -18.7450 -18.7204 -18.7204 -18.7089 -18.7089 -6.7649 -6.7649 -6.5718 -6.5718 -6.2848 -6.2848 -6.1508 -6.1508 -3.4320 -3.4320 -3.3173 -3.3173 -3.2534 -3.2534 -3.1914 -3.1914 -3.1590 -3.1590 -2.9458 -2.9458 -2.8979 -2.8979 -2.8171 -2.8171 -2.6412 -2.6412 -2.5048 -2.5048 -2.3640 -2.3640 -2.3097 -2.3097 -2.0927 -2.0927 -2.0258 -2.0258 -1.9809 -1.9809 -1.9272 -1.9272 -1.8604 -1.8604 -1.8117 -1.8117 -1.7181 -1.7181 -1.6421 -1.6421 -1.4723 -1.4723 -1.4080 -1.4080 -1.3621 -1.3621 -1.3114 -1.3114 -1.1970 -1.1970 -1.1595 -1.1595 -1.1138 -1.1138 -1.0681 -1.0681 -0.9210 -0.9210 -0.8734 -0.8734 -0.8139 -0.8139 -0.7784 -0.7784 -0.7578 -0.7578 -0.6972 -0.6972 -0.6216 -0.6216 -0.6079 -0.6079 -0.5033 -0.5033 -0.4788 -0.4788 -0.4584 -0.4584 -0.4105 -0.4105 -0.3979 -0.3979 -0.3839 -0.3839 -0.3560 -0.3560 -0.3211 -0.3211 0.7464 0.7464 1.0166 1.0166 1.5020 1.5020 1.6482 1.6482 6.4476 6.4476 6.6686 6.6686 6.9034 6.9034 7.1386 7.1386 7.5385 7.5385 7.8169 7.8169 7.9678 7.9678 8.1305 8.1305 8.3134 8.3134 8.4799 8.4799 8.8967 8.8967 9.1695 9.1695 10.3411 10.3411 10.3811 10.3811 11.2536 11.2536 11.4180 11.4180 11.5941 11.5941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 23809 PWs) bands (ev): -46.9609 -46.9609 -46.9607 -46.9607 -46.9604 -46.9604 -46.9603 -46.9603 -21.0206 -21.0206 -20.9727 -20.9727 -20.9358 -20.9358 -20.8873 -20.8873 -20.4720 -20.4720 -20.4482 -20.4482 -20.3883 -20.3883 -20.3665 -20.3665 -19.8337 -19.8337 -19.8172 -19.8172 -19.7640 -19.7640 -19.7061 -19.7061 -19.6531 -19.6531 -19.6303 -19.6303 -19.5748 -19.5748 -19.5625 -19.5625 -18.9769 -18.9769 -18.9582 -18.9582 -18.9408 -18.9408 -18.9139 -18.9139 -18.8149 -18.8149 -18.8100 -18.8100 -18.7971 -18.7971 -18.7688 -18.7688 -18.7621 -18.7621 -18.7456 -18.7456 -18.7049 -18.7049 -18.6929 -18.6929 -6.7772 -6.7772 -6.4268 -6.4268 -6.3956 -6.3956 -6.1155 -6.1155 -3.4724 -3.4724 -3.3320 -3.3320 -3.2358 -3.2358 -3.1986 -3.1986 -3.1536 -3.1536 -3.0227 -3.0227 -2.7979 -2.7979 -2.7256 -2.7256 -2.5476 -2.5476 -2.4580 -2.4580 -2.3678 -2.3678 -2.3342 -2.3342 -2.1749 -2.1749 -2.0187 -2.0187 -1.9810 -1.9810 -1.9351 -1.9351 -1.9200 -1.9200 -1.7507 -1.7507 -1.6838 -1.6838 -1.5676 -1.5676 -1.5535 -1.5535 -1.4987 -1.4987 -1.4235 -1.4235 -1.3494 -1.3494 -1.2030 -1.2030 -1.1534 -1.1534 -1.1194 -1.1194 -1.0647 -1.0647 -0.9387 -0.9387 -0.8512 -0.8512 -0.8081 -0.8081 -0.7557 -0.7557 -0.7414 -0.7414 -0.7301 -0.7301 -0.6049 -0.6049 -0.5869 -0.5869 -0.5225 -0.5225 -0.5077 -0.5077 -0.4723 -0.4723 -0.4500 -0.4500 -0.4031 -0.4031 -0.3879 -0.3879 -0.3575 -0.3575 -0.2700 -0.2700 0.5327 0.5327 1.1926 1.1926 1.4507 1.4507 1.6695 1.6695 6.2638 6.2638 6.5100 6.5100 7.0877 7.0877 7.2635 7.2635 7.6780 7.6780 7.7744 7.7744 7.9552 7.9552 8.1865 8.1865 8.2445 8.2445 8.5061 8.5061 9.0328 9.0328 9.2489 9.2489 9.8749 9.8749 10.7937 10.7937 11.4208 11.4208 11.5473 11.5473 11.6706 11.6706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2157 ( 23832 PWs) bands (ev): -46.9609 -46.9609 -46.9607 -46.9607 -46.9603 -46.9603 -46.9603 -46.9603 -21.0017 -21.0017 -20.9608 -20.9608 -20.9526 -20.9526 -20.9115 -20.9115 -20.4491 -20.4491 -20.4245 -20.4245 -20.4072 -20.4072 -20.3835 -20.3835 -19.8179 -19.8179 -19.7953 -19.7953 -19.7815 -19.7815 -19.7406 -19.7406 -19.6316 -19.6316 -19.6152 -19.6152 -19.5918 -19.5918 -19.5784 -19.5784 -18.9673 -18.9673 -18.9564 -18.9564 -18.9392 -18.9392 -18.9150 -18.9150 -18.8126 -18.8126 -18.8028 -18.8028 -18.7869 -18.7869 -18.7677 -18.7677 -18.7568 -18.7568 -18.7409 -18.7409 -18.7228 -18.7228 -18.7080 -18.7080 -6.6912 -6.6912 -6.5018 -6.5018 -6.3554 -6.3554 -6.2007 -6.2007 -3.3977 -3.3977 -3.3102 -3.3102 -3.1971 -3.1971 -3.1598 -3.1598 -3.1415 -3.1415 -3.0011 -3.0011 -2.9076 -2.9076 -2.8013 -2.8013 -2.5598 -2.5598 -2.5179 -2.5179 -2.4219 -2.4219 -2.3827 -2.3827 -2.1141 -2.1141 -2.0499 -2.0499 -1.9043 -1.9043 -1.8603 -1.8603 -1.8438 -1.8438 -1.7084 -1.7084 -1.6872 -1.6872 -1.5993 -1.5993 -1.5431 -1.5431 -1.4818 -1.4818 -1.4390 -1.4390 -1.3647 -1.3647 -1.1728 -1.1728 -1.1397 -1.1397 -1.0828 -1.0828 -1.0773 -1.0773 -0.9510 -0.9510 -0.8395 -0.8395 -0.8162 -0.8162 -0.7834 -0.7834 -0.7607 -0.7607 -0.7101 -0.7101 -0.6883 -0.6883 -0.6177 -0.6177 -0.5752 -0.5752 -0.5190 -0.5190 -0.4663 -0.4663 -0.4316 -0.4316 -0.3894 -0.3894 -0.3790 -0.3790 -0.3682 -0.3682 -0.3067 -0.3067 0.7203 0.7203 1.0362 1.0362 1.5183 1.5183 1.6284 1.6284 6.4476 6.4476 6.6863 6.6863 6.9374 6.9374 7.1775 7.1775 7.5216 7.5216 7.6285 7.6285 7.9265 7.9265 8.1995 8.1995 8.3941 8.3941 8.5705 8.5705 8.8585 8.8585 9.0960 9.0960 10.1785 10.1785 10.5262 10.5262 11.5208 11.5208 11.6204 11.6204 11.8623 11.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2285-0.0166 ( 23838 PWs) bands (ev): -46.9609 -46.9609 -46.9607 -46.9607 -46.9604 -46.9604 -46.9603 -46.9603 -21.0169 -21.0169 -20.9784 -20.9784 -20.9312 -20.9312 -20.8948 -20.8948 -20.4669 -20.4669 -20.4482 -20.4482 -20.3828 -20.3828 -20.3655 -20.3655 -19.8406 -19.8406 -19.8105 -19.8105 -19.7510 -19.7510 -19.7204 -19.7204 -19.6516 -19.6516 -19.6413 -19.6413 -19.5755 -19.5755 -19.5625 -19.5625 -18.9781 -18.9781 -18.9584 -18.9584 -18.9395 -18.9395 -18.9118 -18.9118 -18.8155 -18.8155 -18.8103 -18.8103 -18.7973 -18.7973 -18.7685 -18.7685 -18.7608 -18.7608 -18.7439 -18.7439 -18.7046 -18.7046 -18.6925 -18.6925 -6.7932 -6.7932 -6.4285 -6.4285 -6.4079 -6.4079 -6.0768 -6.0768 -3.4811 -3.4811 -3.3597 -3.3597 -3.2599 -3.2599 -3.1966 -3.1966 -3.1343 -3.1343 -3.0072 -3.0072 -2.7802 -2.7802 -2.7240 -2.7240 -2.5828 -2.5828 -2.4538 -2.4538 -2.3406 -2.3406 -2.2364 -2.2364 -2.1303 -2.1303 -2.0359 -2.0359 -1.9975 -1.9975 -1.9531 -1.9531 -1.8986 -1.8986 -1.8234 -1.8234 -1.7401 -1.7401 -1.6666 -1.6666 -1.5116 -1.5116 -1.4590 -1.4590 -1.4265 -1.4265 -1.3445 -1.3445 -1.1946 -1.1946 -1.1564 -1.1564 -1.1075 -1.1075 -1.0682 -1.0682 -0.9112 -0.9112 -0.8506 -0.8506 -0.8220 -0.8220 -0.8062 -0.8062 -0.7609 -0.7609 -0.7365 -0.7365 -0.5762 -0.5762 -0.5649 -0.5649 -0.5594 -0.5594 -0.5076 -0.5076 -0.4825 -0.4825 -0.4410 -0.4410 -0.4256 -0.4256 -0.3946 -0.3946 -0.3335 -0.3335 -0.2828 -0.2828 0.7072 0.7072 1.2399 1.2399 1.3584 1.3584 1.6372 1.6372 6.2163 6.2163 6.5001 6.5001 6.9836 6.9836 7.2926 7.2926 7.5785 7.5785 7.7144 7.7144 8.0461 8.0461 8.2139 8.2139 8.3372 8.3372 8.6285 8.6285 9.0853 9.0853 9.2556 9.2556 10.0882 10.0882 10.8943 10.8943 11.2568 11.2568 11.3718 11.3718 11.5743 11.5743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2285 0.1991 ( 23853 PWs) bands (ev): -46.9609 -46.9609 -46.9607 -46.9607 -46.9603 -46.9603 -46.9603 -46.9603 -20.9985 -20.9985 -20.9592 -20.9592 -20.9544 -20.9544 -20.9193 -20.9193 -20.4442 -20.4442 -20.4233 -20.4233 -20.4007 -20.4007 -20.3845 -20.3845 -19.8199 -19.8199 -19.7919 -19.7919 -19.7738 -19.7738 -19.7504 -19.7504 -19.6360 -19.6360 -19.6227 -19.6227 -19.5892 -19.5892 -19.5798 -19.5798 -18.9686 -18.9686 -18.9574 -18.9574 -18.9369 -18.9369 -18.9129 -18.9129 -18.8129 -18.8129 -18.8040 -18.8040 -18.7867 -18.7867 -18.7669 -18.7669 -18.7562 -18.7562 -18.7397 -18.7397 -18.7223 -18.7223 -18.7071 -18.7071 -6.7036 -6.7036 -6.5353 -6.5353 -6.3404 -6.3404 -6.1612 -6.1612 -3.4162 -3.4162 -3.3395 -3.3395 -3.2097 -3.2097 -3.1666 -3.1666 -3.1312 -3.1312 -2.9756 -2.9756 -2.8829 -2.8829 -2.8068 -2.8068 -2.5731 -2.5731 -2.5306 -2.5306 -2.4165 -2.4165 -2.3018 -2.3018 -2.0386 -2.0386 -2.0159 -2.0159 -1.9374 -1.9374 -1.8970 -1.8970 -1.8624 -1.8624 -1.8218 -1.8218 -1.6519 -1.6519 -1.5780 -1.5780 -1.5508 -1.5508 -1.4723 -1.4723 -1.4397 -1.4397 -1.4000 -1.4000 -1.2038 -1.2038 -1.1341 -1.1341 -1.0991 -1.0991 -1.0606 -1.0606 -0.9202 -0.9202 -0.8703 -0.8703 -0.8313 -0.8313 -0.7977 -0.7977 -0.7734 -0.7734 -0.7185 -0.7185 -0.6689 -0.6689 -0.6407 -0.6407 -0.5255 -0.5255 -0.5006 -0.5006 -0.4838 -0.4838 -0.4398 -0.4398 -0.4042 -0.4042 -0.3928 -0.3928 -0.3416 -0.3416 -0.3192 -0.3192 0.8369 0.8369 1.1025 1.1025 1.4553 1.4553 1.5856 1.5856 6.4184 6.4184 6.6751 6.6751 6.8781 6.8781 7.1081 7.1081 7.4267 7.4267 7.5463 7.5463 8.1395 8.1395 8.1937 8.1937 8.4863 8.4863 8.6033 8.6033 9.0176 9.0176 9.1493 9.1493 10.1451 10.1451 10.6968 10.6968 11.4913 11.4913 11.7402 11.7402 11.8200 11.8200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2285-0.2322 ( 23849 PWs) bands (ev): -46.9609 -46.9609 -46.9607 -46.9607 -46.9603 -46.9603 -46.9603 -46.9603 -20.9973 -20.9973 -20.9608 -20.9608 -20.9559 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-0.8647 -0.8048 -0.8048 -0.7866 -0.7866 -0.7538 -0.7538 -0.7348 -0.7348 -0.6904 -0.6904 -0.6600 -0.6600 -0.5319 -0.5319 -0.4806 -0.4806 -0.4651 -0.4651 -0.4506 -0.4506 -0.4156 -0.4156 -0.3755 -0.3755 -0.3614 -0.3614 -0.3196 -0.3196 0.8400 0.8400 1.0892 1.0892 1.4475 1.4475 1.5994 1.5994 6.4095 6.4095 6.6625 6.6625 6.9218 6.9218 7.1152 7.1152 7.4343 7.4343 7.5166 7.5166 8.0563 8.0563 8.3396 8.3396 8.4038 8.4038 8.6717 8.6717 8.8518 8.8518 9.2373 9.2373 10.3578 10.3578 10.5227 10.5227 11.3659 11.3659 11.7360 11.7360 11.7967 11.7967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 23830 PWs) bands (ev): -46.9607 -46.9607 -46.9605 -46.9605 -46.9605 -46.9605 -46.9604 -46.9604 -21.0096 -21.0096 -20.9919 -20.9919 -20.9222 -20.9222 -20.9039 -20.9039 -20.4442 -20.4442 -20.4355 -20.4355 -20.3643 -20.3643 -20.3559 -20.3559 -19.8148 -19.8148 -19.7988 -19.7988 -19.7756 -19.7756 -19.7639 -19.7639 -19.6764 -19.6764 -19.6667 -19.6667 -19.5595 -19.5595 -19.5561 -19.5561 -18.9737 -18.9737 -18.9632 -18.9632 -18.9391 -18.9391 -18.9234 -18.9234 -18.8130 -18.8130 -18.8115 -18.8115 -18.7898 -18.7898 -18.7783 -18.7783 -18.7624 -18.7624 -18.7549 -18.7549 -18.6949 -18.6949 -18.6899 -18.6899 -6.6661 -6.6661 -6.5326 -6.5326 -6.2823 -6.2823 -6.1733 -6.1733 -3.4281 -3.4281 -3.3765 -3.3765 -3.1501 -3.1501 -3.0996 -3.0996 -3.0695 -3.0695 -3.0336 -3.0336 -2.8458 -2.8458 -2.7768 -2.7768 -2.5162 -2.5162 -2.4972 -2.4972 -2.4438 -2.4438 -2.3946 -2.3946 -2.0914 -2.0914 -2.0421 -2.0421 -1.9756 -1.9756 -1.8794 -1.8794 -1.8119 -1.8119 -1.6861 -1.6861 -1.6639 -1.6639 -1.6281 -1.6281 -1.5628 -1.5628 -1.5562 -1.5562 -1.3616 -1.3616 -1.3520 -1.3520 -1.2169 -1.2169 -1.1972 -1.1972 -1.1602 -1.1602 -1.1150 -1.1150 -0.9106 -0.9106 -0.9034 -0.9034 -0.8684 -0.8684 -0.8485 -0.8485 -0.7954 -0.7954 -0.7879 -0.7879 -0.6082 -0.6082 -0.5740 -0.5740 -0.5463 -0.5463 -0.5052 -0.5052 -0.4651 -0.4651 -0.4536 -0.4536 -0.4473 -0.4473 -0.4158 -0.4158 -0.3520 -0.3520 -0.3145 -0.3145 0.8523 0.8523 1.1875 1.1875 1.3627 1.3627 1.5446 1.5446 6.3276 6.3276 6.4991 6.4991 6.8556 6.8556 6.9544 6.9544 7.7128 7.7128 7.8547 7.8547 8.0423 8.0423 8.3191 8.3191 8.5439 8.5439 8.5888 8.5888 8.9859 8.9859 9.0751 9.0751 10.5060 10.5060 10.8624 10.8624 11.0289 11.0289 11.5720 11.5720 11.6824 11.6824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2157 ( 23824 PWs) bands (ev): -46.9607 -46.9607 -46.9606 -46.9606 -46.9605 -46.9605 -46.9604 -46.9604 -20.9903 -20.9903 -20.9730 -20.9730 -20.9459 -20.9459 -20.9283 -20.9283 -20.4219 -20.4219 -20.4129 -20.4129 -20.3817 -20.3817 -20.3727 -20.3727 -19.8069 -19.8069 -19.7926 -19.7926 -19.7862 -19.7862 -19.7735 -19.7735 -19.6539 -19.6539 -19.6434 -19.6434 -19.5877 -19.5877 -19.5807 -19.5807 -18.9637 -18.9637 -18.9541 -18.9541 -18.9427 -18.9427 -18.9252 -18.9252 -18.8043 -18.8043 -18.7980 -18.7980 -18.7893 -18.7893 -18.7804 -18.7804 -18.7542 -18.7542 -18.7465 -18.7465 -18.7156 -18.7156 -18.7077 -18.7077 -6.5799 -6.5799 -6.4527 -6.4527 -6.3874 -6.3874 -6.2722 -6.2722 -3.3510 -3.3510 -3.3013 -3.3013 -3.1609 -3.1609 -3.1070 -3.1070 -3.0513 -3.0513 -3.0279 -3.0279 -2.8772 -2.8772 -2.8102 -2.8102 -2.5654 -2.5654 -2.5367 -2.5367 -2.5132 -2.5132 -2.4608 -2.4608 -2.0007 -2.0007 -1.9628 -1.9628 -1.8969 -1.8969 -1.8496 -1.8496 -1.8061 -1.8061 -1.7302 -1.7302 -1.7098 -1.7098 -1.6723 -1.6723 -1.5108 -1.5108 -1.4893 -1.4893 -1.4276 -1.4276 -1.3789 -1.3789 -1.1925 -1.1925 -1.1437 -1.1437 -1.1293 -1.1293 -1.1135 -1.1135 -0.9320 -0.9320 -0.9094 -0.9094 -0.8715 -0.8715 -0.8227 -0.8227 -0.7722 -0.7722 -0.7477 -0.7477 -0.6905 -0.6905 -0.6311 -0.6311 -0.5622 -0.5622 -0.5147 -0.5147 -0.4819 -0.4819 -0.4542 -0.4542 -0.4283 -0.4283 -0.4077 -0.4077 -0.3800 -0.3800 -0.3526 -0.3526 0.9834 0.9834 1.2070 1.2070 1.3135 1.3135 1.4648 1.4648 6.4928 6.4928 6.6395 6.6395 6.8300 6.8300 6.9226 6.9226 7.5784 7.5784 7.7610 7.7610 7.9813 7.9813 8.1608 8.1608 8.4792 8.4792 8.6492 8.6492 8.9955 8.9955 9.2147 9.2147 10.5451 10.5451 10.6976 10.6976 10.9463 10.9463 11.1928 11.1928 12.1878 12.1878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2285-0.0166 ( 23820 PWs) bands (ev): -46.9607 -46.9607 -46.9605 -46.9605 -46.9605 -46.9605 -46.9604 -46.9604 -21.0085 -21.0085 -20.9940 -20.9940 -20.9206 -20.9206 -20.9069 -20.9069 -20.4422 -20.4422 -20.4350 -20.4350 -20.3609 -20.3609 -20.3539 -20.3539 -19.8179 -19.8179 -19.8007 -19.8007 -19.7727 -19.7727 -19.7660 -19.7660 -19.6763 -19.6763 -19.6704 -19.6704 -19.5612 -19.5612 -19.5559 -19.5559 -18.9737 -18.9737 -18.9619 -18.9619 -18.9388 -18.9388 -18.9220 -18.9220 -18.8129 -18.8129 -18.8104 -18.8104 -18.7903 -18.7903 -18.7778 -18.7778 -18.7631 -18.7631 -18.7548 -18.7548 -18.6948 -18.6948 -18.6898 -18.6898 -6.6729 -6.6729 -6.5257 -6.5257 -6.2962 -6.2962 -6.1588 -6.1588 -3.4383 -3.4383 -3.3956 -3.3956 -3.2061 -3.2061 -3.1298 -3.1298 -3.0514 -3.0514 -3.0130 -3.0130 -2.7827 -2.7827 -2.7405 -2.7405 -2.5529 -2.5529 -2.5247 -2.5247 -2.3767 -2.3767 -2.3237 -2.3237 -2.0551 -2.0551 -2.0131 -2.0131 -1.9596 -1.9596 -1.8840 -1.8840 -1.8160 -1.8160 -1.7683 -1.7683 -1.6746 -1.6746 -1.6517 -1.6517 -1.5851 -1.5851 -1.5538 -1.5538 -1.4347 -1.4347 -1.3943 -1.3943 -1.2084 -1.2084 -1.1804 -1.1804 -1.1175 -1.1175 -1.0983 -1.0983 -0.9446 -0.9446 -0.9137 -0.9137 -0.8685 -0.8685 -0.8388 -0.8388 -0.8011 -0.8011 -0.7749 -0.7749 -0.5974 -0.5974 -0.5799 -0.5799 -0.5577 -0.5577 -0.5341 -0.5341 -0.4964 -0.4964 -0.4620 -0.4620 -0.4177 -0.4177 -0.3973 -0.3973 -0.3569 -0.3569 -0.3239 -0.3239 0.9365 0.9365 1.1797 1.1797 1.3852 1.3852 1.5378 1.5378 6.2405 6.2405 6.4786 6.4786 6.8289 6.8289 6.9100 6.9100 7.6717 7.6717 7.8261 7.8261 8.2316 8.2316 8.3633 8.3633 8.5097 8.5097 8.7549 8.7549 8.9885 8.9885 9.1495 9.1495 10.2913 10.2913 10.7070 10.7070 11.2265 11.2265 11.6409 11.6409 11.8918 11.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2285 0.1991 ( 23815 PWs) bands (ev): -46.9607 -46.9607 -46.9606 -46.9606 -46.9605 -46.9605 -46.9604 -46.9604 -20.9893 -20.9893 -20.9745 -20.9745 -20.9448 -20.9448 -20.9314 -20.9314 -20.4196 -20.4196 -20.4115 -20.4115 -20.3783 -20.3783 -20.3717 -20.3717 -19.8094 -19.8094 -19.7936 -19.7936 -19.7842 -19.7842 -19.7779 -19.7779 -19.6543 -19.6543 -19.6439 -19.6439 -19.5880 -19.5880 -19.5829 -19.5829 -18.9635 -18.9635 -18.9529 -18.9529 -18.9423 -18.9423 -18.9240 -18.9240 -18.8038 -18.8038 -18.7979 -18.7979 -18.7893 -18.7893 -18.7798 -18.7798 -18.7548 -18.7548 -18.7469 -18.7469 -18.7156 -18.7156 -18.7072 -18.7072 -6.5848 -6.5848 -6.4470 -6.4470 -6.4016 -6.4016 -6.2580 -6.2580 -3.3752 -3.3752 -3.3341 -3.3341 -3.1841 -3.1841 -3.1306 -3.1306 -3.0450 -3.0450 -3.0063 -3.0063 -2.8461 -2.8461 -2.7912 -2.7912 -2.5596 -2.5596 -2.5477 -2.5477 -2.4709 -2.4709 -2.3913 -2.3913 -1.9350 -1.9350 -1.9071 -1.9071 -1.8949 -1.8949 -1.8629 -1.8629 -1.8139 -1.8139 -1.7626 -1.7626 -1.7138 -1.7138 -1.6506 -1.6506 -1.5894 -1.5894 -1.5204 -1.5204 -1.5105 -1.5105 -1.4330 -1.4330 -1.1827 -1.1827 -1.1454 -1.1454 -1.0947 -1.0947 -1.0682 -1.0682 -0.9271 -0.9271 -0.9213 -0.9213 -0.8525 -0.8525 -0.8280 -0.8280 -0.8027 -0.8027 -0.7790 -0.7790 -0.6915 -0.6915 -0.6584 -0.6584 -0.5455 -0.5455 -0.5275 -0.5275 -0.4968 -0.4968 -0.4618 -0.4618 -0.4044 -0.4044 -0.3900 -0.3900 -0.3790 -0.3790 -0.3592 -0.3592 1.0407 1.0407 1.2361 1.2361 1.3114 1.3114 1.4584 1.4584 6.4493 6.4493 6.6546 6.6546 6.8043 6.8043 6.8619 6.8619 7.4558 7.4558 7.7004 7.7004 8.0056 8.0056 8.1980 8.1980 8.6817 8.6817 8.8178 8.8178 9.0499 9.0499 9.2253 9.2253 10.4211 10.4211 10.7637 10.7637 10.9670 10.9670 11.3595 11.3595 12.0853 12.0853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2285-0.2322 ( 23823 PWs) bands (ev): -46.9607 -46.9607 -46.9606 -46.9606 -46.9605 -46.9605 -46.9604 -46.9604 -20.9888 -20.9888 -20.9750 -20.9750 -20.9454 -20.9454 -20.9308 -20.9308 -20.4188 -20.4188 -20.4122 -20.4122 -20.3790 -20.3790 -20.3711 -20.3711 -19.8073 -19.8073 -19.7949 -19.7949 -19.7882 -19.7882 -19.7751 -19.7751 -19.6515 -19.6515 -19.6447 -19.6447 -19.5906 -19.5906 -19.5817 -19.5817 -18.9635 -18.9635 -18.9528 -18.9528 -18.9426 -18.9426 -18.9238 -18.9238 -18.8034 -18.8034 -18.7984 -18.7984 -18.7897 -18.7897 -18.7797 -18.7797 -18.7549 -18.7549 -18.7464 -18.7464 -18.7156 -18.7156 -18.7073 -18.7073 -6.5904 -6.5904 -6.4420 -6.4420 -6.3957 -6.3957 -6.2631 -6.2631 -3.3824 -3.3824 -3.3380 -3.3380 -3.1758 -3.1758 -3.1149 -3.1149 -3.0405 -3.0405 -3.0109 -3.0109 -2.8499 -2.8499 -2.8018 -2.8018 -2.5784 -2.5784 -2.5279 -2.5279 -2.4395 -2.4395 -2.4110 -2.4110 -1.9862 -1.9862 -1.9114 -1.9114 -1.8800 -1.8800 -1.8403 -1.8403 -1.8204 -1.8204 -1.7602 -1.7602 -1.7066 -1.7066 -1.6611 -1.6611 -1.5907 -1.5907 -1.5374 -1.5374 -1.4806 -1.4806 -1.4262 -1.4262 -1.1630 -1.1630 -1.1438 -1.1438 -1.1246 -1.1246 -1.0910 -1.0910 -0.9172 -0.9172 -0.8856 -0.8856 -0.8704 -0.8704 -0.8480 -0.8480 -0.7856 -0.7856 -0.7700 -0.7700 -0.6950 -0.6950 -0.6663 -0.6663 -0.5419 -0.5419 -0.4964 -0.4964 -0.4865 -0.4865 -0.4749 -0.4749 -0.4331 -0.4331 -0.4029 -0.4029 -0.3743 -0.3743 -0.3517 -0.3517 1.0479 1.0479 1.2354 1.2354 1.3077 1.3077 1.4594 1.4594 6.4297 6.4297 6.6154 6.6154 6.8126 6.8126 6.9160 6.9160 7.4827 7.4827 7.6516 7.6516 8.0166 8.0166 8.2074 8.2074 8.6386 8.6386 8.8900 8.8900 9.0339 9.0339 9.2402 9.2402 10.4125 10.4125 10.7261 10.7261 10.9306 10.9306 11.2968 11.2968 12.1049 12.1049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.8146 ev ! total energy = -1250.17138519 Ry Harris-Foulkes estimate = -1250.17138517 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -849.23680967 Ry hartree contribution = 509.03628464 Ry xc contribution = -262.54554975 Ry ewald contribution = -647.42531042 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 32 iterations Writing output data file NaSbF4.save init_run : 14.58s CPU 10.08s WALL ( 1 calls) electrons : 1595.91s CPU 1219.50s WALL ( 1 calls) Called by init_run: wfcinit : 12.36s CPU 8.43s WALL ( 1 calls) potinit : 0.37s CPU 0.35s WALL ( 1 calls) Called by electrons: c_bands : 1285.72s CPU 1056.21s WALL ( 32 calls) sum_band : 292.47s CPU 152.60s WALL ( 32 calls) v_of_rho : 0.82s CPU 0.42s WALL ( 33 calls) v_h : 0.08s CPU 0.03s WALL ( 33 calls) v_xc : 0.74s CPU 0.39s WALL ( 33 calls) newd : 15.52s CPU 9.50s WALL ( 33 calls) mix_rho : 1.15s CPU 0.59s WALL ( 32 calls) Called by c_bands: init_us_2 : 5.71s CPU 3.03s WALL ( 975 calls) cegterg : 1232.16s CPU 1027.90s WALL ( 480 calls) Called by sum_band: sum_band:bec : 13.28s CPU 6.73s WALL ( 480 calls) addusdens : 10.50s CPU 7.28s WALL ( 32 calls) Called by *egterg: h_psi : 742.38s CPU 547.42s WALL ( 2065 calls) s_psi : 67.70s CPU 67.33s WALL ( 2065 calls) g_psi : 2.45s CPU 2.56s WALL ( 1570 calls) cdiaghg : 193.86s CPU 196.56s WALL ( 2050 calls) cegterg:over : 83.57s CPU 83.55s WALL ( 1570 calls) cegterg:upda : 67.87s CPU 67.99s WALL ( 1570 calls) cegterg:last : 28.54s CPU 28.54s WALL ( 510 calls) cdiaghg:chol : 12.75s CPU 13.22s WALL ( 2050 calls) cdiaghg:inve : 10.08s CPU 10.10s WALL ( 2050 calls) cdiaghg:para : 18.96s CPU 19.30s WALL ( 4100 calls) Called by h_psi: h_psi:vloc : 612.07s CPU 418.16s WALL ( 2065 calls) h_psi:vnl : 123.76s CPU 123.75s WALL ( 2065 calls) add_vuspsi : 61.89s CPU 62.14s WALL ( 2065 calls) General routines calbec : 119.72s CPU 91.01s WALL ( 2545 calls) fft : 2.51s CPU 1.28s WALL ( 1007 calls) ffts : 0.71s CPU 0.37s WALL ( 260 calls) fftw : 766.53s CPU 487.98s WALL ( 1414240 calls) interpolate : 1.27s CPU 0.66s WALL ( 260 calls) Parallel routines fft_scatter : 213.75s CPU 162.02s WALL ( 1415507 calls) PWSCF : 27m 1.88s CPU 20m57.50s WALL This run was terminated on: 0:54:10 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=