Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23:18:22 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), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 32 9 2063 2063 293 Max 34 34 10 2068 2068 305 Sum 2335 2335 649 148723 148723 21471 bravais-lattice index = 14 lattice parameter (alat) = 10.2555 a.u. unit-cell volume = 1538.2911 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 3 number of electrons = 186.00 number of Kohn-Sham states= 224 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 10.255543 celldm(2)= 1.000000 celldm(3)= 1.646766 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.646766 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.607251 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 3 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 Hf 12.00 178.49000 Hf( 1.00) Mn 15.00 54.93800 Mn( 1.00) Sn 14.00 118.71000 Sn( 1.00) 24 Sym. Ops., with inversion, found 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2024169), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2024169), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2024169), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2024169), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2024169), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2024169), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2024169), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 148723 G-vectors FFT dimensions: ( 60, 60, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.79 Mb ( 524, 224) NL pseudopotentials 1.77 Mb ( 262, 442) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2066) G-vector shells 0.01 Mb ( 1019) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.16 Mb ( 524, 896) Each subspace H/S matrix 0.34 Mb ( 149, 149) Each matrix 3.02 Mb ( 442, 2, 224) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 185.98849, renormalised to 186.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 10.7 secs per-process dynamical memory: 78.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.64E-04, avg # of iterations = 1.1 total cpu time spent up to now is 48.9 secs total energy = -2331.01617929 Ry Harris-Foulkes estimate = -2332.35390110 Ry estimated scf accuracy < 1.81524718 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-04, avg # of iterations = 3.6 total cpu time spent up to now is 75.7 secs total energy = -2330.85495367 Ry Harris-Foulkes estimate = -2332.04876543 Ry estimated scf accuracy < 2.46902284 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-04, avg # of iterations = 4.2 total cpu time spent up to now is 100.1 secs total energy = -2331.20533513 Ry Harris-Foulkes estimate = -2332.16592846 Ry estimated scf accuracy < 4.04364860 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-04, avg # of iterations = 5.1 total cpu time spent up to now is 124.8 secs total energy = -2331.60091023 Ry Harris-Foulkes estimate = -2331.71367058 Ry estimated scf accuracy < 0.32548569 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 3.0 total cpu time spent up to now is 145.5 secs total energy = -2331.63522109 Ry Harris-Foulkes estimate = -2331.68594728 Ry estimated scf accuracy < 0.30526679 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 1.4 total cpu time spent up to now is 162.1 secs total energy = -2331.65494497 Ry Harris-Foulkes estimate = -2331.65793206 Ry estimated scf accuracy < 0.01138260 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-06, avg # of iterations = 5.8 total cpu time spent up to now is 190.6 secs total energy = -2331.65696236 Ry Harris-Foulkes estimate = -2331.65728661 Ry estimated scf accuracy < 0.00111564 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-07, avg # of iterations = 2.0 total cpu time spent up to now is 209.0 secs total energy = -2331.65706024 Ry Harris-Foulkes estimate = -2331.65720821 Ry estimated scf accuracy < 0.00060005 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-07, avg # of iterations = 1.4 total cpu time spent up to now is 225.5 secs total energy = -2331.65712244 Ry Harris-Foulkes estimate = -2331.65713090 Ry estimated scf accuracy < 0.00003135 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 3.1 total cpu time spent up to now is 246.6 secs total energy = -2331.65712846 Ry Harris-Foulkes estimate = -2331.65712961 Ry estimated scf accuracy < 0.00000551 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-09, avg # of iterations = 2.0 total cpu time spent up to now is 264.5 secs total energy = -2331.65712875 Ry Harris-Foulkes estimate = -2331.65712892 Ry estimated scf accuracy < 0.00000056 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-10, avg # of iterations = 3.0 total cpu time spent up to now is 286.2 secs total energy = -2331.65712886 Ry Harris-Foulkes estimate = -2331.65712889 Ry estimated scf accuracy < 0.00000016 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-11, avg # of iterations = 2.0 total cpu time spent up to now is 304.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18595 PWs) bands (ev): -63.1484 -63.1484 -63.1414 -63.1414 -63.1176 -63.1176 -63.1176 -63.1176 -63.1153 -63.1153 -63.1153 -63.1153 -47.4098 -47.4098 -32.9525 -32.9525 -32.9523 -32.9523 -32.9360 -32.9360 -32.9359 -32.9359 -32.8637 -32.8637 -32.8633 -32.8633 -31.8227 -31.8227 -31.8224 -31.8224 -31.7996 -31.7996 -31.7994 -31.7994 -31.6797 -31.6797 -31.6795 -31.6795 -31.6442 -31.6442 -31.6441 -31.6441 -31.6322 -31.6322 -31.6311 -31.6311 -31.6064 -31.6064 -31.6063 -31.6063 -21.7002 -21.7002 -13.9570 -13.9570 -13.9540 -13.9540 -6.5782 -6.5782 -6.5224 -6.5224 -6.5050 -6.5050 -6.4759 -6.4759 -6.4753 -6.4753 -6.4427 -6.4427 -6.4215 -6.4215 -6.4163 -6.4163 -6.3718 -6.3718 -6.3359 -6.3359 -6.3352 -6.3352 -6.3250 -6.3250 -5.5771 -5.5771 -5.5047 -5.5047 -5.4884 -5.4884 -5.4855 -5.4855 -5.4562 -5.4562 -5.4471 -5.4471 -5.4262 -5.4262 -5.4213 -5.4213 -5.4108 -5.4108 -5.4073 -5.4073 -5.3828 -5.3828 -5.3617 -5.3617 -5.3595 -5.3595 -5.3195 -5.3195 -5.2992 -5.2992 -5.2781 -5.2781 -5.2764 -5.2764 -5.2707 -5.2707 4.2090 4.2090 5.4914 5.4914 7.0685 7.0685 8.5085 8.5085 9.4588 9.4588 10.0433 10.0433 10.7505 10.7505 10.8946 10.8946 11.0628 11.0628 12.0564 12.0564 12.0877 12.0877 12.1507 12.1507 12.2793 12.2793 12.5083 12.5083 12.7616 12.7616 12.7713 12.7713 13.0393 13.0393 13.2428 13.2428 13.2714 13.2714 13.2755 13.2755 13.4969 13.4969 13.5029 13.5029 13.6052 13.6052 13.6222 13.6222 13.6425 13.6425 13.6432 13.6432 13.7439 13.7439 13.8176 13.8176 13.8333 13.8333 14.9503 14.9503 14.9605 14.9605 15.3959 15.3959 15.4205 15.4205 15.4324 15.4324 15.4404 15.4404 15.4792 15.4792 15.4836 15.4836 15.5397 15.5397 15.5601 15.5601 15.5832 15.5832 15.6231 15.6231 15.8856 15.8856 16.5352 16.5352 16.6258 16.6258 16.6379 16.6379 16.9299 16.9299 16.9478 16.9478 16.9724 16.9724 17.7035 17.7035 17.9182 17.9182 18.0265 18.0265 18.2901 18.2901 18.5217 18.5217 18.9165 18.9165 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9389 0.9389 0.7151 0.7151 0.5124 0.5124 0.3687 0.3687 0.0327 0.0327 0.0238 0.0238 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2024 ( 18672 PWs) bands (ev): -63.1477 -63.1477 -63.1472 -63.1472 -63.1188 -63.1188 -63.1188 -63.1188 -63.1175 -63.1175 -63.1175 -63.1175 -47.4098 -47.4098 -32.9525 -32.9525 -32.9524 -32.9524 -32.9360 -32.9360 -32.9359 -32.9359 -32.8636 -32.8636 -32.8634 -32.8634 -31.8227 -31.8227 -31.8225 -31.8225 -31.7996 -31.7996 -31.7995 -31.7995 -31.6797 -31.6797 -31.6796 -31.6796 -31.6442 -31.6442 -31.6441 -31.6441 -31.6320 -31.6320 -31.6315 -31.6315 -31.6064 -31.6064 -31.6063 -31.6063 -21.7002 -21.7002 -13.9570 -13.9570 -13.9540 -13.9540 -6.5782 -6.5782 -6.5224 -6.5224 -6.5050 -6.5050 -6.4755 -6.4755 -6.4749 -6.4749 -6.4427 -6.4427 -6.4219 -6.4219 -6.4167 -6.4167 -6.3672 -6.3672 -6.3395 -6.3395 -6.3354 -6.3354 -6.3249 -6.3249 -5.5771 -5.5771 -5.5048 -5.5048 -5.4886 -5.4886 -5.4850 -5.4850 -5.4555 -5.4555 -5.4469 -5.4469 -5.4268 -5.4268 -5.4210 -5.4210 -5.4113 -5.4113 -5.4080 -5.4080 -5.3833 -5.3833 -5.3600 -5.3600 -5.3568 -5.3568 -5.3194 -5.3194 -5.2988 -5.2988 -5.2818 -5.2818 -5.2782 -5.2782 -5.2704 -5.2704 4.3952 4.3952 5.0458 5.0458 7.4959 7.4959 8.5908 8.5908 9.5494 9.5494 9.8764 9.8764 10.5328 10.5328 11.0240 11.0240 11.1901 11.1901 11.4436 11.4436 12.0797 12.0797 12.0827 12.0827 12.2650 12.2650 12.2893 12.2893 12.4485 12.4485 13.1703 13.1703 13.2161 13.2161 13.2681 13.2681 13.2993 13.2993 13.3739 13.3739 13.4865 13.4865 13.4970 13.4970 13.5698 13.5698 13.6030 13.6030 13.6268 13.6268 13.7273 13.7273 13.7633 13.7633 13.8208 13.8208 13.8436 13.8436 15.3172 15.3172 15.3461 15.3461 15.4091 15.4091 15.4371 15.4371 15.5002 15.5002 15.5039 15.5039 15.5243 15.5243 15.5297 15.5297 15.5488 15.5488 15.5566 15.5566 15.5820 15.5820 15.6010 15.6010 15.8290 15.8290 16.5169 16.5169 16.5694 16.5694 16.6207 16.6207 16.6310 16.6310 16.9650 16.9650 17.3201 17.3201 17.4950 17.4950 17.6648 17.6648 17.7460 17.7460 18.2831 18.2831 18.3584 18.3584 18.6887 18.6887 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9983 0.9983 0.8538 0.8538 0.4261 0.4261 0.0071 0.0071 0.0055 0.0055 0.0012 0.0012 0.0008 0.0008 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 18597 PWs) bands (ev): -63.1449 -63.1449 -63.1398 -63.1398 -63.1207 -63.1207 -63.1170 -63.1170 -63.1170 -63.1170 -63.1162 -63.1162 -47.4098 -47.4098 -32.9490 -32.9490 -32.9488 -32.9488 -32.9335 -32.9335 -32.9334 -32.9334 -32.8679 -32.8679 -32.8676 -32.8676 -31.8185 -31.8185 -31.8182 -31.8182 -31.7957 -31.7957 -31.7956 -31.7956 -31.6876 -31.6876 -31.6874 -31.6874 -31.6433 -31.6433 -31.6432 -31.6432 -31.6328 -31.6328 -31.6318 -31.6318 -31.6090 -31.6090 -31.6089 -31.6089 -21.7002 -21.7002 -13.9570 -13.9570 -13.9541 -13.9541 -6.5763 -6.5763 -6.5278 -6.5278 -6.5033 -6.5033 -6.4750 -6.4750 -6.4746 -6.4746 -6.4504 -6.4504 -6.4195 -6.4195 -6.4162 -6.4162 -6.3718 -6.3718 -6.3360 -6.3360 -6.3339 -6.3339 -6.3246 -6.3246 -5.5754 -5.5754 -5.5044 -5.5044 -5.5003 -5.5003 -5.4810 -5.4810 -5.4513 -5.4513 -5.4438 -5.4438 -5.4317 -5.4317 -5.4202 -5.4202 -5.4195 -5.4195 -5.3971 -5.3971 -5.3762 -5.3762 -5.3615 -5.3615 -5.3598 -5.3598 -5.3200 -5.3200 -5.2973 -5.2973 -5.2798 -5.2798 -5.2771 -5.2771 -5.2703 -5.2703 4.4108 4.4108 5.6698 5.6698 7.2486 7.2486 8.2984 8.2984 8.8842 8.8842 9.2279 9.2279 10.6431 10.6431 10.8026 10.8026 11.4158 11.4158 11.8090 11.8090 11.8680 11.8680 12.1130 12.1130 12.4504 12.4504 12.6514 12.6514 12.7377 12.7377 12.9395 12.9395 13.0136 13.0136 13.2506 13.2506 13.3410 13.3410 13.4445 13.4445 13.5090 13.5090 13.6421 13.6421 13.6477 13.6477 13.6891 13.6891 13.6918 13.6918 13.7297 13.7297 13.8323 13.8323 13.9112 13.9112 13.9814 13.9814 14.9714 14.9714 14.9878 14.9878 15.3107 15.3107 15.4112 15.4112 15.4371 15.4371 15.4452 15.4452 15.4581 15.4581 15.4918 15.4918 15.5312 15.5312 15.5831 15.5831 15.6014 15.6014 15.6813 15.6813 15.8511 15.8511 16.5598 16.5598 16.5888 16.5888 16.7437 16.7437 16.8049 16.8049 16.8602 16.8602 17.2170 17.2170 17.6111 17.6111 17.8457 17.8457 18.2681 18.2681 18.3317 18.3317 18.6140 18.6140 19.0281 19.0281 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8327 0.8327 0.4272 0.4272 0.2908 0.2908 0.1374 0.1374 0.0131 0.0131 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.2024 ( 18618 PWs) bands (ev): -63.1442 -63.1442 -63.1430 -63.1430 -63.1194 -63.1194 -63.1179 -63.1179 -63.1174 -63.1174 -63.1172 -63.1172 -47.4098 -47.4098 -32.9490 -32.9490 -32.9488 -32.9488 -32.9335 -32.9335 -32.9334 -32.9334 -32.8679 -32.8679 -32.8677 -32.8677 -31.8184 -31.8184 -31.8183 -31.8183 -31.7957 -31.7957 -31.7956 -31.7956 -31.6875 -31.6875 -31.6875 -31.6875 -31.6432 -31.6432 -31.6432 -31.6432 -31.6326 -31.6326 -31.6321 -31.6321 -31.6090 -31.6090 -31.6089 -31.6089 -21.7003 -21.7003 -13.9570 -13.9570 -13.9541 -13.9541 -6.5763 -6.5763 -6.5278 -6.5278 -6.5033 -6.5033 -6.4746 -6.4746 -6.4743 -6.4743 -6.4505 -6.4505 -6.4198 -6.4198 -6.4164 -6.4164 -6.3672 -6.3672 -6.3397 -6.3397 -6.3340 -6.3340 -6.3246 -6.3246 -5.5754 -5.5754 -5.5044 -5.5044 -5.5004 -5.5004 -5.4807 -5.4807 -5.4508 -5.4508 -5.4431 -5.4431 -5.4325 -5.4325 -5.4210 -5.4210 -5.4189 -5.4189 -5.3976 -5.3976 -5.3767 -5.3767 -5.3601 -5.3601 -5.3567 -5.3567 -5.3200 -5.3200 -5.2971 -5.2971 -5.2833 -5.2833 -5.2789 -5.2789 -5.2702 -5.2702 4.5937 4.5937 5.2399 5.2399 7.6200 7.6200 8.4129 8.4129 8.8858 8.8858 9.2380 9.2380 10.4094 10.4094 10.9837 10.9837 11.3027 11.3027 11.4831 11.4831 11.7399 11.7399 11.7919 11.7919 12.4439 12.4439 12.6510 12.6510 13.0259 13.0259 13.0885 13.0885 13.2207 13.2207 13.2648 13.2648 13.2986 13.2986 13.3819 13.3819 13.4704 13.4704 13.5429 13.5429 13.5864 13.5864 13.6505 13.6505 13.7345 13.7345 13.8227 13.8227 13.8560 13.8560 13.9280 13.9280 14.2165 14.2165 15.2082 15.2082 15.2598 15.2598 15.3556 15.3556 15.3938 15.3938 15.4678 15.4678 15.4937 15.4937 15.5001 15.5001 15.5284 15.5284 15.5634 15.5634 15.5765 15.5765 15.5910 15.5910 15.7002 15.7002 15.8799 15.8799 16.4775 16.4775 16.5013 16.5013 16.5552 16.5552 16.6200 16.6200 16.9300 16.9300 17.2622 17.2622 17.6230 17.6230 17.7401 17.7401 17.7759 17.7759 18.0455 18.0455 18.2014 18.2014 18.5744 18.5744 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9471 0.9471 0.0721 0.0721 0.0115 0.0115 0.0072 0.0072 0.0009 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 18575 PWs) bands (ev): -63.1392 -63.1392 -63.1362 -63.1362 -63.1221 -63.1221 -63.1219 -63.1219 -63.1177 -63.1177 -63.1152 -63.1152 -47.4098 -47.4098 -32.9439 -32.9439 -32.9437 -32.9437 -32.9237 -32.9237 -32.9237 -32.9237 -32.8793 -32.8793 -32.8791 -32.8791 -31.8121 -31.8121 -31.8119 -31.8119 -31.7810 -31.7810 -31.7810 -31.7810 -31.7086 -31.7086 -31.7084 -31.7084 -31.6409 -31.6409 -31.6407 -31.6407 -31.6332 -31.6332 -31.6327 -31.6327 -31.6150 -31.6150 -31.6149 -31.6149 -21.7003 -21.7003 -13.9572 -13.9572 -13.9543 -13.9543 -6.5707 -6.5707 -6.5399 -6.5399 -6.4982 -6.4982 -6.4741 -6.4741 -6.4727 -6.4727 -6.4673 -6.4673 -6.4166 -6.4166 -6.4154 -6.4154 -6.3719 -6.3719 -6.3358 -6.3358 -6.3311 -6.3311 -6.3243 -6.3243 -5.5695 -5.5695 -5.5226 -5.5226 -5.5009 -5.5009 -5.4709 -5.4709 -5.4588 -5.4588 -5.4519 -5.4519 -5.4315 -5.4315 -5.4149 -5.4149 -5.4073 -5.4073 -5.3915 -5.3915 -5.3695 -5.3695 -5.3612 -5.3612 -5.3576 -5.3576 -5.3204 -5.3204 -5.2938 -5.2938 -5.2831 -5.2831 -5.2781 -5.2781 -5.2712 -5.2712 5.0071 5.0071 6.1713 6.1713 7.2530 7.2530 7.7318 7.7318 7.9949 7.9949 8.6748 8.6748 10.1532 10.1532 10.4789 10.4789 11.0401 11.0401 11.6448 11.6448 12.0835 12.0835 12.1290 12.1290 12.2428 12.2428 12.5701 12.5701 12.6377 12.6377 12.8954 12.8954 13.0790 13.0790 13.3423 13.3423 13.6247 13.6247 13.6756 13.6756 13.6987 13.6987 13.7397 13.7397 13.7586 13.7586 13.9637 13.9637 13.9819 13.9819 14.0313 14.0313 14.1698 14.1698 14.2279 14.2279 14.3048 14.3048 14.8311 14.8311 14.9682 14.9682 15.0741 15.0741 15.1282 15.1282 15.2668 15.2668 15.3632 15.3632 15.4502 15.4502 15.5331 15.5331 15.5875 15.5875 15.6066 15.6066 15.6214 15.6214 15.7239 15.7239 15.8605 15.8605 16.3322 16.3322 16.6212 16.6212 16.6555 16.6555 16.9238 16.9238 17.4034 17.4034 17.4810 17.4810 18.1179 18.1179 18.1343 18.1343 18.1878 18.1878 18.5874 18.5874 18.7500 18.7500 19.1936 19.1936 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9941 0.9941 0.2210 0.2210 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.2024 ( 18594 PWs) bands (ev): -63.1388 -63.1388 -63.1373 -63.1373 -63.1226 -63.1226 -63.1216 -63.1216 -63.1179 -63.1179 -63.1171 -63.1171 -47.4098 -47.4098 -32.9439 -32.9439 -32.9438 -32.9438 -32.9237 -32.9237 -32.9237 -32.9237 -32.8792 -32.8792 -32.8791 -32.8791 -31.8121 -31.8121 -31.8119 -31.8119 -31.7810 -31.7810 -31.7810 -31.7810 -31.7085 -31.7085 -31.7084 -31.7084 -31.6409 -31.6409 -31.6408 -31.6408 -31.6332 -31.6332 -31.6329 -31.6329 -31.6150 -31.6150 -31.6149 -31.6149 -21.7003 -21.7003 -13.9572 -13.9572 -13.9543 -13.9543 -6.5707 -6.5707 -6.5399 -6.5399 -6.4983 -6.4983 -6.4741 -6.4741 -6.4726 -6.4726 -6.4671 -6.4671 -6.4167 -6.4167 -6.4155 -6.4155 -6.3673 -6.3673 -6.3395 -6.3395 -6.3312 -6.3312 -6.3243 -6.3243 -5.5695 -5.5695 -5.5226 -5.5226 -5.5010 -5.5010 -5.4708 -5.4708 -5.4588 -5.4588 -5.4517 -5.4517 -5.4313 -5.4313 -5.4151 -5.4151 -5.4071 -5.4071 -5.3917 -5.3917 -5.3696 -5.3696 -5.3584 -5.3584 -5.3561 -5.3561 -5.3206 -5.3206 -5.2938 -5.2938 -5.2862 -5.2862 -5.2802 -5.2802 -5.2709 -5.2709 5.1808 5.1808 5.7972 5.7972 7.3672 7.3672 7.7333 7.7333 8.0631 8.0631 8.7377 8.7377 10.2993 10.2993 10.6368 10.6368 11.2471 11.2471 11.2686 11.2686 11.6582 11.6582 12.0247 12.0247 12.1505 12.1505 12.4721 12.4721 12.9369 12.9369 13.0089 13.0089 13.0871 13.0871 13.4079 13.4079 13.5587 13.5587 13.6296 13.6296 13.6641 13.6641 13.7787 13.7787 13.8312 13.8312 13.8503 13.8503 13.9895 13.9895 14.0536 14.0536 14.1311 14.1311 14.2166 14.2166 14.6432 14.6432 14.9437 14.9437 15.0456 15.0456 15.0609 15.0609 15.2051 15.2051 15.3970 15.3970 15.4879 15.4879 15.4996 15.4996 15.5416 15.5416 15.5767 15.5767 15.5872 15.5872 15.6154 15.6154 15.7857 15.7857 15.8842 15.8842 16.3459 16.3459 16.4788 16.4788 16.5336 16.5336 16.6454 16.6454 16.9240 16.9240 17.4465 17.4465 17.5763 17.5763 17.8463 17.8463 17.9688 17.9688 18.2410 18.2410 18.8880 18.8880 19.1023 19.1023 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9342 0.9342 0.0175 0.0175 0.0074 0.0074 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 18552 PWs) bands (ev): -63.1336 -63.1336 -63.1332 -63.1332 -63.1252 -63.1252 -63.1243 -63.1243 -63.1171 -63.1171 -63.1149 -63.1149 -47.4098 -47.4098 -32.9423 -32.9423 -32.9422 -32.9422 -32.9138 -32.9138 -32.9138 -32.9138 -32.8890 -32.8890 -32.8888 -32.8888 -31.8099 -31.8099 -31.8097 -31.8097 -31.7661 -31.7661 -31.7660 -31.7660 -31.7258 -31.7258 -31.7257 -31.7257 -31.6395 -31.6395 -31.6391 -31.6391 -31.6329 -31.6329 -31.6326 -31.6326 -31.6187 -31.6187 -31.6186 -31.6186 -21.7003 -21.7003 -13.9573 -13.9573 -13.9543 -13.9543 -6.5655 -6.5655 -6.5480 -6.5480 -6.4922 -6.4922 -6.4795 -6.4795 -6.4737 -6.4737 -6.4718 -6.4718 -6.4154 -6.4154 -6.4148 -6.4148 -6.3720 -6.3720 -6.3355 -6.3355 -6.3296 -6.3296 -6.3244 -6.3244 -5.5627 -5.5627 -5.5369 -5.5369 -5.4953 -5.4953 -5.4742 -5.4742 -5.4642 -5.4642 -5.4534 -5.4534 -5.4282 -5.4282 -5.4109 -5.4109 -5.4008 -5.4008 -5.3895 -5.3895 -5.3677 -5.3677 -5.3610 -5.3610 -5.3554 -5.3554 -5.3203 -5.3203 -5.2923 -5.2923 -5.2844 -5.2844 -5.2790 -5.2790 -5.2719 -5.2719 5.9147 5.9147 6.0050 6.0050 6.8173 6.8173 7.2852 7.2852 8.1295 8.1295 8.5521 8.5521 9.6631 9.6631 10.3360 10.3360 10.8193 10.8193 11.6044 11.6044 11.9825 11.9825 12.3611 12.3611 12.4236 12.4236 12.4925 12.4925 12.5933 12.5933 12.7941 12.7941 12.9459 12.9459 13.1818 13.1818 13.6948 13.6948 13.7303 13.7303 13.7756 13.7756 13.8167 13.8167 13.9228 13.9228 14.1649 14.1649 14.2672 14.2672 14.3485 14.3485 14.3602 14.3602 14.3999 14.3999 14.4374 14.4374 14.6106 14.6106 14.7884 14.7884 14.9101 14.9101 14.9433 14.9433 15.2832 15.2832 15.3263 15.3263 15.4721 15.4721 15.4781 15.4781 15.5271 15.5271 15.6089 15.6089 15.6465 15.6465 15.6906 15.6906 15.9101 15.9101 16.1245 16.1245 16.6667 16.6667 16.7326 16.7326 17.4852 17.4852 17.6566 17.6566 17.6648 17.6648 18.0892 18.0892 18.1863 18.1863 18.4689 18.4689 18.7540 18.7540 19.0517 19.0517 19.1175 19.1175 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0539 0.0539 0.0352 0.0352 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2024 ( 18602 PWs) bands (ev): -63.1361 -63.1361 -63.1325 -63.1325 -63.1267 -63.1267 -63.1253 -63.1253 -63.1183 -63.1183 -63.1170 -63.1170 -47.4098 -47.4098 -32.9423 -32.9423 -32.9423 -32.9423 -32.9139 -32.9139 -32.9138 -32.9138 -32.8890 -32.8890 -32.8888 -32.8888 -31.8099 -31.8099 -31.8098 -31.8098 -31.7661 -31.7661 -31.7661 -31.7661 -31.7258 -31.7258 -31.7257 -31.7257 -31.6395 -31.6395 -31.6392 -31.6392 -31.6329 -31.6329 -31.6327 -31.6327 -31.6188 -31.6188 -31.6186 -31.6186 -21.7003 -21.7003 -13.9573 -13.9573 -13.9543 -13.9543 -6.5655 -6.5655 -6.5481 -6.5481 -6.4923 -6.4923 -6.4799 -6.4799 -6.4733 -6.4733 -6.4716 -6.4716 -6.4154 -6.4154 -6.4148 -6.4148 -6.3673 -6.3673 -6.3393 -6.3393 -6.3297 -6.3297 -6.3243 -6.3243 -5.5627 -5.5627 -5.5369 -5.5369 -5.4955 -5.4955 -5.4741 -5.4741 -5.4640 -5.4640 -5.4534 -5.4534 -5.4280 -5.4280 -5.4110 -5.4110 -5.4006 -5.4006 -5.3895 -5.3895 -5.3678 -5.3678 -5.3571 -5.3571 -5.3552 -5.3552 -5.3207 -5.3207 -5.2923 -5.2923 -5.2874 -5.2874 -5.2814 -5.2814 -5.2715 -5.2715 6.0841 6.0841 6.1458 6.1458 6.5184 6.5184 6.9494 6.9494 8.1745 8.1745 8.6469 8.6469 10.2536 10.2536 10.4723 10.4723 11.2049 11.2049 11.2354 11.2354 11.4856 11.4856 11.9245 11.9245 12.2351 12.2351 12.4208 12.4208 12.7832 12.7832 12.8940 12.8940 13.0384 13.0384 13.4571 13.4571 13.5560 13.5560 13.7006 13.7006 13.7324 13.7324 13.9146 13.9146 13.9530 13.9530 14.0678 14.0678 14.2043 14.2043 14.2563 14.2563 14.2936 14.2936 14.5099 14.5099 14.6486 14.6486 14.6840 14.6840 14.7864 14.7864 14.8891 14.8891 15.1646 15.1646 15.3262 15.3262 15.4744 15.4744 15.4839 15.4839 15.4951 15.4951 15.5243 15.5243 15.5856 15.5856 15.6074 15.6074 15.8737 15.8737 15.9946 15.9946 16.1748 16.1748 16.4879 16.4879 16.5590 16.5590 16.7009 16.7009 17.4454 17.4454 17.5013 17.5013 17.7744 17.7744 17.8772 17.8772 18.3782 18.3782 18.4021 18.4021 19.0950 19.0950 19.1598 19.1599 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0458 0.0458 0.0232 0.0232 0.0103 0.0103 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 18569 PWs) bands (ev): -63.1393 -63.1393 -63.1384 -63.1384 -63.1203 -63.1203 -63.1198 -63.1198 -63.1172 -63.1172 -63.1164 -63.1164 -47.4098 -47.4098 -32.9448 -32.9448 -32.9446 -32.9446 -32.9271 -32.9271 -32.9271 -32.9271 -32.8758 -32.8758 -32.8756 -32.8756 -31.8133 -31.8133 -31.8131 -31.8131 -31.7861 -31.7861 -31.7861 -31.7861 -31.7021 -31.7021 -31.7021 -31.7021 -31.6416 -31.6416 -31.6414 -31.6414 -31.6331 -31.6331 -31.6324 -31.6324 -31.6135 -31.6135 -31.6134 -31.6134 -21.7003 -21.7003 -13.9571 -13.9571 -13.9543 -13.9543 -6.5725 -6.5725 -6.5366 -6.5366 -6.5001 -6.5001 -6.4747 -6.4747 -6.4728 -6.4728 -6.4626 -6.4626 -6.4180 -6.4180 -6.4148 -6.4148 -6.3719 -6.3719 -6.3359 -6.3359 -6.3318 -6.3318 -6.3243 -6.3243 -5.5717 -5.5717 -5.5167 -5.5167 -5.5025 -5.5025 -5.4742 -5.4742 -5.4523 -5.4523 -5.4500 -5.4500 -5.4337 -5.4337 -5.4172 -5.4172 -5.4114 -5.4114 -5.3919 -5.3919 -5.3706 -5.3706 -5.3607 -5.3607 -5.3587 -5.3587 -5.3202 -5.3202 -5.2947 -5.2947 -5.2823 -5.2823 -5.2778 -5.2778 -5.2709 -5.2709 4.8101 4.8101 6.0122 6.0122 7.5832 7.5832 7.8856 7.8856 8.0478 8.0478 8.5099 8.5099 10.3943 10.3943 10.7960 10.7960 10.8546 10.8546 11.8613 11.8613 11.9081 11.9081 12.1954 12.1954 12.5925 12.5925 12.6271 12.6271 12.6489 12.6489 12.7577 12.7577 12.9580 12.9580 13.3414 13.3414 13.5055 13.5055 13.5802 13.5802 13.6134 13.6134 13.6507 13.6507 13.7947 13.7947 13.8296 13.8296 13.8716 13.8716 13.9447 13.9447 14.0413 14.0413 14.2558 14.2558 14.3227 14.3227 14.8879 14.8879 14.9698 14.9698 15.1300 15.1300 15.2435 15.2435 15.2656 15.2656 15.3968 15.3968 15.4269 15.4269 15.4955 15.4955 15.5332 15.5332 15.6097 15.6097 15.6784 15.6784 15.7766 15.7766 15.8898 15.8898 16.4500 16.4500 16.5827 16.5827 16.6527 16.6527 16.9061 16.9061 17.2136 17.2136 17.4161 17.4161 17.9507 17.9507 17.9954 17.9954 18.3151 18.3151 18.5322 18.5322 18.9729 18.9729 18.9909 18.9909 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9351 0.9351 0.6114 0.6114 0.0101 0.0101 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.2024 ( 18589 PWs) bands (ev): -63.1393 -63.1393 -63.1383 -63.1383 -63.1221 -63.1221 -63.1212 -63.1212 -63.1171 -63.1171 -63.1166 -63.1166 -47.4098 -47.4098 -32.9448 -32.9448 -32.9447 -32.9447 -32.9271 -32.9271 -32.9271 -32.9271 -32.8758 -32.8758 -32.8756 -32.8756 -31.8133 -31.8133 -31.8131 -31.8131 -31.7862 -31.7862 -31.7861 -31.7861 -31.7021 -31.7021 -31.7021 -31.7021 -31.6415 -31.6415 -31.6415 -31.6415 -31.6329 -31.6329 -31.6325 -31.6325 -31.6135 -31.6135 -31.6135 -31.6135 -21.7003 -21.7003 -13.9571 -13.9571 -13.9543 -13.9543 -6.5725 -6.5725 -6.5366 -6.5366 -6.5001 -6.5001 -6.4745 -6.4745 -6.4727 -6.4727 -6.4625 -6.4625 -6.4181 -6.4181 -6.4150 -6.4150 -6.3673 -6.3673 -6.3396 -6.3396 -6.3319 -6.3319 -6.3243 -6.3243 -5.5717 -5.5717 -5.5168 -5.5168 -5.5025 -5.5025 -5.4741 -5.4741 -5.4525 -5.4525 -5.4495 -5.4495 -5.4336 -5.4336 -5.4173 -5.4173 -5.4113 -5.4113 -5.3923 -5.3923 -5.3707 -5.3707 -5.3589 -5.3589 -5.3563 -5.3563 -5.3204 -5.3204 -5.2946 -5.2946 -5.2855 -5.2855 -5.2799 -5.2799 -5.2707 -5.2707 4.9866 4.9866 5.6166 5.6166 7.7950 7.7950 8.0307 8.0307 8.1099 8.1099 8.4430 8.4430 10.2076 10.2076 10.7433 10.7433 11.3906 11.3906 11.5793 11.5793 11.7265 11.7265 11.8535 11.8535 12.4952 12.4952 12.5230 12.5230 12.9010 12.9010 13.0045 13.0045 13.1895 13.1895 13.2471 13.2471 13.3666 13.3666 13.4611 13.4611 13.4844 13.4844 13.6863 13.6863 13.7881 13.7881 13.8755 13.8755 13.9359 13.9359 13.9764 13.9764 14.0812 14.0812 14.1829 14.1829 14.6246 14.6246 14.9787 14.9787 15.1377 15.1377 15.1680 15.1680 15.2486 15.2486 15.4080 15.4080 15.4490 15.4490 15.4571 15.4571 15.5415 15.5415 15.5714 15.5714 15.5993 15.5993 15.7059 15.7059 15.7352 15.7352 15.8939 15.8939 16.4056 16.4056 16.4444 16.4444 16.4821 16.4821 16.5909 16.5909 16.9234 16.9234 17.4024 17.4024 17.5677 17.5677 17.8871 17.8871 18.1493 18.1493 18.3203 18.3203 18.5534 18.5534 18.8422 18.8422 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8630 0.8630 0.2361 0.2361 0.1463 0.1463 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 18586 PWs) bands (ev): -63.1357 -63.1357 -63.1330 -63.1330 -63.1258 -63.1258 -63.1255 -63.1255 -63.1181 -63.1181 -63.1156 -63.1156 -47.4098 -47.4098 -32.9420 -32.9420 -32.9418 -32.9418 -32.9146 -32.9146 -32.9145 -32.9145 -32.8886 -32.8886 -32.8884 -32.8884 -31.8095 -31.8095 -31.8094 -31.8094 -31.7676 -31.7676 -31.7674 -31.7674 -31.7246 -31.7246 -31.7245 -31.7245 -31.6398 -31.6398 -31.6394 -31.6394 -31.6318 -31.6318 -31.6314 -31.6314 -31.6198 -31.6198 -31.6196 -31.6196 -21.7003 -21.7003 -13.9572 -13.9572 -13.9544 -13.9544 -6.5656 -6.5656 -6.5479 -6.5479 -6.4940 -6.4940 -6.4783 -6.4783 -6.4745 -6.4745 -6.4710 -6.4710 -6.4174 -6.4174 -6.4127 -6.4127 -6.3721 -6.3721 -6.3355 -6.3355 -6.3296 -6.3296 -6.3243 -6.3243 -5.5635 -5.5635 -5.5369 -5.5369 -5.4963 -5.4963 -5.4733 -5.4733 -5.4681 -5.4681 -5.4463 -5.4463 -5.4281 -5.4281 -5.4135 -5.4135 -5.4047 -5.4047 -5.3853 -5.3853 -5.3687 -5.3687 -5.3596 -5.3596 -5.3555 -5.3555 -5.3198 -5.3198 -5.2924 -5.2924 -5.2840 -5.2840 -5.2795 -5.2795 -5.2722 -5.2722 5.5871 5.5871 6.5291 6.5291 6.8288 6.8288 7.4585 7.4585 7.9215 7.9215 8.0848 8.0848 9.9395 9.9395 10.1954 10.1954 11.0267 11.0267 11.2238 11.2238 12.1804 12.1804 12.3300 12.3300 12.5083 12.5083 12.5949 12.5949 12.8419 12.8419 12.9903 12.9903 13.0820 13.0820 13.1587 13.1587 13.4943 13.4943 13.6382 13.6382 13.6824 13.6824 13.8105 13.8105 13.8262 13.8262 14.0789 14.0789 14.1021 14.1021 14.2050 14.2050 14.4469 14.4469 14.5354 14.5354 14.5967 14.5967 14.6372 14.6372 14.8810 14.8810 14.9088 14.9088 14.9579 14.9579 15.1641 15.1641 15.2471 15.2471 15.3650 15.3650 15.4318 15.4318 15.4439 15.4439 15.6409 15.6409 15.7594 15.7594 15.8435 15.8435 16.1236 16.1236 16.1828 16.1828 16.4818 16.4818 16.8259 16.8259 17.1348 17.1348 17.4310 17.4310 17.8552 17.8552 18.0193 18.0193 18.1359 18.1359 18.6012 18.6012 18.6483 18.6483 18.8192 18.8192 19.1087 19.1087 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9933 0.9933 0.5226 0.5226 0.3113 0.3113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.2024 ( 18578 PWs) bands (ev): -63.1342 -63.1342 -63.1339 -63.1339 -63.1256 -63.1256 -63.1248 -63.1248 -63.1174 -63.1174 -63.1164 -63.1164 -47.4098 -47.4098 -32.9419 -32.9419 -32.9419 -32.9419 -32.9146 -32.9146 -32.9145 -32.9145 -32.8886 -32.8886 -32.8885 -32.8885 -31.8095 -31.8095 -31.8094 -31.8094 -31.7675 -31.7675 -31.7674 -31.7674 -31.7246 -31.7246 -31.7245 -31.7245 -31.6397 -31.6397 -31.6395 -31.6395 -31.6317 -31.6317 -31.6315 -31.6315 -31.6197 -31.6197 -31.6197 -31.6197 -21.7003 -21.7003 -13.9572 -13.9572 -13.9544 -13.9544 -6.5656 -6.5656 -6.5480 -6.5480 -6.4941 -6.4941 -6.4786 -6.4786 -6.4744 -6.4744 -6.4705 -6.4705 -6.4174 -6.4174 -6.4127 -6.4127 -6.3674 -6.3674 -6.3393 -6.3393 -6.3297 -6.3297 -6.3241 -6.3241 -5.5635 -5.5635 -5.5370 -5.5370 -5.4964 -5.4964 -5.4735 -5.4735 -5.4678 -5.4678 -5.4463 -5.4463 -5.4279 -5.4279 -5.4135 -5.4135 -5.4047 -5.4047 -5.3853 -5.3853 -5.3679 -5.3679 -5.3566 -5.3566 -5.3552 -5.3552 -5.3202 -5.3202 -5.2925 -5.2925 -5.2869 -5.2869 -5.2819 -5.2819 -5.2717 -5.2717 5.7532 5.7532 6.2937 6.2937 6.8778 6.8778 7.3111 7.3111 7.8791 7.8791 8.0837 8.0837 10.1893 10.1893 10.6617 10.6617 11.0227 11.0227 11.5049 11.5049 11.5922 11.5922 12.1169 12.1169 12.2638 12.2638 12.6147 12.6147 12.7948 12.7948 13.0107 13.0107 13.1297 13.1297 13.4335 13.4335 13.5031 13.5031 13.5637 13.5637 13.7309 13.7309 13.7963 13.7963 13.8547 13.8547 13.9391 13.9391 14.0466 14.0466 14.2296 14.2296 14.3287 14.3287 14.4459 14.4459 14.6970 14.6970 14.7881 14.7881 14.8704 14.8704 15.0262 15.0262 15.1144 15.1144 15.3379 15.3379 15.3455 15.3455 15.3780 15.3780 15.4718 15.4718 15.5442 15.5442 15.6563 15.6563 15.7838 15.7838 15.7994 15.7994 16.0464 16.0464 16.2432 16.2432 16.3544 16.3544 16.4634 16.4634 16.7158 16.7158 16.9952 16.9952 17.5259 17.5259 17.8831 17.8831 18.0425 18.0425 18.2311 18.2311 18.6377 18.6377 18.9459 18.9459 19.1711 19.1711 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9984 0.9984 0.9829 0.9829 0.0547 0.0547 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 18528 PWs) bands (ev): -63.1299 -63.1299 -63.1299 -63.1299 -63.1251 -63.1251 -63.1251 -63.1251 -63.1182 -63.1182 -63.1161 -63.1161 -47.4098 -47.4098 -32.9409 -32.9409 -32.9409 -32.9409 -32.9042 -32.9042 -32.9041 -32.9041 -32.8992 -32.8992 -32.8989 -32.8989 -31.8082 -31.8082 -31.8081 -31.8081 -31.7539 -31.7539 -31.7538 -31.7538 -31.7395 -31.7395 -31.7393 -31.7393 -31.6395 -31.6395 -31.6389 -31.6389 -31.6266 -31.6266 -31.6265 -31.6265 -31.6264 -31.6264 -31.6261 -31.6261 -21.7003 -21.7003 -13.9571 -13.9571 -13.9545 -13.9545 -6.5584 -6.5584 -6.5565 -6.5565 -6.4885 -6.4885 -6.4873 -6.4873 -6.4751 -6.4751 -6.4700 -6.4700 -6.4178 -6.4178 -6.4111 -6.4111 -6.3722 -6.3722 -6.3354 -6.3354 -6.3289 -6.3289 -6.3241 -6.3241 -5.5527 -5.5527 -5.5524 -5.5524 -5.4881 -5.4881 -5.4863 -5.4863 -5.4687 -5.4687 -5.4369 -5.4369 -5.4299 -5.4299 -5.4139 -5.4139 -5.4053 -5.4053 -5.3800 -5.3800 -5.3693 -5.3693 -5.3578 -5.3578 -5.3545 -5.3545 -5.3191 -5.3191 -5.2919 -5.2919 -5.2837 -5.2837 -5.2812 -5.2812 -5.2729 -5.2729 6.4648 6.4648 6.4860 6.4860 6.5371 6.5371 7.2489 7.2489 7.2645 7.2645 8.2948 8.2948 9.6807 9.6807 10.2670 10.2670 10.3071 10.3071 11.6904 11.6904 12.4214 12.4214 12.4259 12.4259 12.4343 12.4343 12.5252 12.5252 13.0177 13.0177 13.0540 13.0540 13.1546 13.1546 13.2053 13.2053 13.4926 13.4926 13.5121 13.5121 13.6926 13.6926 13.7157 13.7157 13.8396 13.8396 14.2682 14.2682 14.2848 14.2848 14.3545 14.3545 14.5129 14.5129 14.5322 14.5322 14.5774 14.5774 14.5932 14.5932 14.9408 14.9408 14.9857 14.9857 15.0412 15.0412 15.0963 15.0963 15.1417 15.1417 15.1799 15.1799 15.1807 15.1807 15.3688 15.3688 15.7804 15.7804 15.8020 15.8020 16.0382 16.0382 16.1649 16.1649 16.2537 16.2537 16.5578 16.5578 16.5881 16.5881 17.2341 17.2341 17.3161 17.3161 18.0021 18.0021 18.0690 18.0690 18.0921 18.0921 18.5257 18.5257 18.5719 18.5719 18.7885 18.7885 19.3078 19.3078 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9912 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.2024 ( 18567 PWs) bands (ev): -63.1306 -63.1306 -63.1306 -63.1306 -63.1277 -63.1277 -63.1277 -63.1277 -63.1179 -63.1179 -63.1157 -63.1157 -47.4098 -47.4098 -32.9409 -32.9409 -32.9408 -32.9408 -32.9042 -32.9042 -32.9041 -32.9041 -32.8991 -32.8991 -32.8990 -32.8990 -31.8082 -31.8082 -31.8080 -31.8080 -31.7539 -31.7539 -31.7538 -31.7538 -31.7395 -31.7395 -31.7393 -31.7393 -31.6394 -31.6394 -31.6391 -31.6391 -31.6265 -31.6265 -31.6265 -31.6265 -31.6264 -31.6264 -31.6262 -31.6262 -21.7003 -21.7003 -13.9571 -13.9571 -13.9545 -13.9545 -6.5585 -6.5585 -6.5565 -6.5565 -6.4888 -6.4888 -6.4873 -6.4873 -6.4751 -6.4751 -6.4697 -6.4697 -6.4179 -6.4179 -6.4111 -6.4111 -6.3675 -6.3675 -6.3393 -6.3393 -6.3290 -6.3290 -6.3240 -6.3240 -5.5527 -5.5527 -5.5524 -5.5524 -5.4881 -5.4881 -5.4866 -5.4866 -5.4684 -5.4684 -5.4369 -5.4369 -5.4297 -5.4297 -5.4137 -5.4137 -5.4054 -5.4054 -5.3800 -5.3800 -5.3674 -5.3674 -5.3553 -5.3553 -5.3547 -5.3547 -5.3196 -5.3196 -5.2921 -5.2921 -5.2863 -5.2863 -5.2836 -5.2836 -5.2724 -5.2724 6.6134 6.6134 6.6400 6.6400 6.6604 6.6604 7.0031 7.0031 7.0178 7.0178 7.8610 7.8610 10.1824 10.1824 10.7343 10.7343 10.7745 10.7745 11.6668 11.6668 11.7153 11.7153 11.7217 11.7217 12.6608 12.6608 12.7131 12.7131 13.0429 13.0429 13.0625 13.0625 13.2860 13.2860 13.3126 13.3126 13.5896 13.5896 13.6153 13.6153 13.6445 13.6445 13.7371 13.7371 13.7957 13.7957 13.9588 13.9588 14.1710 14.1710 14.1773 14.1773 14.2470 14.2470 14.2725 14.2725 14.8469 14.8469 14.8802 14.8802 14.9870 14.9870 15.0445 15.0445 15.0519 15.0519 15.0745 15.0745 15.2646 15.2646 15.3593 15.3593 15.4041 15.4041 15.5049 15.5049 15.7706 15.7706 15.8597 15.8597 15.9934 15.9934 16.0300 16.0300 16.1542 16.1542 16.2748 16.2748 16.3560 16.3560 16.9327 16.9327 17.0043 17.0043 17.0803 17.0803 17.7562 17.7562 17.8784 17.8784 18.7645 18.7645 18.9261 18.9261 19.0526 19.0526 19.9340 19.9342 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.8934 0.8934 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15.4331 ev ! total energy = -2331.65712887 Ry Harris-Foulkes estimate = -2331.65712887 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -899.56130074 Ry hartree contribution = 569.65052722 Ry xc contribution = -466.89969885 Ry ewald contribution = -1534.84509194 Ry smearing contrib. (-TS) = -0.00156455 Ry convergence has been achieved in 13 iterations Writing output data file HfxMnSnx6.save init_run : 7.13s CPU 7.26s WALL ( 1 calls) electrons : 291.19s CPU 293.46s WALL ( 1 calls) Called by init_run: wfcinit : 6.58s CPU 6.66s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 254.05s CPU 255.84s WALL ( 14 calls) sum_band : 34.89s CPU 35.31s WALL ( 14 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.08s CPU 0.09s WALL ( 14 calls) newd : 2.24s CPU 2.25s WALL ( 14 calls) mix_rho : 0.06s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.44s WALL ( 406 calls) cegterg : 246.85s CPU 248.54s WALL ( 196 calls) Called by sum_band: sum_band:bec : 1.88s CPU 1.91s WALL ( 196 calls) addusdens : 0.82s CPU 0.82s WALL ( 14 calls) Called by *egterg: h_psi : 153.48s CPU 155.02s WALL ( 778 calls) s_psi : 12.89s CPU 12.88s WALL ( 778 calls) g_psi : 0.24s CPU 0.20s WALL ( 568 calls) cdiaghg : 53.87s CPU 53.99s WALL ( 750 calls) cegterg:over : 12.01s CPU 11.94s WALL ( 568 calls) cegterg:upda : 8.45s CPU 8.51s WALL ( 568 calls) cegterg:last : 3.96s CPU 3.95s WALL ( 196 calls) cdiaghg:chol : 2.49s CPU 2.58s WALL ( 750 calls) cdiaghg:inve : 2.09s CPU 2.10s WALL ( 750 calls) cdiaghg:para : 4.46s CPU 4.38s WALL ( 1500 calls) Called by h_psi: h_psi:vloc : 124.52s CPU 125.96s WALL ( 778 calls) h_psi:vnl : 28.37s CPU 28.45s WALL ( 778 calls) add_vuspsi : 14.66s CPU 14.75s WALL ( 778 calls) General routines calbec : 19.28s CPU 19.26s WALL ( 974 calls) fft : 0.14s CPU 0.17s WALL ( 268 calls) fftw : 144.70s CPU 146.64s WALL ( 512188 calls) Parallel routines fft_scatter : 83.96s CPU 85.21s WALL ( 512456 calls) PWSCF : 5m11.78s CPU 5m17.71s WALL This run was terminated on: 23:23:40 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=