Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:37:50 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 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 86 53 15 3694 1779 276 Max 87 54 16 3699 1807 278 Sum 3119 1931 553 133071 64599 9957 bravais-lattice index = 14 lattice parameter (alat) = 10.5333 a.u. unit-cell volume = 1351.7812 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 50.0000 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)= 10.533333 celldm(2)= 1.153391 celldm(3)= 1.233226 celldm(4)= -0.435074 celldm(5)= -0.115457 celldm(6)= -0.322100 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.371508 1.091921 0.000000 ) a(3) = ( -0.142385 -0.615193 1.059297 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.340233 0.332007 ) b(2) = ( 0.000000 0.915817 0.531866 ) b(3) = ( 0.000000 0.000000 0.944022 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) F 7.00 18.99840 F( 1.00) 2 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2360056), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4720112), wk = 0.0125000 k( 4) = ( 0.0000000 0.2289542 0.1329665), wk = 0.0250000 k( 5) = ( 0.0000000 0.2289542 0.3689722), wk = 0.0250000 k( 6) = ( 0.0000000 0.2289542 -0.3390447), wk = 0.0250000 k( 7) = ( 0.0000000 0.2289542 -0.1030391), wk = 0.0250000 k( 8) = ( 0.0000000 -0.4579084 -0.2659331), wk = 0.0125000 k( 9) = ( 0.0000000 -0.4579084 -0.0299275), wk = 0.0250000 k( 10) = ( 0.0000000 -0.4579084 -0.7379443), wk = 0.0125000 k( 11) = ( 0.2000000 0.0680466 0.0664014), wk = 0.0250000 k( 12) = ( 0.2000000 0.0680466 0.3024070), wk = 0.0250000 k( 13) = ( 0.2000000 0.0680466 -0.4056099), wk = 0.0250000 k( 14) = ( 0.2000000 0.0680466 -0.1696042), wk = 0.0250000 k( 15) = ( 0.2000000 0.2970008 0.1993679), wk = 0.0250000 k( 16) = ( 0.2000000 0.2970008 0.4353736), wk = 0.0250000 k( 17) = ( 0.2000000 0.2970008 -0.2726433), wk = 0.0250000 k( 18) = ( 0.2000000 0.2970008 -0.0366377), wk = 0.0250000 k( 19) = ( 0.2000000 -0.3898618 -0.1995317), wk = 0.0250000 k( 20) = ( 0.2000000 -0.3898618 0.0364739), wk = 0.0250000 k( 21) = ( 0.2000000 -0.3898618 -0.6715430), wk = 0.0250000 k( 22) = ( 0.2000000 -0.3898618 -0.4355373), wk = 0.0250000 k( 23) = ( 0.2000000 -0.1609076 -0.0665652), wk = 0.0250000 k( 24) = ( 0.2000000 -0.1609076 0.1694405), wk = 0.0250000 k( 25) = ( 0.2000000 -0.1609076 -0.5385764), wk = 0.0250000 k( 26) = ( 0.2000000 -0.1609076 -0.3025708), wk = 0.0250000 k( 27) = ( 0.4000000 0.1360932 0.1328028), wk = 0.0250000 k( 28) = ( 0.4000000 0.1360932 0.3688084), wk = 0.0250000 k( 29) = ( 0.4000000 0.1360932 -0.3392085), wk = 0.0250000 k( 30) = ( 0.4000000 0.1360932 -0.1032029), wk = 0.0250000 k( 31) = ( 0.4000000 0.3650474 0.2657693), wk = 0.0250000 k( 32) = ( 0.4000000 0.3650474 0.5017749), wk = 0.0250000 k( 33) = ( 0.4000000 0.3650474 -0.2062419), wk = 0.0250000 k( 34) = ( 0.4000000 0.3650474 0.0297637), wk = 0.0250000 k( 35) = ( 0.4000000 -0.3218152 -0.1331303), wk = 0.0250000 k( 36) = ( 0.4000000 -0.3218152 0.1028753), wk = 0.0250000 k( 37) = ( 0.4000000 -0.3218152 -0.6051416), wk = 0.0250000 k( 38) = ( 0.4000000 -0.3218152 -0.3691360), wk = 0.0250000 k( 39) = ( 0.4000000 -0.0928610 -0.0001638), wk = 0.0250000 k( 40) = ( 0.4000000 -0.0928610 0.2358418), wk = 0.0250000 k( 41) = ( 0.4000000 -0.0928610 -0.4721750), wk = 0.0250000 k( 42) = ( 0.4000000 -0.0928610 -0.2361694), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 11) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0250000 k( 12) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0250000 k( 13) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 14) = ( 0.2000000 -0.0000000 -0.2500000), wk = 0.0250000 k( 15) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0250000 k( 16) = ( 0.2000000 0.2500000 0.2500000), wk = 0.0250000 k( 17) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0250000 k( 18) = ( 0.2000000 0.2500000 -0.2500000), wk = 0.0250000 k( 19) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0250000 k( 20) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 22) = ( 0.2000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 23) = ( 0.2000000 -0.2500000 0.0000000), wk = 0.0250000 k( 24) = ( 0.2000000 -0.2500000 0.2500000), wk = 0.0250000 k( 25) = ( 0.2000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 26) = ( 0.2000000 -0.2500000 -0.2500000), wk = 0.0250000 k( 27) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0250000 k( 28) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0250000 k( 29) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 30) = ( 0.4000000 -0.0000000 -0.2500000), wk = 0.0250000 k( 31) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0250000 k( 32) = ( 0.4000000 0.2500000 0.2500000), wk = 0.0250000 k( 33) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.4000000 0.2500000 -0.2500000), wk = 0.0250000 k( 35) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0250000 k( 36) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0250000 k( 37) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 38) = ( 0.4000000 -0.5000000 -0.2500000), wk = 0.0250000 k( 39) = ( 0.4000000 -0.2500000 0.0000000), wk = 0.0250000 k( 40) = ( 0.4000000 -0.2500000 0.2500000), wk = 0.0250000 k( 41) = ( 0.4000000 -0.2500000 -0.5000000), wk = 0.0250000 k( 42) = ( 0.4000000 -0.2500000 -0.2500000), wk = 0.0250000 Dense grid: 133071 G-vectors FFT dimensions: ( 64, 72, 75) Smooth grid: 64599 G-vectors FFT dimensions: ( 48, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.68 Mb ( 466, 96) NL pseudopotentials 0.58 Mb ( 233, 164) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 3699) G-vector shells 0.03 Mb ( 3668) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.73 Mb ( 466, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.48 Mb ( 164, 2, 96) Arrays for rho mixing 1.69 Mb ( 13824, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 79.99989, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 30.1 secs total energy = -457.75298340 Ry Harris-Foulkes estimate = -462.03967348 Ry estimated scf accuracy < 5.83451616 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-03, avg # of iterations = 3.1 total cpu time spent up to now is 49.4 secs total energy = -458.62398653 Ry Harris-Foulkes estimate = -462.26170495 Ry estimated scf accuracy < 8.60543421 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-03, avg # of iterations = 2.9 total cpu time spent up to now is 65.1 secs total energy = -459.95583687 Ry Harris-Foulkes estimate = -460.14288359 Ry estimated scf accuracy < 0.57194596 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-04, avg # of iterations = 2.4 total cpu time spent up to now is 79.0 secs total energy = -459.98236431 Ry Harris-Foulkes estimate = -460.11275944 Ry estimated scf accuracy < 0.72339181 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 91.7 secs total energy = -460.01490675 Ry Harris-Foulkes estimate = -460.03887006 Ry estimated scf accuracy < 0.12737457 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 1.3 total cpu time spent up to now is 104.4 secs total energy = -460.02736560 Ry Harris-Foulkes estimate = -460.04355420 Ry estimated scf accuracy < 0.20753018 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 1.0 total cpu time spent up to now is 117.2 secs total energy = -460.02770075 Ry Harris-Foulkes estimate = -460.03562902 Ry estimated scf accuracy < 0.05172805 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-05, avg # of iterations = 1.9 total cpu time spent up to now is 130.2 secs total energy = -460.02120112 Ry Harris-Foulkes estimate = -460.04196483 Ry estimated scf accuracy < 0.54305032 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-05, avg # of iterations = 1.0 total cpu time spent up to now is 144.0 secs total energy = -460.03297832 Ry Harris-Foulkes estimate = -460.03614141 Ry estimated scf accuracy < 0.06145270 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-05, avg # of iterations = 1.0 total cpu time spent up to now is 157.8 secs total energy = -460.03376567 Ry Harris-Foulkes estimate = -460.03434700 Ry estimated scf accuracy < 0.00990796 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-05, avg # of iterations = 2.0 total cpu time spent up to now is 171.0 secs total energy = -460.03359529 Ry Harris-Foulkes estimate = -460.03419469 Ry estimated scf accuracy < 0.01070383 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-05, avg # of iterations = 1.0 total cpu time spent up to now is 183.9 secs total energy = -460.03360174 Ry Harris-Foulkes estimate = -460.03374957 Ry estimated scf accuracy < 0.00395019 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-06, avg # of iterations = 1.3 total cpu time spent up to now is 196.5 secs total energy = -460.03343516 Ry Harris-Foulkes estimate = -460.03362326 Ry estimated scf accuracy < 0.00286824 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-06, avg # of iterations = 1.0 total cpu time spent up to now is 210.6 secs total energy = -460.03344897 Ry Harris-Foulkes estimate = -460.03348499 Ry estimated scf accuracy < 0.00053537 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-07, avg # of iterations = 1.1 total cpu time spent up to now is 223.2 secs total energy = -460.03346319 Ry Harris-Foulkes estimate = -460.03346432 Ry estimated scf accuracy < 0.00000940 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 3.1 total cpu time spent up to now is 239.1 secs total energy = -460.03346505 Ry Harris-Foulkes estimate = -460.03346516 Ry estimated scf accuracy < 0.00000026 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-10, avg # of iterations = 3.0 total cpu time spent up to now is 255.9 secs total energy = -460.03346386 Ry Harris-Foulkes estimate = -460.03346595 Ry estimated scf accuracy < 0.00002566 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-10, avg # of iterations = 3.0 total cpu time spent up to now is 271.7 secs total energy = -460.03346498 Ry Harris-Foulkes estimate = -460.03346523 Ry estimated scf accuracy < 0.00000318 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-10, avg # of iterations = 1.4 total cpu time spent up to now is 284.8 secs total energy = -460.03346514 Ry Harris-Foulkes estimate = -460.03346515 Ry estimated scf accuracy < 0.00000031 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-10, avg # of iterations = 1.0 total cpu time spent up to now is 297.8 secs total energy = -460.03346514 Ry Harris-Foulkes estimate = -460.03346514 Ry estimated scf accuracy < 0.00000007 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-11, avg # of iterations = 1.0 total cpu time spent up to now is 311.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8059 PWs) bands (ev): -35.4607 -35.4607 -35.3161 -35.3161 -27.8569 -27.8569 -27.6616 -27.6616 -25.2033 -25.2033 -24.6247 -24.6247 -23.0450 -23.0450 -22.4694 -22.4694 -21.1697 -21.1697 -20.8766 -20.8766 -13.4994 -13.4994 -10.8177 -10.8177 -10.6070 -10.6070 -9.8550 -9.8550 -9.6575 -9.6575 -9.2618 -9.2618 -9.0893 -9.0893 -8.8238 -8.8238 -7.7134 -7.7134 -7.4881 -7.4881 -6.7711 -6.7711 -6.5076 -6.5076 -5.6272 -5.6272 -5.5612 -5.5612 -5.0577 -5.0577 -5.0262 -5.0262 -4.4136 -4.4136 -4.3601 -4.3601 -3.7291 -3.7291 -3.6727 -3.6727 -3.2397 -3.2397 -2.9481 -2.9481 -2.7872 -2.7872 -2.5185 -2.5185 -2.2809 -2.2809 -2.1576 -2.1576 -2.0745 -2.0745 -0.4338 -0.4338 -0.3877 -0.3877 -0.3069 -0.3069 -0.1123 -0.1123 0.9250 0.9250 4.1587 4.1587 5.6612 5.6612 6.8626 6.8626 7.1925 7.1925 7.9763 7.9763 8.3678 8.3678 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 0.9583 0.9583 0.0000 0.0000 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 0.2360 ( 8059 PWs) bands (ev): -35.4574 -35.4574 -35.3196 -35.3196 -27.8372 -27.8372 -27.6839 -27.6839 -25.1362 -25.1362 -24.7062 -24.7062 -23.0092 -23.0092 -22.5057 -22.5057 -21.1710 -21.1710 -20.8522 -20.8522 -13.4957 -13.4957 -10.7813 -10.7813 -10.7144 -10.7144 -9.8747 -9.8747 -9.4920 -9.4920 -9.2709 -9.2709 -9.1026 -9.1026 -8.9419 -8.9419 -7.6858 -7.6858 -7.5100 -7.5100 -6.6727 -6.6727 -6.5264 -6.5264 -5.6360 -5.6360 -5.5799 -5.5799 -5.2524 -5.2524 -4.8698 -4.8698 -4.3493 -4.3493 -4.1711 -4.1711 -3.7855 -3.7855 -3.6877 -3.6877 -3.2999 -3.2999 -3.0107 -3.0107 -2.8378 -2.8378 -2.5068 -2.5068 -2.2658 -2.2658 -2.2448 -2.2448 -2.0082 -2.0082 -0.6417 -0.6417 -0.2797 -0.2797 -0.1331 -0.1331 -0.0563 -0.0563 0.8149 0.8149 4.2106 4.2106 5.4385 5.4385 6.9166 6.9166 7.1303 7.1303 8.0012 8.0012 8.0775 8.0775 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 0.9906 0.9906 0.2726 0.2726 0.0000 0.0000 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 0.0000-0.4720 ( 8082 PWs) bands (ev): -35.4543 -35.4543 -35.3233 -35.3233 -27.8091 -27.8091 -27.7148 -27.7148 -25.0243 -25.0243 -24.8325 -24.8325 -22.9676 -22.9676 -22.5479 -22.5479 -21.1722 -21.1722 -20.8283 -20.8283 -13.4921 -13.4921 -10.8162 -10.8162 -10.7297 -10.7297 -9.8918 -9.8918 -9.2880 -9.2880 -9.2442 -9.2442 -9.1933 -9.1933 -9.0733 -9.0733 -7.6533 -7.6533 -7.5413 -7.5413 -6.5742 -6.5742 -6.5408 -6.5408 -5.6254 -5.6254 -5.6148 -5.6148 -5.3891 -5.3891 -4.7634 -4.7634 -4.1361 -4.1361 -4.0673 -4.0673 -3.8488 -3.8488 -3.7594 -3.7594 -3.3804 -3.3804 -3.1353 -3.1353 -2.8062 -2.8062 -2.4790 -2.4790 -2.3427 -2.3427 -2.2309 -2.2309 -1.9874 -1.9874 -0.7558 -0.7558 -0.1993 -0.1993 0.0049 0.0049 0.0137 0.0137 0.6619 0.6619 4.2866 4.2866 5.2033 5.2033 6.9416 6.9416 7.1219 7.1219 7.8429 7.8429 8.0826 8.0826 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 0.9999 0.9999 0.0042 0.0042 0.0022 0.0022 0.0000 0.0000 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 0.2290 0.1330 ( 8073 PWs) bands (ev): -35.4575 -35.4575 -35.3195 -35.3195 -27.8373 -27.8373 -27.6839 -27.6839 -25.1362 -25.1362 -24.7064 -24.7064 -23.0125 -23.0125 -22.5027 -22.5027 -21.1674 -21.1674 -20.8554 -20.8554 -13.4989 -13.4989 -10.8200 -10.8200 -10.6757 -10.6757 -9.7848 -9.7848 -9.5263 -9.5263 -9.2952 -9.2952 -9.0976 -9.0976 -8.9123 -8.9123 -7.8068 -7.8068 -7.5315 -7.5315 -6.6718 -6.6718 -6.5057 -6.5057 -5.6424 -5.6424 -5.6170 -5.6170 -5.1581 -5.1581 -4.8650 -4.8650 -4.3137 -4.3137 -4.1197 -4.1197 -3.8863 -3.8863 -3.5908 -3.5908 -3.2389 -3.2389 -3.0621 -3.0621 -2.9085 -2.9085 -2.5711 -2.5711 -2.2873 -2.2873 -2.2044 -2.2044 -2.0043 -2.0043 -0.6628 -0.6628 -0.2893 -0.2893 -0.1191 -0.1191 -0.0864 -0.0864 0.9292 0.9292 4.0857 4.0857 5.5582 5.5582 6.9947 6.9947 7.1309 7.1309 7.5568 7.5568 8.1741 8.1741 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 0.9742 0.9742 0.7737 0.7737 0.0000 0.0000 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 0.2290 0.3690 ( 8065 PWs) bands (ev): -35.4542 -35.4542 -35.3231 -35.3231 -27.8091 -27.8091 -27.7148 -27.7148 -25.0245 -25.0245 -24.8325 -24.8325 -22.9681 -22.9681 -22.5487 -22.5487 -21.1662 -21.1662 -20.8325 -20.8325 -13.4953 -13.4953 -10.8297 -10.8297 -10.7253 -10.7253 -9.7907 -9.7907 -9.3385 -9.3385 -9.2605 -9.2605 -9.1918 -9.1918 -9.0388 -9.0388 -7.7728 -7.7728 -7.5617 -7.5617 -6.5863 -6.5863 -6.5001 -6.5001 -5.7156 -5.7156 -5.6173 -5.6173 -5.2214 -5.2214 -4.7645 -4.7645 -4.1903 -4.1903 -4.0088 -4.0088 -3.9103 -3.9103 -3.6404 -3.6404 -3.3722 -3.3722 -3.0963 -3.0963 -2.9099 -2.9099 -2.5233 -2.5233 -2.3513 -2.3513 -2.2026 -2.2026 -2.0049 -2.0049 -0.7909 -0.7909 -0.1776 -0.1776 -0.0693 -0.0693 0.0061 0.0061 0.8211 0.8211 4.1393 4.1393 5.3830 5.3830 6.7629 6.7629 7.0972 7.0972 7.9034 7.9034 8.0097 8.0097 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 0.9996 0.9996 0.4937 0.4937 0.0038 0.0038 0.0000 0.0000 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 0.2290-0.3390 ( 8069 PWs) bands (ev): -35.4574 -35.4574 -35.3196 -35.3196 -27.8373 -27.8373 -27.6840 -27.6840 -25.1358 -25.1358 -24.7063 -24.7063 -23.0106 -23.0106 -22.5063 -22.5063 -21.1651 -21.1651 -20.8564 -20.8564 -13.4981 -13.4981 -10.8036 -10.8036 -10.7032 -10.7032 -9.7935 -9.7935 -9.4476 -9.4476 -9.3184 -9.3184 -9.1130 -9.1130 -8.9455 -8.9455 -7.8005 -7.8005 -7.5093 -7.5093 -6.6525 -6.6525 -6.5101 -6.5101 -5.6837 -5.6837 -5.6181 -5.6181 -5.1464 -5.1464 -4.8800 -4.8800 -4.2789 -4.2789 -4.1730 -4.1730 -3.8379 -3.8379 -3.6353 -3.6353 -3.3014 -3.3014 -3.0162 -3.0162 -2.9050 -2.9050 -2.5063 -2.5063 -2.2962 -2.2962 -2.2495 -2.2495 -2.0310 -2.0310 -0.6531 -0.6531 -0.1527 -0.1527 -0.0961 -0.0961 0.0346 0.0346 0.6935 0.6935 4.3336 4.3336 5.2698 5.2698 6.6498 6.6498 7.0123 7.0123 7.5455 7.5455 8.3407 8.3407 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 0.9978 0.9978 0.8749 0.8749 0.0005 0.0005 0.0000 0.0000 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 0.2290-0.1030 ( 8059 PWs) bands (ev): -35.4606 -35.4606 -35.3160 -35.3160 -27.8569 -27.8569 -27.6616 -27.6616 -25.2028 -25.2028 -24.6248 -24.6248 -23.0486 -23.0486 -22.4667 -22.4667 -21.1662 -21.1662 -20.8795 -20.8795 -13.5016 -13.5016 -10.8403 -10.8403 -10.5848 -10.5848 -9.8037 -9.8037 -9.6228 -9.6228 -9.3010 -9.3010 -9.0878 -9.0878 -8.8122 -8.8122 -7.8351 -7.8351 -7.4838 -7.4838 -6.7465 -6.7465 -6.5063 -6.5063 -5.6268 -5.6268 -5.6038 -5.6038 -5.0256 -5.0256 -5.0075 -5.0075 -4.4550 -4.4550 -4.2247 -4.2247 -3.7565 -3.7565 -3.6554 -3.6554 -3.2287 -3.2287 -2.9770 -2.9770 -2.8558 -2.8558 -2.5525 -2.5525 -2.3221 -2.3221 -2.1563 -2.1563 -2.0565 -2.0565 -0.3816 -0.3816 -0.3666 -0.3666 -0.1717 -0.1717 -0.1064 -0.1064 0.8356 0.8356 4.2476 4.2476 5.5145 5.5145 6.7322 6.7322 7.0670 7.0670 7.3915 7.3915 8.4398 8.4398 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 0.9994 0.9994 0.9370 0.9370 0.0000 0.0000 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 = 0.0000-0.4579-0.2659 ( 8074 PWs) bands (ev): -35.4541 -35.4541 -35.3231 -35.3231 -27.8091 -27.8091 -27.7148 -27.7148 -25.0247 -25.0247 -24.8324 -24.8324 -22.9686 -22.9686 -22.5495 -22.5495 -21.1601 -21.1601 -20.8369 -20.8369 -13.4984 -13.4984 -10.8414 -10.8414 -10.7222 -10.7222 -9.6279 -9.6279 -9.4651 -9.4651 -9.2859 -9.2859 -9.1450 -9.1450 -9.0208 -9.0208 -7.8946 -7.8946 -7.5819 -7.5819 -6.5939 -6.5939 -6.4643 -6.4643 -5.7526 -5.7526 -5.6318 -5.6318 -5.0924 -5.0924 -4.7703 -4.7703 -4.2266 -4.2266 -3.9556 -3.9556 -3.9352 -3.9352 -3.6150 -3.6150 -3.2278 -3.2278 -3.0985 -3.0985 -3.0616 -3.0616 -2.5708 -2.5708 -2.3615 -2.3615 -2.1767 -2.1767 -2.0319 -2.0319 -0.7962 -0.7962 -0.1451 -0.1451 -0.1356 -0.1356 0.0081 0.0081 0.9333 0.9333 4.0049 4.0049 5.4602 5.4602 6.8759 6.8759 7.1103 7.1103 7.8188 7.8188 7.9145 7.9145 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 0.9961 0.9961 0.9922 0.9922 0.0033 0.0033 0.0000 0.0000 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 = 0.0000-0.4579-0.0299 ( 8074 PWs) bands (ev): -35.4575 -35.4575 -35.3196 -35.3196 -27.8373 -27.8373 -27.6840 -27.6840 -25.1358 -25.1358 -24.7065 -24.7065 -23.0138 -23.0138 -22.5033 -22.5033 -21.1614 -21.1614 -20.8596 -20.8596 -13.5013 -13.5013 -10.8328 -10.8328 -10.6740 -10.6740 -9.6758 -9.6758 -9.5072 -9.5072 -9.3402 -9.3402 -9.1073 -9.1073 -8.9164 -8.9164 -7.9229 -7.9229 -7.5302 -7.5302 -6.6540 -6.6540 -6.4878 -6.4878 -5.7012 -5.7012 -5.6251 -5.6251 -5.0779 -5.0779 -4.8770 -4.8770 -4.2505 -4.2505 -4.0710 -4.0710 -3.9455 -3.9455 -3.5707 -3.5707 -3.1899 -3.1899 -3.1375 -3.1375 -2.9527 -2.9527 -2.5777 -2.5777 -2.3109 -2.3109 -2.2127 -2.2127 -2.0286 -2.0286 -0.6478 -0.6478 -0.1653 -0.1653 -0.0825 -0.0825 -0.0498 -0.0498 0.8428 0.8428 4.1740 4.1740 5.4346 5.4346 6.6674 6.6674 6.9969 6.9969 7.3591 7.3591 8.2819 8.2819 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 0.9991 0.9991 0.7202 0.7202 0.1888 0.1888 0.0000 0.0000 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 = 0.0000-0.4579-0.7379 ( 8058 PWs) bands (ev): -35.4604 -35.4604 -35.3159 -35.3159 -27.8570 -27.8570 -27.6617 -27.6617 -25.2023 -25.2023 -24.6248 -24.6248 -23.0521 -23.0521 -22.4640 -22.4640 -21.1627 -21.1627 -20.8825 -20.8825 -13.5039 -13.5039 -10.8582 -10.8582 -10.5679 -10.5679 -9.7678 -9.7678 -9.5329 -9.5329 -9.3727 -9.3727 -9.0893 -9.0893 -8.7984 -8.7984 -7.9561 -7.9561 -7.4814 -7.4814 -6.7233 -6.7233 -6.5055 -6.5055 -5.6393 -5.6393 -5.6269 -5.6269 -5.0241 -5.0241 -4.9742 -4.9742 -4.4767 -4.4767 -4.0135 -4.0135 -3.8758 -3.8758 -3.6339 -3.6339 -3.2166 -3.2166 -3.0062 -3.0062 -2.9238 -2.9238 -2.5916 -2.5916 -2.3479 -2.3479 -2.1560 -2.1560 -2.0380 -2.0380 -0.3664 -0.3664 -0.3562 -0.3562 -0.1302 -0.1302 0.0477 0.0477 0.7296 0.7296 4.3876 4.3876 5.3772 5.3772 6.5171 6.5171 6.8120 6.8120 7.1279 7.1279 8.5945 8.5945 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 0.9884 0.9884 0.0002 0.0002 0.0000 0.0000 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 0.0680 0.0664 ( 8067 PWs) bands (ev): -35.4585 -35.4585 -35.3184 -35.3184 -27.8437 -27.8437 -27.6765 -27.6765 -25.1590 -25.1590 -24.6787 -24.6787 -23.0213 -23.0213 -22.4942 -22.4942 -21.1744 -21.1744 -20.8584 -20.8584 -13.4959 -13.4959 -10.7910 -10.7910 -10.6714 -10.6714 -9.8755 -9.8755 -9.5333 -9.5333 -9.2714 -9.2714 -9.0748 -9.0748 -8.8979 -8.8979 -7.7066 -7.7066 -7.5046 -7.5046 -6.7064 -6.7064 -6.5246 -6.5246 -5.6382 -5.6382 -5.5778 -5.5778 -5.1636 -5.1636 -4.9319 -4.9319 -4.4181 -4.4181 -4.1997 -4.1997 -3.7066 -3.7066 -3.6877 -3.6877 -3.2090 -3.2090 -3.0673 -3.0673 -2.9697 -2.9697 -2.5312 -2.5312 -2.2729 -2.2729 -2.1963 -2.1963 -2.0352 -2.0352 -0.5840 -0.5840 -0.3233 -0.3233 -0.1585 -0.1585 -0.0672 -0.0672 0.9176 0.9176 4.0627 4.0627 5.5878 5.5878 7.0165 7.0165 7.1747 7.1747 7.4726 7.4726 8.1674 8.1674 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 0.9985 0.9985 0.4546 0.4546 0.0000 0.0000 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 0.0680 0.3024 ( 8071 PWs) bands (ev): -35.4543 -35.4543 -35.3228 -35.3228 -27.8107 -27.8107 -27.7129 -27.7129 -25.0325 -25.0325 -24.8233 -24.8233 -22.9704 -22.9704 -22.5457 -22.5457 -21.1759 -21.1759 -20.8282 -20.8282 -13.4915 -13.4915 -10.8011 -10.8011 -10.7260 -10.7260 -9.9003 -9.9003 -9.2980 -9.2980 -9.2450 -9.2450 -9.1679 -9.1679 -9.0540 -9.0540 -7.6682 -7.6682 -7.5435 -7.5435 -6.5832 -6.5832 -6.5397 -6.5397 -5.6362 -5.6362 -5.6090 -5.6090 -5.3446 -5.3446 -4.7869 -4.7869 -4.2240 -4.2240 -4.0736 -4.0736 -3.7856 -3.7856 -3.7068 -3.7068 -3.3122 -3.3122 -3.1351 -3.1351 -2.9585 -2.9585 -2.5492 -2.5492 -2.3761 -2.3761 -2.1870 -2.1870 -1.9892 -1.9892 -0.7443 -0.7443 -0.2249 -0.2249 -0.0883 -0.0883 0.0261 0.0261 0.8551 0.8551 4.0878 4.0878 5.3664 5.3664 6.9559 6.9559 7.1754 7.1754 7.5974 7.5974 8.1032 8.1032 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 0.7974 0.7974 0.0009 0.0009 0.0000 0.0000 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 0.0680-0.4056 ( 8076 PWs) bands (ev): -35.4564 -35.4564 -35.3207 -35.3207 -27.8295 -27.8295 -27.6923 -27.6923 -25.1090 -25.1090 -24.7377 -24.7377 -22.9976 -22.9976 -22.5181 -22.5181 -21.1759 -21.1759 -20.8429 -20.8429 -13.4948 -13.4948 -10.7602 -10.7602 -10.7420 -10.7420 -9.8884 -9.8884 -9.4123 -9.4123 -9.2590 -9.2590 -9.1059 -9.1059 -8.9803 -8.9803 -7.6757 -7.6757 -7.5182 -7.5182 -6.6369 -6.6369 -6.5661 -6.5661 -5.6333 -5.6333 -5.5951 -5.5951 -5.3020 -5.3020 -4.8651 -4.8651 -4.2863 -4.2863 -4.0508 -4.0508 -3.7956 -3.7956 -3.7189 -3.7189 -3.3990 -3.3990 -3.0030 -3.0030 -2.8532 -2.8532 -2.5862 -2.5862 -2.3523 -2.3523 -2.2427 -2.2427 -1.9855 -1.9855 -0.6929 -0.6929 -0.1561 -0.1561 -0.0622 -0.0622 0.0395 0.0395 0.7157 0.7157 4.2506 4.2506 5.1868 5.1868 6.7396 6.7396 7.1123 7.1123 7.9143 7.9143 8.0145 8.0145 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 0.9983 0.9983 0.3656 0.3656 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 k = 0.2000 0.0680-0.1696 ( 8070 PWs) bands (ev): -35.4604 -35.4604 -35.3163 -35.3163 -27.8557 -27.8557 -27.6627 -27.6627 -25.1999 -25.1999 -24.6287 -24.6287 -23.0437 -23.0437 -22.4712 -22.4712 -21.1744 -21.1744 -20.8734 -20.8734 -13.4990 -13.4990 -10.8124 -10.8124 -10.6101 -10.6101 -9.8639 -9.8639 -9.6218 -9.6218 -9.2529 -9.2529 -9.0747 -9.0747 -8.8308 -8.8308 -7.7096 -7.7096 -7.4860 -7.4860 -6.7604 -6.7604 -6.5480 -6.5480 -5.6191 -5.6191 -5.5703 -5.5703 -5.1271 -5.1271 -5.0095 -5.0095 -4.3855 -4.3855 -4.2905 -4.2905 -3.7923 -3.7923 -3.6333 -3.6333 -3.2501 -3.2501 -2.9497 -2.9497 -2.8717 -2.8717 -2.5505 -2.5505 -2.3133 -2.3133 -2.1870 -2.1870 -2.0622 -2.0622 -0.4516 -0.4516 -0.3037 -0.3037 -0.1282 -0.1282 -0.1115 -0.1115 0.8078 0.8078 4.1969 4.1969 5.4503 5.4503 6.7406 6.7406 7.0534 7.0534 7.8091 7.8091 8.1386 8.1386 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 0.9866 0.9866 0.9558 0.9558 0.0000 0.0000 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 0.2970 0.1994 ( 8069 PWs) bands (ev): -35.4543 -35.4543 -35.3228 -35.3228 -27.8105 -27.8105 -27.7130 -27.7130 -25.0327 -25.0327 -24.8232 -24.8232 -22.9716 -22.9716 -22.5457 -22.5457 -21.1703 -21.1703 -20.8321 -20.8321 -13.4948 -13.4948 -10.8195 -10.8195 -10.7159 -10.7159 -9.8047 -9.8047 -9.3421 -9.3421 -9.2740 -9.2740 -9.1505 -9.1505 -9.0226 -9.0226 -7.7867 -7.7867 -7.5634 -7.5634 -6.5972 -6.5972 -6.5095 -6.5095 -5.7077 -5.7077 -5.6125 -5.6125 -5.1895 -5.1895 -4.7831 -4.7831 -4.2133 -4.2133 -4.0718 -4.0718 -3.8349 -3.8349 -3.5939 -3.5939 -3.2741 -3.2741 -3.1012 -3.1012 -3.0966 -3.0966 -2.5891 -2.5891 -2.3894 -2.3894 -2.1828 -2.1828 -2.0055 -2.0055 -0.7688 -0.7688 -0.1605 -0.1605 -0.0907 -0.0907 -0.0102 -0.0102 0.9239 0.9239 3.9744 3.9744 5.5357 5.5357 6.6175 6.6175 7.3772 7.3772 7.6556 7.6556 7.9944 7.9944 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 0.9987 0.9987 0.8246 0.8246 0.0125 0.0125 0.0000 0.0000 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 0.2970 0.4354 ( 8088 PWs) bands (ev): -35.4565 -35.4565 -35.3208 -35.3208 -27.8296 -27.8296 -27.6923 -27.6923 -25.1088 -25.1088 -24.7378 -24.7378 -22.9984 -22.9984 -22.5193 -22.5193 -21.1697 -21.1697 -20.8470 -20.8470 -13.4975 -13.4975 -10.8001 -10.8001 -10.7120 -10.7120 -9.8013 -9.8013 -9.3807 -9.3807 -9.2989 -9.2989 -9.1230 -9.1230 -8.9784 -8.9784 -7.7960 -7.7960 -7.5465 -7.5465 -6.6250 -6.6250 -6.5122 -6.5122 -5.7053 -5.7053 -5.6146 -5.6146 -5.1462 -5.1462 -4.8897 -4.8897 -4.2614 -4.2614 -4.0489 -4.0489 -3.8530 -3.8530 -3.6156 -3.6156 -3.2874 -3.2874 -3.0526 -3.0526 -2.9580 -2.9580 -2.6745 -2.6745 -2.3455 -2.3455 -2.2151 -2.2151 -2.0047 -2.0047 -0.7098 -0.7098 -0.1357 -0.1357 -0.0647 -0.0647 -0.0222 -0.0222 0.8653 0.8653 4.1440 4.1440 5.3362 5.3362 6.2594 6.2594 7.3181 7.3181 7.7801 7.7801 8.2030 8.2030 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 0.9922 0.9922 0.4094 0.4094 0.0296 0.0296 0.0000 0.0000 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 0.2970-0.2726 ( 8060 PWs) bands (ev): -35.4603 -35.4603 -35.3163 -35.3163 -27.8557 -27.8557 -27.6628 -27.6628 -25.1994 -25.1994 -24.6287 -24.6287 -23.0470 -23.0470 -22.4691 -22.4691 -21.1705 -21.1705 -20.8763 -20.8763 -13.5012 -13.5012 -10.8358 -10.8358 -10.5891 -10.5891 -9.8102 -9.8102 -9.5850 -9.5850 -9.2889 -9.2889 -9.0743 -9.0743 -8.8260 -8.8260 -7.8309 -7.8309 -7.4832 -7.4832 -6.7331 -6.7331 -6.5473 -6.5473 -5.6250 -5.6250 -5.6117 -5.6117 -5.0639 -5.0639 -5.0293 -5.0293 -4.3994 -4.3994 -4.1171 -4.1171 -3.8336 -3.8336 -3.6197 -3.6197 -3.2230 -3.2230 -3.0176 -3.0176 -2.9144 -2.9144 -2.6478 -2.6478 -2.3386 -2.3386 -2.1659 -2.1659 -2.0547 -2.0547 -0.4334 -0.4334 -0.3121 -0.3121 -0.1110 -0.1110 0.0597 0.0597 0.7560 0.7560 4.3370 4.3370 5.2827 5.2827 6.2359 6.2359 7.2729 7.2729 7.4233 7.4233 8.0180 8.0180 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 0.9542 0.9542 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 k = 0.2000 0.2970-0.0366 ( 8077 PWs) bands (ev): -35.4585 -35.4585 -35.3182 -35.3182 -27.8435 -27.8435 -27.6767 -27.6767 -25.1589 -25.1589 -24.6788 -24.6788 -23.0251 -23.0251 -22.4907 -22.4907 -21.1712 -21.1712 -20.8613 -20.8613 -13.4987 -13.4987 -10.8198 -10.8198 -10.6438 -10.6438 -9.7976 -9.7976 -9.5536 -9.5536 -9.2815 -9.2815 -9.0767 -9.0767 -8.8764 -8.8764 -7.8218 -7.8218 -7.4994 -7.4994 -6.7008 -6.7008 -6.5423 -6.5423 -5.6374 -5.6374 -5.6118 -5.6118 -5.1180 -5.1180 -4.9138 -4.9138 -4.3877 -4.3877 -4.0878 -4.0878 -3.8143 -3.8143 -3.6104 -3.6104 -3.2013 -3.2013 -3.1152 -3.1152 -3.0039 -3.0039 -2.5928 -2.5928 -2.3108 -2.3108 -2.2035 -2.2035 -2.0263 -2.0263 -0.5805 -0.5805 -0.1877 -0.1877 -0.1283 -0.1283 -0.0193 -0.0193 0.8334 0.8334 4.1163 4.1163 5.5452 5.5452 6.7079 6.7079 7.1084 7.1084 7.3469 7.3469 7.8981 7.8981 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 0.9998 0.9998 0.9868 0.9868 0.0241 0.0241 0.0000 0.0000 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 = 0.2000-0.3899-0.1995 ( 8083 PWs) bands (ev): -35.4565 -35.4565 -35.3207 -35.3207 -27.8300 -27.8300 -27.6919 -27.6919 -25.1087 -25.1087 -24.7380 -24.7380 -23.0006 -23.0006 -22.5171 -22.5171 -21.1658 -21.1658 -20.8508 -20.8508 -13.5008 -13.5008 -10.8220 -10.8220 -10.6925 -10.6925 -9.6442 -9.6442 -9.4930 -9.4930 -9.3228 -9.3228 -9.1108 -9.1108 -8.9370 -8.9370 -7.9209 -7.9209 -7.5607 -7.5607 -6.6235 -6.6235 -6.4689 -6.4689 -5.7224 -5.7224 -5.6262 -5.6262 -5.0959 -5.0959 -4.8801 -4.8801 -4.1915 -4.1915 -4.1283 -4.1283 -3.9732 -3.9732 -3.5676 -3.5676 -3.2481 -3.2481 -3.0681 -3.0681 -2.9169 -2.9169 -2.6315 -2.6315 -2.3603 -2.3603 -2.1928 -2.1928 -1.9971 -1.9971 -0.7007 -0.7007 -0.1644 -0.1644 -0.1385 -0.1385 -0.0342 -0.0342 0.9174 0.9174 4.1460 4.1460 5.3142 5.3142 6.4481 6.4481 7.4978 7.4978 7.6627 7.6627 8.3006 8.3006 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 0.9991 0.9991 0.9937 0.9937 0.0688 0.0688 0.0000 0.0000 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 = 0.2000-0.3899 0.0365 ( 8057 PWs) bands (ev): -35.4603 -35.4603 -35.3163 -35.3163 -27.8562 -27.8562 -27.6625 -27.6625 -25.1988 -25.1988 -24.6288 -24.6288 -23.0503 -23.0503 -22.4661 -22.4661 -21.1676 -21.1676 -20.8795 -20.8795 -13.5039 -13.5039 -10.8517 -10.8517 -10.5726 -10.5726 -9.7306 -9.7306 -9.5307 -9.5307 -9.3821 -9.3821 -9.0759 -9.0759 -8.7984 -8.7984 -7.9607 -7.9607 -7.5042 -7.5042 -6.7070 -6.7070 -6.4941 -6.4941 -5.6361 -5.6361 -5.6279 -5.6279 -5.0549 -5.0549 -4.9930 -4.9930 -4.4477 -4.4477 -4.0655 -4.0655 -3.9043 -3.9043 -3.6043 -3.6043 -3.2543 -3.2543 -3.0174 -3.0174 -2.8408 -2.8408 -2.6441 -2.6441 -2.3166 -2.3166 -2.1654 -2.1654 -2.0391 -2.0391 -0.4290 -0.4290 -0.3038 -0.3038 -0.1336 -0.1336 -0.0787 -0.0787 0.8682 0.8682 4.3689 4.3689 5.2598 5.2598 6.2672 6.2672 7.1546 7.1546 7.4549 7.4549 8.3235 8.3235 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 0.9910 0.9910 0.6597 0.6597 0.0000 0.0000 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 = 0.2000-0.3899-0.6715 ( 8051 PWs) bands (ev): -35.4583 -35.4583 -35.3183 -35.3183 -27.8439 -27.8439 -27.6764 -27.6764 -25.1583 -25.1583 -24.6789 -24.6789 -23.0264 -23.0264 -22.4909 -22.4909 -21.1660 -21.1660 -20.8655 -20.8655 -13.5010 -13.5010 -10.8299 -10.8299 -10.6440 -10.6440 -9.6802 -9.6802 -9.5275 -9.5275 -9.3520 -9.3520 -9.0882 -9.0882 -8.8687 -8.8687 -7.9406 -7.9406 -7.4948 -7.4948 -6.6730 -6.6730 -6.5066 -6.5066 -5.6794 -5.6794 -5.6282 -5.6282 -5.0896 -5.0896 -4.9100 -4.9100 -4.3372 -4.3372 -4.1290 -4.1290 -3.9089 -3.9089 -3.6014 -3.6014 -3.2210 -3.2210 -3.0655 -3.0655 -2.9529 -2.9529 -2.5491 -2.5491 -2.3240 -2.3240 -2.2099 -2.2099 -2.0423 -2.0423 -0.5696 -0.5696 -0.2008 -0.2008 -0.0993 -0.0993 0.0499 0.0499 0.7611 0.7611 4.3768 4.3768 5.3209 5.3209 6.4046 6.4046 6.9500 6.9500 7.3726 7.3726 8.0559 8.0559 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 0.9999 0.9999 0.8983 0.8983 0.0002 0.0002 0.0000 0.0000 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 = 0.2000-0.3899-0.4355 ( 8093 PWs) bands (ev): -35.4544 -35.4544 -35.3229 -35.3229 -27.8109 -27.8109 -27.7127 -27.7127 -25.0328 -25.0328 -24.8234 -24.8234 -22.9713 -22.9713 -22.5474 -22.5474 -21.1642 -21.1642 -20.8370 -20.8370 -13.4978 -13.4978 -10.8221 -10.8221 -10.7256 -10.7256 -9.6218 -9.6218 -9.4783 -9.4783 -9.2763 -9.2763 -9.1439 -9.1439 -8.9956 -8.9956 -7.9034 -7.9034 -7.5523 -7.5523 -6.5920 -6.5920 -6.4880 -6.4880 -5.7529 -5.7529 -5.6341 -5.6341 -5.1072 -5.1072 -4.7875 -4.7875 -4.2714 -4.2714 -4.0226 -4.0226 -3.8845 -3.8845 -3.6051 -3.6051 -3.3098 -3.3098 -3.0803 -3.0803 -3.0621 -3.0621 -2.4899 -2.4899 -2.4121 -2.4121 -2.1983 -2.1983 -2.0136 -2.0136 -0.7582 -0.7582 -0.1357 -0.1357 -0.0650 -0.0650 0.0311 0.0311 0.8252 0.8252 4.1627 4.1627 5.3497 5.3497 6.5670 6.5670 7.4476 7.4476 7.4818 7.4818 7.9003 7.9003 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 0.9922 0.9922 0.4157 0.4157 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 k = 0.2000-0.1609-0.0666 ( 8053 PWs) bands (ev): -35.4603 -35.4603 -35.3163 -35.3163 -27.8562 -27.8562 -27.6624 -27.6624 -25.1993 -25.1993 -24.6288 -24.6288 -23.0470 -23.0470 -22.4682 -22.4682 -21.1715 -21.1715 -20.8764 -20.8764 -13.5017 -13.5017 -10.8329 -10.8329 -10.5885 -10.5885 -9.7742 -9.7742 -9.6209 -9.6209 -9.3105 -9.3105 -9.0712 -9.0712 -8.8073 -8.8073 -7.8396 -7.8396 -7.5057 -7.5057 -6.7330 -6.7330 -6.4941 -6.4941 -5.6287 -5.6287 -5.5912 -5.5912 -5.0846 -5.0846 -4.9986 -4.9986 -4.4459 -4.4459 -4.2564 -4.2564 -3.8323 -3.8323 -3.6182 -3.6182 -3.2740 -3.2740 -2.9719 -2.9719 -2.7918 -2.7918 -2.5355 -2.5355 -2.2786 -2.2786 -2.1920 -2.1920 -2.0518 -2.0518 -0.4404 -0.4404 -0.3268 -0.3268 -0.2500 -0.2500 -0.1209 -0.1209 0.9112 0.9112 4.2478 4.2478 5.3823 5.3823 6.7125 6.7125 7.0817 7.0817 7.8893 7.8893 8.2745 8.2745 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 0.9774 0.9774 0.0000 0.0000 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 = 0.2000-0.1609 0.1694 ( 8065 PWs) bands (ev): -35.4583 -35.4583 -35.3183 -35.3183 -27.8441 -27.8441 -27.6762 -27.6762 -25.1585 -25.1585 -24.6788 -24.6788 -23.0227 -23.0227 -22.4944 -22.4944 -21.1693 -21.1693 -20.8626 -20.8626 -13.4983 -13.4983 -10.8055 -10.8055 -10.6673 -10.6673 -9.7822 -9.7822 -9.4949 -9.4949 -9.3334 -9.3334 -9.0883 -9.0883 -8.8901 -8.8901 -7.8242 -7.8242 -7.5002 -7.5002 -6.6753 -6.6753 -6.4894 -6.4894 -5.6714 -5.6714 -5.6121 -5.6121 -5.1139 -5.1139 -4.9295 -4.9295 -4.3786 -4.3786 -4.2597 -4.2597 -3.7974 -3.7974 -3.6517 -3.6517 -3.2413 -3.2413 -3.0226 -3.0226 -2.9087 -2.9087 -2.4857 -2.4857 -2.2930 -2.2930 -2.2014 -2.2014 -2.0536 -2.0536 -0.5787 -0.5787 -0.2541 -0.2541 -0.1573 -0.1573 -0.0550 -0.0550 0.8574 0.8574 4.2740 4.2740 5.3467 5.3467 6.7882 6.7882 7.0392 7.0392 7.7060 7.7060 7.9924 7.9924 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 0.9984 0.9984 0.2545 0.2545 0.0000 0.0000 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 = 0.2000-0.1609-0.5386 ( 8064 PWs) bands (ev): -35.4544 -35.4544 -35.3228 -35.3228 -27.8110 -27.8110 -27.7125 -27.7125 -25.0325 -25.0325 -24.8233 -24.8233 -22.9701 -22.9701 -22.5474 -22.5474 -21.1699 -21.1699 -20.8329 -20.8329 -13.4946 -13.4946 -10.8029 -10.8029 -10.7374 -10.7374 -9.7862 -9.7862 -9.3385 -9.3385 -9.2509 -9.2509 -9.2028 -9.2028 -9.0133 -9.0133 -7.7822 -7.7822 -7.5327 -7.5327 -6.5780 -6.5780 -6.5183 -6.5183 -5.7175 -5.7175 -5.6214 -5.6214 -5.2358 -5.2358 -4.7875 -4.7875 -4.2828 -4.2828 -4.0296 -4.0296 -3.8441 -3.8441 -3.6893 -3.6893 -3.3487 -3.3487 -3.1069 -3.1069 -2.9383 -2.9383 -2.4593 -2.4593 -2.3978 -2.3978 -2.2046 -2.2046 -1.9944 -1.9944 -0.7428 -0.7428 -0.1616 -0.1616 -0.0673 -0.0673 0.0753 0.0753 0.7224 0.7224 4.2841 4.2841 5.2236 5.2236 6.7201 6.7201 7.4559 7.4559 7.5001 7.5001 7.9560 7.9561 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 0.9988 0.9988 0.4567 0.4567 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1609-0.3026 ( 8069 PWs) bands (ev): -35.4564 -35.4564 -35.3207 -35.3207 -27.8299 -27.8299 -27.6919 -27.6919 -25.1090 -25.1090 -24.7379 -24.7379 -22.9999 -22.9999 -22.5159 -22.5159 -21.1721 -21.1721 -20.8465 -20.8465 -13.4981 -13.4981 -10.8027 -10.8027 -10.7022 -10.7022 -9.7818 -9.7818 -9.4629 -9.4629 -9.2909 -9.2909 -9.1026 -9.1026 -8.9388 -8.9388 -7.7985 -7.7985 -7.5338 -7.5338 -6.6337 -6.6337 -6.5253 -6.5253 -5.6530 -5.6530 -5.6165 -5.6165 -5.2367 -5.2367 -4.8528 -4.8528 -4.2458 -4.2458 -4.0506 -4.0506 -4.0212 -4.0212 -3.6074 -3.6074 -3.3539 -3.3539 -3.0359 -3.0359 -2.8096 -2.8096 -2.5241 -2.5241 -2.3775 -2.3775 -2.2233 -2.2233 -1.9787 -1.9787 -0.6856 -0.6856 -0.2006 -0.2006 -0.0841 -0.0841 -0.0423 -0.0423 0.8002 0.8002 4.2477 4.2477 5.2777 5.2777 6.7382 6.7382 7.2379 7.2379 7.7669 7.7670 8.2438 8.2439 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 0.9999 0.9999 0.7424 0.7424 0.1178 0.1178 0.0000 0.0000 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 0.1361 0.1328 ( 8084 PWs) bands (ev): -35.4549 -35.4549 -35.3222 -35.3222 -27.8150 -27.8150 -27.7078 -27.7078 -25.0531 -25.0531 -24.8001 -24.8001 -22.9778 -22.9778 -22.5395 -22.5395 -21.1819 -21.1819 -20.8294 -20.8294 -13.4911 -13.4911 -10.7689 -10.7689 -10.7281 -10.7281 -9.9111 -9.9111 -9.3088 -9.3088 -9.2533 -9.2533 -9.1177 -9.1177 -9.0257 -9.0257 -7.6892 -7.6892 -7.5408 -7.5408 -6.6010 -6.6010 -6.5512 -6.5512 -5.6517 -5.6517 -5.5994 -5.5994 -5.2781 -5.2781 -4.8414 -4.8414 -4.2950 -4.2950 -4.0750 -4.0750 -3.6988 -3.6988 -3.6600 -3.6600 -3.2816 -3.2816 -3.1672 -3.1672 -3.1125 -3.1125 -2.5955 -2.5955 -2.4253 -2.4253 -2.1897 -2.1897 -1.9901 -1.9901 -0.7113 -0.7113 -0.1565 -0.1565 -0.0793 -0.0793 0.0052 0.0052 0.9014 0.9014 3.9215 3.9215 5.4758 5.4758 6.7217 6.7217 7.3694 7.3694 7.4763 7.4763 7.9931 7.9931 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 0.9983 0.9983 0.6696 0.6696 0.0041 0.0041 0.0000 0.0000 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 0.1361 0.3688 ( 8092 PWs) bands (ev): -35.4555 -35.4555 -35.3216 -35.3216 -27.8216 -27.8216 -27.7006 -27.7006 -25.0801 -25.0801 -24.7702 -24.7702 -22.9871 -22.9871 -22.5299 -22.5299 -21.1822 -21.1822 -20.8342 -20.8342 -13.4926 -13.4926 -10.7485 -10.7485 -10.7423 -10.7423 -9.9062 -9.9062 -9.3392 -9.3392 -9.2554 -9.2554 -9.1004 -9.1004 -9.0031 -9.0031 -7.6844 -7.6844 -7.5357 -7.5357 -6.6161 -6.6161 -6.5693 -6.5693 -5.6479 -5.6479 -5.5980 -5.5980 -5.2805 -5.2805 -4.8757 -4.8757 -4.2950 -4.2950 -4.0180 -4.0180 -3.7309 -3.7309 -3.7151 -3.7151 -3.3166 -3.3166 -3.0781 -3.0781 -3.0411 -3.0411 -2.6669 -2.6669 -2.4192 -2.4192 -2.2014 -2.2014 -1.9862 -1.9862 -0.7067 -0.7067 -0.1382 -0.1382 -0.0525 -0.0525 0.0194 0.0194 0.8792 0.8792 4.0040 4.0040 5.3199 5.3199 6.5909 6.5909 7.4597 7.4597 7.5743 7.5743 7.7494 7.7494 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 0.9935 0.9935 0.2211 0.2211 0.0014 0.0014 0.0000 0.0000 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 0.1361-0.3392 ( 8086 PWs) bands (ev): -35.4599 -35.4599 -35.3168 -35.3168 -27.8527 -27.8527 -27.6658 -27.6658 -25.1906 -25.1906 -24.6398 -24.6398 -23.0396 -23.0396 -22.4765 -22.4765 -21.1815 -21.1815 -20.8670 -20.8670 -13.4980 -13.4980 -10.8022 -10.8022 -10.6183 -10.6183 -9.8755 -9.8755 -9.5615 -9.5615 -9.2428 -9.2428 -9.0535 -9.0535 -8.8452 -8.8452 -7.7086 -7.7086 -7.4845 -7.4845 -6.7375 -6.7375 -6.6062 -6.6062 -5.6094 -5.6094 -5.5844 -5.5844 -5.1692 -5.1692 -5.0390 -5.0390 -4.3624 -4.3624 -4.1408 -4.1408 -3.7963 -3.7963 -3.6348 -3.6348 -3.2734 -3.2734 -3.0059 -3.0059 -2.9486 -2.9486 -2.6958 -2.6958 -2.3215 -2.3215 -2.2035 -2.2035 -2.0523 -2.0523 -0.5011 -0.5011 -0.2533 -0.2533 -0.1083 -0.1083 0.0812 0.0812 0.8128 0.8128 4.1864 4.1864 5.1776 5.1776 6.5668 6.5668 7.0008 7.0008 7.6282 7.6282 7.9238 7.9238 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 0.9447 0.9447 0.0000 0.0000 0.0000 0.0000 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 0.1361-0.1032 ( 8084 PWs) bands (ev): -35.4593 -35.4593 -35.3175 -35.3175 -27.8487 -27.8487 -27.6704 -27.6704 -25.1769 -25.1769 -24.6566 -24.6566 -23.0320 -23.0320 -22.4844 -22.4844 -21.1812 -21.1812 -20.8622 -20.8622 -13.4966 -13.4966 -10.7945 -10.7945 -10.6365 -10.6365 -9.8797 -9.8797 -9.5385 -9.5385 -9.2544 -9.2544 -9.0472 -9.0472 -8.8667 -8.8667 -7.7118 -7.7118 -7.4973 -7.4973 -6.7265 -6.7265 -6.5736 -6.5736 -5.6267 -5.6267 -5.5829 -5.5829 -5.1468 -5.1468 -5.0141 -5.0141 -4.3934 -4.3934 -4.1583 -4.1583 -3.7578 -3.7578 -3.6411 -3.6411 -3.1998 -3.1998 -3.1178 -3.1178 -2.9718 -2.9718 -2.6539 -2.6539 -2.3211 -2.3211 -2.1998 -2.1998 -2.0432 -2.0432 -0.5376 -0.5376 -0.2245 -0.2245 -0.1173 -0.1173 0.0215 0.0215 0.8447 0.8447 4.0671 4.0671 5.3730 5.3730 6.6981 6.6981 6.9878 6.9878 7.5686 7.5686 8.0045 8.0045 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 0.9708 0.9708 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 k = 0.4000 0.3650 0.2658 ( 8096 PWs) bands (ev): -35.4556 -35.4556 -35.3216 -35.3216 -27.8221 -27.8221 -27.7003 -27.7003 -25.0799 -25.0799 -24.7703 -24.7703 -22.9870 -22.9870 -22.5317 -22.5317 -21.1761 -21.1761 -20.8386 -20.8386 -13.4955 -13.4955 -10.7823 -10.7823 -10.7199 -10.7199 -9.8020 -9.8020 -9.3375 -9.3375 -9.2825 -9.2825 -9.1393 -9.1393 -8.9757 -8.9757 -7.8073 -7.8073 -7.5532 -7.5532 -6.6007 -6.6007 -6.5079 -6.5079 -5.7192 -5.7192 -5.6135 -5.6135 -5.1462 -5.1462 -4.8878 -4.8878 -4.3434 -4.3434 -4.0411 -4.0411 -3.8245 -3.8245 -3.5997 -3.5997 -3.2627 -3.2627 -3.1403 -3.1403 -3.0298 -3.0298 -2.6430 -2.6430 -2.3944 -2.3944 -2.1913 -2.1913 -1.9948 -1.9948 -0.7103 -0.7103 -0.1280 -0.1280 -0.1089 -0.1089 0.0145 0.0145 0.8980 0.8980 4.0448 4.0448 5.3906 5.3906 6.2288 6.2288 7.6530 7.6530 7.8341 7.8341 7.9280 7.9280 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 0.9865 0.9865 0.9471 0.9471 0.0021 0.0021 0.0000 0.0000 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 0.3650 0.5018 ( 8084 PWs) bands (ev): -35.4599 -35.4599 -35.3169 -35.3169 -27.8531 -27.8531 -27.6655 -27.6655 -25.1900 -25.1900 -24.6399 -24.6399 -23.0420 -23.0420 -22.4752 -22.4752 -21.1775 -21.1775 -20.8705 -20.8705 -13.5005 -13.5005 -10.8230 -10.8230 -10.6013 -10.6013 -9.7932 -9.7932 -9.5376 -9.5376 -9.3006 -9.3006 -9.0499 -9.0499 -8.8380 -8.8380 -7.8363 -7.8363 -7.5115 -7.5115 -6.7070 -6.7070 -6.5368 -6.5368 -5.6403 -5.6403 -5.6052 -5.6052 -5.0872 -5.0872 -5.0614 -5.0614 -4.3430 -4.3430 -4.1688 -4.1688 -3.8744 -3.8744 -3.5863 -3.5863 -3.2424 -3.2424 -3.0523 -3.0523 -2.9124 -2.9124 -2.6777 -2.6777 -2.3247 -2.3247 -2.1808 -2.1808 -2.0539 -2.0539 -0.4887 -0.4887 -0.2743 -0.2743 -0.1038 -0.1038 0.0045 0.0045 0.8713 0.8713 4.2566 4.2566 5.2240 5.2240 6.0541 6.0541 7.5050 7.5050 7.7692 7.7692 7.8115 7.8115 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 0.9249 0.9249 0.0043 0.0043 0.0000 0.0000 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 0.3650-0.2062 ( 8067 PWs) bands (ev): -35.4592 -35.4592 -35.3174 -35.3174 -27.8488 -27.8488 -27.6703 -27.6703 -25.1766 -25.1766 -24.6566 -24.6566 -23.0355 -23.0355 -22.4808 -22.4808 -21.1786 -21.1786 -20.8651 -20.8651 -13.4993 -13.4993 -10.8166 -10.8166 -10.6156 -10.6156 -9.7941 -9.7941 -9.5529 -9.5529 -9.2774 -9.2774 -9.0559 -9.0559 -8.8402 -8.8402 -7.8327 -7.8327 -7.4854 -7.4854 -6.7067 -6.7067 -6.5802 -6.5802 -5.6195 -5.6195 -5.6091 -5.6091 -5.1522 -5.1522 -4.9810 -4.9810 -4.4152 -4.4152 -4.0126 -4.0126 -3.8809 -3.8809 -3.6459 -3.6459 -3.2897 -3.2897 -3.0077 -3.0077 -2.9623 -2.9623 -2.6756 -2.6756 -2.3209 -2.3209 -2.2097 -2.2097 -2.0331 -2.0331 -0.5273 -0.5273 -0.2110 -0.2110 -0.1242 -0.1242 0.0764 0.0764 0.8221 0.8221 4.2814 4.2814 5.2039 5.2039 6.4021 6.4021 7.2024 7.2024 7.3626 7.3626 7.7839 7.7839 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 0.9822 0.9822 0.0000 0.0000 0.0000 0.0000 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 0.3650 0.0298 ( 8076 PWs) bands (ev): -35.4548 -35.4548 -35.3222 -35.3222 -27.8151 -27.8151 -27.7077 -27.7077 -25.0533 -25.0533 -24.8002 -24.8002 -22.9791 -22.9791 -22.5388 -22.5388 -21.1772 -21.1772 -20.8334 -20.8334 -13.4943 -13.4943 -10.7895 -10.7895 -10.7168 -10.7168 -9.8089 -9.8089 -9.3586 -9.3586 -9.2707 -9.2707 -9.1233 -9.1233 -8.9800 -8.9800 -7.8006 -7.8006 -7.5327 -7.5327 -6.6068 -6.6068 -6.5455 -6.5455 -5.6936 -5.6936 -5.6105 -5.6105 -5.2121 -5.2121 -4.8277 -4.8277 -4.2298 -4.2298 -4.1129 -4.1129 -3.8409 -3.8409 -3.5948 -3.5948 -3.2446 -3.2446 -3.1691 -3.1691 -3.0923 -3.0923 -2.5694 -2.5694 -2.4544 -2.4544 -2.1930 -2.1930 -1.9961 -1.9961 -0.7026 -0.7026 -0.1457 -0.1457 -0.0575 -0.0575 0.0501 0.0501 0.8554 0.8554 4.0670 4.0670 5.3665 5.3665 6.6626 6.6626 7.2137 7.2137 7.4841 7.4841 7.8763 7.8763 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 0.9963 0.9963 0.2902 0.2902 0.0002 0.0002 0.0000 0.0000 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 = 0.4000-0.3218-0.1331 ( 8072 PWs) bands (ev): -35.4597 -35.4597 -35.3169 -35.3169 -27.8537 -27.8537 -27.6651 -27.6651 -25.1895 -25.1895 -24.6400 -24.6400 -23.0451 -23.0451 -22.4720 -22.4720 -21.1749 -21.1749 -20.8737 -20.8737 -13.5032 -13.5032 -10.8379 -10.8379 -10.5861 -10.5861 -9.6728 -9.6728 -9.5280 -9.5280 -9.3907 -9.3907 -9.0556 -9.0556 -8.8026 -8.8026 -7.9672 -7.9672 -7.5283 -7.5283 -6.6795 -6.6795 -6.4800 -6.4800 -5.6433 -5.6433 -5.6275 -5.6275 -5.0930 -5.0930 -5.0068 -5.0068 -4.4070 -4.4070 -4.1745 -4.1745 -3.9671 -3.9671 -3.5687 -3.5687 -3.3131 -3.3131 -2.9938 -2.9938 -2.8523 -2.8523 -2.5374 -2.5374 -2.3041 -2.3041 -2.1965 -2.1965 -2.0487 -2.0487 -0.4847 -0.4847 -0.2681 -0.2681 -0.1430 -0.1430 -0.0942 -0.0942 0.8863 0.8863 4.4325 4.4325 5.0878 5.0878 6.1020 6.1020 7.5058 7.5058 7.9522 7.9522 8.0296 8.0296 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 0.9955 0.9955 0.8590 0.8590 0.0000 0.0000 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 = 0.4000-0.3218 0.1029 ( 8072 PWs) bands (ev): -35.4592 -35.4592 -35.3175 -35.3175 -27.8495 -27.8495 -27.6698 -27.6698 -25.1759 -25.1759 -24.6568 -24.6568 -23.0371 -23.0371 -22.4804 -22.4804 -21.1740 -21.1740 -20.8691 -20.8691 -13.5018 -13.5018 -10.8293 -10.8293 -10.6096 -10.6096 -9.6615 -9.6615 -9.5320 -9.5320 -9.3745 -9.3745 -9.0623 -9.0623 -8.8230 -8.8230 -7.9622 -7.9622 -7.5064 -7.5064 -6.6733 -6.6733 -6.4978 -6.4978 -5.6589 -5.6589 -5.6288 -5.6288 -5.1052 -5.1052 -4.9726 -4.9726 -4.3843 -4.3843 -4.2025 -4.2025 -3.8996 -3.8996 -3.6060 -3.6060 -3.3228 -3.3228 -2.9882 -2.9882 -2.8906 -2.8906 -2.5354 -2.5354 -2.3212 -2.3212 -2.2005 -2.2005 -2.0497 -2.0497 -0.5198 -0.5198 -0.2472 -0.2472 -0.1128 -0.1128 -0.0445 -0.0445 0.8631 0.8631 4.4731 4.4731 5.0972 5.0972 6.2155 6.2155 7.2510 7.2510 7.6320 7.6320 7.9667 7.9667 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 0.9596 0.9596 0.1360 0.1360 0.0000 0.0000 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 = 0.4000-0.3218-0.6051 ( 8053 PWs) bands (ev): -35.4547 -35.4547 -35.3222 -35.3222 -27.8158 -27.8158 -27.7071 -27.7071 -25.0531 -25.0531 -24.8003 -24.8003 -22.9784 -22.9784 -22.5408 -22.5408 -21.1712 -21.1712 -20.8383 -20.8383 -13.4972 -13.4972 -10.7946 -10.7946 -10.7240 -10.7240 -9.6117 -9.6117 -9.4985 -9.4985 -9.2696 -9.2696 -9.1312 -9.1312 -8.9528 -8.9528 -7.9172 -7.9172 -7.5225 -7.5225 -6.5931 -6.5931 -6.5100 -6.5100 -5.7500 -5.7500 -5.6379 -5.6379 -5.1309 -5.1309 -4.8292 -4.8292 -4.3369 -4.3369 -4.0682 -4.0682 -3.8848 -3.8848 -3.6283 -3.6283 -3.2206 -3.2206 -3.1207 -3.1207 -3.0674 -3.0674 -2.5104 -2.5104 -2.4547 -2.4547 -2.1736 -2.1736 -2.0037 -2.0037 -0.7044 -0.7044 -0.1389 -0.1389 -0.0900 -0.0900 0.0964 0.0964 0.8058 0.8058 4.3645 4.3645 5.1561 5.1561 6.6590 6.6590 6.9702 6.9702 7.5732 7.5732 7.9439 7.9439 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 0.9939 0.9939 0.8168 0.8168 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3218-0.3691 ( 8090 PWs) bands (ev): -35.4557 -35.4557 -35.3216 -35.3216 -27.8226 -27.8226 -27.6998 -27.6998 -25.0799 -25.0799 -24.7704 -24.7704 -22.9885 -22.9885 -22.5304 -22.5304 -21.1720 -21.1720 -20.8428 -20.8428 -13.4988 -13.4988 -10.7991 -10.7991 -10.7095 -10.7095 -9.6163 -9.6163 -9.4997 -9.4997 -9.2895 -9.2895 -9.1153 -9.1153 -8.9366 -8.9366 -7.9260 -7.9260 -7.5374 -7.5374 -6.6022 -6.6022 -6.4912 -6.4912 -5.7403 -5.7403 -5.6336 -5.6336 -5.1249 -5.1249 -4.8664 -4.8664 -4.3074 -4.3074 -4.1116 -4.1116 -3.9029 -3.9029 -3.6000 -3.6000 -3.3357 -3.3357 -3.0552 -3.0552 -2.9617 -2.9617 -2.5485 -2.5485 -2.4181 -2.4181 -2.1841 -2.1841 -1.9934 -1.9934 -0.6986 -0.6986 -0.1528 -0.1528 -0.1044 -0.1044 0.0460 0.0460 0.8354 0.8354 4.3261 4.3261 5.1448 5.1448 6.4058 6.4058 7.4460 7.4460 7.7422 7.7422 7.9802 7.9802 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 0.9978 0.9978 0.9281 0.9281 0.0002 0.0002 0.0000 0.0000 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 = 0.4000-0.0929-0.0002 ( 8083 PWs) bands (ev): -35.4592 -35.4592 -35.3176 -35.3176 -27.8493 -27.8493 -27.6699 -27.6699 -25.1763 -25.1763 -24.6567 -24.6567 -23.0336 -23.0336 -22.4839 -22.4839 -21.1768 -21.1768 -20.8661 -20.8661 -13.4991 -13.4991 -10.8112 -10.8112 -10.6263 -10.6263 -9.7801 -9.7801 -9.5144 -9.5144 -9.3241 -9.3241 -9.0550 -9.0550 -8.8523 -8.8523 -7.8401 -7.8401 -7.5174 -7.5174 -6.6906 -6.6906 -6.4932 -6.4932 -5.6612 -5.6612 -5.6044 -5.6044 -5.0862 -5.0862 -5.0158 -5.0158 -4.3667 -4.3667 -4.2875 -4.2875 -3.8422 -3.8422 -3.5947 -3.5947 -3.2939 -3.2939 -3.0041 -3.0041 -2.9279 -2.9279 -2.5292 -2.5292 -2.3053 -2.3053 -2.1946 -2.1946 -2.0571 -2.0571 -0.5275 -0.5275 -0.2726 -0.2726 -0.1384 -0.1384 -0.0646 -0.0646 0.8898 0.8898 4.2106 4.2106 5.3144 5.3144 6.3269 6.3269 7.2773 7.2773 7.8528 7.8528 8.3566 8.3566 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 0.9936 0.9936 0.4079 0.4079 0.0000 0.0000 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 = 0.4000-0.0929 0.2358 ( 8070 PWs) bands (ev): -35.4548 -35.4548 -35.3222 -35.3222 -27.8156 -27.8156 -27.7073 -27.7073 -25.0529 -25.0529 -24.8003 -24.8003 -22.9771 -22.9771 -22.5416 -22.5416 -21.1760 -21.1760 -20.8342 -20.8342 -13.4941 -13.4941 -10.7734 -10.7734 -10.7373 -10.7373 -9.7945 -9.7945 -9.3342 -9.3342 -9.2628 -9.2628 -9.1737 -9.1737 -8.9785 -8.9785 -7.8032 -7.8032 -7.5312 -7.5312 -6.5835 -6.5835 -6.5197 -6.5197 -5.7191 -5.7191 -5.6196 -5.6196 -5.1919 -5.1919 -4.8403 -4.8403 -4.3788 -4.3788 -4.0335 -4.0335 -3.8155 -3.8155 -3.6561 -3.6561 -3.2086 -3.2086 -3.1483 -3.1483 -3.0948 -3.0948 -2.5497 -2.5497 -2.4074 -2.4074 -2.1724 -2.1724 -1.9958 -1.9958 -0.7037 -0.7037 -0.1697 -0.1697 -0.1219 -0.1219 0.0564 0.0564 0.8709 0.8709 4.1479 4.1479 5.2907 5.2907 6.6368 6.6368 7.2185 7.2185 7.7638 7.7638 8.0629 8.0629 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 0.9994 0.9994 0.9790 0.9790 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 k = 0.4000-0.0929-0.4722 ( 8066 PWs) bands (ev): -35.4555 -35.4555 -35.3216 -35.3216 -27.8221 -27.8221 -27.7002 -27.7002 -25.0801 -25.0801 -24.7703 -24.7703 -22.9886 -22.9886 -22.5285 -22.5285 -21.1782 -21.1782 -20.8382 -20.8382 -13.4958 -13.4958 -10.7824 -10.7824 -10.7157 -10.7157 -9.7968 -9.7968 -9.3978 -9.3978 -9.2738 -9.2738 -9.1086 -9.1086 -8.9529 -8.9529 -7.8005 -7.8005 -7.5195 -7.5195 -6.6165 -6.6165 -6.5567 -6.5567 -5.6704 -5.6704 -5.6144 -5.6144 -5.2589 -5.2589 -4.8531 -4.8531 -4.2357 -4.2357 -4.0822 -4.0822 -3.9086 -3.9086 -3.6545 -3.6545 -3.3413 -3.3413 -3.0573 -3.0573 -2.9456 -2.9456 -2.5524 -2.5524 -2.4660 -2.4660 -2.1936 -2.1936 -1.9861 -1.9861 -0.6840 -0.6840 -0.1679 -0.1679 -0.0632 -0.0632 0.0807 0.0807 0.7972 0.7972 4.2499 4.2499 5.1583 5.1583 6.8745 6.8745 7.1022 7.1022 7.5076 7.5076 7.7133 7.7133 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 0.9993 0.9993 0.3834 0.3834 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0929-0.2362 ( 8059 PWs) bands (ev): -35.4598 -35.4598 -35.3167 -35.3167 -27.8532 -27.8532 -27.6653 -27.6653 -25.1900 -25.1900 -24.6399 -24.6399 -23.0427 -23.0427 -22.4732 -22.4732 -21.1790 -21.1790 -20.8702 -20.8702 -13.5008 -13.5008 -10.8213 -10.8213 -10.5985 -10.5985 -9.7774 -9.7774 -9.5747 -9.5747 -9.2958 -9.2958 -9.0511 -9.0511 -8.8169 -8.8169 -7.8389 -7.8389 -7.5025 -7.5025 -6.7106 -6.7106 -6.5481 -6.5481 -5.6187 -5.6187 -5.5972 -5.5972 -5.1552 -5.1552 -5.0027 -5.0027 -4.4205 -4.4205 -4.1526 -4.1526 -3.8992 -3.8992 -3.6071 -3.6071 -3.3300 -3.3300 -2.9721 -2.9721 -2.8668 -2.8668 -2.5723 -2.5723 -2.2936 -2.2936 -2.2229 -2.2229 -2.0458 -2.0458 -0.4932 -0.4932 -0.2480 -0.2480 -0.1321 -0.1321 -0.0342 -0.0342 0.8252 0.8252 4.3171 4.3171 5.1782 5.1782 6.4174 6.4174 7.2597 7.2597 7.5809 7.5809 8.0327 8.0327 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 0.9899 0.9899 0.0687 0.0687 0.0000 0.0000 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 -0.0697 ev ! total energy = -460.03346514 Ry Harris-Foulkes estimate = -460.03346514 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -469.95236763 Ry hartree contribution = 269.28702840 Ry xc contribution = -103.74300316 Ry ewald contribution = -155.62418760 Ry smearing contrib. (-TS) = -0.00093515 Ry convergence has been achieved in 21 iterations Writing output data file H6OF4.save init_run : 11.74s CPU 6.22s WALL ( 1 calls) electrons : 567.78s CPU 303.89s WALL ( 1 calls) Called by init_run: wfcinit : 10.60s CPU 5.51s WALL ( 1 calls) potinit : 0.43s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 461.28s CPU 248.68s WALL ( 21 calls) sum_band : 104.52s CPU 54.15s WALL ( 21 calls) v_of_rho : 0.39s CPU 0.20s WALL ( 22 calls) v_h : 0.01s CPU 0.01s WALL ( 22 calls) v_xc : 0.38s CPU 0.19s WALL ( 22 calls) newd : 0.97s CPU 0.49s WALL ( 22 calls) mix_rho : 0.32s CPU 0.17s WALL ( 21 calls) Called by c_bands: init_us_2 : 1.60s CPU 0.82s WALL ( 1806 calls) cegterg : 452.26s CPU 244.08s WALL ( 882 calls) Called by sum_band: sum_band:bec : 3.13s CPU 1.62s WALL ( 882 calls) addusdens : 0.88s CPU 0.46s WALL ( 21 calls) Called by *egterg: h_psi : 312.56s CPU 165.00s WALL ( 2631 calls) s_psi : 16.75s CPU 8.57s WALL ( 2631 calls) g_psi : 0.61s CPU 0.29s WALL ( 1707 calls) cdiaghg : 71.56s CPU 42.30s WALL ( 2589 calls) cegterg:over : 19.17s CPU 10.39s WALL ( 1707 calls) cegterg:upda : 13.35s CPU 7.33s WALL ( 1707 calls) cegterg:last : 6.17s CPU 3.82s WALL ( 882 calls) cdiaghg:chol : 4.05s CPU 2.44s WALL ( 2589 calls) cdiaghg:inve : 2.98s CPU 1.73s WALL ( 2589 calls) cdiaghg:para : 4.70s CPU 2.80s WALL ( 5178 calls) Called by h_psi: h_psi:vloc : 272.47s CPU 144.13s WALL ( 2631 calls) h_psi:vnl : 38.92s CPU 20.16s WALL ( 2631 calls) add_vuspsi : 18.94s CPU 9.80s WALL ( 2631 calls) General routines calbec : 29.11s CPU 14.97s WALL ( 3513 calls) fft : 0.90s CPU 0.51s WALL ( 666 calls) ffts : 0.13s CPU 0.07s WALL ( 172 calls) fftw : 330.58s CPU 174.21s WALL ( 929888 calls) interpolate : 0.31s CPU 0.17s WALL ( 172 calls) Parallel routines fft_scatter : 170.16s CPU 90.05s WALL ( 930726 calls) PWSCF : 9m46.06s CPU 5m19.15s WALL This run was terminated on: 19:43: 9 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=