Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:28: 0 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 71 45 13 2281 1135 173 Max 72 46 14 2285 1158 177 Sum 5175 3267 937 164393 82555 12633 bravais-lattice index = 14 lattice parameter (alat) = 14.8322 a.u. unit-cell volume = 1725.3889 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 14.832204 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.679193 celldm(5)= -0.679193 celldm(6)= 0.358387 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.358387 0.933573 0.000000 ) a(3) = ( -0.679193 -0.466787 0.566398 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.383887 0.882772 ) b(2) = ( 0.000000 1.071153 0.882772 ) b(3) = ( 0.000000 0.000000 1.765543 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) 2 Sym. Ops., with inversion, found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3208066 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4667866 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 73 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 0.3531087), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.7062173), wk = 0.0250000 k( 4) = ( 0.0000000 0.2677883 0.2206929), wk = 0.0125000 k( 5) = ( 0.0000000 0.2677883 0.5738016), wk = 0.0125000 k( 6) = ( 0.0000000 0.2677883 0.9269102), wk = 0.0125000 k( 7) = ( 0.0000000 0.2677883 -0.4855244), wk = 0.0125000 k( 8) = ( 0.0000000 0.2677883 -0.1324157), wk = 0.0125000 k( 9) = ( 0.0000000 -0.5355767 -0.4413858), wk = 0.0062500 k( 10) = ( 0.0000000 -0.5355767 -0.0882772), wk = 0.0125000 k( 11) = ( 0.0000000 -0.5355767 0.2648315), wk = 0.0125000 k( 12) = ( 0.2500000 -0.0959718 0.2206929), wk = 0.0125000 k( 13) = ( 0.2500000 -0.0959718 0.5738016), wk = 0.0125000 k( 14) = ( 0.2500000 -0.0959718 0.9269102), wk = 0.0125000 k( 15) = ( 0.2500000 -0.0959718 -0.4855244), wk = 0.0125000 k( 16) = ( 0.2500000 -0.0959718 -0.1324157), wk = 0.0125000 k( 17) = ( 0.2500000 0.1718165 0.4413858), wk = 0.0125000 k( 18) = ( 0.2500000 0.1718165 0.7944945), wk = 0.0125000 k( 19) = ( 0.2500000 0.1718165 1.1476032), wk = 0.0125000 k( 20) = ( 0.2500000 0.1718165 -0.2648315), wk = 0.0125000 k( 21) = ( 0.2500000 0.1718165 0.0882772), wk = 0.0125000 k( 22) = ( 0.2500000 -0.6315485 -0.2206929), wk = 0.0125000 k( 23) = ( 0.2500000 -0.6315485 0.1324157), wk = 0.0125000 k( 24) = ( 0.2500000 -0.6315485 0.4855244), wk = 0.0125000 k( 25) = ( 0.2500000 -0.6315485 -0.9269102), wk = 0.0125000 k( 26) = ( 0.2500000 -0.6315485 -0.5738016), wk = 0.0125000 k( 27) = ( 0.2500000 -0.3637602 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.3637602 0.3531087), wk = 0.0250000 k( 29) = ( 0.2500000 -0.3637602 0.7062173), wk = 0.0250000 k( 30) = ( -0.5000000 0.1919436 -0.4413858), wk = 0.0062500 k( 31) = ( -0.5000000 0.1919436 -0.0882772), wk = 0.0125000 k( 32) = ( -0.5000000 0.1919436 0.2648315), wk = 0.0125000 k( 33) = ( -0.5000000 0.4597320 -0.2206929), wk = 0.0125000 k( 34) = ( -0.5000000 0.4597320 0.1324157), wk = 0.0125000 k( 35) = ( -0.5000000 0.4597320 0.4855244), wk = 0.0125000 k( 36) = ( -0.5000000 0.4597320 -0.9269102), wk = 0.0125000 k( 37) = ( -0.5000000 0.4597320 -0.5738016), wk = 0.0125000 k( 38) = ( -0.5000000 -0.3436330 -0.8827717), wk = 0.0125000 k( 39) = ( -0.5000000 -0.3436330 -0.5296630), wk = 0.0250000 k( 40) = ( -0.5000000 -0.3436330 -0.1765543), wk = 0.0250000 k( 41) = ( 0.0000000 -0.2677883 0.2206929), wk = 0.0125000 k( 42) = ( 0.0000000 -0.2677883 0.5738016), wk = 0.0125000 k( 43) = ( 0.0000000 -0.2677883 0.9269102), wk = 0.0125000 k( 44) = ( 0.0000000 -0.2677883 -0.4855244), wk = 0.0125000 k( 45) = ( 0.0000000 -0.2677883 -0.1324157), wk = 0.0125000 k( 46) = ( 0.0000000 0.5355767 -0.4413858), wk = 0.0062500 k( 47) = ( 0.0000000 0.5355767 -0.0882772), wk = 0.0125000 k( 48) = ( 0.0000000 0.5355767 0.2648315), wk = 0.0125000 k( 49) = ( -0.2500000 0.0959718 0.2206929), wk = 0.0125000 k( 50) = ( -0.2500000 0.0959718 0.5738016), wk = 0.0125000 k( 51) = ( -0.2500000 0.0959718 0.9269102), wk = 0.0125000 k( 52) = ( -0.2500000 0.0959718 -0.4855244), wk = 0.0125000 k( 53) = ( -0.2500000 0.0959718 -0.1324157), wk = 0.0125000 k( 54) = ( -0.2500000 -0.1718165 0.4413858), wk = 0.0125000 k( 55) = ( -0.2500000 -0.1718165 0.7944945), wk = 0.0125000 k( 56) = ( -0.2500000 -0.1718165 1.1476032), wk = 0.0125000 k( 57) = ( -0.2500000 -0.1718165 -0.2648315), wk = 0.0125000 k( 58) = ( -0.2500000 -0.1718165 0.0882772), wk = 0.0125000 k( 59) = ( -0.2500000 0.6315485 -0.2206929), wk = 0.0125000 k( 60) = ( -0.2500000 0.6315485 0.1324157), wk = 0.0125000 k( 61) = ( -0.2500000 0.6315485 0.4855244), wk = 0.0125000 k( 62) = ( -0.2500000 0.6315485 -0.9269102), wk = 0.0125000 k( 63) = ( -0.2500000 0.6315485 -0.5738016), wk = 0.0125000 k( 64) = ( -0.2500000 0.3637602 0.3531087), wk = 0.0250000 k( 65) = ( -0.2500000 0.3637602 0.7062173), wk = 0.0250000 k( 66) = ( 0.5000000 -0.1919436 -0.4413858), wk = 0.0062500 k( 67) = ( 0.5000000 -0.1919436 -0.0882772), wk = 0.0125000 k( 68) = ( 0.5000000 -0.1919436 0.2648315), wk = 0.0125000 k( 69) = ( 0.5000000 -0.4597320 -0.2206929), wk = 0.0125000 k( 70) = ( 0.5000000 -0.4597320 0.1324157), wk = 0.0125000 k( 71) = ( 0.5000000 -0.4597320 0.4855244), wk = 0.0125000 k( 72) = ( 0.5000000 -0.4597320 -0.9269102), wk = 0.0125000 k( 73) = ( 0.5000000 -0.4597320 -0.5738016), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0125000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0125000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0062500 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0125000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0125000 k( 12) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0125000 k( 13) = ( 0.2500000 -0.0000000 0.2000000), wk = 0.0125000 k( 14) = ( 0.2500000 -0.0000000 0.4000000), wk = 0.0125000 k( 15) = ( 0.2500000 -0.0000000 -0.4000000), wk = 0.0125000 k( 16) = ( 0.2500000 -0.0000000 -0.2000000), wk = 0.0125000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0125000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0125000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0125000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0125000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0125000 k( 22) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0125000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0125000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0125000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0125000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0125000 k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0062500 k( 31) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0125000 k( 32) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0125000 k( 33) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0125000 k( 34) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0125000 k( 35) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0125000 k( 36) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0125000 k( 37) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0125000 k( 38) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 39) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 k( 41) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0125000 k( 42) = ( 0.0000000 -0.2500000 0.4500000), wk = 0.0125000 k( 43) = ( 0.0000000 -0.2500000 0.6500000), wk = 0.0125000 k( 44) = ( 0.0000000 -0.2500000 -0.1500000), wk = 0.0125000 k( 45) = ( 0.0000000 -0.2500000 0.0500000), wk = 0.0125000 k( 46) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0062500 k( 47) = ( 0.0000000 0.5000000 -0.3000000), wk = 0.0125000 k( 48) = ( 0.0000000 0.5000000 -0.1000000), wk = 0.0125000 k( 49) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0125000 k( 50) = ( -0.2500000 0.0000000 0.4500000), wk = 0.0125000 k( 51) = ( -0.2500000 0.0000000 0.6500000), wk = 0.0125000 k( 52) = ( -0.2500000 0.0000000 -0.1500000), wk = 0.0125000 k( 53) = ( -0.2500000 0.0000000 0.0500000), wk = 0.0125000 k( 54) = ( -0.2500000 -0.2500000 0.5000000), wk = 0.0125000 k( 55) = ( -0.2500000 -0.2500000 0.7000000), wk = 0.0125000 k( 56) = ( -0.2500000 -0.2500000 0.9000000), wk = 0.0125000 k( 57) = ( -0.2500000 -0.2500000 0.1000000), wk = 0.0125000 k( 58) = ( -0.2500000 -0.2500000 0.3000000), wk = 0.0125000 k( 59) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0125000 k( 60) = ( -0.2500000 0.5000000 -0.0500000), wk = 0.0125000 k( 61) = ( -0.2500000 0.5000000 0.1500000), wk = 0.0125000 k( 62) = ( -0.2500000 0.5000000 -0.6500000), wk = 0.0125000 k( 63) = ( -0.2500000 0.5000000 -0.4500000), wk = 0.0125000 k( 64) = ( -0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 65) = ( -0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 66) = ( 0.5000000 -0.0000000 -0.5000000), wk = 0.0062500 k( 67) = ( 0.5000000 -0.0000000 -0.3000000), wk = 0.0125000 k( 68) = ( 0.5000000 -0.0000000 -0.1000000), wk = 0.0125000 k( 69) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0125000 k( 70) = ( 0.5000000 -0.2500000 -0.0500000), wk = 0.0125000 k( 71) = ( 0.5000000 -0.2500000 0.1500000), wk = 0.0125000 k( 72) = ( 0.5000000 -0.2500000 -0.6500000), wk = 0.0125000 k( 73) = ( 0.5000000 -0.2500000 -0.4500000), wk = 0.0125000 Dense grid: 164393 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 82555 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 294, 106) NL pseudopotentials 0.47 Mb ( 147, 208) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 2283) G-vector shells 0.01 Mb ( 1118) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.90 Mb ( 294, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.67 Mb ( 208, 2, 106) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 87.96234, renormalised to 88.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 12.2 secs per-process dynamical memory: 74.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 47.3 secs total energy = -597.86608415 Ry Harris-Foulkes estimate = -603.56390765 Ry estimated scf accuracy < 6.77107168 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-03, avg # of iterations = 2.8 total cpu time spent up to now is 85.4 secs total energy = -603.44813181 Ry Harris-Foulkes estimate = -612.85589008 Ry estimated scf accuracy < 24.27336926 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-03, avg # of iterations = 2.0 total cpu time spent up to now is 121.5 secs total energy = -604.27958726 Ry Harris-Foulkes estimate = -605.06235093 Ry estimated scf accuracy < 5.89098754 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-03, avg # of iterations = 1.0 total cpu time spent up to now is 147.7 secs total energy = -604.09479253 Ry Harris-Foulkes estimate = -604.72238441 Ry estimated scf accuracy < 10.84938947 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-03, avg # of iterations = 1.0 total cpu time spent up to now is 173.5 secs total energy = -604.06975290 Ry Harris-Foulkes estimate = -604.18296978 Ry estimated scf accuracy < 5.77771301 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-03, avg # of iterations = 1.0 total cpu time spent up to now is 199.9 secs total energy = -603.81215755 Ry Harris-Foulkes estimate = -604.17617846 Ry estimated scf accuracy < 7.59568745 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-03, avg # of iterations = 1.0 total cpu time spent up to now is 226.0 secs total energy = -603.69651036 Ry Harris-Foulkes estimate = -603.99529923 Ry estimated scf accuracy < 8.16134670 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-03, avg # of iterations = 1.0 total cpu time spent up to now is 252.0 secs total energy = -603.34708789 Ry Harris-Foulkes estimate = -603.74445899 Ry estimated scf accuracy < 3.09109106 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-03, avg # of iterations = 1.0 total cpu time spent up to now is 279.3 secs total energy = -603.38395501 Ry Harris-Foulkes estimate = -603.40502120 Ry estimated scf accuracy < 2.68037141 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-03, avg # of iterations = 1.0 total cpu time spent up to now is 305.5 secs total energy = -602.78901884 Ry Harris-Foulkes estimate = -603.38512869 Ry estimated scf accuracy < 1.95418196 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 2.1 total cpu time spent up to now is 334.1 secs total energy = -603.14638244 Ry Harris-Foulkes estimate = -605.05248458 Ry estimated scf accuracy < 15.90895680 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 2.0 total cpu time spent up to now is 363.2 secs total energy = -602.98387622 Ry Harris-Foulkes estimate = -603.40169536 Ry estimated scf accuracy < 3.39877628 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 1.0 total cpu time spent up to now is 390.7 secs total energy = -603.29307917 Ry Harris-Foulkes estimate = -603.37588484 Ry estimated scf accuracy < 3.99294379 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 1.0 total cpu time spent up to now is 417.1 secs total energy = -603.30864497 Ry Harris-Foulkes estimate = -603.30623527 Ry estimated scf accuracy < 1.21388739 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 1.0 total cpu time spent up to now is 443.5 secs total energy = -603.29917564 Ry Harris-Foulkes estimate = -603.30873575 Ry estimated scf accuracy < 1.33291222 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 1.0 total cpu time spent up to now is 470.0 secs total energy = -603.26475375 Ry Harris-Foulkes estimate = -603.34106207 Ry estimated scf accuracy < 4.68739448 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 1.0 total cpu time spent up to now is 496.8 secs total energy = -603.20739999 Ry Harris-Foulkes estimate = -603.30257937 Ry estimated scf accuracy < 1.31564767 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 1.0 total cpu time spent up to now is 523.3 secs total energy = -603.29390124 Ry Harris-Foulkes estimate = -603.33464708 Ry estimated scf accuracy < 2.02331151 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 1.0 total cpu time spent up to now is 551.1 secs total energy = -603.26573696 Ry Harris-Foulkes estimate = -603.30278675 Ry estimated scf accuracy < 0.87582756 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-04, avg # of iterations = 1.0 total cpu time spent up to now is 577.5 secs total energy = -603.27293969 Ry Harris-Foulkes estimate = -603.28145951 Ry estimated scf accuracy < 0.36467027 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 604.4 secs total energy = -603.27566716 Ry Harris-Foulkes estimate = -603.27638239 Ry estimated scf accuracy < 0.02907609 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.30E-05, avg # of iterations = 4.2 total cpu time spent up to now is 637.4 secs total energy = -603.27580578 Ry Harris-Foulkes estimate = -603.27600289 Ry estimated scf accuracy < 0.02302728 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-05, avg # of iterations = 1.1 total cpu time spent up to now is 665.3 secs total energy = -603.27541333 Ry Harris-Foulkes estimate = -603.27594911 Ry estimated scf accuracy < 0.01660020 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-05, avg # of iterations = 1.9 total cpu time spent up to now is 693.6 secs total energy = -603.27543415 Ry Harris-Foulkes estimate = -603.27576046 Ry estimated scf accuracy < 0.00603293 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-06, avg # of iterations = 3.9 total cpu time spent up to now is 725.7 secs total energy = -603.27550480 Ry Harris-Foulkes estimate = -603.27563830 Ry estimated scf accuracy < 0.00139452 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 6.1 total cpu time spent up to now is 761.8 secs total energy = -603.27501503 Ry Harris-Foulkes estimate = -603.27615698 Ry estimated scf accuracy < 0.04566468 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 1.0 total cpu time spent up to now is 788.4 secs total energy = -603.27550031 Ry Harris-Foulkes estimate = -603.27563511 Ry estimated scf accuracy < 0.00422809 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 1.0 total cpu time spent up to now is 815.5 secs total energy = -603.27556498 Ry Harris-Foulkes estimate = -603.27557785 Ry estimated scf accuracy < 0.00026714 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-07, avg # of iterations = 1.0 total cpu time spent up to now is 841.4 secs total energy = -603.27556377 Ry Harris-Foulkes estimate = -603.27557500 Ry estimated scf accuracy < 0.00012460 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 1.0 total cpu time spent up to now is 867.6 secs total energy = -603.27556511 Ry Harris-Foulkes estimate = -603.27557573 Ry estimated scf accuracy < 0.00036050 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 1.0 total cpu time spent up to now is 893.9 secs total energy = -603.27557025 Ry Harris-Foulkes estimate = -603.27557105 Ry estimated scf accuracy < 0.00002042 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 1.0 total cpu time spent up to now is 920.2 secs total energy = -603.27557004 Ry Harris-Foulkes estimate = -603.27557116 Ry estimated scf accuracy < 0.00002897 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 1.0 total cpu time spent up to now is 947.8 secs total energy = -603.27557053 Ry Harris-Foulkes estimate = -603.27557060 Ry estimated scf accuracy < 0.00000138 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 1.0 total cpu time spent up to now is 974.0 secs total energy = -603.27557056 Ry Harris-Foulkes estimate = -603.27557058 Ry estimated scf accuracy < 0.00000041 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1000.3 secs total energy = -603.27557057 Ry Harris-Foulkes estimate = -603.27557058 Ry estimated scf accuracy < 0.00000020 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1026.5 secs total energy = -603.27557055 Ry Harris-Foulkes estimate = -603.27557060 Ry estimated scf accuracy < 0.00000226 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1052.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10351 PWs) bands (ev): -28.8452 -28.8452 -28.8267 -28.8267 -24.3257 -24.3257 -24.2859 -24.2859 -23.5404 -23.5404 -23.4989 -23.4989 -23.4988 -23.4988 -23.4961 -23.4961 -23.4960 -23.4960 -23.4596 -23.4596 -23.4498 -23.4498 -23.3520 -23.3520 -12.5314 -12.5314 -12.5186 -12.5186 -12.2748 -12.2748 -12.2678 -12.2678 -12.2658 -12.2658 -12.2382 -12.2382 -6.0907 -6.0907 -6.0717 -6.0717 -5.8960 -5.8960 -5.8850 -5.8850 -5.8639 -5.8639 -5.8241 -5.8241 -5.2522 -5.2522 -5.1552 -5.1552 -5.0929 -5.0929 -4.9879 -4.9879 -4.9337 -4.9337 -4.9187 -4.9187 -4.7988 -4.7988 -4.6638 -4.6638 -4.6569 -4.6569 -4.6240 -4.6240 -4.5936 -4.5936 -4.5850 -4.5850 -4.5526 -4.5526 -4.4557 -4.4557 -4.4547 -4.4547 -4.4329 -4.4329 -4.4240 -4.4240 -4.4054 -4.4054 -4.3999 -4.3999 -4.3998 -4.3998 -4.3953 -4.3953 -4.3329 -4.3329 -4.2913 -4.2913 -4.2859 -4.2859 4.5195 4.5195 7.0674 7.0674 7.3175 7.3175 7.3354 7.3354 8.7181 8.7205 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 0.9983 0.9983 0.9982 0.9982 0.9911 0.9911 0.9831 0.9831 0.9368 0.9368 0.9084 0.9084 0.9075 0.9075 0.8763 0.8763 0.0674 0.0674 0.0034 0.0034 0.0023 0.0023 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 0.3531 ( 10317 PWs) bands (ev): -28.8434 -28.8434 -28.8285 -28.8285 -24.3216 -24.3216 -24.2905 -24.2905 -23.5347 -23.5347 -23.5061 -23.5061 -23.5011 -23.5011 -23.4917 -23.4917 -23.4911 -23.4911 -23.4649 -23.4649 -23.4338 -23.4338 -23.3684 -23.3684 -12.5300 -12.5300 -12.5196 -12.5196 -12.2737 -12.2737 -12.2666 -12.2666 -12.2652 -12.2652 -12.2412 -12.2412 -6.0721 -6.0721 -6.0308 -6.0308 -5.9563 -5.9563 -5.8955 -5.8955 -5.8439 -5.8439 -5.8420 -5.8420 -5.1906 -5.1906 -5.1291 -5.1291 -5.0269 -5.0269 -4.9368 -4.9368 -4.8865 -4.8865 -4.8411 -4.8411 -4.7804 -4.7804 -4.7198 -4.7198 -4.6879 -4.6879 -4.6662 -4.6662 -4.6539 -4.6539 -4.6295 -4.6295 -4.5684 -4.5684 -4.5224 -4.5224 -4.4944 -4.4944 -4.4690 -4.4690 -4.4543 -4.4543 -4.4308 -4.4308 -4.4016 -4.4016 -4.3763 -4.3763 -4.3667 -4.3667 -4.3197 -4.3197 -4.2856 -4.2856 -4.2808 -4.2808 4.9333 4.9333 7.2104 7.2104 7.3059 7.3059 7.3267 7.3267 8.2591 8.2606 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 0.9994 0.9994 0.9981 0.9981 0.9897 0.9897 0.9184 0.9184 0.6368 0.6368 0.4632 0.4632 0.0265 0.0265 0.0022 0.0022 0.0016 0.0016 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 0.7062 ( 10301 PWs) bands (ev): -28.8387 -28.8387 -28.8330 -28.8330 -24.3115 -24.3115 -24.3002 -24.3002 -23.5277 -23.5277 -23.5104 -23.5104 -23.5087 -23.5087 -23.5034 -23.5034 -23.4737 -23.4737 -23.4571 -23.4571 -23.4137 -23.4137 -23.3985 -23.3985 -12.5265 -12.5265 -12.5224 -12.5224 -12.2713 -12.2713 -12.2686 -12.2686 -12.2582 -12.2582 -12.2489 -12.2489 -6.0282 -6.0282 -6.0078 -6.0078 -5.9881 -5.9881 -5.9507 -5.9507 -5.8393 -5.8393 -5.8094 -5.8094 -5.1171 -5.1171 -4.9829 -4.9829 -4.9390 -4.9390 -4.9026 -4.9026 -4.8488 -4.8488 -4.8048 -4.8048 -4.7942 -4.7942 -4.7773 -4.7773 -4.7477 -4.7477 -4.6845 -4.6845 -4.6679 -4.6679 -4.6295 -4.6295 -4.6139 -4.6139 -4.6035 -4.6035 -4.5606 -4.5606 -4.5289 -4.5289 -4.4668 -4.4668 -4.4550 -4.4550 -4.4151 -4.4151 -4.3904 -4.3904 -4.3417 -4.3417 -4.3313 -4.3313 -4.2959 -4.2959 -4.2878 -4.2878 6.0088 6.0088 7.1934 7.1934 7.3435 7.3435 7.3611 7.3611 7.7574 7.7575 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 0.9993 0.9993 0.9982 0.9982 0.9680 0.9680 0.8313 0.8313 0.1209 0.1209 0.0601 0.0601 0.0047 0.0047 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2678 0.2207 ( 10298 PWs) bands (ev): -28.8432 -28.8432 -28.8286 -28.8286 -24.3215 -24.3215 -24.2910 -24.2910 -23.5358 -23.5358 -23.5112 -23.5112 -23.5015 -23.5015 -23.4940 -23.4940 -23.4830 -23.4830 -23.4629 -23.4629 -23.4343 -23.4343 -23.3683 -23.3683 -12.5302 -12.5302 -12.5200 -12.5200 -12.2772 -12.2772 -12.2684 -12.2684 -12.2609 -12.2609 -12.2399 -12.2399 -6.0792 -6.0792 -6.0403 -6.0403 -5.9412 -5.9412 -5.9110 -5.9110 -5.8406 -5.8406 -5.8278 -5.8278 -5.1941 -5.1941 -5.1524 -5.1524 -5.0489 -5.0489 -4.9341 -4.9341 -4.8982 -4.8982 -4.8191 -4.8191 -4.7912 -4.7912 -4.7281 -4.7281 -4.6896 -4.6896 -4.6605 -4.6605 -4.6331 -4.6331 -4.5950 -4.5950 -4.5569 -4.5569 -4.5431 -4.5431 -4.4916 -4.4916 -4.4653 -4.4653 -4.4562 -4.4562 -4.4313 -4.4313 -4.4041 -4.4041 -4.3853 -4.3853 -4.3588 -4.3588 -4.3036 -4.3036 -4.2936 -4.2936 -4.2795 -4.2795 4.9192 4.9192 7.0521 7.0521 7.1000 7.1000 7.3857 7.3857 8.3221 8.3221 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 0.9992 0.9992 0.9984 0.9984 0.9900 0.9900 0.9311 0.9311 0.7726 0.7726 0.3262 0.3262 0.0083 0.0083 0.0040 0.0040 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2678 0.5738 ( 10302 PWs) bands (ev): -28.8402 -28.8402 -28.8316 -28.8316 -24.3142 -24.3142 -24.2984 -24.2984 -23.5313 -23.5313 -23.5196 -23.5196 -23.5051 -23.5051 -23.4861 -23.4861 -23.4733 -23.4733 -23.4674 -23.4674 -23.4110 -23.4110 -23.3980 -23.3980 -12.5279 -12.5279 -12.5218 -12.5218 -12.2755 -12.2755 -12.2685 -12.2685 -12.2582 -12.2582 -12.2444 -12.2444 -6.0405 -6.0405 -5.9965 -5.9965 -5.9787 -5.9787 -5.9605 -5.9605 -5.8667 -5.8667 -5.7900 -5.7900 -5.2012 -5.2012 -4.9818 -4.9818 -4.9463 -4.9463 -4.8975 -4.8975 -4.8485 -4.8485 -4.8167 -4.8167 -4.7880 -4.7880 -4.7580 -4.7580 -4.7344 -4.7344 -4.7235 -4.7235 -4.6646 -4.6646 -4.6434 -4.6434 -4.5962 -4.5962 -4.5733 -4.5733 -4.5211 -4.5211 -4.5009 -4.5009 -4.4838 -4.4838 -4.4641 -4.4641 -4.4180 -4.4180 -4.3843 -4.3843 -4.3433 -4.3433 -4.3152 -4.3152 -4.2836 -4.2836 -4.2725 -4.2725 5.7371 5.7371 6.6140 6.6140 7.1091 7.1091 7.4649 7.4649 8.1529 8.1529 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 0.9999 0.9999 0.9998 0.9998 0.9991 0.9991 0.9740 0.9740 0.7583 0.7583 0.1338 0.1338 0.0192 0.0192 0.0019 0.0019 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2678 0.9269 ( 10291 PWs) bands (ev): -28.8374 -28.8374 -28.8344 -28.8344 -24.3096 -24.3096 -24.3024 -24.3024 -23.5259 -23.5259 -23.5252 -23.5252 -23.5148 -23.5148 -23.4844 -23.4844 -23.4657 -23.4657 -23.4550 -23.4550 -23.4265 -23.4265 -23.3953 -23.3953 -12.5258 -12.5258 -12.5236 -12.5236 -12.2759 -12.2759 -12.2668 -12.2668 -12.2565 -12.2565 -12.2474 -12.2474 -6.0501 -6.0501 -6.0070 -6.0070 -5.9894 -5.9894 -5.9286 -5.9286 -5.8560 -5.8560 -5.7900 -5.7900 -5.1068 -5.1068 -5.0202 -5.0202 -4.9208 -4.9208 -4.9062 -4.9062 -4.8566 -4.8566 -4.8386 -4.8386 -4.8096 -4.8096 -4.7653 -4.7653 -4.7376 -4.7376 -4.7082 -4.7082 -4.6466 -4.6466 -4.6231 -4.6231 -4.6029 -4.6029 -4.5788 -4.5788 -4.5456 -4.5456 -4.5131 -4.5131 -4.4765 -4.4765 -4.4475 -4.4475 -4.4172 -4.4172 -4.4029 -4.4029 -4.3517 -4.3517 -4.3190 -4.3190 -4.2999 -4.2999 -4.2935 -4.2935 6.3608 6.3608 6.6828 6.6828 6.9590 6.9590 7.1427 7.1427 7.9594 7.9594 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 0.9996 0.9996 0.9970 0.9970 0.9724 0.9724 0.9250 0.9250 0.2228 0.2228 0.0252 0.0252 0.0063 0.0063 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2678-0.4855 ( 10295 PWs) bands (ev): -28.8411 -28.8411 -28.8307 -28.8307 -24.3172 -24.3172 -24.2954 -24.2954 -23.5359 -23.5359 -23.5145 -23.5145 -23.5017 -23.5017 -23.4923 -23.4923 -23.4795 -23.4795 -23.4512 -23.4512 -23.4309 -23.4309 -23.3855 -23.3855 -12.5286 -12.5286 -12.5212 -12.5212 -12.2760 -12.2760 -12.2686 -12.2686 -12.2587 -12.2587 -12.2431 -12.2431 -6.0795 -6.0795 -5.9999 -5.9999 -5.9720 -5.9720 -5.9159 -5.9159 -5.8528 -5.8528 -5.8154 -5.8154 -5.1694 -5.1694 -5.0574 -5.0574 -4.9607 -4.9607 -4.9029 -4.9029 -4.8781 -4.8781 -4.8271 -4.8271 -4.8056 -4.8056 -4.7563 -4.7563 -4.7378 -4.7378 -4.6738 -4.6738 -4.6455 -4.6455 -4.6281 -4.6281 -4.6140 -4.6140 -4.5582 -4.5582 -4.5207 -4.5207 -4.4821 -4.4821 -4.4583 -4.4583 -4.4372 -4.4372 -4.4175 -4.4175 -4.3847 -4.3847 -4.3395 -4.3395 -4.3253 -4.3253 -4.2922 -4.2922 -4.2755 -4.2755 5.4810 5.4810 6.7400 6.7400 7.1360 7.1360 7.4526 7.4526 8.0447 8.0447 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 0.9998 0.9998 0.9986 0.9986 0.9935 0.9935 0.9730 0.9730 0.7648 0.7648 0.1046 0.1046 0.0397 0.0397 0.0036 0.0036 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2678-0.1324 ( 10303 PWs) bands (ev): -28.8436 -28.8436 -28.8283 -28.8283 -24.3223 -24.3223 -24.2900 -24.2900 -23.5361 -23.5361 -23.5095 -23.5095 -23.5048 -23.5048 -23.4908 -23.4908 -23.4858 -23.4858 -23.4643 -23.4643 -23.4357 -23.4357 -23.3642 -23.3642 -12.5304 -12.5304 -12.5197 -12.5197 -12.2775 -12.2775 -12.2680 -12.2680 -12.2615 -12.2615 -12.2393 -12.2393 -6.0774 -6.0774 -6.0547 -6.0547 -5.9295 -5.9295 -5.9052 -5.9052 -5.8444 -5.8444 -5.8287 -5.8287 -5.1921 -5.1921 -5.1741 -5.1741 -5.0652 -5.0652 -4.9425 -4.9425 -4.9013 -4.9013 -4.8446 -4.8446 -4.7889 -4.7889 -4.7119 -4.7119 -4.6854 -4.6854 -4.6460 -4.6460 -4.6324 -4.6324 -4.5922 -4.5922 -4.5487 -4.5487 -4.5198 -4.5198 -4.4798 -4.4798 -4.4626 -4.4626 -4.4469 -4.4469 -4.4292 -4.4292 -4.4061 -4.4061 -4.3918 -4.3918 -4.3617 -4.3617 -4.3064 -4.3064 -4.2989 -4.2989 -4.2787 -4.2787 4.8189 4.8189 7.0410 7.0410 7.1836 7.1836 7.3564 7.3564 8.4080 8.4080 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 0.9997 0.9997 0.9990 0.9990 0.9968 0.9968 0.9884 0.9884 0.9398 0.9398 0.8452 0.8452 0.3750 0.3750 0.0101 0.0101 0.0059 0.0059 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5356-0.4414 ( 10326 PWs) bands (ev): -28.8405 -28.8405 -28.8313 -28.8313 -24.3157 -24.3157 -24.2976 -24.2976 -23.5379 -23.5379 -23.5109 -23.5109 -23.5038 -23.5038 -23.4905 -23.4905 -23.4845 -23.4845 -23.4495 -23.4495 -23.4137 -23.4137 -23.3999 -23.3999 -12.5285 -12.5285 -12.5219 -12.5219 -12.2768 -12.2768 -12.2720 -12.2720 -12.2550 -12.2550 -12.2425 -12.2425 -6.0701 -6.0701 -6.0014 -6.0014 -5.9623 -5.9623 -5.9582 -5.9582 -5.8449 -5.8449 -5.7991 -5.7991 -5.2005 -5.2005 -5.0508 -5.0508 -4.9236 -4.9236 -4.9113 -4.9113 -4.8350 -4.8350 -4.8342 -4.8342 -4.7952 -4.7952 -4.7922 -4.7922 -4.7268 -4.7268 -4.7263 -4.7263 -4.6732 -4.6732 -4.6018 -4.6018 -4.5630 -4.5630 -4.5525 -4.5525 -4.5296 -4.5296 -4.4967 -4.4967 -4.4778 -4.4778 -4.4441 -4.4441 -4.4284 -4.4284 -4.3837 -4.3837 -4.3365 -4.3365 -4.3000 -4.3000 -4.2989 -4.2989 -4.2646 -4.2646 5.8051 5.8051 6.1496 6.1496 7.0342 7.0342 7.5186 7.5186 8.1323 8.1324 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 0.9999 0.9999 0.9997 0.9997 0.9961 0.9961 0.9878 0.9878 0.7507 0.7507 0.0860 0.0860 0.0064 0.0064 0.0059 0.0059 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5356-0.0883 ( 10297 PWs) bands (ev): -28.8405 -28.8405 -28.8313 -28.8313 -24.3159 -24.3159 -24.2969 -24.2969 -23.5340 -23.5340 -23.5193 -23.5193 -23.5083 -23.5083 -23.4861 -23.4861 -23.4761 -23.4761 -23.4542 -23.4542 -23.4298 -23.4298 -23.3837 -23.3837 -12.5284 -12.5284 -12.5219 -12.5219 -12.2782 -12.2782 -12.2697 -12.2697 -12.2560 -12.2560 -12.2422 -12.2422 -6.0683 -6.0683 -6.0270 -6.0270 -5.9649 -5.9649 -5.9047 -5.9047 -5.8703 -5.8703 -5.8016 -5.8016 -5.1851 -5.1851 -5.0713 -5.0713 -4.9881 -4.9881 -4.8832 -4.8832 -4.8569 -4.8569 -4.8359 -4.8359 -4.8052 -4.8052 -4.7788 -4.7788 -4.7283 -4.7283 -4.6804 -4.6804 -4.6375 -4.6375 -4.6031 -4.6031 -4.5799 -4.5799 -4.5384 -4.5384 -4.5068 -4.5068 -4.4908 -4.4908 -4.4723 -4.4723 -4.4444 -4.4444 -4.4233 -4.4233 -4.4016 -4.4016 -4.3406 -4.3406 -4.3239 -4.3239 -4.2906 -4.2906 -4.2779 -4.2779 5.4484 5.4484 6.9129 6.9129 7.0052 7.0052 7.2623 7.2623 8.1451 8.1451 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 0.9999 0.9999 0.9995 0.9995 0.9962 0.9962 0.9823 0.9823 0.9180 0.9180 0.1125 0.1125 0.0359 0.0359 0.0032 0.0032 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5356 0.2648 ( 10301 PWs) bands (ev): -28.8405 -28.8405 -28.8313 -28.8313 -24.3158 -24.3158 -24.2973 -24.2973 -23.5359 -23.5359 -23.5164 -23.5164 -23.5034 -23.5034 -23.4903 -23.4903 -23.4787 -23.4787 -23.4557 -23.4557 -23.4171 -23.4171 -23.3935 -23.3935 -12.5285 -12.5285 -12.5219 -12.5219 -12.2774 -12.2774 -12.2710 -12.2710 -12.2554 -12.2554 -12.2424 -12.2424 -6.0689 -6.0689 -6.0060 -6.0060 -5.9672 -5.9672 -5.9510 -5.9510 -5.8379 -5.8379 -5.8057 -5.8057 -5.1856 -5.1856 -5.0595 -5.0595 -4.9813 -4.9813 -4.8864 -4.8864 -4.8507 -4.8507 -4.8216 -4.8216 -4.7900 -4.7900 -4.7777 -4.7777 -4.7553 -4.7553 -4.6880 -4.6880 -4.6662 -4.6662 -4.5979 -4.5979 -4.5816 -4.5816 -4.5500 -4.5500 -4.5106 -4.5106 -4.4881 -4.4881 -4.4721 -4.4721 -4.4499 -4.4499 -4.4314 -4.4314 -4.3896 -4.3896 -4.3392 -4.3392 -4.3056 -4.3056 -4.2929 -4.2929 -4.2740 -4.2740 5.6107 5.6107 6.4485 6.4485 7.0260 7.0260 7.4600 7.4600 8.1693 8.1693 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 0.9998 0.9998 0.9995 0.9995 0.9975 0.9975 0.9902 0.9902 0.8234 0.8234 0.1028 0.1028 0.0096 0.0096 0.0038 0.0038 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0960 0.2207 ( 10298 PWs) bands (ev): -28.8432 -28.8432 -28.8286 -28.8286 -24.3215 -24.3215 -24.2910 -24.2910 -23.5359 -23.5359 -23.5112 -23.5112 -23.5015 -23.5015 -23.4940 -23.4940 -23.4830 -23.4830 -23.4629 -23.4629 -23.4343 -23.4343 -23.3683 -23.3683 -12.5302 -12.5302 -12.5200 -12.5200 -12.2772 -12.2772 -12.2684 -12.2684 -12.2609 -12.2609 -12.2399 -12.2399 -6.0792 -6.0792 -6.0404 -6.0404 -5.9413 -5.9413 -5.9110 -5.9110 -5.8406 -5.8406 -5.8278 -5.8278 -5.1941 -5.1941 -5.1524 -5.1524 -5.0489 -5.0489 -4.9341 -4.9341 -4.8981 -4.8981 -4.8192 -4.8192 -4.7911 -4.7911 -4.7281 -4.7281 -4.6897 -4.6897 -4.6604 -4.6604 -4.6330 -4.6330 -4.5952 -4.5952 -4.5570 -4.5570 -4.5431 -4.5431 -4.4917 -4.4917 -4.4652 -4.4652 -4.4561 -4.4561 -4.4313 -4.4313 -4.4041 -4.4041 -4.3854 -4.3854 -4.3588 -4.3588 -4.3036 -4.3036 -4.2936 -4.2936 -4.2795 -4.2795 4.9192 4.9192 7.0520 7.0520 7.1000 7.1000 7.3857 7.3857 8.3221 8.3221 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 0.9992 0.9992 0.9984 0.9984 0.9900 0.9900 0.9309 0.9309 0.7728 0.7728 0.3260 0.3260 0.0083 0.0083 0.0040 0.0040 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0960 0.5738 ( 10302 PWs) bands (ev): -28.8402 -28.8402 -28.8316 -28.8316 -24.3154 -24.3154 -24.2972 -24.2972 -23.5351 -23.5351 -23.5171 -23.5171 -23.5016 -23.5016 -23.4936 -23.4936 -23.4754 -23.4754 -23.4493 -23.4493 -23.4294 -23.4294 -23.3903 -23.3903 -12.5279 -12.5279 -12.5218 -12.5218 -12.2759 -12.2759 -12.2682 -12.2682 -12.2580 -12.2580 -12.2444 -12.2444 -6.0753 -6.0753 -6.0003 -6.0003 -5.9747 -5.9747 -5.9179 -5.9179 -5.8508 -5.8508 -5.8125 -5.8125 -5.1455 -5.1455 -5.0299 -5.0299 -4.9360 -4.9360 -4.9146 -4.9146 -4.8772 -4.8772 -4.8280 -4.8280 -4.8114 -4.8114 -4.7690 -4.7690 -4.7491 -4.7491 -4.6713 -4.6713 -4.6518 -4.6518 -4.6321 -4.6321 -4.6139 -4.6139 -4.5560 -4.5560 -4.5407 -4.5407 -4.4865 -4.4865 -4.4481 -4.4481 -4.4403 -4.4403 -4.4239 -4.4239 -4.3911 -4.3911 -4.3420 -4.3420 -4.3274 -4.3274 -4.2941 -4.2941 -4.2814 -4.2814 5.7365 5.7365 6.6321 6.6321 7.1486 7.1486 7.4355 7.4355 7.9926 7.9927 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 0.9998 0.9998 0.9971 0.9971 0.9949 0.9949 0.9830 0.9830 0.8381 0.8381 0.1233 0.1233 0.0458 0.0458 0.0041 0.0041 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0960 0.9269 ( 10291 PWs) bands (ev): -28.8374 -28.8374 -28.8344 -28.8344 -24.3088 -24.3088 -24.3032 -24.3032 -23.5272 -23.5272 -23.5212 -23.5212 -23.5177 -23.5177 -23.4823 -23.4823 -23.4682 -23.4682 -23.4560 -23.4560 -23.4241 -23.4241 -23.3961 -23.3961 -12.5259 -12.5259 -12.5236 -12.5236 -12.2758 -12.2758 -12.2669 -12.2669 -12.2566 -12.2566 -12.2474 -12.2474 -6.0404 -6.0404 -6.0132 -6.0132 -5.9850 -5.9850 -5.9328 -5.9328 -5.8664 -5.8664 -5.7837 -5.7837 -5.1370 -5.1370 -4.9916 -4.9916 -4.9090 -4.9090 -4.8955 -4.8955 -4.8616 -4.8616 -4.8450 -4.8450 -4.8106 -4.8106 -4.7511 -4.7511 -4.7374 -4.7374 -4.7166 -4.7166 -4.6513 -4.6513 -4.6244 -4.6244 -4.6081 -4.6081 -4.5783 -4.5783 -4.5410 -4.5410 -4.5167 -4.5167 -4.4834 -4.4834 -4.4548 -4.4548 -4.4231 -4.4231 -4.3984 -4.3984 -4.3487 -4.3487 -4.3164 -4.3164 -4.2965 -4.2965 -4.2915 -4.2915 6.3567 6.3567 6.6948 6.6948 6.9446 6.9446 7.1358 7.1358 7.9889 7.9889 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 0.9998 0.9998 0.9982 0.9982 0.9820 0.9820 0.8984 0.8984 0.1870 0.1870 0.0210 0.0210 0.0049 0.0049 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0960-0.4855 ( 10295 PWs) bands (ev): -28.8411 -28.8411 -28.8307 -28.8307 -24.3165 -24.3165 -24.2962 -24.2962 -23.5326 -23.5326 -23.5171 -23.5171 -23.5025 -23.5025 -23.4885 -23.4885 -23.4770 -23.4770 -23.4674 -23.4674 -23.4160 -23.4160 -23.3903 -23.3903 -12.5286 -12.5286 -12.5212 -12.5212 -12.2757 -12.2757 -12.2689 -12.2689 -12.2589 -12.2589 -12.2430 -12.2430 -6.0486 -6.0486 -5.9994 -5.9994 -5.9787 -5.9787 -5.9552 -5.9552 -5.8553 -5.8553 -5.7994 -5.7994 -5.2078 -5.2078 -5.0220 -5.0220 -4.9771 -4.9771 -4.8984 -4.8984 -4.8527 -4.8527 -4.8112 -4.8112 -4.7752 -4.7752 -4.7521 -4.7521 -4.7353 -4.7353 -4.6966 -4.6966 -4.6735 -4.6735 -4.6411 -4.6411 -4.5971 -4.5971 -4.5474 -4.5474 -4.5220 -4.5220 -4.5022 -4.5022 -4.4768 -4.4768 -4.4523 -4.4523 -4.4149 -4.4149 -4.3823 -4.3823 -4.3392 -4.3392 -4.3184 -4.3184 -4.2798 -4.2798 -4.2714 -4.2714 5.4813 5.4813 6.7194 6.7194 7.1085 7.1085 7.4746 7.4746 8.1829 8.1829 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 0.9999 0.9999 0.9996 0.9996 0.9979 0.9979 0.9675 0.9675 0.7311 0.7311 0.1024 0.1024 0.0242 0.0242 0.0015 0.0015 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0960-0.1324 ( 10303 PWs) bands (ev): -28.8436 -28.8436 -28.8283 -28.8283 -24.3224 -24.3224 -24.2899 -24.2899 -23.5363 -23.5363 -23.5115 -23.5115 -23.5009 -23.5009 -23.4952 -23.4952 -23.4824 -23.4824 -23.4637 -23.4637 -23.4371 -23.4371 -23.3640 -23.3640 -12.5304 -12.5304 -12.5197 -12.5197 -12.2776 -12.2776 -12.2679 -12.2679 -12.2615 -12.2615 -12.2393 -12.2393 -6.0838 -6.0838 -6.0492 -6.0492 -5.9336 -5.9336 -5.8939 -5.8939 -5.8525 -5.8525 -5.8266 -5.8266 -5.2005 -5.2005 -5.1637 -5.1637 -5.0638 -5.0638 -4.9444 -4.9444 -4.9053 -4.9053 -4.8445 -4.8445 -4.7874 -4.7874 -4.7173 -4.7173 -4.6825 -4.6825 -4.6462 -4.6462 -4.6319 -4.6319 -4.5877 -4.5877 -4.5560 -4.5560 -4.5138 -4.5138 -4.4785 -4.4785 -4.4621 -4.4621 -4.4478 -4.4478 -4.4292 -4.4292 -4.4045 -4.4045 -4.3877 -4.3877 -4.3706 -4.3706 -4.3027 -4.3027 -4.2960 -4.2960 -4.2834 -4.2834 4.8189 4.8189 7.0427 7.0427 7.1915 7.1915 7.3525 7.3525 8.4095 8.4096 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 0.9997 0.9997 0.9990 0.9990 0.9970 0.9970 0.9884 0.9884 0.9329 0.9329 0.8015 0.8015 0.5346 0.5346 0.0078 0.0078 0.0048 0.0048 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1718 0.4414 ( 10294 PWs) bands (ev): -28.8405 -28.8405 -28.8313 -28.8313 -24.3159 -24.3159 -24.2968 -24.2968 -23.5324 -23.5324 -23.5208 -23.5208 -23.5100 -23.5100 -23.4830 -23.4830 -23.4748 -23.4748 -23.4597 -23.4597 -23.4273 -23.4273 -23.3833 -23.3833 -12.5284 -12.5284 -12.5219 -12.5219 -12.2783 -12.2783 -12.2694 -12.2694 -12.2562 -12.2562 -12.2422 -12.2422 -6.0665 -6.0665 -6.0282 -6.0282 -5.9635 -5.9635 -5.9165 -5.9165 -5.8573 -5.8573 -5.8051 -5.8051 -5.1687 -5.1687 -5.0916 -5.0916 -4.9957 -4.9957 -4.8823 -4.8823 -4.8531 -4.8531 -4.8343 -4.8343 -4.8011 -4.8011 -4.7754 -4.7754 -4.7322 -4.7322 -4.6716 -4.6716 -4.6547 -4.6547 -4.6095 -4.6095 -4.5640 -4.5640 -4.5291 -4.5291 -4.5117 -4.5117 -4.4868 -4.4868 -4.4712 -4.4712 -4.4487 -4.4487 -4.4170 -4.4170 -4.4050 -4.4050 -4.3392 -4.3392 -4.3303 -4.3303 -4.2908 -4.2908 -4.2795 -4.2795 5.4274 5.4274 7.0029 7.0029 7.0945 7.0945 7.1191 7.1191 8.1684 8.1684 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 0.9998 0.9998 0.9995 0.9995 0.9972 0.9972 0.9720 0.9720 0.9353 0.9353 0.1030 0.1030 0.0562 0.0562 0.0033 0.0033 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1718 0.7945 ( 10293 PWs) bands (ev): -28.8369 -28.8369 -28.8349 -28.8349 -24.3078 -24.3078 -24.3037 -24.3037 -23.5217 -23.5217 -23.5169 -23.5169 -23.5141 -23.5141 -23.5027 -23.5027 -23.4649 -23.4649 -23.4576 -23.4576 -23.4131 -23.4131 -23.4026 -23.4026 -12.5252 -12.5252 -12.5237 -12.5237 -12.2728 -12.2728 -12.2664 -12.2664 -12.2573 -12.2573 -12.2504 -12.2504 -6.0222 -6.0222 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9991 0.9991 0.8960 0.8960 0.7037 0.7037 0.4871 0.4871 0.0940 0.0940 0.0074 0.0074 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1718 1.1476 ( 10276 PWs) bands (ev): -28.8388 -28.8388 -28.8329 -28.8329 -24.3121 -24.3121 -24.3000 -24.3000 -23.5288 -23.5288 -23.5200 -23.5200 -23.5123 -23.5123 -23.4868 -23.4868 -23.4730 -23.4730 -23.4552 -23.4552 -23.4231 -23.4231 -23.3935 -23.3935 -12.5269 -12.5269 -12.5226 -12.5226 -12.2752 -12.2752 -12.2675 -12.2675 -12.2575 -12.2575 -12.2465 -12.2465 -6.0453 -6.0453 -6.0182 -6.0182 -5.9736 -5.9736 -5.9327 -5.9327 -5.8609 -5.8609 -5.7956 -5.7956 -5.1310 -5.1310 -5.0205 -5.0205 -4.9172 -4.9172 -4.9020 -4.9020 -4.8575 -4.8575 -4.8344 -4.8344 -4.8258 -4.8258 -4.7583 -4.7583 -4.7325 -4.7325 -4.7034 -4.7034 -4.6571 -4.6571 -4.6262 -4.6262 -4.6075 -4.6075 -4.5748 -4.5748 -4.5310 -4.5310 -4.4895 -4.4895 -4.4744 -4.4744 -4.4572 -4.4572 -4.4137 -4.4137 -4.3964 -4.3964 -4.3563 -4.3563 -4.3299 -4.3299 -4.2941 -4.2941 -4.2866 -4.2866 5.9433 5.9433 6.9730 6.9730 7.0060 7.0060 7.2979 7.2979 8.0197 8.0197 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 0.9999 0.9999 0.9996 0.9996 0.9985 0.9985 0.9647 0.9647 0.8849 0.8849 0.2862 0.2862 0.0545 0.0545 0.0041 0.0041 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1718-0.2648 ( 10303 PWs) bands (ev): -28.8418 -28.8418 -28.8301 -28.8301 -24.3188 -24.3188 -24.2942 -24.2942 -23.5332 -23.5332 -23.5192 -23.5192 -23.5100 -23.5100 -23.4892 -23.4892 -23.4750 -23.4750 -23.4647 -23.4647 -23.4270 -23.4270 -23.3722 -23.3722 -12.5296 -12.5296 -12.5215 -12.5215 -12.2809 -12.2809 -12.2711 -12.2711 -12.2547 -12.2547 -12.2389 -12.2389 -6.0799 -6.0799 -6.0562 -6.0562 -5.9383 -5.9383 -5.8992 -5.8992 -5.8527 -5.8527 -5.8168 -5.8168 -5.2125 -5.2125 -5.1517 -5.1517 -5.0505 -5.0505 -4.9051 -4.9051 -4.8690 -4.8690 -4.8372 -4.8372 -4.7805 -4.7805 -4.7536 -4.7536 -4.7085 -4.7085 -4.6532 -4.6532 -4.6257 -4.6257 -4.5810 -4.5810 -4.5404 -4.5404 -4.5187 -4.5187 -4.5041 -4.5041 -4.4787 -4.4787 -4.4550 -4.4550 -4.4330 -4.4330 -4.4158 -4.4158 -4.3999 -4.3999 -4.3544 -4.3544 -4.3181 -4.3181 -4.2927 -4.2927 -4.2740 -4.2740 5.0529 5.0529 6.7929 6.7929 7.1742 7.1742 7.1876 7.1876 8.4126 8.4127 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 0.9997 0.9997 0.9982 0.9982 0.9912 0.9912 0.9697 0.9697 0.9086 0.9086 0.2597 0.2597 0.0237 0.0237 0.0037 0.0037 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1718 0.0883 ( 10277 PWs) bands (ev): -28.8424 -28.8424 -28.8295 -28.8295 -24.3203 -24.3203 -24.2926 -24.2926 -23.5315 -23.5315 -23.5180 -23.5180 -23.5163 -23.5163 -23.4845 -23.4845 -23.4766 -23.4766 -23.4731 -23.4731 -23.4256 -23.4256 -23.3645 -23.3645 -12.5302 -12.5302 -12.5213 -12.5213 -12.2823 -12.2823 -12.2719 -12.2719 -12.2539 -12.2539 -12.2371 -12.2371 -6.0888 -6.0888 -6.0751 -6.0751 -5.9066 -5.9066 -5.8855 -5.8855 -5.8639 -5.8639 -5.8233 -5.8233 -5.2667 -5.2667 -5.1717 -5.1717 -5.0515 -5.0515 -4.9276 -4.9276 -4.8859 -4.8859 -4.8659 -4.8659 -4.7610 -4.7610 -4.7242 -4.7242 -4.7126 -4.7126 -4.6262 -4.6262 -4.5791 -4.5791 -4.5624 -4.5624 -4.5383 -4.5383 -4.5231 -4.5231 -4.5120 -4.5120 -4.4604 -4.4604 -4.4468 -4.4468 -4.4334 -4.4334 -4.4072 -4.4072 -4.3813 -4.3813 -4.3714 -4.3714 -4.3417 -4.3417 -4.2759 -4.2759 -4.2713 -4.2713 4.8558 4.8558 6.6761 6.6761 7.2136 7.2136 7.2246 7.2246 8.4782 8.4782 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 0.9988 0.9988 0.9968 0.9968 0.9915 0.9915 0.9441 0.9441 0.7166 0.7166 0.5493 0.5493 0.1208 0.1208 0.0011 0.0011 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6315-0.2207 ( 10298 PWs) bands (ev): -28.8392 -28.8392 -28.8326 -28.8326 -24.3133 -24.3133 -24.2990 -24.2990 -23.5331 -23.5331 -23.5201 -23.5201 -23.5055 -23.5055 -23.4910 -23.4910 -23.4709 -23.4709 -23.4503 -23.4503 -23.4279 -23.4279 -23.3934 -23.3934 -12.5271 -12.5271 -12.5225 -12.5225 -12.2759 -12.2759 -12.2676 -12.2676 -12.2573 -12.2573 -12.2457 -12.2457 -6.0687 -6.0687 -6.0002 -6.0002 -5.9828 -5.9828 -5.9204 -5.9204 -5.8476 -5.8476 -5.8075 -5.8075 -5.1183 -5.1183 -5.0163 -5.0163 -4.9432 -4.9432 -4.9117 -4.9117 -4.8724 -4.8724 -4.8292 -4.8292 -4.8095 -4.8095 -4.7775 -4.7775 -4.7481 -4.7481 -4.6855 -4.6855 -4.6469 -4.6469 -4.6297 -4.6297 -4.6043 -4.6043 -4.5681 -4.5681 -4.5489 -4.5489 -4.4935 -4.4935 -4.4492 -4.4492 -4.4400 -4.4400 -4.4277 -4.4277 -4.3949 -4.3949 -4.3512 -4.3512 -4.3219 -4.3219 -4.2978 -4.2978 -4.2881 -4.2881 6.0098 6.0098 6.5486 6.5486 7.1498 7.1498 7.3603 7.3603 7.9684 7.9684 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 0.9999 0.9999 0.9973 0.9973 0.9947 0.9947 0.9871 0.9871 0.8727 0.8727 0.2168 0.2168 0.0311 0.0311 0.0054 0.0054 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6315 0.1324 ( 10291 PWs) bands (ev): -28.8391 -28.8391 -28.8326 -28.8326 -24.3120 -24.3120 -24.3000 -24.3000 -23.5261 -23.5261 -23.5221 -23.5221 -23.5078 -23.5078 -23.4900 -23.4900 -23.4723 -23.4723 -23.4633 -23.4633 -23.4112 -23.4112 -23.3998 -23.3998 -12.5270 -12.5270 -12.5223 -12.5223 -12.2739 -12.2739 -12.2676 -12.2676 -12.2585 -12.2585 -12.2468 -12.2468 -6.0309 -6.0309 -6.0017 -6.0017 -5.9819 -5.9819 -5.9565 -5.9565 -5.8649 -5.8649 -5.7912 -5.7912 -5.1625 -5.1625 -4.9625 -4.9625 -4.9235 -4.9235 -4.9034 -4.9034 -4.8677 -4.8677 -4.8140 -4.8140 -4.8025 -4.8025 -4.7578 -4.7578 -4.7285 -4.7285 -4.7074 -4.7074 -4.6689 -4.6689 -4.6422 -4.6422 -4.6080 -4.6080 -4.5971 -4.5971 -4.5340 -4.5340 -4.5037 -4.5037 -4.4812 -4.4812 -4.4648 -4.4648 -4.4211 -4.4211 -4.3837 -4.3837 -4.3514 -4.3514 -4.3153 -4.3153 -4.2954 -4.2954 -4.2809 -4.2809 5.9504 5.9504 6.7892 6.7892 7.2049 7.2049 7.4353 7.4353 7.9058 7.9059 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 0.9997 0.9997 0.9991 0.9991 0.9792 0.9792 0.7513 0.7513 0.2185 0.2185 0.0193 0.0193 0.0045 0.0045 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6315 0.4855 ( 10309 PWs) bands (ev): -28.8392 -28.8392 -28.8327 -28.8327 -24.3128 -24.3128 -24.3006 -24.3006 -23.5372 -23.5372 -23.5176 -23.5176 -23.5066 -23.5066 -23.4927 -23.4927 -23.4752 -23.4752 -23.4452 -23.4452 -23.4219 -23.4219 -23.3941 -23.3941 -12.5279 -12.5279 -12.5231 -12.5231 -12.2801 -12.2801 -12.2717 -12.2717 -12.2523 -12.2523 -12.2416 -12.2416 -6.0611 -6.0611 -6.0364 -6.0364 -5.9703 -5.9703 -5.9144 -5.9144 -5.8691 -5.8691 -5.7855 -5.7855 -5.2299 -5.2299 -5.0184 -5.0184 -4.9819 -4.9819 -4.8846 -4.8846 -4.8546 -4.8546 -4.8244 -4.8244 -4.7979 -4.7979 -4.7815 -4.7815 -4.7431 -4.7431 -4.6735 -4.6735 -4.6384 -4.6384 -4.6085 -4.6085 -4.5898 -4.5898 -4.5515 -4.5515 -4.5188 -4.5188 -4.4980 -4.4980 -4.4766 -4.4766 -4.4481 -4.4481 -4.4331 -4.4331 -4.3878 -4.3878 -4.3375 -4.3375 -4.3100 -4.3100 -4.2868 -4.2868 -4.2702 -4.2702 5.7646 5.7646 6.4642 6.4642 6.6794 6.6794 7.2909 7.2909 8.1981 8.1981 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 0.9999 0.9999 0.9996 0.9996 0.9971 0.9971 0.9913 0.9913 0.8033 0.8033 0.0915 0.0915 0.0132 0.0132 0.0024 0.0024 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6315-0.9269 ( 10300 PWs) bands (ev): -28.8392 -28.8392 -28.8327 -28.8327 -24.3138 -24.3138 -24.2999 -24.2999 -23.5309 -23.5309 -23.5231 -23.5231 -23.5146 -23.5146 -23.4918 -23.4918 -23.4714 -23.4714 -23.4626 -23.4626 -23.4131 -23.4131 -23.3820 -23.3820 -12.5284 -12.5284 -12.5238 -12.5238 -12.2826 -12.2826 -12.2753 -12.2753 -12.2479 -12.2479 -12.2388 -12.2388 -6.0851 -6.0851 -6.0643 -6.0643 -5.9308 -5.9308 -5.9099 -5.9099 -5.8402 -5.8402 -5.8171 -5.8171 -5.2338 -5.2338 -5.1912 -5.1912 -4.9772 -4.9772 -4.8777 -4.8777 -4.8405 -4.8405 -4.7999 -4.7999 -4.7909 -4.7909 -4.7639 -4.7639 -4.7336 -4.7336 -4.6495 -4.6495 -4.6281 -4.6281 -4.6053 -4.6053 -4.5705 -4.5705 -4.5588 -4.5588 -4.4976 -4.4976 -4.4693 -4.4693 -4.4566 -4.4566 -4.4383 -4.4383 -4.4106 -4.4106 -4.3850 -4.3850 -4.3517 -4.3517 -4.3355 -4.3355 -4.2803 -4.2803 -4.2669 -4.2669 5.3454 5.3454 6.3019 6.3019 7.0627 7.0627 7.1493 7.1493 8.5273 8.5275 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 0.9994 0.9994 0.9984 0.9984 0.9941 0.9941 0.9562 0.9562 0.7679 0.7679 0.2224 0.2224 0.0804 0.0804 0.0015 0.0015 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6315-0.5738 ( 10319 PWs) bands (ev): -28.8392 -28.8392 -28.8327 -28.8327 -24.3135 -24.3135 -24.3001 -24.3001 -23.5365 -23.5365 -23.5166 -23.5166 -23.5113 -23.5113 -23.4898 -23.4898 -23.4784 -23.4784 -23.4492 -23.4492 -23.4160 -23.4160 -23.3923 -23.3923 -12.5281 -12.5281 -12.5233 -12.5233 -12.2812 -12.2812 -12.2730 -12.2730 -12.2506 -12.2506 -12.2405 -12.2405 -6.0790 -6.0790 -6.0389 -6.0389 -5.9515 -5.9515 -5.9327 -5.9327 -5.8331 -5.8331 -5.8062 -5.8062 -5.2041 -5.2041 -5.1077 -5.1077 -4.9907 -4.9907 -4.8895 -4.8895 -4.8247 -4.8247 -4.8152 -4.8152 -4.7948 -4.7948 -4.7863 -4.7863 -4.7644 -4.7644 -4.6477 -4.6477 -4.6302 -4.6302 -4.6187 -4.6187 -4.5736 -4.5736 -4.5469 -4.5469 -4.5157 -4.5157 -4.4810 -4.4810 -4.4679 -4.4679 -4.4400 -4.4400 -4.4307 -4.4307 -4.3783 -4.3783 -4.3461 -4.3461 -4.3124 -4.3124 -4.2914 -4.2914 -4.2748 -4.2748 5.6048 5.6048 6.4761 6.4761 6.6939 6.6939 7.2660 7.2660 8.3054 8.3055 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 0.9997 0.9997 0.9993 0.9993 0.9947 0.9947 0.9896 0.9896 0.6688 0.6688 0.1600 0.1600 0.0157 0.0157 0.0034 0.0034 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3638 0.0000 ( 10317 PWs) bands (ev): -28.8424 -28.8424 -28.8294 -28.8294 -24.3195 -24.3195 -24.2926 -24.2926 -23.5327 -23.5327 -23.5083 -23.5083 -23.5024 -23.5024 -23.4918 -23.4918 -23.4889 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9984 0.9984 0.9937 0.9937 0.9324 0.9324 0.4856 0.4856 0.3633 0.3633 0.0606 0.0606 0.0020 0.0020 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3638 0.3531 ( 10303 PWs) bands (ev): -28.8412 -28.8412 -28.8306 -28.8306 -24.3168 -24.3168 -24.2963 -24.2963 -23.5362 -23.5362 -23.5089 -23.5089 -23.5079 -23.5079 -23.4874 -23.4874 -23.4830 -23.4830 -23.4575 -23.4575 -23.4179 -23.4179 -23.3923 -23.3923 -12.5288 -12.5288 -12.5212 -12.5212 -12.2774 -12.2774 -12.2679 -12.2679 -12.2590 -12.2590 -12.2421 -12.2421 -6.0615 -6.0615 -5.9920 -5.9920 -5.9738 -5.9738 -5.9583 -5.9583 -5.8568 -5.8568 -5.7937 -5.7937 -5.2270 -5.2270 -4.9997 -4.9997 -4.9861 -4.9861 -4.8999 -4.8999 -4.8455 -4.8455 -4.8247 -4.8247 -4.7788 -4.7788 -4.7351 -4.7351 -4.7263 -4.7263 -4.7067 -4.7067 -4.6829 -4.6829 -4.6375 -4.6375 -4.5912 -4.5912 -4.5779 -4.5779 -4.5321 -4.5321 -4.4957 -4.4957 -4.4826 -4.4826 -4.4329 -4.4329 -4.4095 -4.4095 -4.3798 -4.3798 -4.3262 -4.3262 -4.3240 -4.3240 -4.2772 -4.2772 -4.2646 -4.2646 5.5117 5.5117 6.7488 6.7488 6.8109 6.8109 7.3620 7.3620 8.1851 8.1851 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 0.9999 0.9999 0.9998 0.9998 0.9912 0.9912 0.9526 0.9526 0.6935 0.6935 0.0422 0.0422 0.0362 0.0362 0.0012 0.0012 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3638 0.7062 ( 10306 PWs) bands (ev): -28.8379 -28.8379 -28.8339 -28.8339 -24.3116 -24.3116 -24.3017 -24.3017 -23.5359 -23.5359 -23.5219 -23.5219 -23.5130 -23.5130 -23.4805 -23.4805 -23.4733 -23.4733 -23.4460 -23.4460 -23.4240 -23.4240 -23.3960 -23.3960 -12.5270 -12.5270 -12.5239 -12.5239 -12.2807 -12.2807 -12.2711 -12.2711 -12.2516 -12.2516 -12.2422 -12.2422 -6.0857 -6.0857 -6.0136 -6.0136 -5.9641 -5.9641 -5.9416 -5.9416 -5.8199 -5.8199 -5.8095 -5.8095 -5.1459 -5.1459 -5.0964 -5.0964 -4.9299 -4.9299 -4.9185 -4.9185 -4.8862 -4.8862 -4.8259 -4.8259 -4.7969 -4.7969 -4.7734 -4.7734 -4.7325 -4.7325 -4.6988 -4.6988 -4.6206 -4.6206 -4.6045 -4.6045 -4.5923 -4.5923 -4.5553 -4.5553 -4.5469 -4.5469 -4.4803 -4.4803 -4.4623 -4.4623 -4.4342 -4.4342 -4.4297 -4.4297 -4.3778 -4.3778 -4.3404 -4.3404 -4.3159 -4.3159 -4.3062 -4.3062 -4.2817 -4.2817 6.1716 6.1716 6.2467 6.2467 6.5569 6.5569 7.2194 7.2194 8.3689 8.3690 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 0.9997 0.9997 0.9990 0.9990 0.9919 0.9919 0.9889 0.9889 0.6613 0.6613 0.1112 0.1112 0.0203 0.0203 0.0100 0.0100 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1919-0.4414 ( 10326 PWs) bands (ev): -28.8405 -28.8405 -28.8313 -28.8313 -24.3157 -24.3157 -24.2976 -24.2976 -23.5380 -23.5380 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-4.4266 -4.3898 -4.3898 -4.3371 -4.3371 -4.3068 -4.3068 -4.2954 -4.2954 -4.2699 -4.2699 5.6096 5.6096 6.4557 6.4557 7.0214 7.0214 7.4653 7.4653 8.1936 8.1938 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 0.9999 0.9999 0.9997 0.9997 0.9971 0.9971 0.9861 0.9861 0.8250 0.8250 0.0894 0.0894 0.0104 0.0104 0.0045 0.0045 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4597-0.2207 ( 10298 PWs) bands (ev): -28.8392 -28.8392 -28.8326 -28.8326 -24.3119 -24.3119 -24.3005 -24.3005 -23.5302 -23.5302 -23.5208 -23.5208 -23.5094 -23.5094 -23.4833 -23.4833 -23.4726 -23.4726 -23.4633 -23.4633 -23.4126 -23.4126 -23.4001 -23.4001 -12.5272 -12.5272 -12.5224 -12.5224 -12.2755 -12.2755 -12.2679 -12.2679 -12.2575 -12.2575 -12.2456 -12.2456 -6.0358 -6.0358 -6.0049 -6.0049 -5.9795 -5.9795 -5.9494 -5.9494 -5.8750 -5.8750 -5.7837 -5.7837 -5.1870 -5.1870 -4.9597 -4.9597 -4.9194 -4.9194 -4.8948 -4.8948 -4.8627 -4.8627 -4.8155 -4.8155 -4.8103 -4.8103 -4.7590 -4.7590 -4.7412 -4.7412 -4.7204 -4.7204 -4.6551 -4.6551 -4.6363 -4.6363 -4.6060 -4.6060 -4.5863 -4.5863 -4.5255 -4.5255 -4.5007 -4.5007 -4.4865 -4.4865 -4.4709 -4.4709 -4.4219 -4.4219 -4.3875 -4.3875 -4.3474 -4.3474 -4.3108 -4.3108 -4.2907 -4.2907 -4.2767 -4.2767 6.0103 6.0103 6.5369 6.5369 7.1064 7.1064 7.3826 7.3826 8.1027 8.1027 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 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0.4597-0.9269 ( 10300 PWs) bands (ev): -28.8392 -28.8392 -28.8327 -28.8327 -24.3137 -24.3137 -24.2999 -24.2999 -23.5305 -23.5305 -23.5250 -23.5250 -23.5117 -23.5117 -23.4946 -23.4946 -23.4683 -23.4683 -23.4643 -23.4643 -23.4135 -23.4135 -23.3818 -23.3818 -12.5284 -12.5284 -12.5238 -12.5238 -12.2826 -12.2826 -12.2753 -12.2753 -12.2479 -12.2479 -12.2388 -12.2388 -6.0828 -6.0828 -6.0664 -6.0664 -5.9357 -5.9357 -5.8993 -5.8993 -5.8516 -5.8516 -5.8114 -5.8114 -5.2461 -5.2461 -5.1786 -5.1786 -4.9773 -4.9773 -4.8749 -4.8749 -4.8416 -4.8416 -4.8022 -4.8022 -4.7941 -4.7941 -4.7652 -4.7652 -4.7264 -4.7264 -4.6445 -4.6445 -4.6279 -4.6279 -4.6083 -4.6083 -4.5802 -4.5802 -4.5513 -4.5513 -4.4986 -4.4986 -4.4722 -4.4722 -4.4562 -4.4562 -4.4395 -4.4395 -4.4118 -4.4118 -4.3833 -4.3833 -4.3545 -4.3545 -4.3327 -4.3327 -4.2789 -4.2789 -4.2669 -4.2669 5.3454 5.3454 6.3016 6.3016 7.0689 7.0689 7.1444 7.1444 8.4756 8.4757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-4.6666 -4.6666 -4.6666 -4.6666 -4.5769 -4.5769 -4.5769 -4.5769 -4.5671 -4.5671 -4.5671 -4.5671 -4.4691 -4.4691 -4.4691 -4.4691 -4.4117 -4.4117 -4.4117 -4.4117 -4.3279 -4.3279 -4.3279 -4.3279 -4.3002 -4.3002 -4.3002 -4.3002 6.6602 6.6602 6.6602 6.6602 7.3649 7.3649 7.3650 7.3650 7.6667 7.6667 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 0.9994 0.9994 0.9994 0.9994 0.9592 0.9592 0.9592 0.9592 0.0474 0.0474 0.0474 0.0474 0.0065 0.0065 0.0065 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3436-0.5297 ( 10290 PWs) bands (ev): -28.8359 -28.8359 -28.8359 -28.8359 -24.3080 -24.3080 -24.3048 -24.3048 -23.5302 -23.5302 -23.5275 -23.5275 -23.5168 -23.5168 -23.4769 -23.4769 -23.4577 -23.4577 -23.4538 -23.4538 -23.4360 -23.4360 -23.3925 -23.3925 -12.5258 -12.5258 -12.5246 -12.5246 -12.2794 -12.2794 -12.2694 -12.2694 -12.2529 -12.2529 -12.2442 -12.2442 -6.0684 -6.0684 -6.0058 -6.0058 -5.9881 -5.9881 -5.9210 -5.9210 -5.8632 -5.8632 -5.7803 -5.7803 -5.1675 -5.1675 -5.0244 -5.0244 -4.9310 -4.9310 -4.9193 -4.9193 -4.8609 -4.8609 -4.8414 -4.8414 -4.7760 -4.7760 -4.7604 -4.7604 -4.7423 -4.7423 -4.7196 -4.7196 -4.6323 -4.6323 -4.6059 -4.6059 -4.5797 -4.5797 -4.5667 -4.5667 -4.5560 -4.5560 -4.5076 -4.5076 -4.4649 -4.4649 -4.4503 -4.4503 -4.4208 -4.4208 -4.4069 -4.4069 -4.3339 -4.3339 -4.3152 -4.3152 -4.3044 -4.3044 -4.2835 -4.2835 6.3624 6.3624 6.3814 6.3814 6.8667 6.8667 6.8831 6.8831 8.1558 8.1559 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 0.9992 0.9992 0.9975 0.9975 0.9788 0.9788 0.9431 0.9431 0.0721 0.0721 0.0192 0.0192 0.0088 0.0088 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3436-0.1766 ( 10296 PWs) bands (ev): -28.8359 -28.8359 -28.8359 -28.8359 -24.3074 -24.3074 -24.3066 -24.3066 -23.5284 -23.5284 -23.5270 -23.5270 -23.5110 -23.5110 -23.4996 -23.4996 -23.4672 -23.4672 -23.4649 -23.4649 -23.3989 -23.3989 -23.3919 -23.3919 -12.5268 -12.5268 -12.5260 -12.5260 -12.2825 -12.2825 -12.2783 -12.2783 -12.2434 -12.2434 -12.2399 -12.2399 -6.0862 -6.0862 -6.0732 -6.0732 -5.9253 -5.9253 -5.9041 -5.9041 -5.8414 -5.8414 -5.8206 -5.8206 -5.2494 -5.2494 -5.2241 -5.2241 -4.8880 -4.8880 -4.8701 -4.8701 -4.8364 -4.8364 -4.8201 -4.8201 -4.7737 -4.7737 -4.7566 -4.7566 -4.7043 -4.7043 -4.6929 -4.6929 -4.6498 -4.6498 -4.6371 -4.6371 -4.5745 -4.5745 -4.5703 -4.5703 -4.4895 -4.4895 -4.4660 -4.4660 -4.4537 -4.4537 -4.4403 -4.4403 -4.3971 -4.3971 -4.3840 -4.3840 -4.3563 -4.3563 -4.3420 -4.3420 -4.2707 -4.2707 -4.2622 -4.2622 5.7460 5.7460 5.7484 5.7484 7.0944 7.0944 7.0983 7.0983 8.6246 8.6249 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 0.9992 0.9992 0.9981 0.9981 0.9948 0.9948 0.8898 0.8898 0.7550 0.7550 0.2862 0.2862 0.1235 0.1235 0.0007 0.0007 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2678 0.2207 ( 10298 PWs) bands (ev): -28.8432 -28.8432 -28.8286 -28.8286 -24.3215 -24.3215 -24.2910 -24.2910 -23.5359 -23.5359 -23.5112 -23.5112 -23.5015 -23.5015 -23.4940 -23.4940 -23.4830 -23.4830 -23.4629 -23.4629 -23.4343 -23.4343 -23.3683 -23.3683 -12.5302 -12.5302 -12.5200 -12.5200 -12.2772 -12.2772 -12.2684 -12.2684 -12.2609 -12.2609 -12.2399 -12.2399 -6.0792 -6.0792 -6.0404 -6.0404 -5.9413 -5.9413 -5.9110 -5.9110 -5.8406 -5.8406 -5.8278 -5.8278 -5.1941 -5.1941 -5.1524 -5.1524 -5.0489 -5.0489 -4.9341 -4.9341 -4.8981 -4.8981 -4.8192 -4.8192 -4.7911 -4.7911 -4.7281 -4.7281 -4.6897 -4.6897 -4.6604 -4.6604 -4.6330 -4.6330 -4.5952 -4.5952 -4.5570 -4.5570 -4.5431 -4.5431 -4.4917 -4.4917 -4.4652 -4.4652 -4.4561 -4.4561 -4.4313 -4.4313 -4.4041 -4.4041 -4.3854 -4.3854 -4.3588 -4.3588 -4.3036 -4.3036 -4.2936 -4.2936 -4.2795 -4.2795 4.9192 4.9192 7.0520 7.0520 7.1000 7.1000 7.3857 7.3857 8.3221 8.3533 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 0.9992 0.9992 0.9984 0.9984 0.9900 0.9900 0.9309 0.9309 0.7728 0.7728 0.3259 0.3259 0.0083 0.0083 0.0040 0.0040 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2678 0.5738 ( 10302 PWs) bands (ev): -28.8402 -28.8402 -28.8316 -28.8316 -24.3154 -24.3154 -24.2972 -24.2972 -23.5351 -23.5351 -23.5171 -23.5171 -23.5016 -23.5016 -23.4936 -23.4936 -23.4754 -23.4754 -23.4493 -23.4493 -23.4294 -23.4294 -23.3903 -23.3903 -12.5279 -12.5279 -12.5218 -12.5218 -12.2759 -12.2759 -12.2682 -12.2682 -12.2580 -12.2580 -12.2444 -12.2444 -6.0753 -6.0753 -6.0003 -6.0003 -5.9747 -5.9747 -5.9179 -5.9179 -5.8508 -5.8508 -5.8125 -5.8125 -5.1455 -5.1455 -5.0299 -5.0299 -4.9360 -4.9360 -4.9146 -4.9146 -4.8772 -4.8772 -4.8280 -4.8280 -4.8114 -4.8114 -4.7690 -4.7690 -4.7491 -4.7491 -4.6713 -4.6713 -4.6518 -4.6518 -4.6321 -4.6321 -4.6140 -4.6140 -4.5560 -4.5560 -4.5407 -4.5407 -4.4865 -4.4865 -4.4481 -4.4481 -4.4404 -4.4404 -4.4239 -4.4239 -4.3911 -4.3911 -4.3420 -4.3420 -4.3274 -4.3274 -4.2941 -4.2941 -4.2814 -4.2814 5.7365 5.7365 6.6321 6.6321 7.1486 7.1486 7.4355 7.4355 7.9927 7.9927 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 0.9998 0.9998 0.9971 0.9971 0.9949 0.9949 0.9830 0.9830 0.8381 0.8381 0.1233 0.1233 0.0458 0.0458 0.0041 0.0041 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2678 0.9269 ( 10291 PWs) bands (ev): -28.8374 -28.8374 -28.8344 -28.8344 -24.3088 -24.3088 -24.3032 -24.3032 -23.5272 -23.5272 -23.5212 -23.5212 -23.5177 -23.5177 -23.4823 -23.4823 -23.4682 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9982 0.9982 0.9820 0.9820 0.8984 0.8984 0.1870 0.1870 0.0210 0.0210 0.0049 0.0049 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2678-0.4855 ( 10295 PWs) bands (ev): -28.8411 -28.8411 -28.8307 -28.8307 -24.3165 -24.3165 -24.2962 -24.2962 -23.5326 -23.5326 -23.5171 -23.5171 -23.5025 -23.5025 -23.4885 -23.4885 -23.4769 -23.4769 -23.4674 -23.4674 -23.4160 -23.4160 -23.3903 -23.3903 -12.5286 -12.5286 -12.5212 -12.5212 -12.2757 -12.2757 -12.2689 -12.2689 -12.2589 -12.2589 -12.2430 -12.2430 -6.0486 -6.0486 -5.9994 -5.9994 -5.9787 -5.9787 -5.9552 -5.9552 -5.8553 -5.8553 -5.7994 -5.7994 -5.2078 -5.2078 -5.0220 -5.0220 -4.9771 -4.9771 -4.8984 -4.8984 -4.8527 -4.8527 -4.8112 -4.8112 -4.7752 -4.7752 -4.7521 -4.7521 -4.7353 -4.7353 -4.6966 -4.6966 -4.6735 -4.6735 -4.6411 -4.6411 -4.5971 -4.5971 -4.5474 -4.5474 -4.5220 -4.5220 -4.5022 -4.5022 -4.4768 -4.4768 -4.4523 -4.4523 -4.4149 -4.4149 -4.3823 -4.3823 -4.3392 -4.3392 -4.3184 -4.3184 -4.2798 -4.2798 -4.2714 -4.2714 5.4813 5.4813 6.7194 6.7194 7.1085 7.1085 7.4746 7.4746 8.1830 8.1830 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 0.9999 0.9999 0.9996 0.9996 0.9979 0.9979 0.9675 0.9675 0.7311 0.7311 0.1024 0.1024 0.0242 0.0242 0.0015 0.0015 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2678-0.1324 ( 10303 PWs) bands (ev): -28.8436 -28.8436 -28.8283 -28.8283 -24.3224 -24.3224 -24.2899 -24.2899 -23.5363 -23.5363 -23.5115 -23.5115 -23.5009 -23.5009 -23.4952 -23.4952 -23.4824 -23.4824 -23.4638 -23.4638 -23.4371 -23.4371 -23.3640 -23.3640 -12.5304 -12.5304 -12.5197 -12.5197 -12.2776 -12.2776 -12.2679 -12.2679 -12.2615 -12.2615 -12.2393 -12.2393 -6.0838 -6.0838 -6.0492 -6.0492 -5.9336 -5.9336 -5.8939 -5.8939 -5.8525 -5.8525 -5.8266 -5.8266 -5.2005 -5.2005 -5.1637 -5.1637 -5.0638 -5.0638 -4.9444 -4.9444 -4.9053 -4.9053 -4.8445 -4.8445 -4.7874 -4.7874 -4.7173 -4.7173 -4.6825 -4.6825 -4.6462 -4.6462 -4.6319 -4.6319 -4.5877 -4.5877 -4.5560 -4.5560 -4.5138 -4.5138 -4.4785 -4.4785 -4.4621 -4.4621 -4.4478 -4.4478 -4.4292 -4.4292 -4.4045 -4.4045 -4.3877 -4.3877 -4.3706 -4.3706 -4.3027 -4.3027 -4.2960 -4.2960 -4.2834 -4.2834 4.8189 4.8189 7.0427 7.0427 7.1915 7.1915 7.3525 7.3525 8.4098 8.4101 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 0.9997 0.9997 0.9990 0.9990 0.9970 0.9970 0.9884 0.9884 0.9329 0.9329 0.8015 0.8015 0.5346 0.5346 0.0078 0.0078 0.0048 0.0048 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5356-0.4414 ( 10326 PWs) bands (ev): -28.8405 -28.8405 -28.8313 -28.8313 -24.3157 -24.3157 -24.2976 -24.2976 -23.5380 -23.5380 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0.0960-0.4855 ( 10295 PWs) bands (ev): -28.8411 -28.8411 -28.8307 -28.8307 -24.3172 -24.3172 -24.2954 -24.2954 -23.5359 -23.5359 -23.5145 -23.5145 -23.5017 -23.5017 -23.4923 -23.4923 -23.4795 -23.4795 -23.4512 -23.4512 -23.4309 -23.4309 -23.3855 -23.3855 -12.5286 -12.5286 -12.5212 -12.5212 -12.2760 -12.2760 -12.2686 -12.2686 -12.2587 -12.2587 -12.2431 -12.2431 -6.0795 -6.0795 -5.9999 -5.9999 -5.9720 -5.9720 -5.9159 -5.9159 -5.8528 -5.8528 -5.8154 -5.8154 -5.1694 -5.1694 -5.0574 -5.0574 -4.9607 -4.9607 -4.9029 -4.9029 -4.8781 -4.8781 -4.8271 -4.8271 -4.8056 -4.8056 -4.7563 -4.7563 -4.7378 -4.7378 -4.6738 -4.6738 -4.6455 -4.6455 -4.6281 -4.6281 -4.6140 -4.6140 -4.5582 -4.5582 -4.5207 -4.5207 -4.4821 -4.4821 -4.4583 -4.4583 -4.4372 -4.4372 -4.4175 -4.4175 -4.3847 -4.3847 -4.3395 -4.3395 -4.3253 -4.3253 -4.2922 -4.2922 -4.2755 -4.2755 5.4810 5.4810 6.7400 6.7400 7.1360 7.1360 7.4526 7.4526 8.0449 8.0449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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7.2136 7.2246 7.2246 8.4782 8.4782 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 0.9988 0.9988 0.9968 0.9968 0.9915 0.9915 0.9441 0.9441 0.7165 0.7165 0.5493 0.5493 0.1208 0.1208 0.0011 0.0011 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.6315-0.2207 ( 10298 PWs) bands (ev): -28.8392 -28.8392 -28.8326 -28.8326 -24.3119 -24.3119 -24.3005 -24.3005 -23.5302 -23.5302 -23.5208 -23.5208 -23.5094 -23.5094 -23.4833 -23.4833 -23.4726 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0.9944 0.9944 0.9672 0.9672 0.8757 0.8757 0.3006 0.3006 0.0557 0.0557 0.0044 0.0044 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.6315 0.4855 ( 10309 PWs) bands (ev): -28.8392 -28.8392 -28.8327 -28.8327 -24.3136 -24.3136 -24.2999 -24.2999 -23.5366 -23.5366 -23.5183 -23.5183 -23.5102 -23.5102 -23.4851 -23.4851 -23.4782 -23.4782 -23.4484 -23.4484 -23.4184 -23.4184 -23.3954 -23.3954 -12.5279 -12.5279 -12.5231 -12.5231 -12.2802 -12.2802 -12.2716 -12.2716 -12.2522 -12.2522 -12.2416 -12.2416 -6.0805 -6.0805 -6.0203 -6.0203 -5.9575 -5.9575 -5.9446 -5.9446 -5.8252 -5.8252 -5.8095 -5.8095 -5.1751 -5.1751 -5.0825 -5.0825 -4.9854 -4.9854 -4.8921 -4.8921 -4.8412 -4.8412 -4.8198 -4.8198 -4.8021 -4.8021 -4.7872 -4.7872 -4.7653 -4.7653 -4.6567 -4.6567 -4.6439 -4.6439 -4.6145 -4.6145 -4.5655 -4.5655 -4.5486 -4.5486 -4.5327 -4.5327 -4.4836 -4.4836 -4.4650 -4.4650 -4.4403 -4.4403 -4.4331 -4.4331 -4.3813 -4.3813 -4.3416 -4.3416 -4.3081 -4.3081 -4.3000 -4.3000 -4.2785 -4.2785 5.7666 5.7666 6.4607 6.4607 6.6843 6.6843 7.2860 7.2860 8.2700 8.2700 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 0.9998 0.9998 0.9992 0.9992 0.9948 0.9948 0.9913 0.9913 0.7165 0.7165 0.1200 0.1200 0.0115 0.0115 0.0064 0.0064 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.6315-0.9269 ( 10300 PWs) bands (ev): -28.8392 -28.8392 -28.8327 -28.8327 -24.3137 -24.3137 -24.2999 -24.2999 -23.5305 -23.5305 -23.5250 -23.5250 -23.5117 -23.5117 -23.4946 -23.4946 -23.4683 -23.4683 -23.4643 -23.4643 -23.4135 -23.4135 -23.3818 -23.3818 -12.5284 -12.5284 -12.5238 -12.5238 -12.2826 -12.2826 -12.2753 -12.2753 -12.2479 -12.2479 -12.2388 -12.2388 -6.0828 -6.0828 -6.0664 -6.0664 -5.9357 -5.9357 -5.8993 -5.8993 -5.8516 -5.8516 -5.8114 -5.8114 -5.2461 -5.2461 -5.1786 -5.1786 -4.9773 -4.9773 -4.8749 -4.8749 -4.8416 -4.8416 -4.8022 -4.8022 -4.7941 -4.7941 -4.7652 -4.7652 -4.7264 -4.7264 -4.6445 -4.6445 -4.6279 -4.6279 -4.6083 -4.6083 -4.5802 -4.5802 -4.5513 -4.5513 -4.4986 -4.4986 -4.4722 -4.4722 -4.4562 -4.4562 -4.4395 -4.4395 -4.4118 -4.4118 -4.3833 -4.3833 -4.3545 -4.3545 -4.3327 -4.3327 -4.2789 -4.2789 -4.2669 -4.2669 5.3454 5.3454 6.3016 6.3016 7.0689 7.0689 7.1444 7.1444 8.4757 8.4757 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 0.9995 0.9995 0.9984 0.9984 0.9945 0.9945 0.9596 0.9596 0.7450 0.7450 0.2606 0.2606 0.0661 0.0661 0.0014 0.0014 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.6315-0.5738 ( 10319 PWs) bands (ev): -28.8392 -28.8392 -28.8327 -28.8327 -24.3132 -24.3132 -24.3004 -24.3004 -23.5368 -23.5368 -23.5185 -23.5185 -23.5029 -23.5029 -23.4992 -23.4992 -23.4751 -23.4751 -23.4479 -23.4479 -23.4182 -23.4182 -23.3913 -23.3913 -12.5281 -12.5281 -12.5233 -12.5233 -12.2812 -12.2812 -12.2730 -12.2730 -12.2507 -12.2507 -12.2405 -12.2405 -6.0695 -6.0695 -6.0473 -6.0473 -5.9603 -5.9603 -5.9133 -5.9133 -5.8566 -5.8566 -5.7939 -5.7939 -5.2321 -5.2321 -5.0759 -5.0759 -4.9909 -4.9909 -4.8835 -4.8835 -4.8395 -4.8395 -4.8159 -4.8159 -4.7950 -4.7950 -4.7850 -4.7850 -4.7450 -4.7450 -4.6490 -4.6490 -4.6350 -4.6350 -4.6117 -4.6117 -4.5864 -4.5864 -4.5483 -4.5483 -4.5062 -4.5062 -4.4931 -4.4931 -4.4718 -4.4718 -4.4420 -4.4420 -4.4327 -4.4327 -4.3814 -4.3814 -4.3439 -4.3439 -4.3119 -4.3119 -4.2846 -4.2846 -4.2727 -4.2727 5.6041 5.6041 6.4748 6.4748 6.6968 6.6968 7.2670 7.2670 8.2490 8.2491 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 0.9999 0.9999 0.9995 0.9995 0.9955 0.9955 0.9910 0.9910 0.7176 0.7176 0.1393 0.1393 0.0152 0.0152 0.0021 0.0021 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.3638 0.3531 ( 10303 PWs) bands (ev): -28.8412 -28.8412 -28.8306 -28.8306 -24.3173 -24.3173 -24.2957 -24.2957 -23.5372 -23.5372 -23.5121 -23.5121 -23.5024 -23.5024 -23.4930 -23.4930 -23.4798 -23.4798 -23.4510 -23.4510 -23.4261 -23.4261 -23.3893 -23.3893 -12.5288 -12.5288 -12.5213 -12.5213 -12.2776 -12.2776 -12.2678 -12.2678 -12.2589 -12.2589 -12.2421 -12.2421 -6.0802 -6.0802 -5.9893 -5.9893 -5.9721 -5.9721 -5.9411 -5.9411 -5.8482 -5.8482 -5.8050 -5.8050 -5.2010 -5.2010 -5.0211 -5.0211 -4.9819 -4.9819 -4.9080 -4.9080 -4.8693 -4.8693 -4.8265 -4.8265 -4.7956 -4.7956 -4.7362 -4.7362 -4.7207 -4.7207 -4.6923 -4.6923 -4.6762 -4.6762 -4.6214 -4.6214 -4.6017 -4.6017 -4.5884 -4.5884 -4.5119 -4.5119 -4.4984 -4.4984 -4.4698 -4.4698 -4.4285 -4.4285 -4.4127 -4.4127 -4.3688 -4.3688 -4.3360 -4.3360 -4.3238 -4.3238 -4.2836 -4.2836 -4.2707 -4.2707 5.5118 5.5118 6.7551 6.7551 6.8255 6.8255 7.3489 7.3489 8.1275 8.3312 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 0.9999 0.9999 0.9994 0.9994 0.9878 0.9878 0.9620 0.9620 0.5028 0.5028 0.0832 0.0832 0.0355 0.0355 0.0019 0.0019 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.3638 0.7062 ( 10306 PWs) bands (ev): -28.8379 -28.8379 -28.8339 -28.8339 -24.3094 -24.3094 -24.3040 -24.3040 -23.5363 -23.5363 -23.5194 -23.5194 -23.5124 -23.5124 -23.4867 -23.4867 -23.4708 -23.4708 -23.4450 -23.4450 -23.4237 -23.4237 -23.3963 -23.3963 -12.5271 -12.5271 -12.5238 -12.5238 -12.2805 -12.2805 -12.2713 -12.2713 -12.2517 -12.2517 -12.2422 -12.2422 -6.0531 -6.0531 -6.0351 -6.0351 -5.9789 -5.9789 -5.9092 -5.9092 -5.8814 -5.8814 -5.7760 -5.7760 -5.2360 -5.2360 -4.9931 -4.9931 -4.9409 -4.9409 -4.9174 -4.9174 -4.8532 -4.8532 -4.8365 -4.8365 -4.7756 -4.7756 -4.7552 -4.7552 -4.7325 -4.7325 -4.7133 -4.7133 -4.6505 -4.6505 -4.6109 -4.6109 -4.6027 -4.6027 -4.5427 -4.5427 -4.5206 -4.5206 -4.5162 -4.5162 -4.4855 -4.4855 -4.4526 -4.4526 -4.4210 -4.4210 -4.3929 -4.3929 -4.3370 -4.3370 -4.3110 -4.3110 -4.2870 -4.2870 -4.2691 -4.2691 6.1595 6.1595 6.2519 6.2519 6.5600 6.5600 7.2184 7.2184 8.1900 8.4955 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 0.9998 0.9998 0.9979 0.9979 0.9791 0.9791 0.8553 0.8553 0.0886 0.0886 0.0142 0.0142 0.0025 0.0025 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.1919-0.4414 ( 10326 PWs) bands (ev): -28.8405 -28.8405 -28.8313 -28.8313 -24.3157 -24.3157 -24.2976 -24.2976 -23.5379 -23.5379 -23.5109 -23.5109 -23.5038 -23.5038 -23.4905 -23.4905 -23.4845 -23.4845 -23.4495 -23.4495 -23.4137 -23.4137 -23.3999 -23.3999 -12.5285 -12.5285 -12.5219 -12.5219 -12.2768 -12.2768 -12.2720 -12.2720 -12.2550 -12.2550 -12.2425 -12.2425 -6.0701 -6.0701 -6.0014 -6.0014 -5.9623 -5.9623 -5.9582 -5.9582 -5.8449 -5.8449 -5.7991 -5.7991 -5.2005 -5.2005 -5.0508 -5.0508 -4.9236 -4.9236 -4.9113 -4.9113 -4.8350 -4.8350 -4.8342 -4.8342 -4.7952 -4.7952 -4.7922 -4.7922 -4.7268 -4.7268 -4.7263 -4.7263 -4.6732 -4.6732 -4.6018 -4.6018 -4.5630 -4.5630 -4.5525 -4.5525 -4.5296 -4.5296 -4.4967 -4.4967 -4.4778 -4.4778 -4.4441 -4.4441 -4.4284 -4.4284 -4.3837 -4.3837 -4.3365 -4.3365 -4.3000 -4.3000 -4.2989 -4.2989 -4.2646 -4.2646 5.8051 5.8051 6.1496 6.1496 7.0342 7.0342 7.5186 7.5186 8.1324 8.1324 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 0.9999 0.9999 0.9997 0.9997 0.9961 0.9961 0.9878 0.9878 0.7507 0.7507 0.0860 0.0860 0.0064 0.0064 0.0059 0.0059 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.1919-0.0883 ( 10297 PWs) bands (ev): -28.8405 -28.8405 -28.8313 -28.8313 -24.3159 -24.3159 -24.2969 -24.2969 -23.5340 -23.5340 -23.5193 -23.5193 -23.5083 -23.5083 -23.4861 -23.4861 -23.4761 -23.4761 -23.4542 -23.4542 -23.4298 -23.4298 -23.3837 -23.3837 -12.5284 -12.5284 -12.5219 -12.5219 -12.2782 -12.2782 -12.2697 -12.2697 -12.2560 -12.2560 -12.2422 -12.2422 -6.0683 -6.0683 -6.0270 -6.0270 -5.9649 -5.9649 -5.9047 -5.9047 -5.8703 -5.8703 -5.8016 -5.8016 -5.1851 -5.1851 -5.0713 -5.0713 -4.9881 -4.9881 -4.8832 -4.8832 -4.8569 -4.8569 -4.8359 -4.8359 -4.8052 -4.8052 -4.7788 -4.7788 -4.7283 -4.7283 -4.6804 -4.6804 -4.6375 -4.6375 -4.6031 -4.6031 -4.5799 -4.5799 -4.5384 -4.5384 -4.5068 -4.5068 -4.4908 -4.4908 -4.4723 -4.4723 -4.4444 -4.4444 -4.4233 -4.4233 -4.4016 -4.4016 -4.3406 -4.3406 -4.3239 -4.3239 -4.2906 -4.2906 -4.2779 -4.2779 5.4484 5.4484 6.9129 6.9129 7.0052 7.0052 7.2623 7.2623 8.1453 8.1453 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 0.9999 0.9999 0.9995 0.9995 0.9962 0.9962 0.9823 0.9823 0.9180 0.9180 0.1125 0.1125 0.0359 0.0359 0.0032 0.0032 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.1919 0.2648 ( 10301 PWs) bands (ev): -28.8405 -28.8405 -28.8313 -28.8313 -24.3158 -24.3158 -24.2973 -24.2973 -23.5359 -23.5359 -23.5164 -23.5164 -23.5034 -23.5034 -23.4903 -23.4903 -23.4787 -23.4787 -23.4557 -23.4557 -23.4171 -23.4171 -23.3935 -23.3935 -12.5285 -12.5285 -12.5219 -12.5219 -12.2774 -12.2774 -12.2710 -12.2710 -12.2554 -12.2554 -12.2424 -12.2424 -6.0689 -6.0689 -6.0060 -6.0060 -5.9672 -5.9672 -5.9510 -5.9510 -5.8379 -5.8379 -5.8057 -5.8057 -5.1856 -5.1856 -5.0595 -5.0595 -4.9813 -4.9813 -4.8864 -4.8864 -4.8507 -4.8507 -4.8215 -4.8215 -4.7900 -4.7900 -4.7777 -4.7777 -4.7553 -4.7553 -4.6880 -4.6880 -4.6662 -4.6662 -4.5979 -4.5979 -4.5816 -4.5816 -4.5500 -4.5500 -4.5106 -4.5106 -4.4881 -4.4881 -4.4721 -4.4721 -4.4499 -4.4499 -4.4314 -4.4314 -4.3896 -4.3896 -4.3392 -4.3392 -4.3056 -4.3056 -4.2929 -4.2929 -4.2740 -4.2740 5.6107 5.6107 6.4485 6.4485 7.0260 7.0260 7.4600 7.4600 8.1693 8.1693 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 0.9998 0.9998 0.9995 0.9995 0.9975 0.9975 0.9902 0.9902 0.8234 0.8234 0.1028 0.1028 0.0096 0.0096 0.0038 0.0038 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.4597-0.2207 ( 10298 PWs) bands (ev): -28.8392 -28.8392 -28.8326 -28.8326 -24.3133 -24.3133 -24.2990 -24.2990 -23.5331 -23.5331 -23.5201 -23.5201 -23.5055 -23.5055 -23.4910 -23.4910 -23.4709 -23.4709 -23.4503 -23.4503 -23.4279 -23.4279 -23.3934 -23.3934 -12.5271 -12.5271 -12.5225 -12.5225 -12.2759 -12.2759 -12.2676 -12.2676 -12.2573 -12.2573 -12.2457 -12.2457 -6.0687 -6.0687 -6.0002 -6.0002 -5.9828 -5.9828 -5.9204 -5.9204 -5.8476 -5.8476 -5.8075 -5.8075 -5.1183 -5.1183 -5.0163 -5.0163 -4.9432 -4.9432 -4.9117 -4.9117 -4.8724 -4.8724 -4.8292 -4.8292 -4.8095 -4.8095 -4.7775 -4.7775 -4.7481 -4.7481 -4.6855 -4.6855 -4.6469 -4.6469 -4.6297 -4.6297 -4.6043 -4.6043 -4.5681 -4.5681 -4.5489 -4.5489 -4.4935 -4.4935 -4.4492 -4.4492 -4.4400 -4.4400 -4.4277 -4.4277 -4.3949 -4.3949 -4.3512 -4.3512 -4.3219 -4.3219 -4.2978 -4.2978 -4.2881 -4.2881 6.0098 6.0098 6.5486 6.5486 7.1498 7.1498 7.3603 7.3603 7.9684 7.9684 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 0.9999 0.9999 0.9973 0.9973 0.9947 0.9947 0.9871 0.9871 0.8727 0.8727 0.2168 0.2168 0.0311 0.0311 0.0054 0.0054 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.4597 0.1324 ( 10291 PWs) bands (ev): -28.8391 -28.8391 -28.8326 -28.8326 -24.3120 -24.3120 -24.3000 -24.3000 -23.5261 -23.5261 -23.5221 -23.5221 -23.5078 -23.5078 -23.4900 -23.4900 -23.4723 -23.4723 -23.4633 -23.4633 -23.4112 -23.4112 -23.3998 -23.3998 -12.5270 -12.5270 -12.5223 -12.5223 -12.2739 -12.2739 -12.2676 -12.2676 -12.2585 -12.2585 -12.2468 -12.2468 -6.0309 -6.0309 -6.0017 -6.0017 -5.9819 -5.9819 -5.9565 -5.9565 -5.8649 -5.8649 -5.7912 -5.7912 -5.1625 -5.1625 -4.9625 -4.9625 -4.9235 -4.9235 -4.9034 -4.9034 -4.8677 -4.8677 -4.8140 -4.8140 -4.8025 -4.8025 -4.7578 -4.7578 -4.7285 -4.7285 -4.7074 -4.7074 -4.6689 -4.6689 -4.6422 -4.6422 -4.6080 -4.6080 -4.5971 -4.5971 -4.5340 -4.5340 -4.5037 -4.5037 -4.4812 -4.4812 -4.4648 -4.4648 -4.4211 -4.4211 -4.3837 -4.3837 -4.3514 -4.3514 -4.3153 -4.3153 -4.2954 -4.2954 -4.2809 -4.2809 5.9504 5.9504 6.7892 6.7892 7.2049 7.2049 7.4353 7.4353 7.9058 7.9058 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 0.9997 0.9997 0.9991 0.9991 0.9792 0.9792 0.7513 0.7513 0.2185 0.2185 0.0193 0.0193 0.0045 0.0045 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.4597 0.4855 ( 10309 PWs) bands (ev): -28.8392 -28.8392 -28.8327 -28.8327 -24.3128 -24.3128 -24.3006 -24.3006 -23.5372 -23.5372 -23.5176 -23.5176 -23.5066 -23.5066 -23.4927 -23.4927 -23.4752 -23.4752 -23.4452 -23.4452 -23.4219 -23.4219 -23.3941 -23.3941 -12.5279 -12.5279 -12.5231 -12.5231 -12.2801 -12.2801 -12.2717 -12.2717 -12.2523 -12.2523 -12.2416 -12.2416 -6.0611 -6.0611 -6.0364 -6.0364 -5.9703 -5.9703 -5.9144 -5.9144 -5.8691 -5.8691 -5.7855 -5.7855 -5.2299 -5.2299 -5.0184 -5.0184 -4.9819 -4.9819 -4.8846 -4.8846 -4.8546 -4.8546 -4.8244 -4.8244 -4.7979 -4.7979 -4.7815 -4.7815 -4.7431 -4.7431 -4.6735 -4.6735 -4.6384 -4.6384 -4.6085 -4.6085 -4.5898 -4.5898 -4.5515 -4.5515 -4.5188 -4.5188 -4.4980 -4.4980 -4.4766 -4.4766 -4.4481 -4.4481 -4.4331 -4.4331 -4.3878 -4.3878 -4.3375 -4.3375 -4.3100 -4.3100 -4.2868 -4.2868 -4.2702 -4.2702 5.7646 5.7646 6.4642 6.4642 6.6794 6.6794 7.2909 7.2909 8.1981 8.1982 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 0.9999 0.9999 0.9996 0.9996 0.9971 0.9971 0.9913 0.9913 0.8033 0.8033 0.0915 0.0915 0.0132 0.0132 0.0024 0.0024 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.4597-0.9269 ( 10300 PWs) bands (ev): -28.8392 -28.8392 -28.8327 -28.8327 -24.3138 -24.3138 -24.2999 -24.2999 -23.5309 -23.5309 -23.5231 -23.5231 -23.5146 -23.5146 -23.4918 -23.4918 -23.4714 -23.4714 -23.4626 -23.4626 -23.4131 -23.4131 -23.3820 -23.3820 -12.5284 -12.5284 -12.5238 -12.5238 -12.2826 -12.2826 -12.2753 -12.2753 -12.2479 -12.2479 -12.2388 -12.2388 -6.0851 -6.0851 -6.0643 -6.0643 -5.9308 -5.9308 -5.9099 -5.9099 -5.8402 -5.8402 -5.8171 -5.8171 -5.2338 -5.2338 -5.1912 -5.1912 -4.9772 -4.9772 -4.8777 -4.8777 -4.8406 -4.8406 -4.7999 -4.7999 -4.7909 -4.7909 -4.7639 -4.7639 -4.7336 -4.7336 -4.6495 -4.6495 -4.6281 -4.6281 -4.6053 -4.6053 -4.5705 -4.5705 -4.5588 -4.5588 -4.4976 -4.4976 -4.4693 -4.4693 -4.4566 -4.4566 -4.4383 -4.4383 -4.4106 -4.4106 -4.3850 -4.3850 -4.3517 -4.3517 -4.3355 -4.3355 -4.2803 -4.2803 -4.2669 -4.2669 5.3454 5.3454 6.3019 6.3019 7.0627 7.0627 7.1493 7.1493 8.5277 8.5279 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 0.9994 0.9994 0.9984 0.9984 0.9941 0.9941 0.9562 0.9562 0.7679 0.7679 0.2224 0.2224 0.0804 0.0804 0.0015 0.0015 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.4597-0.5738 ( 10319 PWs) bands (ev): -28.8392 -28.8392 -28.8327 -28.8327 -24.3135 -24.3135 -24.3001 -24.3001 -23.5365 -23.5365 -23.5166 -23.5166 -23.5113 -23.5113 -23.4898 -23.4898 -23.4784 -23.4784 -23.4492 -23.4492 -23.4160 -23.4160 -23.3923 -23.3923 -12.5281 -12.5281 -12.5233 -12.5233 -12.2812 -12.2812 -12.2730 -12.2730 -12.2506 -12.2506 -12.2405 -12.2405 -6.0790 -6.0790 -6.0389 -6.0389 -5.9515 -5.9515 -5.9327 -5.9327 -5.8331 -5.8331 -5.8062 -5.8062 -5.2041 -5.2041 -5.1077 -5.1077 -4.9907 -4.9907 -4.8895 -4.8895 -4.8247 -4.8247 -4.8152 -4.8152 -4.7948 -4.7948 -4.7863 -4.7863 -4.7644 -4.7644 -4.6477 -4.6477 -4.6302 -4.6302 -4.6187 -4.6187 -4.5736 -4.5736 -4.5469 -4.5469 -4.5157 -4.5157 -4.4810 -4.4810 -4.4679 -4.4679 -4.4400 -4.4400 -4.4307 -4.4307 -4.3783 -4.3783 -4.3461 -4.3461 -4.3124 -4.3124 -4.2914 -4.2914 -4.2748 -4.2748 5.6048 5.6048 6.4761 6.4761 6.6939 6.6939 7.2660 7.2660 8.3056 8.3056 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 0.9997 0.9997 0.9993 0.9993 0.9947 0.9947 0.9896 0.9896 0.6688 0.6688 0.1600 0.1600 0.0157 0.0157 0.0034 0.0034 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -4.3687 ev ! total energy = -603.27557057 Ry Harris-Foulkes estimate = -603.27557058 Ry estimated scf accuracy < 9.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -359.94322646 Ry hartree contribution = 214.30512276 Ry xc contribution = -115.76058158 Ry ewald contribution = -341.87426084 Ry smearing contrib. (-TS) = -0.00262445 Ry convergence has been achieved in 37 iterations Writing output data file KF5.save init_run : 10.62s CPU 10.81s WALL ( 1 calls) electrons : 1028.62s CPU 1040.63s WALL ( 1 calls) Called by init_run: wfcinit : 10.28s CPU 10.42s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 851.76s CPU 861.62s WALL ( 37 calls) sum_band : 173.62s CPU 175.72s WALL ( 37 calls) v_of_rho : 0.52s CPU 0.53s WALL ( 38 calls) v_h : 0.04s CPU 0.04s WALL ( 38 calls) v_xc : 0.47s CPU 0.49s WALL ( 38 calls) newd : 2.00s CPU 2.01s WALL ( 38 calls) mix_rho : 0.43s CPU 0.42s WALL ( 37 calls) Called by c_bands: init_us_2 : 1.64s CPU 1.79s WALL ( 5475 calls) cegterg : 835.41s CPU 844.37s WALL ( 2701 calls) Called by sum_band: sum_band:bec : 9.64s CPU 9.72s WALL ( 2701 calls) addusdens : 1.44s CPU 1.44s WALL ( 37 calls) Called by *egterg: h_psi : 626.09s CPU 634.66s WALL ( 7026 calls) s_psi : 28.81s CPU 28.45s WALL ( 7026 calls) g_psi : 0.53s CPU 0.55s WALL ( 4252 calls) cdiaghg : 121.34s CPU 121.66s WALL ( 6953 calls) cegterg:over : 24.18s CPU 24.25s WALL ( 4252 calls) cegterg:upda : 11.72s CPU 11.92s WALL ( 4252 calls) cegterg:last : 8.50s CPU 8.56s WALL ( 2701 calls) cdiaghg:chol : 4.86s CPU 4.96s WALL ( 6953 calls) cdiaghg:inve : 2.87s CPU 3.01s WALL ( 6953 calls) cdiaghg:para : 7.79s CPU 7.60s WALL ( 13906 calls) Called by h_psi: h_psi:vloc : 574.24s CPU 582.53s WALL ( 7026 calls) h_psi:vnl : 50.23s CPU 50.55s WALL ( 7026 calls) add_vuspsi : 23.28s CPU 23.52s WALL ( 7026 calls) General routines calbec : 39.71s CPU 39.85s WALL ( 9727 calls) fft : 1.24s CPU 1.32s WALL ( 1162 calls) ffts : 0.18s CPU 0.16s WALL ( 300 calls) fftw : 674.84s CPU 684.67s WALL ( 2959052 calls) interpolate : 0.51s CPU 0.51s WALL ( 300 calls) Parallel routines fft_scatter : 430.60s CPU 437.89s WALL ( 2960514 calls) PWSCF : 17m39.55s CPU 17m59.09s WALL This run was terminated on: 17:45:59 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=