Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 31 9 1138 1111 175 Max 33 32 10 1141 1128 180 Sum 1171 1145 341 41035 40313 6413 bravais-lattice index = 14 lattice parameter (alat) = 5.5874 a.u. unit-cell volume = 416.8992 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.587353 celldm(2)= 1.453377 celldm(3)= 1.644502 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.453377 0.000000 ) a(3) = ( 0.000000 0.000000 1.644502 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.688053 -0.000000 ) b(3) = ( 0.000000 0.000000 0.608087 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8222512 ) isym = 3 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8222512 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 2) = ( 0.0000000 0.0000000 0.1216173), wk = 0.0083333 k( 3) = ( 0.0000000 0.0000000 0.2432347), wk = 0.0083333 k( 4) = ( 0.0000000 0.1146754 -0.0000000), wk = 0.0083333 k( 5) = ( 0.0000000 0.1146754 0.1216173), wk = 0.0166667 k( 6) = ( 0.0000000 0.1146754 0.2432347), wk = 0.0166667 k( 7) = ( 0.0000000 0.2293509 -0.0000000), wk = 0.0083333 k( 8) = ( 0.0000000 0.2293509 0.1216173), wk = 0.0166667 k( 9) = ( 0.0000000 0.2293509 0.2432347), wk = 0.0166667 k( 10) = ( 0.0000000 -0.3440263 0.0000000), wk = 0.0041667 k( 11) = ( 0.0000000 -0.3440263 0.1216173), wk = 0.0083333 k( 12) = ( 0.0000000 -0.3440263 0.2432347), wk = 0.0083333 k( 13) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0083333 k( 14) = ( 0.1250000 -0.0000000 0.1216173), wk = 0.0166667 k( 15) = ( 0.1250000 -0.0000000 0.2432347), wk = 0.0166667 k( 16) = ( 0.1250000 0.1146754 -0.0000000), wk = 0.0166667 k( 17) = ( 0.1250000 0.1146754 0.1216173), wk = 0.0333333 k( 18) = ( 0.1250000 0.1146754 0.2432347), wk = 0.0333333 k( 19) = ( 0.1250000 0.2293509 -0.0000000), wk = 0.0166667 k( 20) = ( 0.1250000 0.2293509 0.1216173), wk = 0.0333333 k( 21) = ( 0.1250000 0.2293509 0.2432347), wk = 0.0333333 k( 22) = ( 0.1250000 -0.3440263 0.0000000), wk = 0.0083333 k( 23) = ( 0.1250000 -0.3440263 0.1216173), wk = 0.0166667 k( 24) = ( 0.1250000 -0.3440263 0.2432347), wk = 0.0166667 k( 25) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0083333 k( 26) = ( 0.2500000 -0.0000000 0.1216173), wk = 0.0166667 k( 27) = ( 0.2500000 -0.0000000 0.2432347), wk = 0.0166667 k( 28) = ( 0.2500000 0.1146754 -0.0000000), wk = 0.0166667 k( 29) = ( 0.2500000 0.1146754 0.1216173), wk = 0.0333333 k( 30) = ( 0.2500000 0.1146754 0.2432347), wk = 0.0333333 k( 31) = ( 0.2500000 0.2293509 -0.0000000), wk = 0.0166667 k( 32) = ( 0.2500000 0.2293509 0.1216173), wk = 0.0333333 k( 33) = ( 0.2500000 0.2293509 0.2432347), wk = 0.0333333 k( 34) = ( 0.2500000 -0.3440263 0.0000000), wk = 0.0083333 k( 35) = ( 0.2500000 -0.3440263 0.1216173), wk = 0.0166667 k( 36) = ( 0.2500000 -0.3440263 0.2432347), wk = 0.0166667 k( 37) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0083333 k( 38) = ( 0.3750000 -0.0000000 0.1216173), wk = 0.0166667 k( 39) = ( 0.3750000 -0.0000000 0.2432347), wk = 0.0166667 k( 40) = ( 0.3750000 0.1146754 -0.0000000), wk = 0.0166667 k( 41) = ( 0.3750000 0.1146754 0.1216173), wk = 0.0333333 k( 42) = ( 0.3750000 0.1146754 0.2432347), wk = 0.0333333 k( 43) = ( 0.3750000 0.2293509 -0.0000000), wk = 0.0166667 k( 44) = ( 0.3750000 0.2293509 0.1216173), wk = 0.0333333 k( 45) = ( 0.3750000 0.2293509 0.2432347), wk = 0.0333333 k( 46) = ( 0.3750000 -0.3440263 -0.0000000), wk = 0.0083333 k( 47) = ( 0.3750000 -0.3440263 0.1216173), wk = 0.0166667 k( 48) = ( 0.3750000 -0.3440263 0.2432347), wk = 0.0166667 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0041667 k( 50) = ( -0.5000000 0.0000000 0.1216173), wk = 0.0083333 k( 51) = ( -0.5000000 0.0000000 0.2432347), wk = 0.0083333 k( 52) = ( -0.5000000 0.1146754 0.0000000), wk = 0.0083333 k( 53) = ( -0.5000000 0.1146754 0.1216173), wk = 0.0166667 k( 54) = ( -0.5000000 0.1146754 0.2432347), wk = 0.0166667 k( 55) = ( -0.5000000 0.2293509 0.0000000), wk = 0.0083333 k( 56) = ( -0.5000000 0.2293509 0.1216173), wk = 0.0166667 k( 57) = ( -0.5000000 0.2293509 0.2432347), wk = 0.0166667 k( 58) = ( -0.5000000 -0.3440263 0.0000000), wk = 0.0041667 k( 59) = ( -0.5000000 -0.3440263 0.1216173), wk = 0.0083333 k( 60) = ( -0.5000000 -0.3440263 0.2432347), wk = 0.0083333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0083333 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0083333 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0083333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0166667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0083333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0166667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0166667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0041667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0083333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0083333 k( 13) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0083333 k( 14) = ( 0.1250000 -0.0000000 0.2000000), wk = 0.0166667 k( 15) = ( 0.1250000 -0.0000000 0.4000000), wk = 0.0166667 k( 16) = ( 0.1250000 0.1666667 0.0000000), wk = 0.0166667 k( 17) = ( 0.1250000 0.1666667 0.2000000), wk = 0.0333333 k( 18) = ( 0.1250000 0.1666667 0.4000000), wk = 0.0333333 k( 19) = ( 0.1250000 0.3333333 0.0000000), wk = 0.0166667 k( 20) = ( 0.1250000 0.3333333 0.2000000), wk = 0.0333333 k( 21) = ( 0.1250000 0.3333333 0.4000000), wk = 0.0333333 k( 22) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0083333 k( 23) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0166667 k( 24) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0166667 k( 25) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0083333 k( 26) = ( 0.2500000 -0.0000000 0.2000000), wk = 0.0166667 k( 27) = ( 0.2500000 -0.0000000 0.4000000), wk = 0.0166667 k( 28) = ( 0.2500000 0.1666667 -0.0000000), wk = 0.0166667 k( 29) = ( 0.2500000 0.1666667 0.2000000), wk = 0.0333333 k( 30) = ( 0.2500000 0.1666667 0.4000000), wk = 0.0333333 k( 31) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0166667 k( 32) = ( 0.2500000 0.3333333 0.2000000), wk = 0.0333333 k( 33) = ( 0.2500000 0.3333333 0.4000000), wk = 0.0333333 k( 34) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0083333 k( 35) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0166667 k( 36) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0166667 k( 37) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0083333 k( 38) = ( 0.3750000 -0.0000000 0.2000000), wk = 0.0166667 k( 39) = ( 0.3750000 -0.0000000 0.4000000), wk = 0.0166667 k( 40) = ( 0.3750000 0.1666667 -0.0000000), wk = 0.0166667 k( 41) = ( 0.3750000 0.1666667 0.2000000), wk = 0.0333333 k( 42) = ( 0.3750000 0.1666667 0.4000000), wk = 0.0333333 k( 43) = ( 0.3750000 0.3333333 -0.0000000), wk = 0.0166667 k( 44) = ( 0.3750000 0.3333333 0.2000000), wk = 0.0333333 k( 45) = ( 0.3750000 0.3333333 0.4000000), wk = 0.0333333 k( 46) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0083333 k( 47) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0166667 k( 48) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0166667 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0041667 k( 50) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0083333 k( 51) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0083333 k( 52) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0083333 k( 53) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0166667 k( 54) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0166667 k( 55) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0083333 k( 56) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0166667 k( 57) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0166667 k( 58) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0041667 k( 59) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0083333 k( 60) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0083333 Dense grid: 41035 G-vectors FFT dimensions: ( 36, 48, 54) Smooth grid: 40313 G-vectors FFT dimensions: ( 32, 48, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 292, 64) NL pseudopotentials 0.29 Mb ( 146, 128) Each V/rho on FFT grid 0.05 Mb ( 3456) Each G-vector array 0.01 Mb ( 1140) G-vector shells 0.00 Mb ( 586) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.14 Mb ( 292, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.25 Mb ( 128, 2, 64) Arrays for rho mixing 0.42 Mb ( 3456, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 53.99714, renormalised to 54.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 13.5 secs total energy = -472.04332180 Ry Harris-Foulkes estimate = -475.79120948 Ry estimated scf accuracy < 4.53368663 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-03, avg # of iterations = 5.8 total cpu time spent up to now is 31.7 secs total energy = -466.85227855 Ry Harris-Foulkes estimate = -481.90181018 Ry estimated scf accuracy < 57.45622695 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-03, avg # of iterations = 4.4 total cpu time spent up to now is 47.2 secs total energy = -474.80265964 Ry Harris-Foulkes estimate = -474.99726420 Ry estimated scf accuracy < 1.17388394 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-03, avg # of iterations = 1.1 total cpu time spent up to now is 54.0 secs total energy = -474.66407360 Ry Harris-Foulkes estimate = -474.82667062 Ry estimated scf accuracy < 0.66334744 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 2.0 total cpu time spent up to now is 62.0 secs total energy = -474.67999846 Ry Harris-Foulkes estimate = -474.71373384 Ry estimated scf accuracy < 0.17316815 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 4.7 total cpu time spent up to now is 73.2 secs total energy = -474.70821203 Ry Harris-Foulkes estimate = -474.71046091 Ry estimated scf accuracy < 0.01500255 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 3.1 total cpu time spent up to now is 83.5 secs total energy = -474.70901806 Ry Harris-Foulkes estimate = -474.71087826 Ry estimated scf accuracy < 0.00529353 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-06, avg # of iterations = 5.0 total cpu time spent up to now is 95.3 secs total energy = -474.71031159 Ry Harris-Foulkes estimate = -474.71044481 Ry estimated scf accuracy < 0.00046017 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-07, avg # of iterations = 3.8 total cpu time spent up to now is 106.5 secs total energy = -474.71042996 Ry Harris-Foulkes estimate = -474.71045129 Ry estimated scf accuracy < 0.00010158 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 4.3 total cpu time spent up to now is 117.5 secs total energy = -474.71043668 Ry Harris-Foulkes estimate = -474.71044768 Ry estimated scf accuracy < 0.00003557 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-08, avg # of iterations = 4.5 total cpu time spent up to now is 129.8 secs total energy = -474.71043644 Ry Harris-Foulkes estimate = -474.71044669 Ry estimated scf accuracy < 0.00002596 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-08, avg # of iterations = 2.9 total cpu time spent up to now is 139.0 secs total energy = -474.71044109 Ry Harris-Foulkes estimate = -474.71044120 Ry estimated scf accuracy < 0.00000034 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-10, avg # of iterations = 5.2 total cpu time spent up to now is 156.3 secs total energy = -474.71044226 Ry Harris-Foulkes estimate = -474.71044255 Ry estimated scf accuracy < 0.00000143 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-10, avg # of iterations = 2.0 total cpu time spent up to now is 164.5 secs total energy = -474.71044221 Ry Harris-Foulkes estimate = -474.71044231 Ry estimated scf accuracy < 0.00000043 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-10, avg # of iterations = 4.7 total cpu time spent up to now is 176.3 secs total energy = -474.71044229 Ry Harris-Foulkes estimate = -474.71044230 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-11, avg # of iterations = 3.1 total cpu time spent up to now is 186.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5047 PWs) bands (ev): -60.1971 -60.1971 -60.1898 -60.1898 -32.2614 -32.2614 -32.2338 -32.2338 -31.2956 -31.2956 -31.2829 -31.2829 -31.2595 -31.2595 -31.2428 -31.2428 -10.0911 -10.0911 -8.8614 -8.8614 -7.3103 -7.3103 -7.2914 -7.2914 1.6595 1.6595 3.9867 3.9867 4.0474 4.0474 5.3538 5.3538 5.7247 5.7247 6.2492 6.2492 6.2941 6.2941 6.7535 6.7535 7.1123 7.1123 8.4511 8.4511 8.5812 8.5812 8.6188 8.6188 10.8229 10.8229 11.0468 11.0468 11.4923 11.4923 11.5454 11.5454 11.6809 11.6809 12.0130 12.0130 13.4515 13.4515 14.4568 14.4568 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1216 ( 5016 PWs) bands (ev): -60.1940 -60.1940 -60.1882 -60.1882 -32.2585 -32.2585 -32.2361 -32.2361 -31.2920 -31.2920 -31.2813 -31.2813 -31.2603 -31.2603 -31.2460 -31.2460 -9.9718 -9.9718 -8.9635 -8.9635 -7.3449 -7.3449 -7.3130 -7.3130 1.8601 1.8601 3.7546 3.7546 4.3289 4.3289 5.2418 5.2418 5.7276 5.7276 6.2611 6.2611 6.3094 6.3094 6.8794 6.8794 7.1685 7.1685 8.1210 8.1210 8.2381 8.2381 8.3296 8.3296 10.9977 10.9977 11.0691 11.0691 11.6854 11.6854 11.6908 11.6908 11.7959 11.7959 12.1671 12.1671 13.4123 13.4123 14.3707 14.3707 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 0.9998 0.9998 0.9996 0.9996 0.5486 0.5486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2432 ( 5002 PWs) bands (ev): -60.1919 -60.1919 -60.1885 -60.1885 -32.2514 -32.2514 -32.2431 -32.2431 -31.2846 -31.2846 -31.2800 -31.2800 -31.2606 -31.2606 -31.2545 -31.2545 -9.6547 -9.6547 -9.2618 -9.2618 -7.3803 -7.3803 -7.3574 -7.3574 2.3907 2.3907 3.1066 3.1066 5.0072 5.0072 5.2382 5.2382 5.8054 5.8054 6.2900 6.2900 6.3160 6.3160 6.5074 6.5074 7.3895 7.3895 7.6569 7.6569 7.7912 7.7912 7.8764 7.8764 11.1380 11.1380 11.1647 11.1647 11.9462 11.9462 11.9916 11.9916 12.0062 12.0062 12.2175 12.2175 13.7268 13.7268 14.2119 14.2134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1147-0.0000 ( 5039 PWs) bands (ev): -60.1973 -60.1973 -60.1882 -60.1882 -32.2595 -32.2592 -32.2360 -32.2357 -31.2935 -31.2929 -31.2820 -31.2818 -31.2606 -31.2606 -31.2454 -31.2452 -9.9890 -9.9885 -8.8461 -8.8438 -7.5158 -7.5051 -7.2836 -7.2749 1.8752 1.8764 3.6805 3.6837 4.0556 4.0578 5.3901 5.3902 6.1236 6.1247 6.1287 6.1359 6.3327 6.3366 6.7949 6.8029 7.2101 7.2118 8.1242 8.1337 8.3846 8.3877 8.4092 8.4097 10.9303 10.9349 11.1319 11.1328 11.5519 11.5639 11.6207 11.6504 11.7975 11.8082 12.1485 12.1660 13.5150 13.5219 14.3431 14.3574 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 0.5192 0.3302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1147 0.1216 ( 5032 PWs) bands (ev): -60.1944 -60.1944 -60.1902 -60.1902 -32.2575 -32.2572 -32.2380 -32.2378 -31.2920 -31.2916 -31.2808 -31.2806 -31.2613 -31.2613 -31.2472 -31.2471 -9.8753 -9.8748 -8.9352 -8.9337 -7.5262 -7.5179 -7.3303 -7.3233 2.0723 2.0734 3.5519 3.5532 4.1761 4.1766 5.4375 5.4383 6.0367 6.0390 6.1364 6.1388 6.3132 6.3160 6.7711 6.7768 7.2908 7.2919 7.7403 7.7460 8.2489 8.2498 8.3930 8.3941 10.9492 10.9511 11.1604 11.1651 11.5786 11.5836 11.7684 11.7901 11.9559 11.9599 12.2289 12.2393 13.4807 13.4872 14.2064 14.2086 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 0.9020 0.6503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1147 0.2432 ( 5024 PWs) bands (ev): -60.1927 -60.1927 -60.1913 -60.1913 -32.2515 -32.2514 -32.2440 -32.2439 -31.2872 -31.2870 -31.2816 -31.2815 -31.2595 -31.2595 -31.2530 -31.2530 -9.5743 -9.5741 -9.2063 -9.2060 -7.5079 -7.5051 -7.4275 -7.4249 2.5537 2.5544 3.1207 3.1208 4.6033 4.6042 5.2222 5.2236 6.1438 6.1455 6.1782 6.1791 6.2501 6.2509 6.5396 6.5405 7.5390 7.5393 7.5850 7.5860 7.9046 7.9049 7.9492 7.9504 11.0513 11.0541 11.1676 11.1711 11.7964 11.7976 12.0123 12.0160 12.0582 12.0629 12.2563 12.2571 13.7501 13.7531 14.1602 14.1608 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 0.5393 0.5177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2294-0.0000 ( 5011 PWs) bands (ev): -60.1932 -60.1932 -60.1879 -60.1879 -32.2545 -32.2540 -32.2410 -32.2405 -31.2883 -31.2876 -31.2805 -31.2801 -31.2612 -31.2612 -31.2513 -31.2510 -9.7295 -9.7287 -8.8359 -8.8324 -7.8736 -7.8674 -7.3221 -7.3187 2.2871 2.2893 3.2221 3.2241 4.3138 4.3145 5.5551 5.5580 6.0026 6.0041 6.3047 6.3069 6.5751 6.5766 6.6345 6.6383 7.3228 7.3317 7.4496 7.4514 8.1907 8.1946 8.2198 8.2209 11.1255 11.1277 11.2538 11.2583 11.7355 11.7466 11.8317 11.8598 12.0302 12.0390 12.3014 12.3151 13.8415 13.8528 14.1352 14.1465 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 0.9904 0.9785 0.0807 0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2294 0.1216 ( 5024 PWs) bands (ev): -60.1934 -60.1934 -60.1900 -60.1900 -32.2536 -32.2532 -32.2425 -32.2421 -31.2897 -31.2892 -31.2813 -31.2810 -31.2603 -31.2603 -31.2507 -31.2505 -9.6325 -9.6317 -8.8878 -8.8852 -7.8660 -7.8612 -7.4021 -7.3991 2.4946 2.4965 3.2441 3.2456 4.1567 4.1570 5.4934 5.4967 6.0023 6.0035 6.2389 6.2404 6.3309 6.3313 6.7911 6.7928 7.4432 7.4467 7.5689 7.5703 8.1084 8.1112 8.2065 8.2076 11.0092 11.0116 11.2256 11.2269 11.6221 11.6270 11.9705 11.9884 12.0463 12.0503 12.3384 12.3481 13.7859 13.7954 14.1020 14.1047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2294 0.2432 ( 5036 PWs) bands (ev): -60.1928 -60.1928 -60.1926 -60.1926 -32.2505 -32.2503 -32.2461 -32.2459 -31.2895 -31.2894 -31.2857 -31.2855 -31.2559 -31.2559 -31.2515 -31.2515 -9.3792 -9.3787 -9.0821 -9.0815 -7.7780 -7.7765 -7.5907 -7.5894 2.9329 2.9340 3.2258 3.2258 4.1413 4.1419 4.7723 4.7734 6.0291 6.0296 6.1155 6.1159 6.6244 6.6252 6.9284 6.9286 7.4738 7.4746 7.8369 7.8379 7.8979 7.8988 8.0920 8.0924 10.9223 10.9247 11.0788 11.0803 11.6215 11.6228 11.8479 11.8492 12.2367 12.2433 12.3565 12.3589 13.9043 13.9084 14.2357 14.2363 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 0.0259 0.0236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3440 0.0000 ( 5012 PWs) bands (ev): -60.1924 -60.1924 -60.1889 -60.1889 -32.2480 -32.2480 -32.2473 -32.2473 -31.2833 -31.2833 -31.2819 -31.2819 -31.2582 -31.2582 -31.2579 -31.2579 -9.5411 -9.5411 -8.8682 -8.8682 -8.0619 -8.0619 -7.3452 -7.3452 2.4811 2.4811 3.0073 3.0073 4.8795 4.8795 5.3188 5.3188 5.9567 5.9567 6.2805 6.2805 6.4026 6.4026 6.5256 6.5256 7.2056 7.2056 7.6302 7.6302 8.0668 8.0668 8.1722 8.1722 11.2072 11.2072 11.3081 11.3081 11.8563 11.8563 11.9936 11.9936 12.1460 12.1460 12.2913 12.2913 14.0312 14.0312 14.1351 14.1351 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 0.0142 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3440 0.1216 ( 5020 PWs) bands (ev): -60.1927 -60.1927 -60.1902 -60.1902 -32.2482 -32.2482 -32.2477 -32.2477 -31.2858 -31.2858 -31.2848 -31.2848 -31.2557 -31.2557 -31.2555 -31.2555 -9.4600 -9.4600 -8.8854 -8.8854 -8.0538 -8.0538 -7.4433 -7.4433 2.6842 2.6842 3.1041 3.1041 4.5537 4.5537 4.9391 4.9391 5.9522 5.9522 6.1963 6.1963 6.6110 6.6110 6.9035 6.9035 7.3134 7.3134 7.7673 7.7673 7.9087 7.9087 8.1082 8.1082 11.0938 11.0938 11.2127 11.2127 11.7525 11.7525 11.9742 11.9742 12.1182 12.1182 12.3457 12.3457 14.1544 14.1544 14.1744 14.1744 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 0.9673 0.9673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3440 0.2432 ( 5004 PWs) bands (ev): -60.1903 -60.1903 -60.1897 -60.1897 -32.2481 -32.2481 -32.2479 -32.2479 -31.2885 -31.2885 -31.2881 -31.2881 -31.2523 -31.2523 -31.2521 -31.2521 -9.2503 -9.2503 -9.0134 -9.0134 -7.9358 -7.9358 -7.6848 -7.6848 3.1759 3.1759 3.3220 3.3220 4.0993 4.0993 4.2792 4.2792 5.9704 5.9704 6.0551 6.0551 6.8648 6.8648 7.2637 7.2637 7.5487 7.5487 7.6022 7.6022 8.0146 8.0146 8.1398 8.1398 10.9089 10.9089 10.9762 10.9762 11.6107 11.6107 11.6918 11.6918 12.3341 12.3341 12.4182 12.4182 14.0915 14.0915 14.2051 14.2051 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 5024 PWs) bands (ev): -60.1927 -60.1927 -60.1869 -60.1869 -32.2653 -32.2649 -32.2400 -32.2397 -31.2979 -31.2979 -31.2904 -31.2901 -31.2695 -31.2694 -31.2437 -31.2436 -9.9855 -9.9851 -8.8450 -8.8415 -7.3111 -7.3067 -7.2971 -7.2966 1.8026 1.8031 4.0195 4.0208 4.2069 4.2079 5.3746 5.3750 5.4463 5.4466 6.0751 6.0801 6.3769 6.3849 6.8582 6.8659 6.8896 6.8993 7.8761 7.8838 8.3718 8.3745 8.4317 8.4336 11.0292 11.0293 11.2432 11.2440 11.4358 11.4367 11.7311 11.7327 11.7716 11.7835 12.0515 12.0600 13.5275 13.5316 14.3045 14.3071 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 0.9930 0.9921 0.8793 0.7512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1216 ( 5024 PWs) bands (ev): -60.1920 -60.1920 -60.1877 -60.1877 -32.2630 -32.2626 -32.2425 -32.2421 -31.2965 -31.2965 -31.2887 -31.2886 -31.2694 -31.2694 -31.2471 -31.2470 -9.8711 -9.8710 -8.9341 -8.9312 -7.3464 -7.3426 -7.3221 -7.3214 1.9992 1.9997 3.8031 3.8040 4.4403 4.4408 5.2798 5.2809 5.5070 5.5077 6.0603 6.0635 6.3012 6.3075 6.9663 6.9750 7.0065 7.0137 7.4673 7.4691 8.1971 8.1974 8.2886 8.2921 11.2106 11.2127 11.2338 11.2368 11.5813 11.5829 11.7589 11.7696 11.8480 11.8493 12.2191 12.2240 13.5201 13.5239 14.2072 14.2147 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 0.9486 0.8934 0.0257 0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.2432 ( 5044 PWs) bands (ev): -60.1920 -60.1920 -60.1911 -60.1911 -32.2571 -32.2568 -32.2490 -32.2487 -31.2930 -31.2930 -31.2885 -31.2885 -31.2662 -31.2661 -31.2558 -31.2557 -9.5697 -9.5692 -9.2033 -9.2017 -7.3879 -7.3858 -7.3674 -7.3666 2.5142 2.5148 3.1972 3.1977 4.9940 4.9965 5.2514 5.2546 5.6997 5.7027 6.0181 6.0195 6.2214 6.2267 6.4825 6.4906 7.1551 7.1597 7.2785 7.2806 7.9145 7.9148 7.9559 7.9614 11.2986 11.3026 11.3391 11.3468 11.8336 11.8362 11.8972 11.9070 12.0786 12.0796 12.2633 12.2654 13.7635 13.7658 13.9536 13.9570 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 0.0707 0.0591 0.0007 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1147-0.0000 ( 5024 PWs) bands (ev): -60.1928 -60.1928 -60.1867 -60.1867 -32.2637 -32.2632 -32.2419 -32.2415 -31.2969 -31.2967 -31.2894 -31.2890 -31.2697 -31.2697 -31.2461 -31.2459 -9.8921 -9.8915 -8.8360 -8.8322 -7.5024 -7.4924 -7.2736 -7.2645 1.9847 1.9857 3.7177 3.7202 4.2112 4.2133 5.3802 5.3811 5.7810 5.7844 6.0728 6.0755 6.5079 6.5113 6.6503 6.6531 7.0180 7.0260 7.7285 7.7403 8.2393 8.2540 8.3041 8.3147 11.1309 11.1404 11.3597 11.3618 11.5019 11.5124 11.6073 11.6360 11.8443 11.8644 12.1731 12.1962 13.6160 13.6235 14.1270 14.1332 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 0.0335 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1147 0.1216 ( 5023 PWs) bands (ev): -60.1926 -60.1926 -60.1869 -60.1869 -32.2617 -32.2612 -32.2441 -32.2437 -31.2965 -31.2962 -31.2883 -31.2880 -31.2690 -31.2688 -31.2487 -31.2486 -9.7833 -9.7828 -8.9130 -8.9097 -7.5148 -7.5069 -7.3226 -7.3152 2.1751 2.1761 3.5887 3.5900 4.3011 4.3021 5.4035 5.4059 5.7890 5.7939 6.0315 6.0341 6.3612 6.3634 6.7839 6.7920 7.0092 7.0156 7.5248 7.5337 8.0563 8.0687 8.3082 8.3177 11.1606 11.1668 11.3063 11.3270 11.5201 11.5486 11.8383 11.8640 11.9333 11.9539 12.2402 12.2528 13.5995 13.6062 13.9967 13.9996 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 0.0513 0.0081 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1147 0.2432 ( 5025 PWs) bands (ev): -60.1916 -60.1916 -60.1885 -60.1885 -32.2564 -32.2560 -32.2497 -32.2493 -31.2940 -31.2936 -31.2898 -31.2895 -31.2642 -31.2639 -31.2553 -31.2552 -9.4978 -9.4971 -9.1558 -9.1541 -7.5017 -7.4988 -7.4231 -7.4199 2.6404 2.6413 3.1821 3.1829 4.6383 4.6409 5.1697 5.1741 5.8851 5.8893 5.9391 5.9420 6.3620 6.3691 6.6690 6.6779 7.2299 7.2344 7.4044 7.4074 7.7704 7.7825 7.9809 7.9935 11.2573 11.2643 11.3367 11.3510 11.6974 11.7145 11.9281 11.9431 12.1359 12.1406 12.2640 12.2651 13.7916 13.7950 13.9963 14.0006 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 0.9994 0.9979 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2294-0.0000 ( 5022 PWs) bands (ev): -60.1919 -60.1919 -60.1873 -60.1873 -32.2594 -32.2588 -32.2467 -32.2462 -31.2944 -31.2940 -31.2885 -31.2879 -31.2681 -31.2678 -31.2524 -31.2522 -9.6578 -9.6569 -8.8411 -8.8372 -7.8130 -7.8063 -7.3001 -7.2941 2.3516 2.3532 3.2690 3.2716 4.3962 4.3984 5.5440 5.5462 5.7762 5.7781 6.0808 6.0832 6.5695 6.5739 6.8055 6.8094 7.0643 7.0691 7.3634 7.3720 7.9430 7.9462 8.2281 8.2335 11.2843 11.2972 11.4335 11.4485 11.6400 11.6630 11.7935 11.8116 11.9972 12.0243 12.2512 12.2717 13.8024 13.8048 13.8394 13.8490 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 0.5919 0.2776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2294 0.1216 ( 5031 PWs) bands (ev): -60.1919 -60.1919 -60.1890 -60.1890 -32.2585 -32.2579 -32.2481 -32.2476 -31.2957 -31.2952 -31.2894 -31.2890 -31.2661 -31.2657 -31.2530 -31.2527 -9.5650 -9.5642 -8.8835 -8.8802 -7.8096 -7.8045 -7.3778 -7.3727 2.5370 2.5384 3.2666 3.2687 4.2529 4.2542 5.3375 5.3403 5.8914 5.8926 6.0384 6.0406 6.5633 6.5671 6.8052 6.8127 7.1653 7.1723 7.5154 7.5265 7.8734 7.8764 8.1235 8.1281 11.1989 11.2052 11.3843 11.3990 11.5465 11.5650 11.9213 11.9487 12.0439 12.0666 12.2882 12.2989 13.7466 13.7507 13.9289 13.9366 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2294 0.2432 ( 5034 PWs) bands (ev): -60.1920 -60.1920 -60.1893 -60.1893 -32.2554 -32.2549 -32.2515 -32.2511 -31.2957 -31.2952 -31.2930 -31.2926 -31.2605 -31.2602 -31.2554 -31.2551 -9.3257 -9.3247 -9.0527 -9.0509 -7.7347 -7.7330 -7.5598 -7.5571 2.9342 2.9353 3.2086 3.2098 4.2183 4.2197 4.7043 4.7065 5.9360 5.9373 6.0583 6.0606 6.7263 6.7339 7.0455 7.0560 7.3605 7.3618 7.5325 7.5394 7.6904 7.6936 7.9147 7.9243 11.1414 11.1459 11.2793 11.2887 11.5841 11.5972 11.7914 11.8016 12.2289 12.2347 12.3125 12.3161 13.9203 13.9236 14.0977 14.1073 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 0.6295 0.4441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3440 0.0000 ( 5012 PWs) bands (ev): -60.1897 -60.1897 -60.1882 -60.1882 -32.2548 -32.2538 -32.2514 -32.2510 -31.2921 -31.2913 -31.2897 -31.2887 -31.2644 -31.2635 -31.2580 -31.2576 -9.4911 -9.4911 -8.8777 -8.8767 -7.9742 -7.9701 -7.3183 -7.3132 2.5496 2.5509 3.0511 3.0541 4.7712 4.7749 5.2565 5.2593 5.8427 5.8458 6.0175 6.0212 6.5251 6.5327 6.7959 6.8050 7.2780 7.2831 7.3257 7.3351 7.6726 7.6792 8.2016 8.2066 11.3238 11.3352 11.4496 11.4643 11.8024 11.8255 11.9466 11.9495 12.0988 12.1258 12.2195 12.2248 13.7333 13.7367 13.7546 13.7603 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 0.4302 0.1214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3440 0.1216 ( 5032 PWs) bands (ev): -60.1906 -60.1906 -60.1903 -60.1903 -32.2548 -32.2540 -32.2521 -32.2516 -31.2938 -31.2930 -31.2921 -31.2914 -31.2621 -31.2614 -31.2573 -31.2568 -9.4135 -9.4131 -8.8903 -8.8891 -7.9688 -7.9660 -7.4111 -7.4067 2.7204 2.7213 3.1205 3.1231 4.5193 4.5218 4.8640 4.8664 5.9457 5.9494 6.0321 6.0373 6.7724 6.7732 6.9152 6.9224 7.3398 7.3466 7.4929 7.5026 7.6849 7.6937 7.9668 7.9730 11.2330 11.2385 11.3906 11.3985 11.6972 11.7133 11.8756 11.8768 12.1222 12.1376 12.2703 12.2729 13.8517 13.8583 13.8848 13.8896 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 0.9994 0.9981 0.0035 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3440 0.2432 ( 5024 PWs) bands (ev): -60.1901 -60.1901 -60.1896 -60.1896 -32.2541 -32.2534 -32.2531 -32.2526 -31.2957 -31.2951 -31.2948 -31.2944 -31.2579 -31.2574 -31.2563 -31.2558 -9.2151 -9.2140 -8.9986 -8.9971 -7.8669 -7.8669 -7.6380 -7.6354 3.1147 3.1149 3.2600 3.2611 4.1544 4.1544 4.2918 4.2936 5.9784 5.9803 6.0821 6.0844 6.8940 6.8976 7.2589 7.2653 7.4966 7.5097 7.5596 7.5639 7.7354 7.7406 7.7600 7.7635 11.1066 11.1074 11.2044 11.2053 11.5844 11.5877 11.6595 11.6600 12.2888 12.2943 12.3459 12.3468 14.0529 14.0581 14.1216 14.1316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 5030 PWs) bands (ev): -60.1886 -60.1886 -60.1832 -60.1832 -32.2755 -32.2750 -32.2570 -32.2565 -31.3249 -31.3244 -31.3110 -31.3107 -31.2722 -31.2721 -31.2434 -31.2434 -9.7046 -9.7034 -8.8230 -8.8171 -7.3217 -7.3191 -7.2979 -7.2934 2.1997 2.2009 4.0177 4.0191 4.6054 4.6096 5.1812 5.1813 5.4228 5.4244 5.6838 5.6870 5.9012 5.9051 6.5340 6.5478 7.0031 7.0179 7.1758 7.1804 7.9178 7.9203 8.0222 8.0283 11.2563 11.2571 11.3651 11.3689 11.7448 11.7478 11.9674 11.9842 12.0152 12.0214 12.0712 12.0881 13.7050 13.7162 14.0857 14.0942 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 0.9811 0.9766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1216 ( 5058 PWs) bands (ev): -60.1904 -60.1904 -60.1859 -60.1859 -32.2742 -32.2737 -32.2591 -32.2586 -31.3243 -31.3238 -31.3130 -31.3127 -31.2697 -31.2697 -31.2464 -31.2463 -9.6057 -9.6049 -8.8775 -8.8724 -7.3500 -7.3436 -7.3396 -7.3391 2.3785 2.3796 3.8572 3.8580 4.6042 4.6062 5.2874 5.2900 5.3339 5.3378 5.7875 5.7892 5.8263 5.8291 6.3591 6.3653 7.0828 7.0846 7.1987 7.2038 7.7821 7.7834 8.0849 8.0853 11.2134 11.2171 11.5336 11.5537 11.6886 11.7142 11.8043 11.8077 12.0620 12.0714 12.2937 12.2969 13.7035 13.7109 13.9411 13.9479 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 0.9997 0.9980 0.3966 0.3385 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2432 ( 5045 PWs) bands (ev): -60.1887 -60.1887 -60.1859 -60.1859 -32.2699 -32.2695 -32.2634 -32.2630 -31.3211 -31.3207 -31.3166 -31.3163 -31.2622 -31.2622 -31.2532 -31.2532 -9.3517 -9.3511 -9.0641 -9.0612 -7.4048 -7.4013 -7.3911 -7.3899 2.8342 2.8352 3.3968 3.3974 4.7369 4.7381 5.0668 5.0713 5.5444 5.5481 5.7084 5.7092 6.0158 6.0185 6.0757 6.0797 7.1252 7.1262 7.1682 7.1728 7.7812 7.7847 7.9584 7.9640 11.2427 11.2504 11.4006 11.4138 11.8871 11.9054 11.9840 11.9910 12.1493 12.1554 12.3343 12.3350 13.6052 13.6077 13.6354 13.6404 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 0.0015 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1147-0.0000 ( 5031 PWs) bands (ev): -60.1882 -60.1882 -60.1838 -60.1838 -32.2746 -32.2740 -32.2582 -32.2577 -31.3243 -31.3238 -31.3121 -31.3117 -31.2703 -31.2702 -31.2453 -31.2452 -9.6375 -9.6363 -8.8309 -8.8254 -7.4603 -7.4521 -7.2543 -7.2451 2.2934 2.2945 3.7436 3.7455 4.5959 4.5997 5.3359 5.3371 5.4588 5.4638 5.8294 5.8335 6.0440 6.0513 6.3225 6.3292 6.8863 6.8943 7.2227 7.2321 7.9213 7.9374 8.1148 8.1280 11.3201 11.3355 11.4636 11.4708 11.6714 11.6797 11.8220 11.8334 11.9836 12.0174 12.1506 12.1838 13.7506 13.7654 13.8455 13.8577 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 0.9999 0.9998 0.1520 0.0719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1147 0.1216 ( 5033 PWs) bands (ev): -60.1876 -60.1876 -60.1849 -60.1849 -32.2733 -32.2727 -32.2598 -32.2592 -31.3237 -31.3231 -31.3135 -31.3130 -31.2679 -31.2677 -31.2476 -31.2474 -9.5435 -9.5427 -8.8756 -8.8708 -7.4783 -7.4718 -7.3067 -7.2991 2.4548 2.4560 3.6137 3.6156 4.5702 4.5730 5.2769 5.2803 5.5132 5.5223 5.8666 5.8686 5.9737 5.9787 6.3041 6.3130 6.9335 6.9393 7.2650 7.2756 7.8229 7.8379 8.1042 8.1146 11.2586 11.2680 11.5009 11.5202 11.6555 11.6864 11.8971 11.9123 12.0771 12.0925 12.2109 12.2254 13.5973 13.6045 13.9660 13.9828 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 0.9997 0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1147 0.2432 ( 5043 PWs) bands (ev): -60.1881 -60.1881 -60.1861 -60.1861 -32.2696 -32.2691 -32.2638 -32.2634 -31.3212 -31.3207 -31.3173 -31.3167 -31.2615 -31.2614 -31.2536 -31.2535 -9.3043 -9.3035 -9.0393 -9.0365 -7.4812 -7.4785 -7.4113 -7.4076 2.8470 2.8484 3.2839 3.2856 4.6324 4.6366 4.9450 4.9503 5.6169 5.6223 5.8264 5.8319 6.1080 6.1129 6.3085 6.3168 7.0832 7.0888 7.2439 7.2484 7.7494 7.7562 7.9184 7.9268 11.3016 11.3102 11.4308 11.4451 11.7413 11.7595 11.9573 11.9691 12.2054 12.2173 12.2770 12.2846 13.5531 13.5600 13.8194 13.8271 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 0.9854 0.9465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2294-0.0000 ( 5031 PWs) bands (ev): -60.1865 -60.1865 -60.1857 -60.1857 -32.2721 -32.2714 -32.2612 -32.2605 -31.3225 -31.3219 -31.3148 -31.3144 -31.2654 -31.2651 -31.2502 -31.2500 -9.4743 -9.4731 -8.8678 -8.8637 -7.6514 -7.6438 -7.2491 -7.2399 2.5212 2.5218 3.3308 3.3327 4.6001 4.6050 5.3274 5.3298 5.5336 5.5359 5.8476 5.8525 6.3531 6.3567 6.4891 6.4955 6.8438 6.8569 7.0423 7.0515 7.8824 7.9019 8.1911 8.2028 11.4093 11.4373 11.4892 11.5238 11.6746 11.6996 11.7783 11.7992 12.0013 12.0279 12.1802 12.2065 13.4538 13.4563 13.6985 13.7017 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 0.9999 0.9993 0.8157 0.4885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2294 0.1216 ( 5037 PWs) bands (ev): -60.1875 -60.1875 -60.1857 -60.1857 -32.2712 -32.2704 -32.2624 -32.2618 -31.3223 -31.3215 -31.3162 -31.3155 -31.2637 -31.2634 -31.2516 -31.2514 -9.3943 -9.3933 -8.8869 -8.8832 -7.6581 -7.6522 -7.3193 -7.3114 2.6390 2.6401 3.2705 3.2725 4.4797 4.4827 5.0497 5.0530 5.7894 5.7935 5.8609 5.8682 6.2684 6.2753 6.6536 6.6653 6.8510 6.8564 7.2160 7.2341 7.7952 7.8135 8.0722 8.0835 11.3734 11.3912 11.4555 11.4710 11.6447 11.6678 11.8940 11.9212 12.0586 12.0801 12.1803 12.2017 13.4553 13.4603 13.8535 13.8599 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 0.9999 0.0009 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2294 0.2432 ( 5045 PWs) bands (ev): -60.1884 -60.1884 -60.1859 -60.1859 -32.2688 -32.2681 -32.2652 -32.2646 -31.3211 -31.3202 -31.3188 -31.3180 -31.2597 -31.2595 -31.2551 -31.2550 -9.1956 -9.1944 -8.9906 -8.9881 -7.6172 -7.6155 -7.4792 -7.4750 2.9004 2.9022 3.1274 3.1295 4.3924 4.3951 4.6184 4.6222 5.8781 5.8814 6.0398 6.0446 6.4118 6.4202 6.6882 6.6995 7.0665 7.0776 7.2902 7.3016 7.6826 7.6895 7.8345 7.8393 11.4177 11.4317 11.4450 11.4652 11.6368 11.6594 11.7607 11.7712 12.1894 12.1962 12.2320 12.2411 13.6758 13.6812 14.0005 14.0110 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 0.9418 0.8823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3440 0.0000 ( 5044 PWs) bands (ev): -60.1880 -60.1880 -60.1863 -60.1863 -32.2701 -32.2690 -32.2638 -32.2633 -31.3206 -31.3196 -31.3177 -31.3175 -31.2604 -31.2596 -31.2557 -31.2554 -9.3641 -9.3638 -8.9095 -8.9077 -7.7442 -7.7367 -7.2529 -7.2438 2.6974 2.6975 3.1036 3.1054 4.6611 4.6696 5.0678 5.0759 5.6498 5.6532 5.9915 6.0026 6.3371 6.3455 6.5903 6.6036 6.8203 6.8322 7.2216 7.2219 7.7328 7.7458 8.1629 8.1638 11.4051 11.4147 11.4344 11.4464 11.8089 11.8138 11.9157 11.9201 12.0419 12.0435 12.0866 12.1187 13.4394 13.4398 13.4528 13.4541 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 0.3187 0.2460 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3440 0.1216 ( 5038 PWs) bands (ev): -60.1868 -60.1868 -60.1864 -60.1864 -32.2694 -32.2685 -32.2646 -32.2637 -31.3206 -31.3197 -31.3184 -31.3176 -31.2596 -31.2590 -31.2559 -31.2556 -9.2959 -9.2956 -8.9096 -8.9077 -7.7475 -7.7418 -7.3314 -7.3235 2.7760 2.7762 3.0961 3.0977 4.5303 4.5369 4.7718 4.7788 5.8547 5.8626 5.8852 5.8892 6.5705 6.5740 6.7384 6.7492 6.9775 6.9929 7.1618 7.1633 7.7037 7.7137 8.0122 8.0138 11.4074 11.4145 11.4712 11.4859 11.7180 11.7193 11.7894 11.7923 12.1169 12.1196 12.1413 12.1617 13.5773 13.5791 13.6054 13.6086 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 0.9973 0.9971 0.6627 0.6127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3440 0.2432 ( 5046 PWs) bands (ev): -60.1873 -60.1873 -60.1871 -60.1871 -32.2681 -32.2673 -32.2663 -32.2654 -31.3208 -31.3200 -31.3197 -31.3188 -31.2581 -31.2576 -31.2567 -31.2565 -9.1298 -9.1284 -8.9694 -8.9674 -7.6884 -7.6876 -7.5177 -7.5134 2.9491 2.9496 3.0662 3.0670 4.3232 4.3249 4.3956 4.3994 5.9847 5.9882 6.1445 6.1481 6.5851 6.5932 6.8560 6.8681 7.1990 7.2111 7.2498 7.2579 7.6732 7.6770 7.7192 7.7193 11.4308 11.4388 11.5048 11.5422 11.5991 11.6201 11.6332 11.6379 12.1781 12.1783 12.1935 12.2022 13.8764 13.8765 13.9178 13.9230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 5050 PWs) bands (ev): -60.1848 -60.1848 -60.1819 -60.1819 -32.2863 -32.2859 -32.2766 -32.2763 -31.3511 -31.3506 -31.3429 -31.3426 -31.2602 -31.2602 -31.2441 -31.2441 -9.3476 -9.3449 -8.8667 -8.8604 -7.3303 -7.3271 -7.3028 -7.2969 2.7596 2.7613 3.8031 3.8034 4.8273 4.8315 5.1625 5.1697 5.2934 5.2960 5.4038 5.4064 5.5953 5.6013 6.1769 6.1859 6.4225 6.4269 7.2431 7.2451 7.4841 7.4887 7.8500 7.8563 11.2962 11.2978 11.6167 11.6236 11.9597 11.9696 12.0591 12.0761 12.1879 12.1940 12.2439 12.2666 13.8308 13.8493 14.0958 14.1038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1216 ( 5054 PWs) bands (ev): -60.1858 -60.1858 -60.1816 -60.1816 -32.2856 -32.2852 -32.2776 -32.2773 -31.3507 -31.3503 -31.3440 -31.3438 -31.2583 -31.2583 -31.2455 -31.2455 -9.2751 -9.2730 -8.8757 -8.8702 -7.3605 -7.3574 -7.3493 -7.3448 2.8859 2.8875 3.7225 3.7226 4.5188 4.5214 5.0378 5.0397 5.1361 5.1397 5.4550 5.4581 5.9877 5.9899 6.1940 6.1945 6.7521 6.7539 7.1109 7.1123 7.4921 7.4972 7.8567 7.8611 11.1867 11.1907 11.4825 11.4831 11.9083 11.9090 12.0881 12.0989 12.2371 12.2544 12.3432 12.3434 13.7105 13.7141 13.7541 13.7585 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.2432 ( 5051 PWs) bands (ev): -60.1842 -60.1842 -60.1824 -60.1824 -32.2843 -32.2841 -32.2790 -32.2788 -31.3500 -31.3497 -31.3456 -31.3455 -31.2540 -31.2540 -31.2490 -31.2490 -9.1016 -9.1014 -8.9422 -8.9393 -7.4213 -7.4179 -7.4146 -7.4142 3.1873 3.1885 3.4982 3.4983 4.3141 4.3149 4.5316 4.5334 5.3503 5.3519 5.5030 5.5042 6.1831 6.1847 6.3568 6.3584 6.9496 6.9526 7.0061 7.0085 7.6474 7.6532 7.8435 7.8453 11.0468 11.0525 11.1745 11.1793 12.0297 12.0352 12.1321 12.1352 12.2608 12.2674 12.3772 12.3782 13.5185 13.5247 13.5411 13.5444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1147-0.0000 ( 5053 PWs) bands (ev): -60.1855 -60.1855 -60.1818 -60.1818 -32.2861 -32.2857 -32.2770 -32.2766 -31.3511 -31.3506 -31.3434 -31.3431 -31.2590 -31.2589 -31.2452 -31.2452 -9.3200 -9.3175 -8.8868 -8.8813 -7.3891 -7.3830 -7.2570 -7.2488 2.7443 2.7460 3.6050 3.6062 4.8081 4.8140 5.1635 5.1653 5.2285 5.2331 5.5171 5.5191 5.7016 5.7139 6.3172 6.3207 6.4500 6.4576 7.2583 7.2646 7.5445 7.5507 7.8857 7.8928 11.3285 11.3380 11.6185 11.6265 11.9039 11.9169 11.9418 11.9698 12.0238 12.0506 12.2736 12.2885 13.6663 13.6706 13.8217 13.8266 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 0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1147 0.1216 ( 5060 PWs) bands (ev): -60.1852 -60.1852 -60.1830 -60.1830 -32.2857 -32.2852 -32.2778 -32.2774 -31.3509 -31.3503 -31.3442 -31.3439 -31.2579 -31.2577 -31.2465 -31.2464 -9.2510 -9.2491 -8.8906 -8.8858 -7.4159 -7.4112 -7.3062 -7.2994 2.8296 2.8317 3.4919 3.4947 4.6770 4.6812 4.9921 4.9946 5.1477 5.1519 5.5523 5.5534 6.0048 6.0122 6.3196 6.3283 6.6641 6.6677 7.1547 7.1592 7.6016 7.6056 7.8927 7.8987 11.2205 11.2272 11.4876 11.4882 11.9037 11.9144 12.0117 12.0256 12.1817 12.1883 12.2445 12.2618 13.5012 13.5070 14.0283 14.0503 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 0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1147 0.2432 ( 5055 PWs) bands (ev): -60.1841 -60.1841 -60.1831 -60.1831 -32.2842 -32.2839 -32.2793 -32.2791 -31.3498 -31.3495 -31.3459 -31.3456 -31.2541 -31.2540 -31.2496 -31.2495 -9.0881 -9.0877 -8.9438 -8.9411 -7.4459 -7.4443 -7.4012 -7.3980 3.0318 3.0347 3.2652 3.2687 4.5066 4.5104 4.6295 4.6328 5.3637 5.3704 5.6896 5.6944 6.0680 6.0715 6.3620 6.3699 6.8991 6.9029 7.0469 7.0513 7.7691 7.7718 7.8760 7.8807 11.1189 11.1258 11.2368 11.2427 11.9727 11.9786 12.0661 12.0744 12.2664 12.2738 12.3105 12.3147 13.4777 13.4835 13.7232 13.7302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2294-0.0000 ( 5032 PWs) bands (ev): -60.1827 -60.1827 -60.1812 -60.1812 -32.2857 -32.2852 -32.2773 -32.2768 -31.3508 -31.3503 -31.3439 -31.3435 -31.2559 -31.2557 -31.2475 -31.2474 -9.2540 -9.2521 -8.9372 -8.9336 -7.4479 -7.4391 -7.2221 -7.2116 2.7506 2.7524 3.2467 3.2477 4.7708 4.7813 5.0691 5.0794 5.4035 5.4111 5.5001 5.5020 6.0511 6.0640 6.2008 6.2043 6.8415 6.8519 6.8947 6.9020 7.8291 7.8436 8.1388 8.1500 11.3584 11.3840 11.4821 11.5129 11.6365 11.6608 11.7749 11.8050 12.0554 12.0652 12.2526 12.2643 13.4214 13.4248 13.6649 13.6678 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 0.8509 0.3847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2294 0.1216 ( 5033 PWs) bands (ev): -60.1829 -60.1829 -60.1810 -60.1810 -32.2850 -32.2844 -32.2782 -32.2776 -31.3503 -31.3496 -31.3447 -31.3440 -31.2553 -31.2551 -31.2485 -31.2484 -9.1940 -9.1927 -8.9287 -8.9255 -7.4678 -7.4608 -7.2777 -7.2688 2.7729 2.7751 3.1515 3.1539 4.6671 4.6732 4.8655 4.8724 5.4041 5.4098 5.6982 5.7008 6.0811 6.0885 6.5230 6.5336 6.7303 6.7432 6.9749 6.9876 7.7706 7.7829 8.0963 8.1041 11.3041 11.3144 11.4732 11.4763 11.7525 11.7615 11.8563 11.8673 12.0898 12.0988 12.2321 12.2433 13.4348 13.4391 13.8420 13.8490 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 0.9673 0.9385 0.0142 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2294 0.2432 ( 5047 PWs) bands (ev): -60.1833 -60.1833 -60.1828 -60.1828 -32.2835 -32.2830 -32.2801 -32.2796 -31.3491 -31.3484 -31.3463 -31.3456 -31.2537 -31.2536 -31.2510 -31.2508 -9.0577 -9.0571 -8.9500 -8.9479 -7.4737 -7.4717 -7.3961 -7.3919 2.8465 2.8495 2.9801 2.9833 4.4919 4.4956 4.5607 4.5651 5.7270 5.7323 6.0240 6.0279 6.1169 6.1231 6.3690 6.3800 6.8695 6.8770 7.0904 7.0987 7.7771 7.7838 7.9477 7.9521 11.3132 11.3225 11.4085 11.4163 11.8479 11.8504 11.9065 11.9102 12.1589 12.1650 12.2395 12.2473 13.6096 13.6158 14.0000 14.0089 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 0.0258 0.0217 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3440-0.0000 ( 5004 PWs) bands (ev): -60.1800 -60.1800 -60.1796 -60.1796 -32.2853 -32.2846 -32.2773 -32.2768 -31.3504 -31.3497 -31.3439 -31.3436 -31.2528 -31.2525 -31.2498 -31.2497 -9.2102 -9.2093 -8.9723 -8.9702 -7.4711 -7.4610 -7.2107 -7.1994 2.8117 2.8149 3.0304 3.0330 4.7503 4.7631 4.9949 5.0097 5.5380 5.5394 5.6548 5.6700 6.1065 6.1201 6.1205 6.1230 6.6910 6.7102 6.9368 6.9548 8.1055 8.1197 8.2360 8.2458 11.2757 11.3001 11.3160 11.3233 11.6472 11.6510 11.7530 11.7590 12.1395 12.1486 12.1801 12.1897 13.4697 13.4763 13.4780 13.4805 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 0.9660 0.9483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3440 0.1216 ( 5026 PWs) bands (ev): -60.1815 -60.1815 -60.1813 -60.1813 -32.2848 -32.2841 -32.2784 -32.2778 -31.3501 -31.3493 -31.3449 -31.3442 -31.2531 -31.2528 -31.2507 -31.2505 -9.1569 -9.1565 -8.9557 -8.9538 -7.4884 -7.4804 -7.2687 -7.2592 2.7983 2.8008 2.9696 2.9714 4.6328 4.6433 4.7424 4.7540 5.6474 5.6557 5.7497 5.7508 6.2100 6.2229 6.4243 6.4297 6.8095 6.8293 6.8668 6.8815 7.9841 7.9982 8.1289 8.1372 11.3775 11.3795 11.3823 11.4002 11.6699 11.6724 11.7385 11.7428 12.1574 12.1632 12.1848 12.1961 13.5631 13.5667 13.5893 13.5896 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 0.9999 0.9999 0.9881 0.9837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3440 0.2432 ( 5046 PWs) bands (ev): -60.1833 -60.1833 -60.1827 -60.1827 -32.2832 -32.2824 -32.2807 -32.2800 -31.3488 -31.3477 -31.3468 -31.3458 -31.2530 -31.2528 -31.2521 -31.2519 -9.0394 -9.0386 -8.9560 -8.9545 -7.4855 -7.4832 -7.3957 -7.3912 2.8004 2.8014 2.8630 2.8634 4.4290 4.4325 4.4526 4.4575 5.9304 5.9325 6.0800 6.0842 6.2664 6.2703 6.4766 6.4862 6.9811 6.9822 7.0335 7.0511 7.7706 7.7818 7.8667 7.8695 11.5158 11.5302 11.5603 11.5761 11.6953 11.7070 11.7163 11.7219 12.1492 12.1536 12.1645 12.1736 13.8814 13.8832 13.9186 13.9225 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 0.9995 0.9988 0.9976 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 5072 PWs) bands (ev): -60.1835 -60.1835 -60.1835 -60.1835 -32.2882 -32.2882 -32.2881 -32.2881 -31.3587 -31.3587 -31.3586 -31.3586 -31.2498 -31.2498 -31.2498 -31.2498 -9.0404 -9.0404 -9.0357 -9.0357 -7.3199 -7.3199 -7.3151 -7.3151 3.3446 3.3446 3.3457 3.3457 4.8446 4.8446 4.8459 4.8459 5.4646 5.4646 5.4753 5.4753 5.6974 5.6974 5.7003 5.7003 6.6621 6.6621 6.6667 6.6667 7.6970 7.6970 7.7020 7.7020 11.4725 11.4725 11.4754 11.4754 12.1735 12.1735 12.1866 12.1866 12.2206 12.2206 12.2371 12.2371 13.9145 13.9145 13.9249 13.9249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1216 ( 5044 PWs) bands (ev): -60.1812 -60.1812 -60.1812 -60.1812 -32.2895 -32.2895 -32.2865 -32.2864 -31.3600 -31.3600 -31.3574 -31.3573 -31.2496 -31.2495 -31.2487 -31.2487 -9.0061 -9.0035 -9.0023 -8.9992 -7.3595 -7.3590 -7.3558 -7.3546 3.3640 3.3646 3.3653 3.3655 4.5734 4.5741 4.5764 4.5782 5.2792 5.2856 5.2889 5.2911 6.3204 6.3232 6.3293 6.3405 6.5943 6.5955 6.5976 6.6057 7.6573 7.6627 7.6637 7.6673 11.2824 11.2913 11.3021 11.3051 12.1361 12.1371 12.1588 12.1645 12.2918 12.2953 12.3320 12.3377 13.6854 13.6888 13.6962 13.7001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2432 ( 5034 PWs) bands (ev): -60.1803 -60.1803 -60.1803 -60.1803 -32.2905 -32.2905 -32.2856 -32.2856 -31.3612 -31.3612 -31.3569 -31.3569 -31.2493 -31.2492 -31.2479 -31.2479 -8.9451 -8.9436 -8.9404 -8.9385 -7.4266 -7.4258 -7.4252 -7.4239 3.3894 3.3900 3.3902 3.3906 4.2402 4.2420 4.2448 4.2455 5.4247 5.4283 5.4342 5.4354 6.3465 6.3514 6.3607 6.3652 6.8807 6.8817 6.8825 6.8859 7.6894 7.6962 7.6972 7.6974 10.9967 11.0013 11.0206 11.0226 12.1029 12.1047 12.1298 12.1331 12.3485 12.3505 12.3972 12.3989 13.5310 13.5335 13.5431 13.5433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1147 0.0000 ( 5048 PWs) bands (ev): -60.1817 -60.1817 -60.1817 -60.1817 -32.2901 -32.2901 -32.2858 -32.2858 -31.3605 -31.3605 -31.3567 -31.3567 -31.2499 -31.2499 -31.2487 -31.2487 -9.0488 -9.0488 -9.0447 -9.0447 -7.3083 -7.3083 -7.3011 -7.3011 3.2331 3.2331 3.2376 3.2376 4.7867 4.7867 4.7900 4.7900 5.4565 5.4565 5.4675 5.4675 5.8209 5.8209 5.8253 5.8253 6.8836 6.8836 6.8899 6.8899 7.6367 7.6367 7.6402 7.6402 11.4854 11.4854 11.4965 11.4965 11.9974 11.9974 12.0117 12.0117 12.2034 12.2034 12.2065 12.2065 13.7252 13.7252 13.7329 13.7329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1147 0.1216 ( 5058 PWs) bands (ev): -60.1822 -60.1822 -60.1822 -60.1822 -32.2904 -32.2903 -32.2861 -32.2859 -31.3609 -31.3607 -31.3571 -31.3568 -31.2501 -31.2500 -31.2488 -31.2487 -9.0169 -9.0163 -9.0072 -9.0059 -7.3510 -7.3510 -7.3369 -7.3363 3.1225 3.1227 3.2931 3.2937 4.6064 4.6084 4.7416 4.7449 5.1551 5.1602 5.4426 5.4427 6.2537 6.2604 6.2698 6.2878 6.6241 6.6357 6.9205 6.9221 7.6698 7.6716 7.7056 7.7100 11.2793 11.2864 11.3616 11.3639 12.0348 12.0348 12.0749 12.0751 12.2265 12.2282 12.2509 12.2542 13.5041 13.5045 14.0449 14.0461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1147 0.2432 ( 5052 PWs) bands (ev): -60.1816 -60.1816 -60.1816 -60.1816 -32.2905 -32.2904 -32.2861 -32.2860 -31.3611 -31.3610 -31.3572 -31.3570 -31.2499 -31.2499 -31.2486 -31.2486 -8.9551 -8.9545 -8.9477 -8.9466 -7.4153 -7.4152 -7.4065 -7.4060 3.0950 3.0956 3.1949 3.1960 4.4385 4.4426 4.5014 4.5046 5.3342 5.3413 5.6626 5.6661 6.0844 6.0849 6.3963 6.4069 6.8565 6.8642 6.9157 6.9196 7.8089 7.8152 7.8284 7.8297 11.0640 11.0651 11.1003 11.1042 12.0796 12.0829 12.0986 12.1024 12.2917 12.2933 12.3322 12.3330 13.4927 13.4951 13.7186 13.7227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2294 0.0000 ( 5044 PWs) bands (ev): -60.1811 -60.1811 -60.1811 -60.1811 -32.2918 -32.2918 -32.2843 -32.2843 -31.3621 -31.3621 -31.3556 -31.3556 -31.2500 -31.2500 -31.2479 -31.2479 -9.0653 -9.0653 -9.0626 -9.0626 -7.2845 -7.2845 -7.2742 -7.2742 3.0080 3.0080 3.0131 3.0131 4.8528 4.8528 4.8635 4.8635 5.4867 5.4867 5.4960 5.4960 5.8903 5.8903 5.8957 5.8957 6.9097 6.9097 6.9256 6.9256 7.9502 7.9502 7.9594 7.9594 11.4245 11.4245 11.4558 11.4558 11.6237 11.6237 11.6539 11.6539 12.2003 12.2003 12.2049 12.2049 13.5824 13.5824 13.5902 13.5902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2294 0.1216 ( 5042 PWs) bands (ev): -60.1809 -60.1809 -60.1809 -60.1809 -32.2913 -32.2910 -32.2851 -32.2848 -31.3617 -31.3613 -31.3562 -31.3558 -31.2502 -31.2502 -31.2484 -31.2483 -9.0336 -9.0334 -9.0246 -9.0238 -7.3248 -7.3248 -7.3099 -7.3091 2.9116 2.9119 2.9914 2.9916 4.6783 4.6806 4.7927 4.7930 5.3642 5.3679 5.5611 5.5626 6.0435 6.0504 6.3910 6.4090 6.8030 6.8148 6.8860 6.8900 7.7772 7.7803 8.0882 8.0902 11.3132 11.3187 11.4215 11.4291 11.7032 11.7101 11.8291 11.8339 12.2083 12.2086 12.2218 12.2222 13.4962 13.4984 13.8587 13.8632 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 0.9991 0.9985 0.0958 0.0693 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2294 0.2432 ( 5044 PWs) bands (ev): -60.1810 -60.1810 -60.1809 -60.1809 -32.2899 -32.2896 -32.2866 -32.2862 -31.3603 -31.3598 -31.3573 -31.3568 -31.2503 -31.2503 -31.2494 -31.2493 -8.9721 -8.9719 -8.9655 -8.9648 -7.3865 -7.3863 -7.3777 -7.3769 2.8399 2.8404 2.8866 2.8872 4.4819 4.4841 4.5162 4.5177 5.6889 5.6954 5.8996 5.9014 6.2064 6.2130 6.2337 6.2439 6.8612 6.8678 6.9530 6.9535 7.8138 7.8181 8.0151 8.0179 11.2648 11.2682 11.3377 11.3424 11.8788 11.8839 11.9720 11.9759 12.2339 12.2340 12.2449 12.2450 13.6235 13.6283 14.0401 14.0429 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 0.0027 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3440 0.0000 ( 5036 PWs) bands (ev): -60.1803 -60.1803 -60.1803 -60.1803 -32.2923 -32.2923 -32.2837 -32.2837 -31.3627 -31.3627 -31.3551 -31.3551 -31.2500 -31.2500 -31.2476 -31.2476 -9.0732 -9.0732 -9.0714 -9.0714 -7.2725 -7.2725 -7.2610 -7.2610 2.9000 2.9000 2.9047 2.9047 4.9327 4.9327 4.9491 4.9491 5.5251 5.5251 5.5334 5.5334 5.8989 5.8989 5.9056 5.9056 6.7454 6.7454 6.7692 6.7692 8.2909 8.2909 8.3043 8.3043 11.2188 11.2188 11.2385 11.2385 11.5971 11.5971 11.6025 11.6025 12.2003 12.2003 12.2062 12.2062 13.5358 13.5358 13.5450 13.5450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3440 0.1216 ( 5036 PWs) bands (ev): -60.1804 -60.1804 -60.1804 -60.1804 -32.2917 -32.2913 -32.2847 -32.2844 -31.3620 -31.3616 -31.3559 -31.3554 -31.2501 -31.2501 -31.2483 -31.2481 -9.0385 -9.0376 -9.0374 -9.0358 -7.3089 -7.3084 -7.2999 -7.2986 2.8445 2.8456 2.8481 2.8490 4.6864 4.6891 4.7003 4.7012 5.6954 5.7003 5.7007 5.7031 6.0904 6.1066 6.1074 6.1130 6.7887 6.7944 6.8095 6.8159 8.1492 8.1522 8.1629 8.1646 11.3331 11.3373 11.3429 11.3466 11.6533 11.6561 11.6563 11.6591 12.2085 12.2093 12.2118 12.2123 13.6146 13.6188 13.6194 13.6222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3440 0.2432 ( 5056 PWs) bands (ev): -60.1819 -60.1819 -60.1819 -60.1819 -32.2898 -32.2893 -32.2872 -32.2866 -31.3601 -31.3594 -31.3578 -31.3569 -31.2507 -31.2507 -31.2500 -31.2499 -8.9786 -8.9784 -8.9763 -8.9757 -7.3701 -7.3688 -7.3667 -7.3648 2.7643 2.7655 2.7657 2.7668 4.4154 4.4177 4.4208 4.4218 5.9742 5.9742 5.9758 5.9828 6.2795 6.2906 6.2930 6.2982 6.9237 6.9242 6.9292 6.9404 7.8809 7.8875 7.8898 7.8946 11.5361 11.5438 11.5460 11.5476 11.6816 11.6818 11.6901 11.6974 12.2228 12.2229 12.2230 12.2236 13.9372 13.9379 13.9414 13.9438 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 0.9998 0.9998 0.9997 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.7986 ev ! total energy = -474.71044229 Ry Harris-Foulkes estimate = -474.71044229 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -189.76913884 Ry hartree contribution = 122.44589743 Ry xc contribution = -70.74073016 Ry ewald contribution = -336.64610379 Ry smearing contrib. (-TS) = -0.00036694 Ry convergence has been achieved in 16 iterations Writing output data file CrHO2.save init_run : 6.68s CPU 3.49s WALL ( 1 calls) electrons : 345.68s CPU 182.74s WALL ( 1 calls) Called by init_run: wfcinit : 6.12s CPU 3.18s WALL ( 1 calls) potinit : 0.22s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 312.20s CPU 164.60s WALL ( 16 calls) sum_band : 31.63s CPU 17.16s WALL ( 16 calls) v_of_rho : 0.21s CPU 0.11s WALL ( 17 calls) v_h : 0.01s CPU 0.00s WALL ( 17 calls) v_xc : 0.20s CPU 0.11s WALL ( 17 calls) newd : 1.58s CPU 0.82s WALL ( 17 calls) mix_rho : 0.13s CPU 0.07s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.75s CPU 0.41s WALL ( 1980 calls) cegterg : 304.14s CPU 160.51s WALL ( 960 calls) Called by sum_band: sum_band:bec : 1.44s CPU 0.80s WALL ( 960 calls) addusdens : 0.08s CPU 0.05s WALL ( 16 calls) Called by *egterg: h_psi : 156.58s CPU 84.44s WALL ( 4592 calls) s_psi : 8.10s CPU 4.13s WALL ( 4592 calls) g_psi : 0.42s CPU 0.19s WALL ( 3572 calls) cdiaghg : 106.55s CPU 54.98s WALL ( 4532 calls) cegterg:over : 13.56s CPU 6.89s WALL ( 3572 calls) cegterg:upda : 10.41s CPU 5.36s WALL ( 3572 calls) cegterg:last : 4.10s CPU 2.20s WALL ( 1036 calls) cdiaghg:chol : 5.88s CPU 3.00s WALL ( 4532 calls) cdiaghg:inve : 3.46s CPU 1.84s WALL ( 4532 calls) cdiaghg:para : 6.07s CPU 3.22s WALL ( 9064 calls) Called by h_psi: h_psi:vloc : 129.91s CPU 70.63s WALL ( 4592 calls) h_psi:vnl : 26.00s CPU 13.48s WALL ( 4592 calls) add_vuspsi : 14.60s CPU 7.44s WALL ( 4592 calls) General routines calbec : 15.20s CPU 8.06s WALL ( 5552 calls) fft : 0.27s CPU 0.14s WALL ( 511 calls) ffts : 0.08s CPU 0.03s WALL ( 132 calls) fftw : 145.17s CPU 78.91s WALL ( 791968 calls) interpolate : 0.13s CPU 0.06s WALL ( 132 calls) Parallel routines fft_scatter : 86.90s CPU 46.78s WALL ( 792611 calls) PWSCF : 5m57.45s CPU 3m13.92s WALL This run was terminated on: 15:44:21 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=