Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:43:29 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 29 20 6 1011 556 92 Max 30 21 7 1020 575 98 Sum 1079 733 227 36605 20425 3405 bravais-lattice index = 14 lattice parameter (alat) = 5.4273 a.u. unit-cell volume = 370.0258 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 325.0000 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)= 5.427293 celldm(2)= 1.419220 celldm(3)= 1.630919 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 1.419220 0.000000 ) a(3) = ( 0.000000 0.000000 1.630919 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.704612 -0.000000 ) b(3) = ( 0.000000 0.000000 0.613151 ) PseudoPot. # 1 for Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Os 16.00 190.23000 Os( 1.00) B 3.00 10.81100 B( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8154596 ) isym = 3 180 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 ) ( 0.8154596 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8154596 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8154596 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 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 0.1226302), wk = 0.0083333 k( 3) = ( 0.0000000 0.0000000 0.2452605), wk = 0.0083333 k( 4) = ( 0.0000000 0.1174354 -0.0000000), wk = 0.0083333 k( 5) = ( 0.0000000 0.1174354 0.1226302), wk = 0.0166667 k( 6) = ( 0.0000000 0.1174354 0.2452605), wk = 0.0166667 k( 7) = ( 0.0000000 0.2348708 -0.0000000), wk = 0.0083333 k( 8) = ( 0.0000000 0.2348708 0.1226302), wk = 0.0166667 k( 9) = ( 0.0000000 0.2348708 0.2452605), wk = 0.0166667 k( 10) = ( 0.0000000 -0.3523062 0.0000000), wk = 0.0041667 k( 11) = ( 0.0000000 -0.3523062 0.1226302), wk = 0.0083333 k( 12) = ( 0.0000000 -0.3523062 0.2452605), wk = 0.0083333 k( 13) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0083333 k( 14) = ( 0.1250000 -0.0000000 0.1226302), wk = 0.0166667 k( 15) = ( 0.1250000 -0.0000000 0.2452605), wk = 0.0166667 k( 16) = ( 0.1250000 0.1174354 -0.0000000), wk = 0.0166667 k( 17) = ( 0.1250000 0.1174354 0.1226302), wk = 0.0333333 k( 18) = ( 0.1250000 0.1174354 0.2452605), wk = 0.0333333 k( 19) = ( 0.1250000 0.2348708 -0.0000000), wk = 0.0166667 k( 20) = ( 0.1250000 0.2348708 0.1226302), wk = 0.0333333 k( 21) = ( 0.1250000 0.2348708 0.2452605), wk = 0.0333333 k( 22) = ( 0.1250000 -0.3523062 0.0000000), wk = 0.0083333 k( 23) = ( 0.1250000 -0.3523062 0.1226302), wk = 0.0166667 k( 24) = ( 0.1250000 -0.3523062 0.2452605), wk = 0.0166667 k( 25) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0083333 k( 26) = ( 0.2500000 -0.0000000 0.1226302), wk = 0.0166667 k( 27) = ( 0.2500000 -0.0000000 0.2452605), wk = 0.0166667 k( 28) = ( 0.2500000 0.1174354 -0.0000000), wk = 0.0166667 k( 29) = ( 0.2500000 0.1174354 0.1226302), wk = 0.0333333 k( 30) = ( 0.2500000 0.1174354 0.2452605), wk = 0.0333333 k( 31) = ( 0.2500000 0.2348708 -0.0000000), wk = 0.0166667 k( 32) = ( 0.2500000 0.2348708 0.1226302), wk = 0.0333333 k( 33) = ( 0.2500000 0.2348708 0.2452605), wk = 0.0333333 k( 34) = ( 0.2500000 -0.3523062 0.0000000), wk = 0.0083333 k( 35) = ( 0.2500000 -0.3523062 0.1226302), wk = 0.0166667 k( 36) = ( 0.2500000 -0.3523062 0.2452605), wk = 0.0166667 k( 37) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0083333 k( 38) = ( 0.3750000 -0.0000000 0.1226302), wk = 0.0166667 k( 39) = ( 0.3750000 -0.0000000 0.2452605), wk = 0.0166667 k( 40) = ( 0.3750000 0.1174354 -0.0000000), wk = 0.0166667 k( 41) = ( 0.3750000 0.1174354 0.1226302), wk = 0.0333333 k( 42) = ( 0.3750000 0.1174354 0.2452605), wk = 0.0333333 k( 43) = ( 0.3750000 0.2348708 -0.0000000), wk = 0.0166667 k( 44) = ( 0.3750000 0.2348708 0.1226302), wk = 0.0333333 k( 45) = ( 0.3750000 0.2348708 0.2452605), wk = 0.0333333 k( 46) = ( 0.3750000 -0.3523062 -0.0000000), wk = 0.0083333 k( 47) = ( 0.3750000 -0.3523062 0.1226302), wk = 0.0166667 k( 48) = ( 0.3750000 -0.3523062 0.2452605), wk = 0.0166667 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0041667 k( 50) = ( -0.5000000 0.0000000 0.1226302), wk = 0.0083333 k( 51) = ( -0.5000000 0.0000000 0.2452605), wk = 0.0083333 k( 52) = ( -0.5000000 0.1174354 0.0000000), wk = 0.0083333 k( 53) = ( -0.5000000 0.1174354 0.1226302), wk = 0.0166667 k( 54) = ( -0.5000000 0.1174354 0.2452605), wk = 0.0166667 k( 55) = ( -0.5000000 0.2348708 0.0000000), wk = 0.0083333 k( 56) = ( -0.5000000 0.2348708 0.1226302), wk = 0.0166667 k( 57) = ( -0.5000000 0.2348708 0.2452605), wk = 0.0166667 k( 58) = ( -0.5000000 -0.3523062 0.0000000), wk = 0.0041667 k( 59) = ( -0.5000000 -0.3523062 0.1226302), wk = 0.0083333 k( 60) = ( -0.5000000 -0.3523062 0.2452605), 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: 36605 G-vectors FFT dimensions: ( 32, 45, 54) Smooth grid: 20425 G-vectors FFT dimensions: ( 25, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 160, 52) NL pseudopotentials 0.15 Mb ( 80, 124) Each V/rho on FFT grid 0.04 Mb ( 2880) Each G-vector array 0.01 Mb ( 1020) G-vector shells 0.00 Mb ( 525) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 160, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.20 Mb ( 124, 2, 52) Arrays for rho mixing 0.35 Mb ( 2880, 8) Initial potential from superposition of free atoms starting charge 43.99836, renormalised to 44.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 24.3 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 7.7 secs total energy = -424.48302530 Ry Harris-Foulkes estimate = -425.17681155 Ry estimated scf accuracy < 0.89603684 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-03, avg # of iterations = 3.1 total cpu time spent up to now is 13.5 secs total energy = -424.35035854 Ry Harris-Foulkes estimate = -425.71996276 Ry estimated scf accuracy < 3.68620410 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-03, avg # of iterations = 2.6 total cpu time spent up to now is 18.4 secs total energy = -424.98291512 Ry Harris-Foulkes estimate = -424.98607118 Ry estimated scf accuracy < 0.01194810 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-05, avg # of iterations = 2.9 total cpu time spent up to now is 23.3 secs total energy = -424.98580995 Ry Harris-Foulkes estimate = -424.98583440 Ry estimated scf accuracy < 0.00025300 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-07, avg # of iterations = 3.0 total cpu time spent up to now is 28.4 secs total energy = -424.98587490 Ry Harris-Foulkes estimate = -424.98588236 Ry estimated scf accuracy < 0.00002397 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-08, avg # of iterations = 2.0 total cpu time spent up to now is 32.9 secs total energy = -424.98588122 Ry Harris-Foulkes estimate = -424.98588212 Ry estimated scf accuracy < 0.00000264 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-09, avg # of iterations = 2.0 total cpu time spent up to now is 37.3 secs total energy = -424.98588186 Ry Harris-Foulkes estimate = -424.98588183 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 2.8 total cpu time spent up to now is 42.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2555 PWs) bands (ev): -67.5966 -67.5966 -67.5816 -67.5816 -36.0222 -36.0222 -35.9671 -35.9671 -24.0603 -24.0603 -23.9247 -23.9247 -23.7638 -23.7638 -23.6134 -23.6134 4.2227 4.2227 8.6039 8.6039 9.5674 9.5674 11.3943 11.3943 11.9016 11.9016 13.4432 13.4432 14.0892 14.0892 14.6415 14.6415 15.0837 15.0837 15.3532 15.3532 15.6300 15.6300 16.8524 16.8524 17.6001 17.6001 18.4086 18.4086 19.2735 19.2735 21.5494 21.5494 23.3743 23.3744 23.4887 23.4888 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 0.6304 0.6304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1226 ( 2547 PWs) bands (ev): -67.5951 -67.5951 -67.5830 -67.5830 -36.0170 -36.0170 -35.9724 -35.9724 -24.0479 -24.0479 -23.9397 -23.9397 -23.7477 -23.7477 -23.6276 -23.6276 4.4798 4.4798 7.5949 7.5949 10.4897 10.4897 11.4059 11.4059 11.5639 11.5639 13.9699 13.9699 14.0507 14.0507 14.5631 14.5631 15.0453 15.0453 15.7032 15.7032 15.7640 15.7640 16.2950 16.2950 17.4024 17.4024 17.6763 17.6763 20.2929 20.2929 21.3909 21.3909 22.8993 22.8993 23.0640 23.0640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2453 ( 2549 PWs) bands (ev): -67.5914 -67.5914 -67.5867 -67.5867 -36.0033 -36.0033 -35.9863 -35.9863 -24.0155 -24.0155 -23.9749 -23.9749 -23.7094 -23.7094 -23.6644 -23.6644 5.2122 5.2122 6.3075 6.3075 10.8622 10.8622 11.0551 11.0551 12.4915 12.4915 13.7536 13.7536 14.3357 14.3357 14.8390 14.8390 15.1391 15.1391 15.5181 15.5181 15.7080 15.7080 15.8897 15.8897 16.9964 16.9964 17.2327 17.2327 21.2723 21.2723 21.7806 21.7806 22.1405 22.1405 22.5232 22.5232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1174-0.0000 ( 2556 PWs) bands (ev): -67.5966 -67.5966 -67.5816 -67.5816 -36.0218 -36.0218 -35.9679 -35.9679 -24.0588 -24.0588 -23.9295 -23.9295 -23.7623 -23.7623 -23.6149 -23.6149 4.4823 4.4823 8.8714 8.8714 9.3673 9.3673 10.7369 10.7369 12.0878 12.0878 13.9793 13.9793 14.0613 14.0613 14.3470 14.3470 15.0727 15.0727 15.2688 15.2688 15.3773 15.3773 16.9826 16.9826 17.6298 17.6298 18.1016 18.1016 19.8633 19.8633 20.7811 20.7811 23.2445 23.2445 23.3873 23.3873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1174 0.1226 ( 2557 PWs) bands (ev): -67.5951 -67.5951 -67.5830 -67.5830 -36.0167 -36.0167 -35.9730 -35.9730 -24.0472 -24.0472 -23.9441 -23.9441 -23.7464 -23.7464 -23.6286 -23.6286 4.7282 4.7282 7.7652 7.7652 10.0200 10.0200 11.2560 11.2560 11.8677 11.8677 13.7744 13.7744 14.2887 14.2887 14.4810 14.4810 14.9932 14.9932 15.4491 15.4491 15.5728 15.5728 16.4600 16.4600 17.1685 17.1685 18.0921 18.0921 20.3949 20.3949 20.7729 20.7729 22.6864 22.6864 23.0646 23.0646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1174 0.2453 ( 2551 PWs) bands (ev): -67.5914 -67.5914 -67.5867 -67.5867 -36.0033 -36.0033 -35.9866 -35.9866 -24.0167 -24.0167 -23.9780 -23.9780 -23.7084 -23.7084 -23.6642 -23.6642 5.4300 5.4300 6.4891 6.4891 10.4460 10.4460 11.0116 11.0116 12.7647 12.7647 13.6582 13.6582 14.5128 14.5128 14.8199 14.8199 14.9837 14.9837 15.3580 15.3580 15.4413 15.4413 15.5478 15.5478 17.1332 17.1332 17.6717 17.6717 20.8674 20.8674 21.6290 21.6290 21.7765 21.7765 22.4993 22.4993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2349-0.0000 ( 2556 PWs) bands (ev): -67.5965 -67.5965 -67.5816 -67.5816 -36.0210 -36.0210 -35.9693 -35.9693 -24.0552 -24.0552 -23.9396 -23.9396 -23.7595 -23.7595 -23.6181 -23.6181 5.1679 5.1679 8.8453 8.8453 9.0808 9.0808 10.2635 10.2635 12.2456 12.2456 13.6892 13.6892 14.1993 14.1993 14.6822 14.6822 14.7290 14.7290 15.2340 15.2340 15.6068 15.6068 17.0995 17.0995 17.2766 17.2766 17.6139 17.6139 19.1711 19.1711 21.2924 21.2924 21.4744 21.4744 23.4657 23.4657 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2349 0.1226 ( 2561 PWs) bands (ev): -67.5950 -67.5950 -67.5831 -67.5831 -36.0162 -36.0162 -35.9743 -35.9743 -24.0452 -24.0452 -23.9532 -23.9532 -23.7437 -23.7437 -23.6308 -23.6308 5.3733 5.3733 8.0602 8.0602 9.1251 9.1251 11.2273 11.2273 12.1322 12.1322 13.3909 13.3909 14.3182 14.3182 14.5290 14.5290 14.6603 14.6603 15.3347 15.3347 15.6789 15.6789 16.6389 16.6389 17.0090 17.0090 18.2146 18.2146 19.3035 19.3035 21.3026 21.3026 21.5454 21.5454 23.1451 23.1451 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 0.1585 0.1585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2349 0.2453 ( 2549 PWs) bands (ev): -67.5913 -67.5913 -67.5867 -67.5867 -36.0033 -36.0033 -35.9873 -35.9873 -24.0188 -24.0188 -23.9844 -23.9844 -23.7064 -23.7064 -23.6640 -23.6640 5.9646 5.9646 6.8857 6.8857 9.8068 9.8068 10.8165 10.8165 12.9563 12.9563 13.5521 13.5521 14.0432 14.0432 14.4232 14.4232 14.7481 14.7481 15.1719 15.1719 15.5098 15.5098 15.9529 15.9529 17.4855 17.4855 18.2160 18.2160 19.7828 19.7828 20.6613 20.6613 21.7380 21.7380 22.4284 22.4284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3523 0.0000 ( 2574 PWs) bands (ev): -67.5964 -67.5964 -67.5817 -67.5817 -36.0206 -36.0206 -35.9701 -35.9701 -24.0531 -24.0531 -23.9450 -23.9450 -23.7580 -23.7580 -23.6198 -23.6198 5.7094 5.7094 8.1791 8.1791 8.9240 8.9240 10.9543 10.9543 12.2623 12.2623 12.8735 12.8735 14.1882 14.1882 14.5283 14.5283 14.6116 14.6116 15.9202 15.9202 16.2851 16.2851 16.5788 16.5788 17.4326 17.4326 17.6035 17.6035 18.1304 18.1304 20.2855 20.2855 22.4751 22.4751 23.4781 23.4781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3523 0.1226 ( 2564 PWs) bands (ev): -67.5950 -67.5950 -67.5831 -67.5831 -36.0159 -36.0159 -35.9750 -35.9750 -24.0440 -24.0440 -23.9580 -23.9580 -23.7423 -23.7423 -23.6319 -23.6319 5.8617 5.8617 8.0878 8.0878 8.5744 8.5744 11.8911 11.8911 12.1074 12.1074 12.5654 12.5654 14.2330 14.2330 14.2882 14.2882 14.5155 14.5155 15.8500 15.8500 15.9901 15.9901 16.6040 16.6040 17.1979 17.1979 18.1087 18.1087 18.5396 18.5396 20.5159 20.5159 22.3397 22.3397 22.8393 22.8393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3523 0.2453 ( 2562 PWs) bands (ev): -67.5913 -67.5913 -67.5867 -67.5867 -36.0033 -36.0033 -35.9877 -35.9877 -24.0198 -24.0198 -23.9877 -23.9877 -23.7054 -23.7054 -23.6640 -23.6640 6.3232 6.3232 7.0945 7.0945 9.4383 9.4383 10.7566 10.7566 12.9288 12.9288 13.4072 13.4072 13.6260 13.6260 14.2584 14.2584 14.6068 14.6068 15.0737 15.0737 16.0140 16.0140 16.3855 16.3855 17.6836 17.6836 18.3827 18.3827 19.1253 19.1253 19.9797 19.9797 22.0184 22.0184 22.1415 22.1415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 2547 PWs) bands (ev): -67.5938 -67.5938 -67.5799 -67.5799 -36.0267 -36.0267 -35.9758 -35.9758 -24.0492 -24.0492 -23.9314 -23.9314 -23.7959 -23.7959 -23.6523 -23.6523 4.4800 4.4800 8.7760 8.7760 9.7015 9.7015 11.7031 11.7031 12.2402 12.2402 13.1591 13.1591 13.7223 13.7223 14.4750 14.4750 14.6324 14.6324 14.8615 14.8615 15.4729 15.4729 16.7173 16.7173 17.5370 17.5370 18.8166 18.8166 19.4419 19.4419 21.4778 21.4778 22.8188 22.8188 23.4907 23.4907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1226 ( 2549 PWs) bands (ev): -67.5925 -67.5925 -67.5812 -67.5812 -36.0219 -36.0219 -35.9808 -35.9808 -24.0390 -24.0390 -23.9450 -23.9450 -23.7802 -23.7802 -23.6652 -23.6652 4.7285 4.7285 7.7732 7.7732 10.6147 10.6147 11.7290 11.7290 11.8758 11.8758 13.4342 13.4342 13.6981 13.6981 14.1333 14.1333 15.0592 15.0592 15.3627 15.3627 15.6135 15.6135 16.3157 16.3157 17.3745 17.3745 17.7610 17.7610 20.5494 20.5494 21.3227 21.3227 22.5034 22.5034 23.1525 23.1525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.2453 ( 2543 PWs) bands (ev): -67.5890 -67.5890 -67.5847 -67.5847 -36.0093 -36.0093 -35.9935 -35.9935 -24.0124 -24.0124 -23.9755 -23.9755 -23.7444 -23.7444 -23.6982 -23.6982 5.4381 5.4381 6.5063 6.5063 11.1417 11.1417 11.3636 11.3636 12.5559 12.5559 13.3728 13.3728 13.6756 13.6756 14.3024 14.3024 15.0660 15.0660 15.4965 15.4965 16.0606 16.0606 16.2607 16.2607 16.7421 16.7421 17.0333 17.0333 21.0725 21.0725 21.8196 21.8196 21.9685 21.9685 22.5069 22.5069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1174-0.0000 ( 2560 PWs) bands (ev): -67.5938 -67.5938 -67.5799 -67.5799 -36.0264 -36.0264 -35.9765 -35.9765 -24.0480 -24.0480 -23.9360 -23.9360 -23.7946 -23.7946 -23.6537 -23.6537 4.7328 4.7328 9.0408 9.0408 9.4944 9.4944 11.1191 11.1191 12.3146 12.3146 13.4971 13.4971 13.7479 13.7479 13.8977 13.8977 14.9131 14.9131 15.1314 15.1314 15.2996 15.2996 16.9619 16.9619 17.4379 17.4379 18.4421 18.4421 19.6320 19.6320 20.7553 20.7553 22.7792 22.7792 23.3309 23.3309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1174 0.1226 ( 2554 PWs) bands (ev): -67.5924 -67.5924 -67.5812 -67.5812 -36.0216 -36.0216 -35.9813 -35.9813 -24.0384 -24.0384 -23.9491 -23.9491 -23.7790 -23.7790 -23.6661 -23.6661 4.9712 4.9712 7.9396 7.9396 10.2252 10.2252 11.5395 11.5395 12.1304 12.1304 13.1610 13.1610 13.9467 13.9467 14.2926 14.2926 14.7205 14.7205 15.2500 15.2500 15.6084 15.6084 16.6000 16.6000 16.9945 16.9945 18.1366 18.1366 20.0790 20.0790 20.8810 20.8810 22.4478 22.4478 23.1625 23.1625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1174 0.2453 ( 2549 PWs) bands (ev): -67.5889 -67.5889 -67.5847 -67.5847 -36.0093 -36.0093 -35.9938 -35.9938 -24.0136 -24.0136 -23.9784 -23.9784 -23.7435 -23.7435 -23.6981 -23.6981 5.6528 5.6528 6.6875 6.6875 10.7089 10.7089 11.2754 11.2754 12.8468 12.8468 13.3411 13.3411 13.8455 13.8455 14.4440 14.4440 14.9057 14.9057 15.2908 15.2908 15.4390 15.4390 15.9311 15.9311 16.9812 16.9812 17.6340 17.6340 20.5126 20.5126 21.2767 21.2767 21.9093 21.9093 22.5294 22.5294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2349-0.0000 ( 2556 PWs) bands (ev): -67.5937 -67.5937 -67.5800 -67.5800 -36.0257 -36.0257 -35.9779 -35.9779 -24.0449 -24.0449 -23.9454 -23.9454 -23.7919 -23.7919 -23.6565 -23.6565 5.3942 5.3942 9.0755 9.0755 9.2282 9.2282 10.5476 10.5476 12.4502 12.4502 13.4195 13.4195 13.5993 13.5993 14.3415 14.3415 14.7597 14.7597 15.0173 15.0173 15.6172 15.6172 16.9016 16.9016 17.3075 17.3075 17.6818 17.6818 19.2489 19.2489 20.8136 20.8136 21.5031 21.5031 23.2975 23.2975 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 0.9128 0.9128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2349 0.1226 ( 2563 PWs) bands (ev): -67.5924 -67.5924 -67.5813 -67.5813 -36.0212 -36.0212 -35.9825 -35.9825 -24.0369 -24.0369 -23.9577 -23.9577 -23.7765 -23.7765 -23.6681 -23.6681 5.5955 5.5955 8.2287 8.2287 9.4113 9.4113 11.4017 11.4017 12.3858 12.3858 12.9892 12.9892 13.9811 13.9811 14.3305 14.3305 14.5177 14.5177 15.3041 15.3041 15.5484 15.5484 16.3631 16.3631 17.1508 17.1508 17.8990 17.8990 19.4980 19.4980 20.7778 20.7778 21.5125 21.5125 22.9604 22.9604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2349 0.2453 ( 2550 PWs) bands (ev): -67.5889 -67.5889 -67.5847 -67.5847 -36.0093 -36.0093 -35.9945 -35.9945 -24.0158 -24.0158 -23.9842 -23.9842 -23.7418 -23.7418 -23.6979 -23.6979 6.1760 6.1760 7.0849 7.0849 10.0666 10.0666 11.0211 11.0211 12.9976 12.9976 13.5107 13.5107 13.7781 13.7781 14.2289 14.2289 14.6293 14.6293 14.9233 14.9233 15.3815 15.3815 15.8023 15.8023 17.4428 17.4428 17.9597 17.9597 19.7695 19.7695 20.3284 20.3284 21.7104 21.7104 22.3050 22.3050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3523 0.0000 ( 2566 PWs) bands (ev): -67.5936 -67.5936 -67.5800 -67.5800 -36.0253 -36.0253 -35.9787 -35.9787 -24.0430 -24.0430 -23.9505 -23.9505 -23.7905 -23.7905 -23.6580 -23.6580 5.9024 5.9024 8.5082 8.5082 9.0438 9.0438 11.1641 11.1641 12.4830 12.4830 13.1939 13.1939 13.4752 13.4752 13.5672 13.5672 15.0972 15.0972 15.5752 15.5752 16.0564 16.0564 16.4842 16.4842 17.0442 17.0442 17.6386 17.6386 18.6181 18.6181 20.4614 20.4614 21.7926 21.7926 23.3513 23.3513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3523 0.1226 ( 2562 PWs) bands (ev): -67.5923 -67.5923 -67.5813 -67.5813 -36.0209 -36.0209 -35.9831 -35.9831 -24.0359 -24.0359 -23.9622 -23.9622 -23.7752 -23.7752 -23.6691 -23.6691 6.0567 6.0567 8.3023 8.3023 8.8368 8.8368 12.0453 12.0453 12.3226 12.3226 12.6285 12.6285 13.5137 13.5137 14.0276 14.0276 14.5966 14.5966 15.6889 15.6889 15.9534 15.9534 16.3445 16.3445 17.0697 17.0697 17.4236 17.4236 19.2951 19.2951 20.3593 20.3593 21.7767 21.7767 22.5975 22.5975 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 0.2587 0.2587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3523 0.2453 ( 2560 PWs) bands (ev): -67.5889 -67.5889 -67.5847 -67.5847 -36.0093 -36.0093 -35.9948 -35.9948 -24.0169 -24.0169 -23.9872 -23.9872 -23.7410 -23.7410 -23.6978 -23.6978 6.5213 6.5213 7.2995 7.2995 9.6952 9.6952 10.9559 10.9559 12.9930 12.9930 13.3887 13.3887 13.6302 13.6302 14.0611 14.0611 14.3849 14.3849 14.7816 14.7816 15.8031 15.8031 16.1383 16.1383 17.5649 17.5649 17.7655 17.7655 19.6250 19.6250 19.7662 19.7662 21.8417 21.8417 21.9379 21.9379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 2537 PWs) bands (ev): -67.5867 -67.5867 -67.5761 -67.5761 -36.0367 -36.0367 -35.9979 -35.9979 -24.0261 -24.0261 -23.9589 -23.9589 -23.8626 -23.8626 -23.7390 -23.7390 5.2165 5.2165 9.1799 9.1799 10.0812 10.0812 11.8309 11.8309 12.4737 12.4737 12.9934 12.9934 13.0820 13.0820 13.7770 13.7770 13.9955 13.9955 14.2746 14.2746 15.3236 15.3236 16.2065 16.2065 17.9425 17.9425 19.6865 19.6865 19.9130 19.9130 21.1913 21.1913 22.2821 22.2821 23.2971 23.2971 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 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 0.1226 ( 2544 PWs) bands (ev): -67.5857 -67.5857 -67.5771 -67.5771 -36.0331 -36.0331 -36.0017 -36.0017 -24.0233 -24.0233 -23.9676 -23.9676 -23.8482 -23.8482 -23.7478 -23.7478 5.4372 5.4372 8.2446 8.2446 10.8036 10.8036 12.1318 12.1318 12.3045 12.3045 12.6924 12.6924 12.9917 12.9917 13.6327 13.6327 14.4215 14.4215 14.8056 14.8056 15.4719 15.4719 16.1313 16.1313 17.7689 17.7689 18.3223 18.3223 20.7944 20.7944 21.5509 21.5509 21.9387 21.9387 23.2217 23.2217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2453 ( 2545 PWs) bands (ev): -67.5831 -67.5831 -67.5798 -67.5798 -36.0235 -36.0235 -36.0114 -36.0114 -24.0143 -24.0143 -23.9854 -23.9854 -23.8172 -23.8172 -23.7707 -23.7707 6.0734 6.0734 7.0528 7.0528 11.4459 11.4459 11.9406 11.9406 12.2969 12.2969 12.5165 12.5165 13.2295 13.2295 13.7395 13.7395 14.9894 14.9894 15.2332 15.2332 15.7238 15.7238 15.8472 15.8472 17.4065 17.4065 17.4827 17.4827 20.6883 20.6883 21.2462 21.2462 22.6273 22.6273 22.8527 22.8527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1174-0.0000 ( 2556 PWs) bands (ev): -67.5867 -67.5867 -67.5761 -67.5761 -36.0365 -36.0365 -35.9985 -35.9985 -24.0256 -24.0256 -23.9625 -23.9625 -23.8615 -23.8615 -23.7401 -23.7401 5.4490 5.4490 9.4648 9.4648 9.8529 9.8529 11.7495 11.7495 12.1277 12.1277 12.5472 12.5472 13.3005 13.3005 13.5466 13.5466 14.4463 14.4463 14.8074 14.8074 15.1479 15.1479 16.5788 16.5788 17.7171 17.7171 19.1720 19.1720 19.5140 19.5140 20.6389 20.6389 22.1562 22.1562 23.2687 23.2687 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1174 0.1226 ( 2548 PWs) bands (ev): -67.5857 -67.5857 -67.5771 -67.5771 -36.0330 -36.0330 -36.0022 -36.0022 -24.0232 -24.0232 -23.9709 -23.9709 -23.8472 -23.8472 -23.7487 -23.7487 5.6633 5.6633 8.4122 8.4122 10.6278 10.6278 11.8055 11.8055 12.0649 12.0649 12.6990 12.6990 13.3984 13.3984 13.7781 13.7781 14.2142 14.2142 14.9687 14.9687 15.4032 15.4032 16.3518 16.3518 17.4835 17.4835 18.4473 18.4473 19.7691 19.7691 21.0515 21.0515 21.7590 21.7590 23.4630 23.4630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1174 0.2453 ( 2544 PWs) bands (ev): -67.5831 -67.5831 -67.5798 -67.5798 -36.0236 -36.0236 -36.0117 -36.0117 -24.0155 -24.0155 -23.9873 -23.9873 -23.8168 -23.8168 -23.7708 -23.7708 6.2809 6.2809 7.2369 7.2369 11.1214 11.1214 11.4638 11.4638 12.5064 12.5064 12.9651 12.9651 13.4065 13.4065 13.9066 13.9066 14.5185 14.5185 15.1721 15.1721 15.3734 15.3734 15.8015 15.8015 17.4306 17.4306 17.8868 17.8868 19.9511 19.9511 20.6845 20.6845 22.0215 22.0215 22.8604 22.8604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2349-0.0000 ( 2550 PWs) bands (ev): -67.5867 -67.5867 -67.5762 -67.5762 -36.0361 -36.0361 -35.9996 -35.9996 -24.0242 -24.0242 -23.9700 -23.9700 -23.8592 -23.8592 -23.7422 -23.7422 6.0398 6.0398 9.5003 9.5003 9.8126 9.8126 11.2058 11.2058 11.6924 11.6924 12.4641 12.4641 13.6406 13.6406 14.1701 14.1701 14.5473 14.5473 14.7427 14.7427 15.2069 15.2069 16.4771 16.4771 17.6674 17.6674 18.2069 18.2069 18.9620 18.9620 20.2857 20.2857 21.2274 21.2274 23.3732 23.3733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2349 0.1226 ( 2560 PWs) bands (ev): -67.5857 -67.5857 -67.5772 -67.5772 -36.0327 -36.0327 -36.0031 -36.0031 -24.0228 -24.0228 -23.9776 -23.9776 -23.8452 -23.8452 -23.7503 -23.7503 6.2290 6.2290 8.6884 8.6884 10.1776 10.1776 11.3669 11.3669 11.9624 11.9624 12.5242 12.5242 13.7048 13.7048 14.1103 14.1103 14.7162 14.7162 14.9147 14.9147 15.0626 15.0626 16.1020 16.1020 17.5327 17.5327 17.7876 17.7876 19.2783 19.2783 20.2785 20.2785 21.2334 21.2334 22.9559 22.9559 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 0.5465 0.5465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2349 0.2453 ( 2551 PWs) bands (ev): -67.5830 -67.5830 -67.5798 -67.5798 -36.0237 -36.0237 -36.0122 -36.0122 -24.0179 -24.0179 -23.9912 -23.9912 -23.8162 -23.8162 -23.7710 -23.7710 6.7766 6.7766 7.6403 7.6403 10.6312 10.6312 11.1072 11.1072 12.4828 12.4828 13.2010 13.2010 13.4676 13.4676 13.7447 13.7447 14.6395 14.6395 15.0439 15.0439 15.2800 15.2800 15.6015 15.6015 17.4355 17.4355 17.6289 17.6289 19.4989 19.4989 19.8335 19.8335 21.6913 21.6913 22.3269 22.3269 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3523 0.0000 ( 2552 PWs) bands (ev): -67.5866 -67.5866 -67.5762 -67.5762 -36.0358 -36.0358 -36.0002 -36.0002 -24.0232 -24.0232 -23.9742 -23.9742 -23.8579 -23.8579 -23.7433 -23.7433 6.4624 6.4624 9.3295 9.3295 9.4239 9.4239 11.6219 11.6219 11.9254 11.9254 12.4241 12.4241 12.9200 12.9200 14.3158 14.3158 14.6582 14.6582 14.9589 14.9589 15.5767 15.5767 15.9172 15.9172 17.5266 17.5266 18.0483 18.0483 18.6664 18.6664 20.3697 20.3697 20.7966 20.7966 23.0864 23.0864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3523 0.1226 ( 2562 PWs) bands (ev): -67.5856 -67.5856 -67.5772 -67.5772 -36.0325 -36.0325 -36.0036 -36.0036 -24.0223 -24.0223 -23.9813 -23.9813 -23.8442 -23.8442 -23.7512 -23.7512 6.6215 6.6215 8.7759 8.7759 9.6669 9.6669 11.8339 11.8339 11.9428 11.9428 12.4386 12.4386 13.0222 13.0222 14.3794 14.3794 14.6990 14.6990 15.1071 15.1071 15.5058 15.5058 16.0410 16.0410 16.5318 16.5318 17.8636 17.8636 19.5176 19.5176 19.8091 19.8091 21.2227 21.2227 22.3641 22.3641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3523 0.2453 ( 2558 PWs) bands (ev): -67.5830 -67.5830 -67.5798 -67.5798 -36.0237 -36.0237 -36.0125 -36.0125 -24.0191 -24.0191 -23.9932 -23.9932 -23.8160 -23.8160 -23.7712 -23.7712 7.0903 7.0903 7.8614 7.8614 10.3249 10.3249 11.1463 11.1463 12.2932 12.2932 12.9616 12.9616 13.2773 13.2773 13.8066 13.8066 14.8229 14.8229 15.1868 15.1868 15.4467 15.4467 15.8535 15.8535 16.6237 16.6237 17.4550 17.4550 19.4944 19.4944 19.8981 19.8981 21.5667 21.5667 21.7904 21.7904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 2549 PWs) bands (ev): -67.5789 -67.5789 -67.5732 -67.5732 -36.0441 -36.0441 -36.0231 -36.0231 -24.0275 -24.0275 -24.0052 -24.0052 -23.8927 -23.8927 -23.8148 -23.8148 6.3484 6.3484 9.0514 9.0514 10.6244 10.6244 11.3598 11.3598 11.7570 11.7570 12.5833 12.5833 13.0974 13.0974 13.4309 13.4309 13.7057 13.7057 13.7787 13.7787 15.8647 15.8647 16.0427 16.0427 19.1329 19.1329 20.3273 20.3273 20.7404 20.7404 20.9254 20.9254 21.9797 21.9797 22.6260 22.6260 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 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 0.1226 ( 2545 PWs) bands (ev): -67.5784 -67.5784 -67.5737 -67.5737 -36.0421 -36.0421 -36.0252 -36.0252 -24.0348 -24.0348 -24.0076 -24.0076 -23.8816 -23.8816 -23.8163 -23.8163 6.5145 6.5145 8.6313 8.6313 10.3476 10.3476 11.5185 11.5185 11.9175 11.9175 12.8682 12.8682 13.0045 13.0045 13.4307 13.4307 13.9879 13.9879 14.3086 14.3086 15.7155 15.7155 15.9475 15.9475 18.9163 18.9163 19.2915 19.2915 20.5753 20.5753 21.4507 21.4507 22.1825 22.1825 22.9810 22.9810 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 0.3129 0.3129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.2453 ( 2532 PWs) bands (ev): -67.5769 -67.5769 -67.5751 -67.5751 -36.0370 -36.0370 -36.0304 -36.0304 -24.0386 -24.0386 -24.0198 -24.0198 -23.8566 -23.8566 -23.8251 -23.8251 7.0026 7.0026 7.7686 7.7686 10.4373 10.4373 10.9042 10.9042 12.5450 12.5450 13.0688 13.0688 13.3022 13.3022 13.7071 13.7071 14.5342 14.5342 14.8465 14.8465 15.3049 15.3049 15.5756 15.5756 18.5292 18.5292 18.6663 18.6663 20.5385 20.5385 20.8607 20.8607 22.8900 22.8900 23.5225 23.5225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1174-0.0000 ( 2544 PWs) bands (ev): -67.5789 -67.5789 -67.5732 -67.5732 -36.0440 -36.0440 -36.0235 -36.0235 -24.0282 -24.0282 -24.0076 -24.0076 -23.8917 -23.8917 -23.8155 -23.8155 6.5511 6.5511 9.3215 9.3215 10.3725 10.3725 11.0903 11.0903 11.6514 11.6514 12.6469 12.6469 13.0217 13.0217 13.5466 13.5466 13.7748 13.7748 14.4927 14.4927 15.4892 15.4892 16.1013 16.1013 18.9948 18.9948 19.7728 19.7728 20.1111 20.1111 20.5906 20.5906 21.5987 21.5987 22.6040 22.6040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1174 0.1226 ( 2547 PWs) bands (ev): -67.5783 -67.5783 -67.5737 -67.5737 -36.0421 -36.0421 -36.0255 -36.0255 -24.0354 -24.0354 -24.0094 -24.0094 -23.8812 -23.8812 -23.8170 -23.8170 6.7194 6.7194 8.8814 8.8814 10.1411 10.1411 11.2285 11.2285 11.8461 11.8461 12.8589 12.8589 13.2311 13.2311 13.6829 13.6829 13.8579 13.8579 14.7286 14.7286 15.4232 15.4232 15.8807 15.8807 18.7947 18.7947 19.1155 19.1155 19.8679 19.8679 20.9362 20.9362 21.5533 21.5533 23.0097 23.0097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1174 0.2453 ( 2543 PWs) bands (ev): -67.5769 -67.5769 -67.5751 -67.5751 -36.0371 -36.0371 -36.0306 -36.0306 -24.0393 -24.0393 -24.0206 -24.0206 -23.8572 -23.8572 -23.8258 -23.8258 7.2127 7.2127 7.9894 7.9894 10.2760 10.2760 10.6848 10.6848 12.7793 12.7793 13.1422 13.1422 13.2716 13.2716 13.9033 13.9033 14.2216 14.2216 14.9738 14.9738 15.1925 15.1925 15.4316 15.4316 18.4438 18.4438 18.5943 18.5943 19.9566 19.9566 20.3456 20.3456 22.1791 22.1791 22.9188 22.9188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2349-0.0000 ( 2550 PWs) bands (ev): -67.5789 -67.5789 -67.5732 -67.5732 -36.0439 -36.0439 -36.0242 -36.0242 -24.0291 -24.0291 -24.0127 -24.0127 -23.8898 -23.8898 -23.8168 -23.8168 7.0384 7.0384 9.8484 9.8484 10.0335 10.0335 10.7205 10.7205 11.4548 11.4548 12.2253 12.2253 13.5584 13.5584 13.8940 13.8940 14.1482 14.1482 14.5703 14.5703 15.3061 15.3061 16.0627 16.0627 18.6765 18.6765 18.7864 18.7864 19.1890 19.1890 20.1408 20.1408 20.6219 20.6219 22.3621 22.3621 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2349 0.1226 ( 2534 PWs) bands (ev): -67.5783 -67.5783 -67.5737 -67.5737 -36.0421 -36.0421 -36.0261 -36.0261 -24.0366 -24.0366 -24.0130 -24.0130 -23.8802 -23.8802 -23.8185 -23.8185 7.2077 7.2077 9.3528 9.3528 9.9733 9.9733 10.9190 10.9190 11.4814 11.4814 12.4530 12.4530 13.4895 13.4895 13.9650 13.9650 14.4178 14.4178 14.7497 14.7497 15.4270 15.4270 15.9062 15.9062 17.8065 17.8065 18.4085 18.4085 19.5048 19.5048 20.1347 20.1347 20.9521 20.9521 22.3478 22.3478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2349 0.2453 ( 2545 PWs) bands (ev): -67.5769 -67.5769 -67.5751 -67.5751 -36.0373 -36.0373 -36.0311 -36.0311 -24.0408 -24.0408 -24.0221 -24.0221 -23.8585 -23.8585 -23.8272 -23.8272 7.6972 7.6972 8.4644 8.4644 10.1998 10.1998 10.4994 10.4994 12.1591 12.1591 12.7051 12.7051 13.2216 13.2216 14.1861 14.1861 14.7347 14.7347 15.0194 15.0194 15.4500 15.4500 15.7223 15.7223 17.2905 17.2905 17.6205 17.6205 19.7067 19.7067 19.9567 19.9567 21.5851 21.5851 22.1461 22.1461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3523-0.0000 ( 2552 PWs) bands (ev): -67.5789 -67.5789 -67.5732 -67.5732 -36.0438 -36.0438 -36.0246 -36.0246 -24.0293 -24.0293 -24.0155 -24.0155 -23.8887 -23.8887 -23.8175 -23.8175 7.3526 7.3526 9.8691 9.8691 9.8978 9.8978 10.7964 10.7964 11.3728 11.3728 12.5921 12.5921 13.0360 13.0360 13.6292 13.6292 14.3031 14.3031 14.9213 14.9213 15.5031 15.5031 16.0398 16.0398 18.2455 18.2455 18.4669 18.4669 18.9147 18.9147 19.8859 19.8859 20.2653 20.2653 22.1509 22.1509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3523 0.1226 ( 2550 PWs) bands (ev): -67.5783 -67.5783 -67.5737 -67.5737 -36.0421 -36.0421 -36.0265 -36.0265 -24.0372 -24.0372 -24.0149 -24.0149 -23.8798 -23.8798 -23.8193 -23.8193 7.5162 7.5162 9.3790 9.3790 10.2295 10.2295 10.9000 10.9000 11.0852 11.0852 12.5941 12.5941 12.8951 12.8951 13.9339 13.9339 14.8369 14.8369 15.0949 15.0949 15.6520 15.6520 15.9658 15.9658 16.9160 16.9160 18.0769 18.0769 19.4869 19.4869 19.8769 19.8769 20.6966 20.6966 21.9106 21.9106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3523 0.2453 ( 2540 PWs) bands (ev): -67.5769 -67.5769 -67.5751 -67.5751 -36.0374 -36.0374 -36.0313 -36.0313 -24.0416 -24.0416 -24.0228 -24.0228 -23.8591 -23.8591 -23.8279 -23.8279 7.9793 7.9793 8.6816 8.6816 10.5113 10.5113 10.7119 10.7119 11.1917 11.1917 12.0542 12.0542 13.4000 13.4000 14.4348 14.4348 15.3207 15.3207 15.5061 15.5061 15.7529 15.7529 15.8548 15.8548 16.0937 16.0937 16.8432 16.8432 19.6894 19.6894 20.1024 20.1024 21.1609 21.1609 21.6418 21.6418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 2544 PWs) bands (ev): -67.5738 -67.5738 -67.5738 -67.5738 -36.0404 -36.0404 -36.0404 -36.0404 -24.0367 -24.0367 -24.0367 -24.0367 -23.8646 -23.8646 -23.8646 -23.8646 7.7527 7.7527 7.7527 7.7527 11.1744 11.1744 11.1744 11.1744 12.0683 12.0683 12.0683 12.0683 12.7924 12.7924 12.7924 12.7924 13.6772 13.6772 13.6772 13.6772 16.2962 16.2962 16.2962 16.2962 20.3077 20.3077 20.3077 20.3077 21.2331 21.2331 21.2331 21.2331 21.7880 21.7880 21.7880 21.7880 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 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 0.1226 ( 2550 PWs) bands (ev): -67.5738 -67.5738 -67.5738 -67.5738 -36.0405 -36.0405 -36.0404 -36.0404 -24.0512 -24.0512 -24.0320 -24.0320 -23.8694 -23.8694 -23.8498 -23.8498 7.7989 7.7989 7.8022 7.8022 10.5919 10.5919 10.6695 10.6695 12.1940 12.1940 12.3789 12.3789 13.1451 13.1451 13.4199 13.4199 13.9452 13.9452 14.0313 14.0313 15.9304 15.9304 16.0733 16.0733 19.6059 19.6059 19.7030 19.7030 21.0688 21.0688 21.2596 21.2596 22.2204 22.2204 22.5370 22.5370 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 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 0.2453 ( 2540 PWs) bands (ev): -67.5738 -67.5738 -67.5738 -67.5738 -36.0405 -36.0405 -36.0405 -36.0405 -24.0556 -24.0556 -24.0447 -24.0447 -23.8565 -23.8565 -23.8454 -23.8454 7.9023 7.9023 7.9038 7.9038 9.9943 9.9943 10.0203 10.0203 12.7105 12.7105 12.8073 12.8073 13.6979 13.6979 13.9021 13.9021 14.4801 14.4801 14.5341 14.5341 15.2585 15.2585 15.5008 15.5008 18.9615 18.9615 18.9941 18.9941 21.1255 21.1255 21.1861 21.1861 22.7548 22.7548 22.8623 22.8623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1174 0.0000 ( 2536 PWs) bands (ev): -67.5738 -67.5738 -67.5738 -67.5738 -36.0405 -36.0405 -36.0405 -36.0405 -24.0381 -24.0381 -24.0381 -24.0381 -23.8645 -23.8645 -23.8645 -23.8645 7.9378 7.9378 7.9378 7.9378 10.9563 10.9563 10.9563 10.9563 11.8385 11.8385 11.8385 11.8385 13.1787 13.1787 13.1787 13.1787 14.0758 14.0758 14.0758 14.0758 15.8688 15.8688 15.8688 15.8688 20.2443 20.2443 20.2443 20.2443 20.6815 20.6815 20.6815 20.6815 21.2660 21.2660 21.2660 21.2660 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 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 0.1174 0.1226 ( 2550 PWs) bands (ev): -67.5738 -67.5738 -67.5738 -67.5738 -36.0406 -36.0406 -36.0406 -36.0406 -24.0523 -24.0523 -24.0329 -24.0329 -23.8699 -23.8699 -23.8501 -23.8501 8.0052 8.0052 8.0171 8.0171 10.3830 10.3830 10.4344 10.4344 12.3071 12.3071 12.4346 12.4346 13.2032 13.2032 13.3330 13.3330 14.3541 14.3541 14.3635 14.3635 15.6179 15.6179 15.7387 15.7387 19.3521 19.3521 19.4786 19.4786 20.7175 20.7175 20.7490 20.7490 21.8346 21.8346 22.0127 22.0127 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 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1174 0.2453 ( 2532 PWs) bands (ev): -67.5738 -67.5738 -67.5738 -67.5738 -36.0406 -36.0406 -36.0406 -36.0406 -24.0560 -24.0560 -24.0450 -24.0450 -23.8575 -23.8575 -23.8463 -23.8463 8.1679 8.1679 8.1758 8.1758 9.7956 9.7956 9.8130 9.8130 12.8254 12.8254 12.9173 12.9173 13.7616 13.7616 14.0128 14.0128 14.4156 14.4156 14.5006 14.5006 15.1653 15.1653 15.3084 15.3084 18.7036 18.7036 18.7303 18.7303 20.7330 20.7330 20.7464 20.7464 22.3897 22.3897 22.4339 22.4339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2349 0.0000 ( 2552 PWs) bands (ev): -67.5738 -67.5738 -67.5738 -67.5738 -36.0408 -36.0408 -36.0408 -36.0408 -24.0409 -24.0409 -24.0409 -24.0409 -23.8643 -23.8643 -23.8643 -23.8643 8.3325 8.3325 8.3325 8.3325 10.6605 10.6605 10.6605 10.6605 11.7297 11.7297 11.7297 11.7297 13.7830 13.7830 13.7830 13.7830 14.1188 14.1188 14.1188 14.1188 15.6187 15.6187 15.6187 15.6187 19.3751 19.3751 19.3751 19.3751 19.7939 19.7939 19.7939 19.7939 20.9408 20.9408 20.9408 20.9408 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 0.0010 0.0010 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2349 0.1226 ( 2540 PWs) bands (ev): -67.5738 -67.5738 -67.5738 -67.5738 -36.0409 -36.0409 -36.0408 -36.0408 -24.0544 -24.0544 -24.0347 -24.0347 -23.8707 -23.8707 -23.8506 -23.8506 8.4476 8.4476 8.4938 8.4938 10.1867 10.1867 10.1883 10.1883 12.2522 12.2522 12.2859 12.2859 13.1754 13.1754 13.2752 13.2752 14.6888 14.6888 14.8589 14.8589 15.6183 15.6183 15.7205 15.7205 18.2568 18.2568 18.3450 18.3450 20.3938 20.3938 20.4828 20.4828 20.9802 20.9802 21.1639 21.1639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2349 0.2453 ( 2534 PWs) bands (ev): -67.5738 -67.5738 -67.5738 -67.5738 -36.0409 -36.0409 -36.0409 -36.0409 -24.0569 -24.0569 -24.0456 -24.0456 -23.8597 -23.8597 -23.8481 -23.8481 8.8087 8.8087 8.8630 8.8630 9.5361 9.5361 9.5660 9.5660 12.2798 12.2798 12.3159 12.3159 13.8496 13.8496 13.8588 13.8588 14.9028 14.9028 14.9130 14.9130 15.6623 15.6623 15.6988 15.6988 17.3448 17.3448 17.3492 17.3492 20.5746 20.5746 20.6518 20.6518 21.3499 21.3499 21.4477 21.4477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3523 0.0000 ( 2564 PWs) bands (ev): -67.5738 -67.5738 -67.5738 -67.5738 -36.0410 -36.0410 -36.0410 -36.0410 -24.0423 -24.0423 -24.0423 -24.0423 -23.8642 -23.8642 -23.8642 -23.8642 8.5371 8.5371 8.5371 8.5371 10.5465 10.5465 10.5465 10.5465 11.9565 11.9565 11.9565 11.9565 13.2468 13.2468 13.2468 13.2468 14.3725 14.3725 14.3725 14.3725 15.9392 15.9392 15.9392 15.9392 18.8030 18.8030 18.8030 18.8030 19.2690 19.2690 19.2690 19.2690 20.9651 20.9651 20.9651 20.9651 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 0.7041 0.7041 0.7041 0.7041 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3523 0.1226 ( 2544 PWs) bands (ev): -67.5738 -67.5738 -67.5738 -67.5738 -36.0410 -36.0410 -36.0410 -36.0410 -24.0554 -24.0554 -24.0356 -24.0356 -23.8711 -23.8711 -23.8508 -23.8508 8.6614 8.6614 8.7393 8.7393 10.2123 10.2123 10.2490 10.2490 12.1127 12.1127 12.1137 12.1137 12.9039 12.9039 13.0786 13.0786 14.8635 14.8635 15.1264 15.1264 15.9929 15.9929 16.1112 16.1112 17.5434 17.5434 17.6548 17.6548 20.0033 20.0033 20.0271 20.0271 20.8915 20.8915 21.0138 21.0138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3523 0.2453 ( 2524 PWs) bands (ev): -67.5737 -67.5737 -67.5737 -67.5737 -36.0411 -36.0411 -36.0411 -36.0411 -24.0574 -24.0574 -24.0459 -24.0459 -23.8607 -23.8607 -23.8489 -23.8489 9.0447 9.0447 9.1427 9.1427 9.7689 9.7689 9.8404 9.8404 11.4731 11.4731 11.5088 11.5088 14.0457 14.0457 14.0974 14.0974 15.4469 15.4469 15.5770 15.5770 15.9931 15.9931 16.0224 16.0224 16.2295 16.2295 16.3611 16.3611 20.3730 20.3730 20.4815 20.4815 20.8818 20.8818 21.0210 21.0210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.2808 ev ! total energy = -424.98588187 Ry Harris-Foulkes estimate = -424.98588187 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -86.54217646 Ry hartree contribution = 68.59718160 Ry xc contribution = -88.45278761 Ry ewald contribution = -318.58797184 Ry smearing contrib. (-TS) = -0.00012756 Ry convergence has been achieved in 8 iterations Writing output data file B2Os.save init_run : 1.74s CPU 1.82s WALL ( 1 calls) electrons : 38.22s CPU 39.21s WALL ( 1 calls) Called by init_run: wfcinit : 1.62s CPU 1.65s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 32.84s CPU 33.61s WALL ( 8 calls) sum_band : 5.07s CPU 5.16s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.29s CPU 0.30s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.06s WALL ( 1020 calls) cegterg : 31.72s CPU 32.34s WALL ( 480 calls) Called by sum_band: sum_band:bec : 1.10s CPU 1.15s WALL ( 480 calls) addusdens : 0.12s CPU 0.13s WALL ( 8 calls) Called by *egterg: h_psi : 20.63s CPU 21.09s WALL ( 1775 calls) s_psi : 1.16s CPU 1.17s WALL ( 1775 calls) g_psi : 0.03s CPU 0.04s WALL ( 1235 calls) cdiaghg : 8.81s CPU 8.84s WALL ( 1715 calls) cegterg:over : 0.85s CPU 0.93s WALL ( 1235 calls) cegterg:upda : 0.62s CPU 0.63s WALL ( 1235 calls) cegterg:last : 0.26s CPU 0.27s WALL ( 480 calls) cdiaghg:chol : 0.56s CPU 0.50s WALL ( 1715 calls) cdiaghg:inve : 0.34s CPU 0.30s WALL ( 1715 calls) cdiaghg:para : 0.48s CPU 0.50s WALL ( 3430 calls) Called by h_psi: h_psi:vloc : 17.83s CPU 18.21s WALL ( 1775 calls) h_psi:vnl : 2.76s CPU 2.83s WALL ( 1775 calls) add_vuspsi : 1.33s CPU 1.40s WALL ( 1775 calls) General routines calbec : 1.84s CPU 1.84s WALL ( 2255 calls) fft : 0.04s CPU 0.05s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 19.92s CPU 20.36s WALL ( 334844 calls) interpolate : 0.02s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 8.24s CPU 8.41s WALL ( 335175 calls) PWSCF : 43.14s CPU 46.03s WALL This run was terminated on: 13:44:15 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=