Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:11: 5 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized 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 117 43 12 11545 2597 400 Max 118 44 13 11552 2633 409 Sum 4239 1565 451 415745 94187 14507 bravais-lattice index = 14 lattice parameter (alat) = 8.3872 a.u. unit-cell volume = 957.3888 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 8.387206 celldm(2)= 1.000000 celldm(3)= 1.959976 celldm(4)= 0.254344 celldm(5)= 0.254344 celldm(6)= 0.499846 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.499846 0.866114 0.000000 ) a(3) = ( 0.498509 0.287873 1.873533 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577114 -0.177405 ) b(2) = ( 0.000000 1.154582 -0.177405 ) b(3) = ( 0.000000 0.000000 0.533751 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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. # 4 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 O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) Be 4.00 9.01220 Be( 1.00) B 3.00 10.81100 B( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 74 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1779170), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649403 -0.0253435), wk = 0.0136054 k( 4) = ( 0.0000000 0.1649403 0.1525735), wk = 0.0136054 k( 5) = ( 0.0000000 0.1649403 -0.2032605), wk = 0.0136054 k( 6) = ( 0.0000000 0.3298807 -0.0506870), wk = 0.0136054 k( 7) = ( 0.0000000 0.3298807 0.1272300), wk = 0.0136054 k( 8) = ( 0.0000000 0.3298807 -0.2286040), wk = 0.0136054 k( 9) = ( 0.0000000 0.4948210 -0.0760306), wk = 0.0136054 k( 10) = ( 0.0000000 0.4948210 0.1018864), wk = 0.0136054 k( 11) = ( 0.0000000 0.4948210 -0.2539476), wk = 0.0136054 k( 12) = ( 0.1428571 -0.0824448 -0.0253435), wk = 0.0136054 k( 13) = ( 0.1428571 -0.0824448 0.1525735), wk = 0.0136054 k( 14) = ( 0.1428571 -0.0824448 -0.2032605), wk = 0.0136054 k( 15) = ( 0.1428571 0.0824955 -0.0506870), wk = 0.0136054 k( 16) = ( 0.1428571 0.0824955 0.1272300), wk = 0.0136054 k( 17) = ( 0.1428571 0.0824955 -0.2286040), wk = 0.0136054 k( 18) = ( 0.1428571 0.2474358 -0.0760306), wk = 0.0136054 k( 19) = ( 0.1428571 0.2474358 0.1018864), wk = 0.0136054 k( 20) = ( 0.1428571 0.2474358 -0.2539476), wk = 0.0136054 k( 21) = ( 0.1428571 0.4123762 -0.1013741), wk = 0.0136054 k( 22) = ( 0.1428571 0.4123762 0.0765429), wk = 0.0136054 k( 23) = ( 0.1428571 0.4123762 -0.2792911), wk = 0.0136054 k( 24) = ( 0.1428571 -0.5772659 0.0506870), wk = 0.0136054 k( 25) = ( 0.1428571 -0.5772659 0.2286040), wk = 0.0136054 k( 26) = ( 0.1428571 -0.5772659 -0.1272300), wk = 0.0136054 k( 27) = ( 0.1428571 -0.4123255 0.0253435), wk = 0.0136054 k( 28) = ( 0.1428571 -0.4123255 0.2032605), wk = 0.0136054 k( 29) = ( 0.1428571 -0.4123255 -0.1525735), wk = 0.0136054 k( 30) = ( 0.1428571 -0.2473852 0.0000000), wk = 0.0136054 k( 31) = ( 0.1428571 -0.2473852 0.1779170), wk = 0.0136054 k( 32) = ( 0.1428571 -0.2473852 -0.1779170), wk = 0.0136054 k( 33) = ( 0.2857143 -0.1648897 -0.0506870), wk = 0.0136054 k( 34) = ( 0.2857143 -0.1648897 0.1272300), wk = 0.0136054 k( 35) = ( 0.2857143 -0.1648897 -0.2286040), wk = 0.0136054 k( 36) = ( 0.2857143 0.0000506 -0.0760306), wk = 0.0136054 k( 37) = ( 0.2857143 0.0000506 0.1018864), wk = 0.0136054 k( 38) = ( 0.2857143 0.0000506 -0.2539476), wk = 0.0136054 k( 39) = ( 0.2857143 0.1649910 -0.1013741), wk = 0.0136054 k( 40) = ( 0.2857143 0.1649910 0.0765429), wk = 0.0136054 k( 41) = ( 0.2857143 0.1649910 -0.2792911), wk = 0.0136054 k( 42) = ( 0.2857143 0.3299313 -0.1267176), wk = 0.0136054 k( 43) = ( 0.2857143 0.3299313 0.0511994), wk = 0.0136054 k( 44) = ( 0.2857143 0.3299313 -0.3046346), wk = 0.0136054 k( 45) = ( 0.2857143 -0.6597107 0.0253435), wk = 0.0136054 k( 46) = ( 0.2857143 -0.6597107 0.2032605), wk = 0.0136054 k( 47) = ( 0.2857143 -0.6597107 -0.1525735), wk = 0.0136054 k( 48) = ( 0.2857143 -0.4947704 0.0000000), wk = 0.0136054 k( 49) = ( 0.2857143 -0.4947704 0.1779170), wk = 0.0136054 k( 50) = ( 0.2857143 -0.4947704 -0.1779170), wk = 0.0136054 k( 51) = ( 0.2857143 -0.3298300 -0.0253435), wk = 0.0136054 k( 52) = ( 0.2857143 -0.3298300 0.1525735), wk = 0.0136054 k( 53) = ( 0.2857143 -0.3298300 -0.2032605), wk = 0.0136054 k( 54) = ( 0.4285714 -0.2473345 -0.0760306), wk = 0.0136054 k( 55) = ( 0.4285714 -0.2473345 0.1018864), wk = 0.0136054 k( 56) = ( 0.4285714 -0.2473345 -0.2539476), wk = 0.0136054 k( 57) = ( 0.4285714 -0.0823942 -0.1013741), wk = 0.0136054 k( 58) = ( 0.4285714 -0.0823942 0.0765429), wk = 0.0136054 k( 59) = ( 0.4285714 -0.0823942 -0.2792911), wk = 0.0136054 k( 60) = ( 0.4285714 0.0825461 -0.1267176), wk = 0.0136054 k( 61) = ( 0.4285714 0.0825461 0.0511994), wk = 0.0136054 k( 62) = ( 0.4285714 0.0825461 -0.3046346), wk = 0.0136054 k( 63) = ( 0.4285714 0.2474865 -0.1520611), wk = 0.0136054 k( 64) = ( 0.4285714 0.2474865 0.0258559), wk = 0.0136054 k( 65) = ( 0.4285714 0.2474865 -0.3299781), wk = 0.0136054 k( 66) = ( 0.4285714 -0.7421556 0.0000000), wk = 0.0136054 k( 67) = ( 0.4285714 -0.7421556 0.1779170), wk = 0.0136054 k( 68) = ( 0.4285714 -0.7421556 -0.1779170), wk = 0.0136054 k( 69) = ( 0.4285714 -0.5772152 -0.0253435), wk = 0.0136054 k( 70) = ( 0.4285714 -0.5772152 0.1525735), wk = 0.0136054 k( 71) = ( 0.4285714 -0.5772152 -0.2032605), wk = 0.0136054 k( 72) = ( 0.4285714 -0.4122749 -0.0506870), wk = 0.0136054 k( 73) = ( 0.4285714 -0.4122749 0.1272300), wk = 0.0136054 k( 74) = ( 0.4285714 -0.4122749 -0.2286040), wk = 0.0136054 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0136054 k( 5) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0136054 k( 6) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0136054 k( 7) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0136054 k( 8) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0136054 k( 9) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0136054 k( 10) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0136054 k( 11) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0136054 k( 12) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0136054 k( 13) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0136054 k( 14) = ( 0.1428571 0.0000000 -0.3333333), wk = 0.0136054 k( 15) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0136054 k( 16) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0136054 k( 17) = ( 0.1428571 0.1428571 -0.3333333), wk = 0.0136054 k( 18) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0136054 k( 19) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0136054 k( 20) = ( 0.1428571 0.2857143 -0.3333333), wk = 0.0136054 k( 21) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0136054 k( 23) = ( 0.1428571 0.4285714 -0.3333333), wk = 0.0136054 k( 24) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0136054 k( 25) = ( 0.1428571 -0.4285714 0.3333333), wk = 0.0136054 k( 26) = ( 0.1428571 -0.4285714 -0.3333333), wk = 0.0136054 k( 27) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0136054 k( 28) = ( 0.1428571 -0.2857143 0.3333333), wk = 0.0136054 k( 29) = ( 0.1428571 -0.2857143 -0.3333333), wk = 0.0136054 k( 30) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0136054 k( 31) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0136054 k( 32) = ( 0.1428571 -0.1428571 -0.3333333), wk = 0.0136054 k( 33) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0136054 k( 35) = ( 0.2857143 0.0000000 -0.3333333), wk = 0.0136054 k( 36) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0136054 k( 37) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0136054 k( 38) = ( 0.2857143 0.1428571 -0.3333333), wk = 0.0136054 k( 39) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0136054 k( 40) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0136054 k( 41) = ( 0.2857143 0.2857143 -0.3333333), wk = 0.0136054 k( 42) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0136054 k( 43) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0136054 k( 44) = ( 0.2857143 0.4285714 -0.3333333), wk = 0.0136054 k( 45) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0136054 k( 46) = ( 0.2857143 -0.4285714 0.3333333), wk = 0.0136054 k( 47) = ( 0.2857143 -0.4285714 -0.3333333), wk = 0.0136054 k( 48) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0136054 k( 49) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0136054 k( 50) = ( 0.2857143 -0.2857143 -0.3333333), wk = 0.0136054 k( 51) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0136054 k( 52) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0136054 k( 53) = ( 0.2857143 -0.1428571 -0.3333333), wk = 0.0136054 k( 54) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0136054 k( 55) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0136054 k( 56) = ( 0.4285714 0.0000000 -0.3333333), wk = 0.0136054 k( 57) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0136054 k( 58) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0136054 k( 59) = ( 0.4285714 0.1428571 -0.3333333), wk = 0.0136054 k( 60) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0136054 k( 61) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0136054 k( 62) = ( 0.4285714 0.2857143 -0.3333333), wk = 0.0136054 k( 63) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0136054 k( 64) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0136054 k( 65) = ( 0.4285714 0.4285714 -0.3333333), wk = 0.0136054 k( 66) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0136054 k( 67) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0136054 k( 68) = ( 0.4285714 -0.4285714 -0.3333333), wk = 0.0136054 k( 69) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0136054 k( 70) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0136054 k( 71) = ( 0.4285714 -0.2857143 -0.3333333), wk = 0.0136054 k( 72) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0136054 k( 73) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0136054 k( 74) = ( 0.4285714 -0.1428571 -0.3333333), wk = 0.0136054 Dense grid: 415745 G-vectors FFT dimensions: ( 80, 80, 160) Smooth grid: 94187 G-vectors FFT dimensions: ( 50, 50, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 662, 86) NL pseudopotentials 0.99 Mb ( 331, 196) Each V/rho on FFT grid 0.49 Mb ( 32000) Each G-vector array 0.09 Mb ( 11546) G-vector shells 0.09 Mb ( 11202) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.47 Mb ( 662, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.51 Mb ( 196, 2, 86) Arrays for rho mixing 3.91 Mb ( 32000, 8) Initial potential from superposition of free atoms starting charge 71.99881, renormalised to 72.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 13.2 secs per-process dynamical memory: 97.8 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 43.1 secs total energy = -422.90035015 Ry Harris-Foulkes estimate = -424.54888642 Ry estimated scf accuracy < 2.39588512 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 4.0 total cpu time spent up to now is 81.5 secs total energy = -423.60675166 Ry Harris-Foulkes estimate = -424.54860571 Ry estimated scf accuracy < 1.90106537 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 2.1 negative rho (up, down): 1.458E-05 0.000E+00 total cpu time spent up to now is 104.5 secs total energy = -423.72177278 Ry Harris-Foulkes estimate = -423.81567432 Ry estimated scf accuracy < 0.17454288 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 4.6 negative rho (up, down): 1.436E-04 0.000E+00 total cpu time spent up to now is 148.1 secs total energy = -424.01131285 Ry Harris-Foulkes estimate = -424.07590481 Ry estimated scf accuracy < 0.29385126 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 1.0 negative rho (up, down): 1.536E-04 0.000E+00 total cpu time spent up to now is 168.9 secs total energy = -423.96787052 Ry Harris-Foulkes estimate = -424.01826068 Ry estimated scf accuracy < 0.16613656 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 3.0 negative rho (up, down): 1.538E-04 0.000E+00 total cpu time spent up to now is 193.7 secs total energy = -423.98443636 Ry Harris-Foulkes estimate = -423.98478059 Ry estimated scf accuracy < 0.02801659 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-05, avg # of iterations = 4.3 negative rho (up, down): 1.769E-04 0.000E+00 total cpu time spent up to now is 224.4 secs total energy = -423.98988165 Ry Harris-Foulkes estimate = -423.99110837 Ry estimated scf accuracy < 0.01355182 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 4.3 negative rho (up, down): 2.082E-04 0.000E+00 total cpu time spent up to now is 249.3 secs total energy = -423.98827519 Ry Harris-Foulkes estimate = -423.99010697 Ry estimated scf accuracy < 0.01001499 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 1.7 negative rho (up, down): 2.100E-04 0.000E+00 total cpu time spent up to now is 271.0 secs total energy = -423.98835629 Ry Harris-Foulkes estimate = -423.98859209 Ry estimated scf accuracy < 0.00507487 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 7.05E-06, avg # of iterations = 2.5 negative rho (up, down): 2.094E-04 0.000E+00 total cpu time spent up to now is 293.8 secs total energy = -423.98845647 Ry Harris-Foulkes estimate = -423.98849170 Ry estimated scf accuracy < 0.00426964 Ry iteration # 11 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-06, avg # of iterations = 1.6 negative rho (up, down): 2.102E-04 0.000E+00 total cpu time spent up to now is 315.3 secs total energy = -423.98845931 Ry Harris-Foulkes estimate = -423.98853116 Ry estimated scf accuracy < 0.00366946 Ry iteration # 12 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 1.5 negative rho (up, down): 2.095E-04 0.000E+00 total cpu time spent up to now is 336.8 secs total energy = -423.98850641 Ry Harris-Foulkes estimate = -423.98851499 Ry estimated scf accuracy < 0.00325501 Ry iteration # 13 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-06, avg # of iterations = 1.0 negative rho (up, down): 2.097E-04 0.000E+00 total cpu time spent up to now is 357.7 secs total energy = -423.98849652 Ry Harris-Foulkes estimate = -423.98854360 Ry estimated scf accuracy < 0.00298807 Ry iteration # 14 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-06, avg # of iterations = 1.1 negative rho (up, down): 2.095E-04 0.000E+00 total cpu time spent up to now is 378.7 secs total energy = -423.98848981 Ry Harris-Foulkes estimate = -423.98852289 Ry estimated scf accuracy < 0.00273643 Ry iteration # 15 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-06, avg # of iterations = 1.1 negative rho (up, down): 2.095E-04 0.000E+00 total cpu time spent up to now is 400.2 secs total energy = -423.98772507 Ry Harris-Foulkes estimate = -423.98850685 Ry estimated scf accuracy < 0.00254341 Ry iteration # 16 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-06, avg # of iterations = 2.6 negative rho (up, down): 2.063E-04 0.000E+00 total cpu time spent up to now is 423.1 secs total energy = -423.98767392 Ry Harris-Foulkes estimate = -423.98783645 Ry estimated scf accuracy < 0.00077285 Ry iteration # 17 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 4.7 negative rho (up, down): 1.971E-04 0.000E+00 total cpu time spent up to now is 456.4 secs total energy = -423.98785664 Ry Harris-Foulkes estimate = -423.98788045 Ry estimated scf accuracy < 0.00005781 Ry iteration # 18 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-08, avg # of iterations = 3.7 negative rho (up, down): 1.946E-04 0.000E+00 total cpu time spent up to now is 483.0 secs total energy = -423.98786384 Ry Harris-Foulkes estimate = -423.98786575 Ry estimated scf accuracy < 0.00000557 Ry iteration # 19 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-09, avg # of iterations = 4.0 negative rho (up, down): 1.960E-04 0.000E+00 total cpu time spent up to now is 524.4 secs total energy = -423.98786854 Ry Harris-Foulkes estimate = -423.98787452 Ry estimated scf accuracy < 0.00001355 Ry iteration # 20 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-09, avg # of iterations = 4.1 negative rho (up, down): 1.920E-04 0.000E+00 total cpu time spent up to now is 555.9 secs total energy = -423.98787134 Ry Harris-Foulkes estimate = -423.98787039 Ry estimated scf accuracy < 0.00000115 Ry iteration # 21 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 3.0 negative rho (up, down): 1.927E-04 0.000E+00 total cpu time spent up to now is 589.5 secs total energy = -423.98787091 Ry Harris-Foulkes estimate = -423.98787211 Ry estimated scf accuracy < 0.00000601 Ry iteration # 22 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 1.0 negative rho (up, down): 1.919E-04 0.000E+00 total cpu time spent up to now is 610.4 secs total energy = -423.98787122 Ry Harris-Foulkes estimate = -423.98787098 Ry estimated scf accuracy < 0.00000357 Ry iteration # 23 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 1.0 negative rho (up, down): 1.929E-04 0.000E+00 total cpu time spent up to now is 631.3 secs total energy = -423.98786954 Ry Harris-Foulkes estimate = -423.98787124 Ry estimated scf accuracy < 0.00000394 Ry iteration # 24 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 3.2 negative rho (up, down): 1.936E-04 0.000E+00 total cpu time spent up to now is 665.5 secs total energy = -423.98787029 Ry Harris-Foulkes estimate = -423.98787030 Ry estimated scf accuracy < 0.00000012 Ry iteration # 25 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 3.8 negative rho (up, down): 1.939E-04 0.000E+00 total cpu time spent up to now is 697.1 secs total energy = -423.98787027 Ry Harris-Foulkes estimate = -423.98787033 Ry estimated scf accuracy < 0.00000016 Ry iteration # 26 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 1.0 negative rho (up, down): 1.940E-04 0.000E+00 total cpu time spent up to now is 718.0 secs total energy = -423.98787025 Ry Harris-Foulkes estimate = -423.98787028 Ry estimated scf accuracy < 0.00000004 Ry iteration # 27 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-11, avg # of iterations = 4.0 negative rho (up, down): 1.939E-04 0.000E+00 total cpu time spent up to now is 755.1 secs total energy = -423.98787028 Ry Harris-Foulkes estimate = -423.98787029 Ry estimated scf accuracy < 0.00000003 Ry iteration # 28 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-11, avg # of iterations = 1.0 negative rho (up, down): 1.939E-04 0.000E+00 total cpu time spent up to now is 776.0 secs total energy = -423.98787028 Ry Harris-Foulkes estimate = -423.98787029 Ry estimated scf accuracy < 0.00000001 Ry iteration # 29 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-11, avg # of iterations = 3.1 negative rho (up, down): 1.938E-04 0.000E+00 total cpu time spent up to now is 809.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11749 PWs) bands (ev): -94.9609 -94.9609 -94.9608 -94.9608 -94.9601 -94.9601 -94.9600 -94.9600 -20.7586 -20.7586 -20.7336 -20.7336 -17.1519 -17.1519 -17.1004 -17.1004 -15.2125 -15.2125 -15.2076 -15.2076 -15.1070 -15.1070 -15.1020 -15.1020 -4.6747 -4.6747 -4.6712 -4.6712 -4.3595 -4.3595 -4.1918 -4.1918 -4.1147 -4.1147 -3.9607 -3.9607 -3.8908 -3.8908 -3.6886 -3.6886 -2.0751 -2.0751 -1.7551 -1.7551 -1.7206 -1.7206 -1.2354 -1.2354 -1.2020 -1.2020 -1.0097 -1.0097 -0.9229 -0.9229 -0.8429 -0.8429 0.2572 0.2572 0.3192 0.3192 0.7729 0.7729 0.8050 0.8050 1.5960 1.5960 1.6252 1.6252 1.7122 1.7122 1.7564 1.7564 7.9324 7.9324 9.7754 9.7754 9.8383 9.8383 11.1279 11.1279 11.7332 11.7332 13.5877 13.5877 13.6680 13.6680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1779 ( 11713 PWs) bands (ev): -94.9609 -94.9609 -94.9608 -94.9608 -94.9601 -94.9601 -94.9600 -94.9600 -20.7524 -20.7524 -20.7399 -20.7399 -17.1390 -17.1390 -17.1133 -17.1133 -15.2113 -15.2113 -15.2089 -15.2089 -15.1058 -15.1058 -15.1032 -15.1032 -4.6726 -4.6726 -4.6712 -4.6712 -4.2422 -4.2422 -4.1481 -4.1481 -4.0634 -4.0634 -4.0134 -4.0134 -3.9532 -3.9532 -3.9005 -3.9005 -1.7594 -1.7594 -1.6380 -1.6380 -1.6038 -1.6038 -1.3837 -1.3837 -1.3520 -1.3520 -1.2342 -1.2342 -0.9080 -0.9080 -0.8741 -0.8741 0.4145 0.4145 0.4663 0.4663 0.6676 0.6676 0.7050 0.7050 1.6207 1.6207 1.6529 1.6529 1.6781 1.6781 1.7179 1.7179 8.3983 8.3983 9.4834 9.4834 9.8245 9.8245 10.0772 10.0772 13.0431 13.0431 13.8153 13.8153 13.8923 13.8923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1649-0.0253 ( 11765 PWs) bands (ev): -94.9609 -94.9609 -94.9608 -94.9608 -94.9601 -94.9601 -94.9601 -94.9601 -20.7553 -20.7553 -20.7332 -20.7332 -17.0789 -17.0789 -17.0347 -17.0347 -15.2841 -15.2841 -15.2830 -15.2830 -15.1535 -15.1535 -15.1509 -15.1509 -4.7315 -4.7315 -4.6705 -4.6705 -4.5417 -4.5417 -4.1045 -4.1045 -3.8888 -3.8888 -3.8615 -3.8615 -3.7010 -3.7010 -3.4665 -3.4665 -2.1830 -2.1830 -1.7808 -1.7808 -1.7453 -1.7453 -1.2702 -1.2702 -1.1335 -1.1335 -1.0484 -1.0484 -0.6290 -0.6290 -0.6179 -0.6179 0.1293 0.1293 0.2295 0.2295 0.5442 0.5442 0.6734 0.6734 1.4213 1.4213 1.5402 1.5402 1.5769 1.5769 1.6265 1.6265 8.2273 8.2273 9.6765 9.6765 9.8113 9.8113 11.1844 11.1844 11.9358 11.9358 13.6983 13.6983 13.9665 13.9665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1649 0.1526 ( 11744 PWs) bands (ev): -94.9608 -94.9608 -94.9608 -94.9608 -94.9601 -94.9601 -94.9601 -94.9601 -20.7512 -20.7512 -20.7373 -20.7373 -17.0704 -17.0704 -17.0432 -17.0432 -15.2846 -15.2846 -15.2825 -15.2825 -15.1537 -15.1537 -15.1507 -15.1507 -4.7412 -4.7412 -4.7127 -4.7127 -4.3838 -4.3838 -4.1124 -4.1124 -3.9889 -3.9889 -3.9002 -3.9002 -3.6705 -3.6705 -3.5437 -3.5437 -2.0238 -2.0238 -1.6976 -1.6976 -1.6473 -1.6473 -1.3264 -1.3264 -1.2374 -1.2374 -1.1809 -1.1809 -0.6513 -0.6513 -0.6355 -0.6355 0.2351 0.2351 0.2923 0.2923 0.4871 0.4871 0.6399 0.6399 1.4714 1.4714 1.5226 1.5226 1.5464 1.5464 1.6119 1.6119 8.5431 8.5431 9.6634 9.6634 9.7169 9.7169 10.2801 10.2801 12.8273 12.8273 13.9769 13.9769 14.1828 14.1828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1649-0.2033 ( 11746 PWs) bands (ev): -94.9608 -94.9608 -94.9608 -94.9608 -94.9601 -94.9601 -94.9601 -94.9601 -20.7484 -20.7484 -20.7402 -20.7402 -17.0653 -17.0653 -17.0482 -17.0482 -15.2842 -15.2842 -15.2829 -15.2829 -15.1546 -15.1546 -15.1498 -15.1498 -4.7495 -4.7495 -4.6911 -4.6911 -4.3653 -4.3653 -4.1104 -4.1104 -3.9942 -3.9942 -3.9471 -3.9471 -3.6619 -3.6619 -3.5669 -3.5669 -1.8488 -1.8488 -1.7813 -1.7813 -1.5595 -1.5595 -1.5096 -1.5096 -1.2273 -1.2273 -1.1668 -1.1668 -0.6531 -0.6531 -0.6449 -0.6449 0.2553 0.2553 0.4290 0.4290 0.4816 0.4816 0.5146 0.5146 1.4418 1.4418 1.5419 1.5419 1.5666 1.5666 1.5925 1.5925 8.7778 8.7778 9.4708 9.4708 9.7763 9.7763 10.0121 10.0121 13.2589 13.2589 13.7746 13.7746 14.1112 14.1112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.3299-0.0507 ( 11771 PWs) bands (ev): -94.9608 -94.9608 -94.9607 -94.9607 -94.9602 -94.9602 -94.9602 -94.9602 -20.7474 -20.7474 -20.7329 -20.7329 -16.8811 -16.8811 -16.8547 -16.8547 -15.4997 -15.4997 -15.4909 -15.4909 -15.2473 -15.2473 -15.2446 -15.2446 -4.7770 -4.7770 -4.7145 -4.7145 -4.4818 -4.4818 -3.9455 -3.9455 -3.8192 -3.8192 -3.6516 -3.6516 -3.0742 -3.0742 -2.8598 -2.8598 -2.3651 -2.3651 -1.9357 -1.9357 -1.8361 -1.8361 -1.4546 -1.4546 -1.0007 -1.0007 -0.8298 -0.8298 -0.3775 -0.3775 -0.3476 -0.3476 -0.1803 -0.1803 -0.1466 -0.1466 0.3305 0.3305 0.3686 0.3686 1.1832 1.1832 1.2991 1.2991 1.3567 1.3567 1.3958 1.3958 8.9937 8.9937 9.5590 9.5590 9.7423 9.7423 11.4137 11.4137 12.3484 12.3484 12.9368 12.9368 13.7137 13.7137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.3299 0.1272 ( 11786 PWs) bands (ev): -94.9608 -94.9608 -94.9607 -94.9607 -94.9602 -94.9602 -94.9602 -94.9602 -20.7460 -20.7460 -20.7343 -20.7343 -16.8756 -16.8756 -16.8603 -16.8603 -15.5012 -15.5012 -15.4893 -15.4893 -15.2515 -15.2515 -15.2404 -15.2404 -4.8420 -4.8420 -4.6917 -4.6917 -4.3069 -4.3069 -4.1338 -4.1338 -3.7874 -3.7874 -3.6684 -3.6684 -3.0184 -3.0184 -2.9489 -2.9489 -2.3380 -2.3380 -1.8111 -1.8111 -1.7144 -1.7144 -1.3673 -1.3673 -1.2707 -1.2707 -0.8598 -0.8598 -0.4680 -0.4680 -0.3391 -0.3391 -0.1902 -0.1902 -0.1456 -0.1456 0.3530 0.3530 0.4348 0.4348 1.2155 1.2155 1.2596 1.2596 1.3582 1.3582 1.4159 1.4159 9.1403 9.1403 9.5606 9.5606 9.7444 9.7444 10.8616 10.8616 12.7991 12.7991 13.2180 13.2180 13.6690 13.6690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.3299-0.2286 ( 11774 PWs) bands (ev): -94.9607 -94.9607 -94.9607 -94.9607 -94.9602 -94.9602 -94.9602 -94.9602 -20.7415 -20.7415 -20.7388 -20.7388 -16.8734 -16.8734 -16.8623 -16.8623 -15.4974 -15.4974 -15.4933 -15.4933 -15.2510 -15.2510 -15.2408 -15.2408 -4.8425 -4.8425 -4.6046 -4.6046 -4.4452 -4.4452 -4.0712 -4.0712 -3.7676 -3.7676 -3.7286 -3.7286 -3.0549 -3.0549 -2.9247 -2.9247 -2.1225 -2.1225 -1.9847 -1.9847 -1.6471 -1.6471 -1.5812 -1.5812 -1.1457 -1.1457 -0.9258 -0.9258 -0.3572 -0.3572 -0.2444 -0.2444 -0.1969 -0.1969 -0.1512 -0.1512 0.3246 0.3246 0.3809 0.3809 1.1630 1.1630 1.2540 1.2540 1.3511 1.3511 1.4476 1.4476 9.4442 9.4442 9.5282 9.5282 9.8484 9.8484 10.1802 10.1802 13.2723 13.2723 13.4342 13.4342 13.6312 13.6312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4948-0.0760 ( 11775 PWs) bands (ev): -94.9607 -94.9607 -94.9606 -94.9606 -94.9603 -94.9603 -94.9603 -94.9603 -20.7393 -20.7393 -20.7344 -20.7344 -16.6530 -16.6530 -16.6456 -16.6456 -15.7463 -15.7463 -15.7385 -15.7385 -15.3134 -15.3134 -15.3091 -15.3091 -4.8042 -4.8042 -4.7860 -4.7860 -4.2427 -4.2427 -4.0410 -4.0410 -3.2893 -3.2893 -3.2231 -3.2231 -2.6195 -2.6195 -2.5503 -2.5503 -2.2915 -2.2915 -2.1514 -2.1514 -2.0101 -2.0101 -1.8710 -1.8710 -1.0127 -1.0127 -0.9053 -0.9053 -0.8006 -0.8006 -0.5568 -0.5568 -0.2167 -0.2167 -0.1986 -0.1986 0.5118 0.5118 0.7027 0.7027 0.9378 0.9378 1.0202 1.0202 1.2103 1.2103 1.2600 1.2600 9.5557 9.5557 9.6497 9.6497 10.0531 10.0531 11.1562 11.1562 12.2715 12.2715 12.9413 12.9413 13.3218 13.3219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4948 0.1019 ( 11792 PWs) bands (ev): -94.9607 -94.9607 -94.9606 -94.9606 -94.9603 -94.9603 -94.9602 -94.9602 -20.7406 -20.7406 -20.7332 -20.7332 -16.6541 -16.6541 -16.6446 -16.6446 -15.7578 -15.7578 -15.7266 -15.7266 -15.3192 -15.3192 -15.3034 -15.3034 -4.9127 -4.9127 -4.6595 -4.6595 -4.1760 -4.1760 -4.1413 -4.1413 -3.3054 -3.3054 -3.2231 -3.2231 -2.7302 -2.7302 -2.4833 -2.4833 -2.3933 -2.3933 -1.9644 -1.9644 -1.8841 -1.8841 -1.5785 -1.5785 -1.2820 -1.2820 -1.2124 -1.2124 -0.8187 -0.8187 -0.4820 -0.4820 -0.3053 -0.3053 -0.0754 -0.0754 0.4877 0.4877 0.7116 0.7116 0.9527 0.9527 1.0605 1.0605 1.1357 1.1357 1.3571 1.3571 9.4268 9.4268 9.7566 9.7566 10.0821 10.0821 11.3863 11.3863 12.3544 12.3544 12.5229 12.5229 13.0147 13.0147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4948-0.2539 ( 11765 PWs) bands (ev): -94.9607 -94.9607 -94.9606 -94.9606 -94.9603 -94.9603 -94.9603 -94.9603 -20.7381 -20.7381 -20.7356 -20.7356 -16.6575 -16.6575 -16.6410 -16.6410 -15.7549 -15.7549 -15.7297 -15.7297 -15.3187 -15.3187 -15.3038 -15.3038 -4.9106 -4.9106 -4.6173 -4.6173 -4.3125 -4.3125 -4.0582 -4.0582 -3.2797 -3.2797 -3.2562 -3.2562 -2.7198 -2.7198 -2.4339 -2.4339 -2.3577 -2.3577 -2.0243 -2.0243 -1.9009 -1.9009 -1.6891 -1.6891 -1.3452 -1.3452 -0.9999 -0.9999 -0.7378 -0.7378 -0.6459 -0.6459 -0.2560 -0.2560 -0.0504 -0.0504 0.5651 0.5651 0.6404 0.6404 0.9057 0.9057 1.0344 1.0344 1.1425 1.1425 1.3804 1.3804 9.4634 9.4634 9.6906 9.6906 10.5755 10.5755 10.6312 10.6312 12.2142 12.2142 12.9398 12.9398 13.4140 13.4140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429-0.0824-0.0253 ( 11765 PWs) bands (ev): -94.9609 -94.9609 -94.9608 -94.9608 -94.9601 -94.9601 -94.9601 -94.9601 -20.7553 -20.7553 -20.7332 -20.7332 -17.0789 -17.0789 -17.0347 -17.0347 -15.2841 -15.2841 -15.2830 -15.2830 -15.1535 -15.1535 -15.1509 -15.1509 -4.7315 -4.7315 -4.6705 -4.6705 -4.5417 -4.5417 -4.1045 -4.1045 -3.8888 -3.8888 -3.8615 -3.8615 -3.7010 -3.7010 -3.4665 -3.4665 -2.1830 -2.1830 -1.7808 -1.7808 -1.7453 -1.7453 -1.2702 -1.2702 -1.1335 -1.1335 -1.0484 -1.0484 -0.6290 -0.6290 -0.6179 -0.6179 0.1293 0.1293 0.2295 0.2295 0.5442 0.5442 0.6733 0.6733 1.4214 1.4214 1.5402 1.5402 1.5769 1.5769 1.6265 1.6265 8.2273 8.2273 9.6765 9.6765 9.8113 9.8113 11.1844 11.1844 11.9358 11.9358 13.6983 13.6983 13.9665 13.9665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429-0.0824 0.1526 ( 11744 PWs) bands (ev): -94.9608 -94.9608 -94.9608 -94.9608 -94.9601 -94.9601 -94.9601 -94.9601 -20.7512 -20.7512 -20.7373 -20.7373 -17.0704 -17.0704 -17.0432 -17.0432 -15.2846 -15.2846 -15.2825 -15.2825 -15.1537 -15.1537 -15.1506 -15.1506 -4.7412 -4.7412 -4.7127 -4.7127 -4.3838 -4.3838 -4.1124 -4.1124 -3.9889 -3.9889 -3.9002 -3.9002 -3.6705 -3.6705 -3.5437 -3.5437 -2.0238 -2.0238 -1.6976 -1.6976 -1.6473 -1.6473 -1.3264 -1.3264 -1.2374 -1.2374 -1.1809 -1.1809 -0.6513 -0.6513 -0.6355 -0.6355 0.2351 0.2351 0.2923 0.2923 0.4871 0.4871 0.6398 0.6398 1.4714 1.4714 1.5227 1.5227 1.5464 1.5464 1.6119 1.6119 8.5431 8.5431 9.6634 9.6634 9.7169 9.7169 10.2801 10.2801 12.8273 12.8273 13.9769 13.9769 14.1828 14.1828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429-0.0824-0.2033 ( 11746 PWs) bands (ev): -94.9608 -94.9608 -94.9608 -94.9608 -94.9601 -94.9601 -94.9601 -94.9601 -20.7484 -20.7484 -20.7402 -20.7402 -17.0653 -17.0653 -17.0482 -17.0482 -15.2842 -15.2842 -15.2829 -15.2829 -15.1546 -15.1546 -15.1498 -15.1498 -4.7495 -4.7495 -4.6911 -4.6911 -4.3653 -4.3653 -4.1104 -4.1104 -3.9942 -3.9942 -3.9471 -3.9471 -3.6619 -3.6619 -3.5669 -3.5669 -1.8488 -1.8488 -1.7813 -1.7813 -1.5595 -1.5595 -1.5096 -1.5096 -1.2273 -1.2273 -1.1668 -1.1668 -0.6531 -0.6531 -0.6449 -0.6449 0.2553 0.2553 0.4290 0.4290 0.4816 0.4816 0.5146 0.5146 1.4419 1.4419 1.5419 1.5419 1.5666 1.5666 1.5925 1.5925 8.7778 8.7778 9.4708 9.4708 9.7763 9.7763 10.0121 10.0121 13.2589 13.2589 13.7746 13.7746 14.1112 14.1112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429 0.0825-0.0507 ( 11759 PWs) bands (ev): -94.9609 -94.9609 -94.9608 -94.9608 -94.9601 -94.9601 -94.9601 -94.9601 -20.7549 -20.7549 -20.7335 -20.7335 -17.0791 -17.0791 -17.0370 -17.0370 -15.2502 -15.2502 -15.2483 -15.2483 -15.1863 -15.1863 -15.1843 -15.1843 -4.7275 -4.7275 -4.7032 -4.7032 -4.5035 -4.5035 -4.1701 -4.1701 -3.9097 -3.9097 -3.8462 -3.8462 -3.6583 -3.6583 -3.4493 -3.4493 -2.1697 -2.1697 -1.7677 -1.7677 -1.7357 -1.7357 -1.2288 -1.2288 -1.1409 -1.1409 -1.0953 -1.0953 -0.6480 -0.6480 -0.6293 -0.6293 0.1288 0.1288 0.2281 0.2281 0.5382 0.5382 0.7133 0.7133 1.4043 1.4043 1.5256 1.5256 1.5659 1.5659 1.6478 1.6478 8.2549 8.2549 9.6764 9.6764 9.8092 9.8092 11.0103 11.0103 12.0947 12.0947 13.6347 13.6347 14.0747 14.0747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429 0.0825 0.1272 ( 11756 PWs) bands (ev): -94.9608 -94.9608 -94.9608 -94.9608 -94.9601 -94.9601 -94.9601 -94.9601 -20.7523 -20.7523 -20.7362 -20.7362 -17.0744 -17.0744 -17.0417 -17.0417 -15.2513 -15.2513 -15.2471 -15.2471 -15.1869 -15.1869 -15.1839 -15.1839 -4.7398 -4.7398 -4.6899 -4.6899 -4.4835 -4.4835 -4.1009 -4.1009 -3.9465 -3.9465 -3.9278 -3.9278 -3.6540 -3.6540 -3.4762 -3.4762 -2.0452 -2.0452 -1.7771 -1.7771 -1.6556 -1.6556 -1.3760 -1.3760 -1.1715 -1.1715 -1.0951 -1.0951 -0.6517 -0.6517 -0.6431 -0.6431 0.1661 0.1661 0.3618 0.3618 0.5075 0.5075 0.6275 0.6275 1.3897 1.3897 1.5435 1.5435 1.5783 1.5783 1.6183 1.6183 8.4414 8.4414 9.7061 9.7061 9.7175 9.7175 10.4599 10.4599 12.6571 12.6571 13.8921 13.8921 13.9413 13.9413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429 0.0825-0.2286 ( 11741 PWs) bands (ev): -94.9608 -94.9608 -94.9608 -94.9608 -94.9601 -94.9601 -94.9601 -94.9601 -20.7469 -20.7469 -20.7417 -20.7417 -17.0627 -17.0627 -17.0533 -17.0533 -15.2503 -15.2503 -15.2481 -15.2481 -15.1879 -15.1879 -15.1829 -15.1829 -4.7421 -4.7421 -4.7165 -4.7165 -4.2613 -4.2613 -4.2579 -4.2579 -3.9863 -3.9863 -3.9644 -3.9644 -3.5920 -3.5920 -3.5687 -3.5687 -1.8646 -1.8646 -1.6717 -1.6717 -1.6066 -1.6066 -1.4309 -1.4309 -1.2665 -1.2665 -1.2432 -1.2432 -0.6682 -0.6682 -0.6559 -0.6559 0.3319 0.3319 0.3405 0.3405 0.4494 0.4494 0.6021 0.6021 1.4466 1.4466 1.4768 1.4768 1.5760 1.5760 1.6202 1.6202 8.9148 8.9148 9.3445 9.3445 9.7876 9.7876 9.9405 9.9405 13.3068 13.3068 13.7879 13.7879 14.2139 14.2142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429 0.2474-0.0760 ( 11789 PWs) bands (ev): -94.9608 -94.9608 -94.9607 -94.9607 -94.9602 -94.9602 -94.9601 -94.9601 -20.7492 -20.7492 -20.7333 -20.7333 -16.9439 -16.9439 -16.9156 -16.9156 -15.3772 -15.3772 -15.3671 -15.3671 -15.2774 -15.2774 -15.2737 -15.2737 -4.7188 -4.7188 -4.6826 -4.6826 -4.5130 -4.5130 -4.0942 -4.0942 -3.8821 -3.8821 -3.7797 -3.7797 -3.1797 -3.1797 -3.0017 -3.0017 -2.2982 -2.2982 -1.8764 -1.8764 -1.7740 -1.7740 -1.3409 -1.3409 -1.1075 -1.1075 -0.9106 -0.9106 -0.3408 -0.3408 -0.3136 -0.3136 -0.2560 -0.2560 0.0158 0.0158 0.2073 0.2073 0.5883 0.5883 1.1935 1.1935 1.3349 1.3349 1.4537 1.4537 1.4721 1.4721 8.7988 8.7988 9.5824 9.5824 9.7665 9.7665 11.0883 11.0883 12.4633 12.4633 13.2245 13.2245 13.9577 13.9577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429 0.2474 0.1019 ( 11790 PWs) bands (ev): -94.9608 -94.9608 -94.9607 -94.9607 -94.9602 -94.9602 -94.9601 -94.9601 -20.7484 -20.7484 -20.7341 -20.7341 -16.9426 -16.9426 -16.9168 -16.9168 -15.3747 -15.3747 -15.3697 -15.3697 -15.2790 -15.2790 -15.2720 -15.2720 -4.7276 -4.7276 -4.6863 -4.6863 -4.4948 -4.4948 -4.0522 -4.0522 -3.9379 -3.9379 -3.7810 -3.7810 -3.1784 -3.1784 -3.0094 -3.0094 -2.2789 -2.2789 -1.8764 -1.8764 -1.7354 -1.7354 -1.3455 -1.3455 -1.1240 -1.1240 -0.9625 -0.9625 -0.3574 -0.3574 -0.3174 -0.3174 -0.2023 -0.2023 0.0124 0.0124 0.2262 0.2262 0.5706 0.5706 1.1976 1.1976 1.3436 1.3436 1.4337 1.4337 1.4776 1.4776 8.8521 8.8521 9.5957 9.5957 9.7368 9.7368 10.9313 10.9313 12.5921 12.5921 13.3063 13.3063 13.9429 13.9429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429 0.2474-0.2539 ( 11778 PWs) bands (ev): -94.9608 -94.9608 -94.9608 -94.9608 -94.9602 -94.9602 -94.9602 -94.9602 -20.7420 -20.7420 -20.7405 -20.7405 -16.9310 -16.9310 -16.9284 -16.9284 -15.3754 -15.3754 -15.3689 -15.3689 -15.2793 -15.2793 -15.2717 -15.2717 -4.7302 -4.7302 -4.7082 -4.7082 -4.2915 -4.2915 -4.2528 -4.2528 -3.8902 -3.8902 -3.8679 -3.8679 -3.1154 -3.1154 -3.1041 -3.1041 -1.9942 -1.9942 -1.9759 -1.9759 -1.5569 -1.5569 -1.5241 -1.5241 -1.1567 -1.1567 -1.0964 -1.0964 -0.3489 -0.3489 -0.3250 -0.3250 -0.1024 -0.1024 -0.0209 -0.0209 0.3721 0.3721 0.4171 0.4171 1.2664 1.2664 1.2710 1.2710 1.4470 1.4470 1.4705 1.4705 9.3831 9.3831 9.4800 9.4800 9.8513 9.8513 9.9258 9.9258 13.4326 13.4326 13.5144 13.5144 14.0421 14.0421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429 0.4124-0.1014 ( 11802 PWs) bands (ev): -94.9607 -94.9607 -94.9606 -94.9606 -94.9603 -94.9603 -94.9602 -94.9602 -20.7415 -20.7415 -20.7336 -20.7336 -16.7238 -16.7238 -16.7119 -16.7119 -15.6112 -15.6112 -15.6003 -15.6003 -15.3634 -15.3634 -15.3582 -15.3582 -4.6810 -4.6810 -4.5969 -4.5969 -4.4010 -4.4010 -3.9698 -3.9698 -3.7207 -3.7207 -3.4999 -3.4999 -2.6677 -2.6677 -2.5089 -2.5089 -2.4089 -2.4089 -2.1326 -2.1326 -1.9273 -1.9273 -1.6393 -1.6393 -0.9982 -0.9982 -0.9517 -0.9517 -0.6083 -0.6083 -0.5428 -0.5428 -0.2645 -0.2645 -0.0968 -0.0968 0.4082 0.4082 0.6225 0.6225 1.0274 1.0274 1.1263 1.1263 1.2382 1.2382 1.3192 1.3192 9.5058 9.5058 9.6868 9.6868 9.7578 9.7578 11.2599 11.2599 12.3915 12.3915 13.0395 13.0395 13.3727 13.3727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429 0.4124 0.0765 ( 11791 PWs) bands (ev): -94.9607 -94.9607 -94.9606 -94.9606 -94.9603 -94.9603 -94.9602 -94.9602 -20.7423 -20.7423 -20.7328 -20.7328 -16.7211 -16.7211 -16.7147 -16.7147 -15.6161 -15.6161 -15.5950 -15.5950 -15.3672 -15.3672 -15.3547 -15.3547 -4.7410 -4.7410 -4.5813 -4.5813 -4.2800 -4.2800 -4.0674 -4.0674 -3.7085 -3.7085 -3.4911 -3.4911 -2.6723 -2.6723 -2.5522 -2.5522 -2.4419 -2.4419 -2.0635 -2.0635 -1.8976 -1.8976 -1.4172 -1.4172 -1.2576 -1.2576 -0.9604 -0.9604 -0.6507 -0.6507 -0.5227 -0.5227 -0.2608 -0.2608 -0.1024 -0.1024 0.4133 0.4133 0.6457 0.6457 1.0585 1.0585 1.1219 1.1219 1.2281 1.2281 1.3308 1.3308 9.4737 9.4737 9.6738 9.6738 9.7488 9.7488 11.5004 11.5004 12.3734 12.3734 12.8390 12.8390 13.1737 13.1737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429 0.4124-0.2793 ( 11795 PWs) bands (ev): -94.9607 -94.9607 -94.9606 -94.9606 -94.9603 -94.9603 -94.9603 -94.9603 -20.7384 -20.7384 -20.7367 -20.7367 -16.7208 -16.7208 -16.7150 -16.7150 -15.6135 -15.6135 -15.5977 -15.5977 -15.3671 -15.3671 -15.3547 -15.3547 -4.7525 -4.7525 -4.4942 -4.4942 -4.3441 -4.3441 -4.1159 -4.1159 -3.6169 -3.6169 -3.5947 -3.5947 -2.6801 -2.6801 -2.5788 -2.5788 -2.3022 -2.3022 -2.0738 -2.0738 -1.7218 -1.7218 -1.6128 -1.6128 -1.2554 -1.2554 -1.0966 -1.0966 -0.6014 -0.6014 -0.4787 -0.4787 -0.2278 -0.2278 -0.0974 -0.0974 0.4981 0.4981 0.5324 0.5324 1.0115 1.0115 1.1238 1.1238 1.2568 1.2568 1.3456 1.3456 9.5195 9.5195 9.6295 9.6295 10.2883 10.2883 10.4603 10.4603 12.8147 12.8147 13.1796 13.1797 13.3387 13.3387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429-0.5773 0.0507 ( 11805 PWs) bands (ev): -94.9606 -94.9606 -94.9606 -94.9606 -94.9603 -94.9603 -94.9603 -94.9603 -20.7364 -20.7364 -20.7355 -20.7355 -16.5824 -16.5824 -16.5789 -16.5789 -15.7695 -15.7695 -15.7571 -15.7571 -15.3921 -15.3921 -15.3846 -15.3846 -4.6787 -4.6787 -4.6214 -4.6214 -4.1372 -4.1372 -4.1057 -4.1057 -3.1882 -3.1882 -3.1806 -3.1806 -2.6910 -2.6910 -2.6293 -2.6293 -2.3516 -2.3516 -2.3020 -2.3020 -2.0278 -2.0278 -1.9407 -1.9407 -1.0031 -1.0031 -0.9168 -0.9168 -0.8102 -0.8102 -0.6153 -0.6153 -0.2181 -0.2181 -0.2072 -0.2072 0.6620 0.6620 0.7901 0.7901 0.9593 0.9593 0.9745 0.9745 1.1692 1.1692 1.2135 1.2135 9.5871 9.5871 9.6345 9.6345 10.6314 10.6314 10.7696 10.7696 12.5330 12.5330 12.7138 12.7138 13.2224 13.2224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429-0.5773 0.2286 ( 11809 PWs) bands (ev): -94.9606 -94.9606 -94.9606 -94.9606 -94.9604 -94.9604 -94.9603 -94.9603 -20.7377 -20.7377 -20.7342 -20.7342 -16.5866 -16.5866 -16.5747 -16.5747 -15.7753 -15.7753 -15.7513 -15.7513 -15.3945 -15.3945 -15.3822 -15.3822 -4.7543 -4.7543 -4.5050 -4.5050 -4.2157 -4.2157 -4.0733 -4.0733 -3.2299 -3.2299 -3.1356 -3.1356 -2.7755 -2.7755 -2.6352 -2.6352 -2.3589 -2.3589 -2.2319 -2.2319 -1.9854 -1.9854 -1.7589 -1.7589 -1.2102 -1.2102 -1.0714 -1.0714 -0.7233 -0.7233 -0.5161 -0.5161 -0.3543 -0.3543 -0.1072 -0.1072 0.6132 0.6132 0.8473 0.8473 0.9008 0.9008 1.0202 1.0202 1.1209 1.1209 1.2855 1.2855 9.5053 9.5053 9.7015 9.7015 10.5463 10.5463 11.0236 11.0236 12.3323 12.3323 12.7374 12.7374 13.0634 13.0634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429-0.5773-0.1272 ( 11805 PWs) bands (ev): -94.9606 -94.9606 -94.9606 -94.9606 -94.9604 -94.9604 -94.9603 -94.9603 -20.7381 -20.7381 -20.7337 -20.7337 -16.5883 -16.5883 -16.5730 -16.5730 -15.7807 -15.7807 -15.7455 -15.7455 -15.3960 -15.3960 -15.3810 -15.3810 -4.7772 -4.7772 -4.4465 -4.4465 -4.2625 -4.2625 -4.0673 -4.0673 -3.2318 -3.2318 -3.1347 -3.1347 -2.8176 -2.8176 -2.6398 -2.6398 -2.3817 -2.3817 -2.1850 -2.1850 -1.8561 -1.8561 -1.5942 -1.5942 -1.4113 -1.4113 -1.2494 -1.2494 -0.6641 -0.6641 -0.4999 -0.4999 -0.2893 -0.2893 -0.1462 -0.1462 0.5655 0.5655 0.8578 0.8578 0.9650 0.9650 1.0054 1.0054 1.1081 1.1081 1.2999 1.2999 9.4756 9.4756 9.7192 9.7192 10.5310 10.5310 11.2002 11.2002 12.2098 12.2098 12.5728 12.5728 13.1054 13.1054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429-0.4123 0.0253 ( 11809 PWs) bands (ev): -94.9607 -94.9607 -94.9606 -94.9606 -94.9603 -94.9603 -94.9602 -94.9602 -20.7425 -20.7425 -20.7327 -20.7327 -16.7185 -16.7185 -16.7065 -16.7065 -15.6479 -15.6479 -15.6288 -15.6288 -15.3369 -15.3369 -15.3298 -15.3298 -4.6610 -4.6610 -4.6490 -4.6490 -4.3502 -4.3502 -3.9673 -3.9673 -3.6827 -3.6827 -3.4512 -3.4512 -2.7224 -2.7224 -2.5893 -2.5893 -2.4614 -2.4614 -2.1072 -2.1072 -1.9625 -1.9625 -1.5667 -1.5667 -1.0942 -1.0942 -0.8690 -0.8690 -0.6483 -0.6483 -0.5102 -0.5102 -0.2566 -0.2566 -0.0635 -0.0635 0.3619 0.3619 0.6289 0.6289 1.1136 1.1136 1.1555 1.1555 1.2043 1.2043 1.2725 1.2725 9.5196 9.5196 9.6068 9.6068 9.7275 9.7275 11.7124 11.7124 12.1278 12.1278 12.8330 12.8330 13.2781 13.2781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429-0.4123 0.2033 ( 11782 PWs) bands (ev): -94.9607 -94.9607 -94.9607 -94.9607 -94.9603 -94.9603 -94.9602 -94.9602 -20.7390 -20.7390 -20.7363 -20.7363 -16.7176 -16.7176 -16.7074 -16.7074 -15.6397 -15.6397 -15.6373 -15.6373 -15.3369 -15.3369 -15.3295 -15.3295 -4.7293 -4.7293 -4.4716 -4.4716 -4.4391 -4.4391 -4.0253 -4.0253 -3.6205 -3.6205 -3.5279 -3.5279 -2.7452 -2.7452 -2.6120 -2.6120 -2.2556 -2.2556 -2.2119 -2.2119 -1.7788 -1.7788 -1.6728 -1.6728 -1.1617 -1.1617 -0.9706 -0.9706 -0.5795 -0.5795 -0.5165 -0.5165 -0.2272 -0.2272 -0.0597 -0.0597 0.4303 0.4303 0.5397 0.5397 1.0608 1.0608 1.1374 1.1374 1.2201 1.2201 1.3346 1.3346 9.5754 9.5754 9.5772 9.5772 10.0949 10.0949 10.6979 10.6979 12.6181 12.6181 13.3220 13.3220 13.3935 13.3935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429-0.4123-0.1526 ( 11789 PWs) bands (ev): -94.9607 -94.9607 -94.9606 -94.9606 -94.9603 -94.9603 -94.9602 -94.9602 -20.7411 -20.7411 -20.7341 -20.7341 -16.7139 -16.7139 -16.7112 -16.7112 -15.6490 -15.6490 -15.6277 -15.6277 -15.3383 -15.3383 -15.3283 -15.3283 -4.7510 -4.7510 -4.5561 -4.5561 -4.2018 -4.2018 -4.1690 -4.1690 -3.6299 -3.6299 -3.4988 -3.4988 -2.7217 -2.7217 -2.6443 -2.6443 -2.4162 -2.4162 -2.0403 -2.0403 -1.7880 -1.7880 -1.4866 -1.4866 -1.2923 -1.2923 -1.0373 -1.0373 -0.6505 -0.6505 -0.4841 -0.4841 -0.1962 -0.1962 -0.0856 -0.0856 0.4115 0.4115 0.5794 0.5794 1.0705 1.0705 1.1602 1.1602 1.2536 1.2536 1.2971 1.2971 9.4599 9.4599 9.7130 9.7130 9.8974 9.8974 11.0237 11.0237 12.7805 12.7805 12.9441 12.9441 13.1225 13.1225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429-0.2474 0.0000 ( 11786 PWs) bands (ev): -94.9608 -94.9608 -94.9607 -94.9607 -94.9602 -94.9602 -94.9601 -94.9601 -20.7500 -20.7500 -20.7326 -20.7326 -16.9421 -16.9421 -16.9098 -16.9098 -15.4330 -15.4330 -15.4238 -15.4238 -15.2233 -15.2233 -15.2223 -15.2223 -4.7182 -4.7182 -4.6575 -4.6575 -4.5430 -4.5430 -4.0246 -4.0246 -3.8729 -3.8729 -3.7397 -3.7397 -3.2488 -3.2488 -3.0456 -3.0456 -2.3478 -2.3478 -1.8804 -1.8804 -1.7957 -1.7957 -1.2765 -1.2765 -1.1736 -1.1736 -0.8802 -0.8802 -0.2900 -0.2900 -0.2806 -0.2806 -0.2698 -0.2698 0.0265 0.0265 0.1525 0.1525 0.5672 0.5672 1.2428 1.2428 1.3963 1.3963 1.4191 1.4191 1.4342 1.4342 8.7305 8.7305 9.5654 9.5654 9.7821 9.7821 11.5376 11.5376 12.0283 12.0283 13.2002 13.2002 13.9481 13.9481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429-0.2474 0.1779 ( 11784 PWs) bands (ev): -94.9608 -94.9608 -94.9608 -94.9608 -94.9602 -94.9602 -94.9601 -94.9601 -20.7457 -20.7457 -20.7370 -20.7370 -16.9340 -16.9340 -16.9178 -16.9178 -15.4308 -15.4308 -15.4262 -15.4262 -15.2230 -15.2230 -15.2225 -15.2225 -4.7222 -4.7222 -4.7031 -4.7031 -4.3826 -4.3826 -4.1097 -4.1097 -3.9044 -3.9044 -3.8026 -3.8026 -3.2124 -3.2124 -3.1171 -3.1171 -2.1454 -2.1454 -1.9032 -1.9032 -1.6430 -1.6430 -1.4707 -1.4707 -1.1188 -1.1188 -1.0345 -1.0345 -0.3171 -0.3171 -0.2953 -0.2953 -0.1395 -0.1395 -0.0286 -0.0286 0.2701 0.2701 0.4641 0.4641 1.2884 1.2884 1.3583 1.3583 1.4217 1.4217 1.4286 1.4286 9.0981 9.0981 9.6418 9.6418 9.6737 9.6737 10.3671 10.3671 13.0986 13.0986 13.6503 13.6503 13.8209 13.8209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1429-0.2474-0.1779 ( 11784 PWs) bands (ev): -94.9608 -94.9608 -94.9608 -94.9608 -94.9602 -94.9602 -94.9601 -94.9601 -20.7457 -20.7457 -20.7370 -20.7370 -16.9340 -16.9340 -16.9178 -16.9178 -15.4308 -15.4308 -15.4262 -15.4262 -15.2230 -15.2230 -15.2225 -15.2225 -4.7223 -4.7223 -4.7031 -4.7031 -4.3826 -4.3826 -4.1097 -4.1097 -3.9044 -3.9044 -3.8026 -3.8026 -3.2124 -3.2124 -3.1171 -3.1171 -2.1454 -2.1454 -1.9032 -1.9032 -1.6430 -1.6430 -1.4708 -1.4708 -1.1188 -1.1188 -1.0345 -1.0345 -0.3170 -0.3170 -0.2953 -0.2953 -0.1395 -0.1395 -0.0286 -0.0286 0.2701 0.2701 0.4641 0.4641 1.2884 1.2884 1.3583 1.3583 1.4217 1.4217 1.4286 1.4286 9.0981 9.0981 9.6418 9.6418 9.6737 9.6737 10.3671 10.3671 13.0986 13.0986 13.6503 13.6503 13.8209 13.8209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857-0.1649-0.0507 ( 11771 PWs) bands (ev): -94.9608 -94.9608 -94.9607 -94.9607 -94.9602 -94.9602 -94.9602 -94.9602 -20.7474 -20.7474 -20.7329 -20.7329 -16.8811 -16.8811 -16.8547 -16.8547 -15.4997 -15.4997 -15.4909 -15.4909 -15.2473 -15.2473 -15.2446 -15.2446 -4.7770 -4.7770 -4.7145 -4.7145 -4.4818 -4.4818 -3.9455 -3.9455 -3.8192 -3.8192 -3.6516 -3.6516 -3.0742 -3.0742 -2.8598 -2.8598 -2.3651 -2.3651 -1.9357 -1.9357 -1.8361 -1.8361 -1.4546 -1.4546 -1.0007 -1.0007 -0.8298 -0.8298 -0.3775 -0.3775 -0.3475 -0.3475 -0.1803 -0.1803 -0.1466 -0.1466 0.3305 0.3305 0.3686 0.3686 1.1832 1.1832 1.2991 1.2991 1.3567 1.3567 1.3958 1.3958 8.9937 8.9937 9.5590 9.5590 9.7423 9.7423 11.4137 11.4137 12.3484 12.3484 12.9368 12.9368 13.7137 13.7137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857-0.1649 0.1272 ( 11786 PWs) bands (ev): -94.9608 -94.9608 -94.9607 -94.9607 -94.9602 -94.9602 -94.9602 -94.9602 -20.7460 -20.7460 -20.7343 -20.7343 -16.8756 -16.8756 -16.8603 -16.8603 -15.5012 -15.5012 -15.4893 -15.4893 -15.2515 -15.2515 -15.2404 -15.2404 -4.8420 -4.8420 -4.6917 -4.6917 -4.3069 -4.3069 -4.1338 -4.1338 -3.7874 -3.7874 -3.6684 -3.6684 -3.0184 -3.0184 -2.9489 -2.9489 -2.3380 -2.3380 -1.8111 -1.8111 -1.7144 -1.7144 -1.3673 -1.3673 -1.2707 -1.2707 -0.8598 -0.8598 -0.4680 -0.4680 -0.3391 -0.3391 -0.1901 -0.1901 -0.1456 -0.1456 0.3530 0.3530 0.4347 0.4347 1.2155 1.2155 1.2596 1.2596 1.3582 1.3582 1.4159 1.4159 9.1403 9.1403 9.5606 9.5606 9.7444 9.7444 10.8616 10.8616 12.7991 12.7991 13.2180 13.2180 13.6690 13.6690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857-0.1649-0.2286 ( 11774 PWs) bands (ev): -94.9607 -94.9607 -94.9607 -94.9607 -94.9602 -94.9602 -94.9602 -94.9602 -20.7415 -20.7415 -20.7388 -20.7388 -16.8734 -16.8734 -16.8623 -16.8623 -15.4974 -15.4974 -15.4933 -15.4933 -15.2510 -15.2510 -15.2408 -15.2408 -4.8425 -4.8425 -4.6046 -4.6046 -4.4452 -4.4452 -4.0712 -4.0712 -3.7676 -3.7676 -3.7286 -3.7286 -3.0549 -3.0549 -2.9247 -2.9247 -2.1225 -2.1225 -1.9847 -1.9847 -1.6471 -1.6471 -1.5812 -1.5812 -1.1457 -1.1457 -0.9258 -0.9258 -0.3572 -0.3572 -0.2444 -0.2444 -0.1968 -0.1968 -0.1512 -0.1512 0.3246 0.3246 0.3809 0.3809 1.1630 1.1630 1.2540 1.2540 1.3511 1.3511 1.4476 1.4476 9.4442 9.4442 9.5282 9.5282 9.8484 9.8484 10.1802 10.1802 13.2723 13.2723 13.4342 13.4342 13.6312 13.6312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857 0.0001-0.0760 ( 11789 PWs) bands (ev): -94.9608 -94.9608 -94.9607 -94.9607 -94.9602 -94.9602 -94.9601 -94.9601 -20.7492 -20.7492 -20.7333 -20.7333 -16.9439 -16.9439 -16.9156 -16.9156 -15.3773 -15.3773 -15.3671 -15.3671 -15.2774 -15.2774 -15.2737 -15.2737 -4.7188 -4.7188 -4.6826 -4.6826 -4.5130 -4.5130 -4.0942 -4.0942 -3.8820 -3.8820 -3.7797 -3.7797 -3.1797 -3.1797 -3.0017 -3.0017 -2.2982 -2.2982 -1.8764 -1.8764 -1.7740 -1.7740 -1.3409 -1.3409 -1.1075 -1.1075 -0.9106 -0.9106 -0.3408 -0.3408 -0.3136 -0.3136 -0.2560 -0.2560 0.0158 0.0158 0.2073 0.2073 0.5883 0.5883 1.1936 1.1936 1.3349 1.3349 1.4537 1.4537 1.4721 1.4721 8.7988 8.7988 9.5824 9.5824 9.7665 9.7665 11.0883 11.0883 12.4633 12.4633 13.2245 13.2245 13.9577 13.9577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857 0.0001 0.1019 ( 11790 PWs) bands (ev): -94.9608 -94.9608 -94.9607 -94.9607 -94.9602 -94.9602 -94.9601 -94.9601 -20.7484 -20.7484 -20.7341 -20.7341 -16.9426 -16.9426 -16.9168 -16.9168 -15.3747 -15.3747 -15.3697 -15.3697 -15.2790 -15.2790 -15.2720 -15.2720 -4.7276 -4.7276 -4.6863 -4.6863 -4.4948 -4.4948 -4.0522 -4.0522 -3.9379 -3.9379 -3.7810 -3.7810 -3.1784 -3.1784 -3.0094 -3.0094 -2.2789 -2.2789 -1.8764 -1.8764 -1.7354 -1.7354 -1.3455 -1.3455 -1.1240 -1.1240 -0.9625 -0.9625 -0.3574 -0.3574 -0.3173 -0.3173 -0.2023 -0.2023 0.0124 0.0124 0.2262 0.2262 0.5705 0.5705 1.1976 1.1976 1.3437 1.3437 1.4336 1.4336 1.4776 1.4776 8.8521 8.8521 9.5957 9.5957 9.7368 9.7368 10.9313 10.9313 12.5921 12.5921 13.3063 13.3063 13.9429 13.9429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857 0.0001-0.2539 ( 11778 PWs) bands (ev): -94.9608 -94.9608 -94.9608 -94.9608 -94.9602 -94.9602 -94.9602 -94.9602 -20.7420 -20.7420 -20.7405 -20.7405 -16.9310 -16.9310 -16.9284 -16.9284 -15.3754 -15.3754 -15.3690 -15.3690 -15.2793 -15.2793 -15.2717 -15.2717 -4.7302 -4.7302 -4.7082 -4.7082 -4.2915 -4.2915 -4.2528 -4.2528 -3.8902 -3.8902 -3.8679 -3.8679 -3.1154 -3.1154 -3.1041 -3.1041 -1.9942 -1.9942 -1.9759 -1.9759 -1.5569 -1.5569 -1.5241 -1.5241 -1.1567 -1.1567 -1.0964 -1.0964 -0.3489 -0.3489 -0.3250 -0.3250 -0.1024 -0.1024 -0.0209 -0.0209 0.3721 0.3721 0.4171 0.4171 1.2665 1.2665 1.2710 1.2710 1.4470 1.4470 1.4705 1.4705 9.3831 9.3831 9.4800 9.4800 9.8513 9.8513 9.9258 9.9258 13.4326 13.4326 13.5144 13.5144 14.0421 14.0421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857 0.1650-0.1014 ( 11782 PWs) bands (ev): -94.9607 -94.9607 -94.9607 -94.9607 -94.9602 -94.9602 -94.9602 -94.9602 -20.7467 -20.7467 -20.7333 -20.7333 -16.8830 -16.8830 -16.8655 -16.8655 -15.4290 -15.4290 -15.4142 -15.4142 -15.3190 -15.3190 -15.3083 -15.3083 -4.8432 -4.8432 -4.7338 -4.7338 -4.3618 -4.3618 -4.1517 -4.1517 -3.7308 -3.7308 -3.6425 -3.6425 -2.9843 -2.9843 -2.9002 -2.9002 -2.3368 -2.3368 -1.8347 -1.8347 -1.7588 -1.7588 -1.3245 -1.3245 -1.2516 -1.2516 -0.8070 -0.8070 -0.4996 -0.4996 -0.3762 -0.3762 -0.2610 -0.2610 -0.1374 -0.1374 0.3780 0.3780 0.4935 0.4935 1.2004 1.2004 1.2164 1.2164 1.3889 1.3889 1.4052 1.4052 9.0732 9.0732 9.5463 9.5463 9.7777 9.7777 11.0057 11.0057 12.6761 12.6761 13.0474 13.0474 13.7114 13.7114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857 0.1650 0.0765 ( 11769 PWs) bands (ev): -94.9608 -94.9608 -94.9607 -94.9607 -94.9603 -94.9603 -94.9602 -94.9602 -20.7467 -20.7467 -20.7333 -20.7333 -16.8865 -16.8865 -16.8619 -16.8619 -15.4260 -15.4260 -15.4176 -15.4176 -15.3141 -15.3141 -15.3130 -15.3130 -4.8068 -4.8068 -4.7124 -4.7124 -4.5299 -4.5299 -3.9790 -3.9790 -3.7772 -3.7772 -3.6328 -3.6328 -3.0409 -3.0409 -2.8190 -2.8190 -2.3401 -2.3401 -1.9529 -1.9529 -1.8128 -1.8128 -1.4427 -1.4427 -0.9881 -0.9881 -0.8900 -0.8900 -0.3989 -0.3989 -0.3592 -0.3592 -0.1918 -0.1918 -0.1508 -0.1508 0.3789 0.3789 0.4064 0.4064 1.1286 1.1286 1.2980 1.2980 1.3749 1.3749 1.3833 1.3833 9.0234 9.0234 9.5765 9.5765 9.7190 9.7190 11.2608 11.2608 12.4643 12.4643 12.9292 12.9292 13.6988 13.6988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857 0.1650-0.2793 ( 11773 PWs) bands (ev): -94.9607 -94.9607 -94.9607 -94.9607 -94.9602 -94.9602 -94.9602 -94.9602 -20.7401 -20.7401 -20.7400 -20.7400 -16.8778 -16.8778 -16.8706 -16.8706 -15.4250 -15.4250 -15.4185 -15.4185 -15.3195 -15.3195 -15.3077 -15.3077 -4.8574 -4.8574 -4.6524 -4.6524 -4.4433 -4.4433 -4.1254 -4.1254 -3.7323 -3.7323 -3.6971 -3.6971 -3.0135 -3.0135 -2.8935 -2.8935 -2.1147 -2.1147 -1.9334 -1.9334 -1.6595 -1.6595 -1.5301 -1.5301 -1.2459 -1.2459 -0.9152 -0.9152 -0.3676 -0.3676 -0.3006 -0.3006 -0.2285 -0.2285 -0.1357 -0.1357 0.3550 0.3550 0.4519 0.4519 1.1164 1.1164 1.2535 1.2535 1.3960 1.3960 1.4082 1.4082 9.4699 9.4699 9.5299 9.5299 9.9131 9.9131 10.0616 10.0616 13.3310 13.3310 13.3635 13.3635 13.6500 13.6500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857 0.3299-0.1267 ( 11796 PWs) bands (ev): -94.9607 -94.9607 -94.9606 -94.9606 -94.9603 -94.9603 -94.9603 -94.9603 -20.7416 -20.7416 -20.7333 -20.7333 -16.7256 -16.7256 -16.7233 -16.7233 -15.5610 -15.5610 -15.5354 -15.5354 -15.4172 -15.4172 -15.4067 -15.4067 -4.7602 -4.7602 -4.5916 -4.5916 -4.2590 -4.2590 -4.1801 -4.1801 -3.6195 -3.6195 -3.4729 -3.4729 -2.6637 -2.6637 -2.5574 -2.5574 -2.3850 -2.3850 -2.0431 -2.0431 -1.8496 -1.8496 -1.4432 -1.4432 -1.2662 -1.2662 -1.0577 -1.0577 -0.6725 -0.6725 -0.4933 -0.4933 -0.2628 -0.2628 -0.1082 -0.1082 0.4475 0.4475 0.6449 0.6449 1.0563 1.0563 1.1117 1.1117 1.2474 1.2474 1.3131 1.3131 9.4328 9.4328 9.7480 9.7480 9.8337 9.8337 11.1284 11.1284 12.6515 12.6515 12.9563 12.9563 13.1200 13.1200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857 0.3299 0.0512 ( 11805 PWs) bands (ev): -94.9607 -94.9607 -94.9606 -94.9606 -94.9603 -94.9603 -94.9603 -94.9603 -20.7421 -20.7421 -20.7328 -20.7328 -16.7299 -16.7299 -16.7189 -16.7189 -15.5575 -15.5575 -15.5395 -15.5395 -15.4142 -15.4142 -15.4093 -15.4093 -4.6782 -4.6782 -4.6639 -4.6639 -4.3993 -4.3993 -3.9963 -3.9963 -3.6711 -3.6711 -3.4387 -3.4387 -2.6501 -2.6501 -2.5213 -2.5213 -2.4304 -2.4304 -2.1087 -2.1087 -1.9649 -1.9649 -1.5504 -1.5504 -1.0656 -1.0656 -0.9315 -0.9315 -0.6854 -0.6854 -0.5018 -0.5018 -0.2766 -0.2766 -0.1083 -0.1083 0.4145 0.4145 0.6714 0.6714 1.0522 1.0522 1.1274 1.1274 1.2198 1.2198 1.2924 1.2924 9.5275 9.5275 9.6147 9.6147 9.7207 9.7207 11.5897 11.5897 12.1869 12.1869 12.8473 12.8473 13.3563 13.3563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857 0.3299-0.3046 ( 11782 PWs) bands (ev): -94.9606 -94.9606 -94.9606 -94.9606 -94.9603 -94.9603 -94.9603 -94.9603 -20.7379 -20.7379 -20.7370 -20.7370 -16.7288 -16.7288 -16.7200 -16.7200 -15.5523 -15.5523 -15.5448 -15.5448 -15.4163 -15.4163 -15.4070 -15.4070 -4.7479 -4.7479 -4.5039 -4.5039 -4.4528 -4.4528 -4.0816 -4.0816 -3.5953 -3.5953 -3.5241 -3.5241 -2.6815 -2.6815 -2.5435 -2.5435 -2.2247 -2.2247 -2.1648 -2.1648 -1.7524 -1.7524 -1.6437 -1.6437 -1.2838 -1.2838 -0.9927 -0.9927 -0.5841 -0.5841 -0.5329 -0.5329 -0.2295 -0.2295 -0.1036 -0.1036 0.4926 0.4926 0.5728 0.5728 1.0257 1.0257 1.1017 1.1017 1.2779 1.2779 1.3017 1.3017 9.5393 9.5393 9.6162 9.6162 10.1655 10.1655 10.5807 10.5807 12.6930 12.6930 13.3084 13.3084 13.4394 13.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857-0.6597 0.0253 ( 11797 PWs) bands (ev): -94.9605 -94.9605 -94.9605 -94.9605 -94.9604 -94.9604 -94.9604 -94.9604 -20.7367 -20.7367 -20.7342 -20.7342 -16.5677 -16.5677 -16.5649 -16.5649 -15.6497 -15.6497 -15.6391 -15.6391 -15.5424 -15.5424 -15.5316 -15.5316 -4.4835 -4.4835 -4.4297 -4.4297 -4.1458 -4.1458 -4.0667 -4.0667 -3.4408 -3.4408 -3.2658 -3.2658 -2.7519 -2.7519 -2.6897 -2.6897 -2.4741 -2.4741 -2.4197 -2.4197 -1.8731 -1.8731 -1.7461 -1.7461 -1.1821 -1.1821 -1.1062 -1.1062 -0.6122 -0.6122 -0.4557 -0.4557 -0.3185 -0.3185 -0.2329 -0.2329 0.6882 0.6882 0.8582 0.8582 0.9816 0.9816 1.0081 1.0081 1.1825 1.1825 1.2047 1.2047 9.5612 9.5612 9.6721 9.6721 10.5872 10.5872 11.0709 11.0709 12.5173 12.5173 12.7993 12.7993 13.0429 13.0429 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2857-0.6597 0.2033 ( 11806 PWs) bands (ev): -94.9606 -94.9606 -94.9605 -94.9605 -94.9604 -94.9604 -94.9604 -94.9604 -20.7373 -20.7373 -20.7336 -20.7336 -16.5677 -16.5677 -16.5649 -16.5649 -15.6566 -15.6566 -15.6314 -15.6314 -15.5442 -15.5442 -15.5306 -15.5306 -4.5019 -4.5019 -4.4123 -4.4123 -4.1640 -4.1640 -4.0291 -4.0291 -3.4904 -3.4904 -3.2085 -3.2085 -2.7764 -2.7764 -2.6488 -2.6488 -2.5356 -2.5356 -2.3663 -2.3663 -2.0168 -2.0168 -1.7388 -1.7388 -1.1153 -1.1153 -0.8806 -0.8806 -0.7594 -0.7594 -0.5940 -0.5940 -0.2598 -0.2598 -0.1695 -0.1695 0.6124 0.6124 0.8854 0.8854 1.0201 1.0201 1.0499 1.0499 1.1497 1.1497 1.1802 1.1802 9.5601 9.5601 9.6935 9.6935 10.4205 10.4205 11.2256 11.2256 12.6531 12.6531 12.8787 12.8787 12.9599 12.9599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857-0.6597-0.1526 ( 11792 PWs) bands (ev): -94.9606 -94.9606 -94.9605 -94.9605 -94.9604 -94.9604 -94.9604 -94.9604 -20.7361 -20.7361 -20.7349 -20.7349 -16.5671 -16.5671 -16.5656 -16.5656 -15.6550 -15.6550 -15.6319 -15.6319 -15.5482 -15.5482 -15.5276 -15.5276 -4.4784 -4.4784 -4.4365 -4.4365 -4.1353 -4.1353 -4.0779 -4.0779 -3.4071 -3.4071 -3.3075 -3.3075 -2.7342 -2.7342 -2.7111 -2.7111 -2.4943 -2.4943 -2.4053 -2.4053 -1.7890 -1.7890 -1.7296 -1.7296 -1.2836 -1.2836 -1.1431 -1.1431 -0.5049 -0.5049 -0.4402 -0.4402 -0.3392 -0.3392 -0.2857 -0.2857 0.7023 0.7023 0.8846 0.8846 0.9321 0.9321 1.0033 1.0033 1.1782 1.1782 1.2315 1.2315 9.6004 9.6004 9.6267 9.6267 10.6627 10.6627 10.9988 10.9988 12.5352 12.5352 12.7118 12.7118 13.1869 13.1869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857-0.4948 0.0000 ( 11808 PWs) bands (ev): -94.9606 -94.9606 -94.9605 -94.9605 -94.9604 -94.9604 -94.9603 -94.9603 -20.7373 -20.7373 -20.7338 -20.7338 -16.5588 -16.5588 -16.5562 -16.5562 -15.7239 -15.7239 -15.6943 -15.6943 -15.4905 -15.4905 -15.4713 -15.4713 -4.4892 -4.4892 -4.4218 -4.4218 -4.1429 -4.1429 -3.9995 -3.9995 -3.4670 -3.4670 -3.1933 -3.1933 -2.8601 -2.8601 -2.7135 -2.7135 -2.5346 -2.5346 -2.3543 -2.3543 -2.0135 -2.0135 -1.7403 -1.7403 -1.1712 -1.1712 -0.7971 -0.7971 -0.7641 -0.7641 -0.5919 -0.5919 -0.2307 -0.2307 -0.1719 -0.1719 0.5640 0.5640 0.9617 0.9617 0.9785 0.9785 1.1125 1.1125 1.1224 1.1224 1.1419 1.1419 9.5732 9.5732 9.6794 9.6794 10.4219 10.4219 11.2430 11.2430 12.6609 12.6609 12.7311 12.7311 13.0325 13.0327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857-0.4948 0.1779 ( 11798 PWs) bands (ev): -94.9606 -94.9606 -94.9606 -94.9606 -94.9604 -94.9604 -94.9603 -94.9603 -20.7364 -20.7364 -20.7346 -20.7346 -16.5582 -16.5582 -16.5569 -16.5569 -15.7169 -15.7169 -15.7021 -15.7021 -15.4852 -15.4852 -15.4756 -15.4756 -4.4743 -4.4743 -4.4386 -4.4386 -4.1131 -4.1131 -4.0415 -4.0415 -3.4057 -3.4057 -3.2729 -3.2729 -2.8228 -2.8228 -2.7682 -2.7682 -2.4913 -2.4913 -2.4091 -2.4091 -1.8249 -1.8249 -1.7388 -1.7388 -1.2262 -1.2262 -1.0973 -1.0973 -0.5836 -0.5836 -0.4077 -0.4077 -0.3356 -0.3356 -0.2373 -0.2373 0.6534 0.6534 0.8465 0.8465 0.9864 0.9864 1.0319 1.0319 1.1804 1.1804 1.2137 1.2137 9.5870 9.5870 9.6420 9.6420 10.6306 10.6306 11.0477 11.0477 12.4936 12.4936 12.7138 12.7138 13.1710 13.1711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857-0.4948-0.1779 ( 11798 PWs) bands (ev): -94.9606 -94.9606 -94.9606 -94.9606 -94.9604 -94.9604 -94.9603 -94.9603 -20.7364 -20.7364 -20.7346 -20.7346 -16.5582 -16.5582 -16.5569 -16.5569 -15.7169 -15.7169 -15.7021 -15.7021 -15.4852 -15.4852 -15.4756 -15.4756 -4.4743 -4.4743 -4.4386 -4.4386 -4.1131 -4.1131 -4.0415 -4.0415 -3.4057 -3.4057 -3.2729 -3.2729 -2.8228 -2.8228 -2.7682 -2.7682 -2.4913 -2.4913 -2.4091 -2.4091 -1.8249 -1.8249 -1.7388 -1.7388 -1.2262 -1.2262 -1.0973 -1.0973 -0.5836 -0.5836 -0.4077 -0.4077 -0.3356 -0.3356 -0.2374 -0.2374 0.6534 0.6534 0.8465 0.8465 0.9864 0.9864 1.0319 1.0319 1.1804 1.1804 1.2137 1.2137 9.5870 9.5870 9.6420 9.6420 10.6306 10.6306 11.0477 11.0477 12.4936 12.4936 12.7138 12.7138 13.1713 13.1715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857-0.3298-0.0253 ( 11809 PWs) bands (ev): -94.9607 -94.9607 -94.9606 -94.9606 -94.9603 -94.9603 -94.9602 -94.9602 -20.7425 -20.7425 -20.7327 -20.7327 -16.7185 -16.7185 -16.7065 -16.7065 -15.6479 -15.6479 -15.6288 -15.6288 -15.3369 -15.3369 -15.3298 -15.3298 -4.6610 -4.6610 -4.6490 -4.6490 -4.3502 -4.3502 -3.9673 -3.9673 -3.6827 -3.6827 -3.4512 -3.4512 -2.7224 -2.7224 -2.5893 -2.5893 -2.4614 -2.4614 -2.1072 -2.1072 -1.9625 -1.9625 -1.5667 -1.5667 -1.0942 -1.0942 -0.8690 -0.8690 -0.6483 -0.6483 -0.5102 -0.5102 -0.2566 -0.2566 -0.0635 -0.0635 0.3619 0.3619 0.6289 0.6289 1.1136 1.1136 1.1555 1.1555 1.2043 1.2043 1.2725 1.2725 9.5196 9.5196 9.6068 9.6068 9.7275 9.7275 11.7124 11.7124 12.1278 12.1278 12.8330 12.8330 13.2781 13.2782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857-0.3298 0.1526 ( 11789 PWs) bands (ev): -94.9607 -94.9607 -94.9606 -94.9606 -94.9603 -94.9603 -94.9602 -94.9602 -20.7411 -20.7411 -20.7341 -20.7341 -16.7139 -16.7139 -16.7112 -16.7112 -15.6490 -15.6490 -15.6277 -15.6277 -15.3383 -15.3383 -15.3283 -15.3283 -4.7510 -4.7510 -4.5561 -4.5561 -4.2018 -4.2018 -4.1690 -4.1690 -3.6299 -3.6299 -3.4988 -3.4988 -2.7217 -2.7217 -2.6443 -2.6443 -2.4163 -2.4163 -2.0403 -2.0403 -1.7880 -1.7880 -1.4866 -1.4866 -1.2923 -1.2923 -1.0373 -1.0373 -0.6505 -0.6505 -0.4841 -0.4841 -0.1962 -0.1962 -0.0856 -0.0856 0.4115 0.4115 0.5794 0.5794 1.0705 1.0705 1.1602 1.1602 1.2535 1.2535 1.2971 1.2971 9.4599 9.4599 9.7130 9.7130 9.8974 9.8974 11.0237 11.0237 12.7805 12.7805 12.9441 12.9441 13.1225 13.1225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857-0.3298-0.2033 ( 11782 PWs) bands (ev): -94.9607 -94.9607 -94.9607 -94.9607 -94.9603 -94.9603 -94.9602 -94.9602 -20.7390 -20.7390 -20.7363 -20.7363 -16.7176 -16.7176 -16.7074 -16.7074 -15.6397 -15.6397 -15.6373 -15.6373 -15.3369 -15.3369 -15.3294 -15.3294 -4.7293 -4.7293 -4.4716 -4.4716 -4.4391 -4.4391 -4.0253 -4.0253 -3.6205 -3.6205 -3.5280 -3.5280 -2.7452 -2.7452 -2.6120 -2.6120 -2.2556 -2.2556 -2.2119 -2.2119 -1.7788 -1.7788 -1.6728 -1.6728 -1.1617 -1.1617 -0.9706 -0.9706 -0.5795 -0.5795 -0.5165 -0.5165 -0.2272 -0.2272 -0.0597 -0.0597 0.4303 0.4303 0.5397 0.5397 1.0608 1.0608 1.1374 1.1374 1.2201 1.2201 1.3346 1.3346 9.5754 9.5754 9.5772 9.5772 10.0949 10.0949 10.6979 10.6979 12.6181 12.6181 13.3220 13.3220 13.3935 13.3935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.2473-0.0760 ( 11775 PWs) bands (ev): -94.9607 -94.9607 -94.9606 -94.9606 -94.9603 -94.9603 -94.9603 -94.9603 -20.7393 -20.7393 -20.7344 -20.7344 -16.6530 -16.6530 -16.6456 -16.6456 -15.7463 -15.7463 -15.7385 -15.7385 -15.3133 -15.3133 -15.3091 -15.3091 -4.8042 -4.8042 -4.7860 -4.7860 -4.2427 -4.2427 -4.0410 -4.0410 -3.2893 -3.2893 -3.2231 -3.2231 -2.6195 -2.6195 -2.5503 -2.5503 -2.2916 -2.2916 -2.1515 -2.1515 -2.0101 -2.0101 -1.8710 -1.8710 -1.0127 -1.0127 -0.9053 -0.9053 -0.8006 -0.8006 -0.5568 -0.5568 -0.2167 -0.2167 -0.1986 -0.1986 0.5118 0.5118 0.7027 0.7027 0.9378 0.9378 1.0202 1.0202 1.2103 1.2103 1.2600 1.2600 9.5557 9.5557 9.6497 9.6497 10.0531 10.0531 11.1562 11.1562 12.2715 12.2715 12.9413 12.9413 13.3219 13.3219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.2473 0.1019 ( 11792 PWs) bands (ev): -94.9607 -94.9607 -94.9606 -94.9606 -94.9603 -94.9603 -94.9602 -94.9602 -20.7406 -20.7406 -20.7332 -20.7332 -16.6541 -16.6541 -16.6446 -16.6446 -15.7579 -15.7579 -15.7266 -15.7266 -15.3192 -15.3192 -15.3034 -15.3034 -4.9127 -4.9127 -4.6595 -4.6595 -4.1760 -4.1760 -4.1413 -4.1413 -3.3055 -3.3055 -3.2231 -3.2231 -2.7302 -2.7302 -2.4833 -2.4833 -2.3933 -2.3933 -1.9645 -1.9645 -1.8841 -1.8841 -1.5785 -1.5785 -1.2819 -1.2819 -1.2124 -1.2124 -0.8187 -0.8187 -0.4820 -0.4820 -0.3053 -0.3053 -0.0754 -0.0754 0.4877 0.4877 0.7116 0.7116 0.9527 0.9527 1.0605 1.0605 1.1357 1.1357 1.3571 1.3571 9.4268 9.4268 9.7566 9.7566 10.0821 10.0821 11.3863 11.3863 12.3544 12.3544 12.5229 12.5229 13.0147 13.0147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.2473-0.2539 ( 11765 PWs) bands (ev): -94.9607 -94.9607 -94.9606 -94.9606 -94.9603 -94.9603 -94.9603 -94.9603 -20.7381 -20.7381 -20.7356 -20.7356 -16.6575 -16.6575 -16.6410 -16.6410 -15.7549 -15.7549 -15.7298 -15.7298 -15.3187 -15.3187 -15.3038 -15.3038 -4.9106 -4.9106 -4.6172 -4.6172 -4.3125 -4.3125 -4.0582 -4.0582 -3.2797 -3.2797 -3.2562 -3.2562 -2.7198 -2.7198 -2.4339 -2.4339 -2.3577 -2.3577 -2.0243 -2.0243 -1.9009 -1.9009 -1.6891 -1.6891 -1.3452 -1.3452 -0.9999 -0.9999 -0.7378 -0.7378 -0.6459 -0.6459 -0.2560 -0.2560 -0.0504 -0.0504 0.5651 0.5651 0.6404 0.6404 0.9057 0.9057 1.0344 1.0344 1.1425 1.1425 1.3804 1.3804 9.4634 9.4634 9.6906 9.6906 10.5755 10.5755 10.6312 10.6312 12.2142 12.2142 12.9398 12.9398 13.4140 13.4140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.0824-0.1014 ( 11802 PWs) bands (ev): -94.9607 -94.9607 -94.9606 -94.9606 -94.9603 -94.9603 -94.9602 -94.9602 -20.7415 -20.7415 -20.7336 -20.7336 -16.7238 -16.7238 -16.7119 -16.7119 -15.6112 -15.6112 -15.6004 -15.6004 -15.3634 -15.3634 -15.3582 -15.3582 -4.6810 -4.6810 -4.5969 -4.5969 -4.4010 -4.4010 -3.9698 -3.9698 -3.7207 -3.7207 -3.4999 -3.4999 -2.6677 -2.6677 -2.5089 -2.5089 -2.4089 -2.4089 -2.1326 -2.1326 -1.9273 -1.9273 -1.6392 -1.6392 -0.9982 -0.9982 -0.9517 -0.9517 -0.6083 -0.6083 -0.5428 -0.5428 -0.2645 -0.2645 -0.0968 -0.0968 0.4082 0.4082 0.6225 0.6225 1.0274 1.0274 1.1263 1.1263 1.2381 1.2381 1.3192 1.3192 9.5058 9.5058 9.6868 9.6868 9.7578 9.7578 11.2599 11.2599 12.3915 12.3915 13.0395 13.0395 13.3727 13.3727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.0824 0.0765 ( 11791 PWs) bands (ev): -94.9607 -94.9607 -94.9606 -94.9606 -94.9603 -94.9603 -94.9602 -94.9602 -20.7423 -20.7423 -20.7328 -20.7328 -16.7211 -16.7211 -16.7147 -16.7147 -15.6162 -15.6162 -15.5951 -15.5951 -15.3671 -15.3671 -15.3547 -15.3547 -4.7410 -4.7410 -4.5813 -4.5813 -4.2800 -4.2800 -4.0674 -4.0674 -3.7085 -3.7085 -3.4910 -3.4910 -2.6723 -2.6723 -2.5522 -2.5522 -2.4419 -2.4419 -2.0635 -2.0635 -1.8976 -1.8976 -1.4172 -1.4172 -1.2576 -1.2576 -0.9604 -0.9604 -0.6507 -0.6507 -0.5227 -0.5227 -0.2608 -0.2608 -0.1024 -0.1024 0.4133 0.4133 0.6457 0.6457 1.0585 1.0585 1.1219 1.1219 1.2280 1.2280 1.3308 1.3308 9.4737 9.4737 9.6738 9.6738 9.7488 9.7488 11.5004 11.5004 12.3734 12.3734 12.8390 12.8390 13.1737 13.1737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.0824-0.2793 ( 11795 PWs) bands (ev): -94.9607 -94.9607 -94.9606 -94.9606 -94.9603 -94.9603 -94.9603 -94.9603 -20.7384 -20.7384 -20.7367 -20.7367 -16.7208 -16.7208 -16.7149 -16.7149 -15.6135 -15.6135 -15.5978 -15.5978 -15.3671 -15.3671 -15.3547 -15.3547 -4.7525 -4.7525 -4.4942 -4.4942 -4.3440 -4.3440 -4.1159 -4.1159 -3.6169 -3.6169 -3.5947 -3.5947 -2.6801 -2.6801 -2.5789 -2.5789 -2.3022 -2.3022 -2.0738 -2.0738 -1.7218 -1.7218 -1.6128 -1.6128 -1.2553 -1.2553 -1.0966 -1.0966 -0.6014 -0.6014 -0.4787 -0.4787 -0.2278 -0.2278 -0.0974 -0.0974 0.4981 0.4981 0.5323 0.5323 1.0115 1.0115 1.1238 1.1238 1.2568 1.2568 1.3456 1.3456 9.5195 9.5195 9.6295 9.6295 10.2883 10.2883 10.4603 10.4603 12.8147 12.8147 13.1796 13.1796 13.3387 13.3387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286 0.0825-0.1267 ( 11796 PWs) bands (ev): -94.9607 -94.9607 -94.9606 -94.9606 -94.9603 -94.9603 -94.9603 -94.9603 -20.7416 -20.7416 -20.7333 -20.7333 -16.7256 -16.7256 -16.7233 -16.7233 -15.5610 -15.5610 -15.5355 -15.5355 -15.4172 -15.4172 -15.4067 -15.4067 -4.7602 -4.7602 -4.5916 -4.5916 -4.2590 -4.2590 -4.1801 -4.1801 -3.6194 -3.6194 -3.4729 -3.4729 -2.6637 -2.6637 -2.5574 -2.5574 -2.3850 -2.3850 -2.0431 -2.0431 -1.8496 -1.8496 -1.4432 -1.4432 -1.2662 -1.2662 -1.0577 -1.0577 -0.6725 -0.6725 -0.4933 -0.4933 -0.2628 -0.2628 -0.1082 -0.1082 0.4475 0.4475 0.6449 0.6449 1.0564 1.0564 1.1117 1.1117 1.2474 1.2474 1.3131 1.3131 9.4328 9.4328 9.7480 9.7480 9.8337 9.8337 11.1284 11.1284 12.6515 12.6515 12.9563 12.9563 13.1201 13.1201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286 0.0825 0.0512 ( 11805 PWs) bands (ev): -94.9607 -94.9607 -94.9606 -94.9606 -94.9603 -94.9603 -94.9603 -94.9603 -20.7421 -20.7421 -20.7328 -20.7328 -16.7299 -16.7299 -16.7189 -16.7189 -15.5575 -15.5575 -15.5395 -15.5395 -15.4142 -15.4142 -15.4093 -15.4093 -4.6782 -4.6782 -4.6639 -4.6639 -4.3993 -4.3993 -3.9963 -3.9963 -3.6711 -3.6711 -3.4387 -3.4387 -2.6501 -2.6501 -2.5213 -2.5213 -2.4304 -2.4304 -2.1087 -2.1087 -1.9649 -1.9649 -1.5504 -1.5504 -1.0656 -1.0656 -0.9315 -0.9315 -0.6854 -0.6854 -0.5018 -0.5018 -0.2766 -0.2766 -0.1083 -0.1083 0.4145 0.4145 0.6714 0.6714 1.0522 1.0522 1.1275 1.1275 1.2198 1.2198 1.2924 1.2924 9.5275 9.5275 9.6147 9.6147 9.7207 9.7207 11.5897 11.5897 12.1869 12.1869 12.8473 12.8473 13.3563 13.3563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286 0.0825-0.3046 ( 11782 PWs) bands (ev): -94.9606 -94.9606 -94.9606 -94.9606 -94.9603 -94.9603 -94.9603 -94.9603 -20.7379 -20.7379 -20.7370 -20.7370 -16.7288 -16.7288 -16.7200 -16.7200 -15.5523 -15.5523 -15.5448 -15.5448 -15.4163 -15.4163 -15.4070 -15.4070 -4.7479 -4.7479 -4.5039 -4.5039 -4.4528 -4.4528 -4.0816 -4.0816 -3.5953 -3.5953 -3.5240 -3.5240 -2.6815 -2.6815 -2.5435 -2.5435 -2.2247 -2.2247 -2.1648 -2.1648 -1.7524 -1.7524 -1.6437 -1.6437 -1.2838 -1.2838 -0.9927 -0.9927 -0.5841 -0.5841 -0.5329 -0.5329 -0.2295 -0.2295 -0.1036 -0.1036 0.4925 0.4925 0.5728 0.5728 1.0257 1.0257 1.1017 1.1017 1.2779 1.2779 1.3017 1.3017 9.5393 9.5393 9.6162 9.6162 10.1655 10.1655 10.5807 10.5807 12.6930 12.6930 13.3084 13.3084 13.4394 13.4394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286 0.2475-0.1521 ( 11795 PWs) bands (ev): -94.9606 -94.9606 -94.9606 -94.9606 -94.9604 -94.9604 -94.9603 -94.9603 -20.7402 -20.7402 -20.7331 -20.7331 -16.6741 -16.6741 -16.6607 -16.6607 -15.6806 -15.6806 -15.6452 -15.6452 -15.3815 -15.3815 -15.3648 -15.3648 -4.9446 -4.9446 -4.6853 -4.6853 -4.2522 -4.2522 -4.1567 -4.1567 -3.2365 -3.2365 -3.1642 -3.1642 -2.7027 -2.7027 -2.3981 -2.3981 -2.3694 -2.3694 -1.9299 -1.9299 -1.8373 -1.8373 -1.5515 -1.5515 -1.3584 -1.3584 -1.3074 -1.3074 -0.8440 -0.8440 -0.5707 -0.5707 -0.2714 -0.2714 -0.0735 -0.0735 0.5719 0.5719 0.6936 0.6936 0.9585 0.9585 1.0205 1.0205 1.1853 1.1853 1.3169 1.3169 9.3893 9.3893 9.7803 9.7803 10.2128 10.2128 11.1344 11.1344 12.4474 12.4474 12.4762 12.4762 13.1022 13.1022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286 0.2475 0.0259 ( 11791 PWs) bands (ev): -94.9606 -94.9606 -94.9605 -94.9605 -94.9604 -94.9604 -94.9603 -94.9603 -20.7399 -20.7399 -20.7334 -20.7334 -16.6682 -16.6682 -16.6666 -16.6666 -15.6716 -15.6716 -15.6546 -15.6546 -15.3759 -15.3759 -15.3701 -15.3701 -4.8629 -4.8629 -4.8015 -4.8015 -4.2524 -4.2524 -4.0949 -4.0949 -3.2228 -3.2228 -3.1536 -3.1536 -2.6072 -2.6072 -2.5275 -2.5275 -2.2602 -2.2602 -2.0767 -2.0767 -2.0483 -2.0483 -1.7752 -1.7752 -1.0880 -1.0880 -1.0065 -1.0065 -0.9038 -0.9038 -0.4461 -0.4461 -0.3007 -0.3007 -0.1824 -0.1824 0.5381 0.5381 0.7463 0.7463 1.0138 1.0138 1.0287 1.0287 1.1692 1.1692 1.2044 1.2044 9.5093 9.5093 9.7056 9.7056 9.9854 9.9854 11.2737 11.2737 12.3012 12.3012 12.8806 12.8806 13.0657 13.0657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286 0.2475-0.3300 ( 11790 PWs) bands (ev): -94.9606 -94.9606 -94.9606 -94.9606 -94.9604 -94.9604 -94.9603 -94.9603 -20.7370 -20.7370 -20.7364 -20.7364 -16.6749 -16.6749 -16.6598 -16.6598 -15.6723 -15.6723 -15.6539 -15.6539 -15.3785 -15.3785 -15.3675 -15.3675 -4.9113 -4.9113 -4.7096 -4.7096 -4.3309 -4.3309 -4.0792 -4.0792 -3.1997 -3.1997 -3.1953 -3.1953 -2.6678 -2.6678 -2.3532 -2.3532 -2.2625 -2.2625 -2.1650 -2.1650 -1.9079 -1.9079 -1.8040 -1.8040 -1.3295 -1.3295 -0.8360 -0.8360 -0.8155 -0.8155 -0.6778 -0.6778 -0.2597 -0.2597 -0.1000 -0.1000 0.6216 0.6216 0.6887 0.6887 0.9111 0.9111 1.0000 1.0000 1.1754 1.1754 1.2951 1.2951 9.4939 9.4939 9.6773 9.6773 10.3729 10.3729 10.7638 10.7638 12.2136 12.2136 12.9990 12.9990 13.5681 13.5683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.7422 0.0000 ( 11802 PWs) bands (ev): -94.9606 -94.9606 -94.9605 -94.9605 -94.9605 -94.9605 -94.9604 -94.9604 -20.7383 -20.7383 -20.7333 -20.7333 -16.6070 -16.6070 -16.5906 -16.5906 -15.6985 -15.6985 -15.6606 -15.6606 -15.4618 -15.4618 -15.4470 -15.4470 -4.7976 -4.7976 -4.4838 -4.4838 -4.2977 -4.2977 -4.1088 -4.1088 -3.1731 -3.1731 -3.0573 -3.0573 -2.7842 -2.7842 -2.6011 -2.6011 -2.3351 -2.3351 -2.2175 -2.2175 -1.8313 -1.8313 -1.5045 -1.5045 -1.4851 -1.4851 -1.3284 -1.3284 -0.6878 -0.6878 -0.5681 -0.5681 -0.2586 -0.2586 -0.1551 -0.1551 0.6446 0.6446 0.7961 0.7961 0.9657 0.9657 1.0884 1.0884 1.0931 1.0931 1.2473 1.2473 9.4426 9.4426 9.7526 9.7526 10.5464 10.5464 11.1724 11.1724 12.2316 12.2316 12.5094 12.5094 13.1338 13.1338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.7422 0.1779 ( 11795 PWs) bands (ev): -94.9605 -94.9605 -94.9605 -94.9605 -94.9604 -94.9604 -94.9604 -94.9604 -20.7371 -20.7371 -20.7345 -20.7345 -16.6029 -16.6029 -16.5947 -16.5947 -15.6894 -15.6894 -15.6705 -15.6705 -15.4578 -15.4578 -15.4504 -15.4504 -4.7412 -4.7412 -4.6009 -4.6009 -4.2056 -4.2056 -4.1285 -4.1285 -3.1461 -3.1461 -3.0887 -3.0887 -2.6963 -2.6963 -2.5759 -2.5759 -2.3261 -2.3261 -2.2833 -2.2833 -2.0450 -2.0450 -1.8386 -1.8386 -1.1740 -1.1740 -0.9491 -0.9491 -0.8460 -0.8460 -0.5401 -0.5401 -0.2992 -0.2992 -0.1637 -0.1637 0.6866 0.6866 0.8300 0.8300 0.9346 0.9346 1.0392 1.0392 1.1150 1.1150 1.2005 1.2005 9.5317 9.5317 9.6864 9.6864 10.5780 10.5780 10.8511 10.8511 12.4766 12.4766 12.7591 12.7591 13.1607 13.1607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.7422-0.1779 ( 11795 PWs) bands (ev): -94.9605 -94.9605 -94.9605 -94.9605 -94.9604 -94.9604 -94.9604 -94.9604 -20.7371 -20.7371 -20.7345 -20.7345 -16.6029 -16.6029 -16.5947 -16.5947 -15.6894 -15.6894 -15.6705 -15.6705 -15.4578 -15.4578 -15.4504 -15.4504 -4.7412 -4.7412 -4.6009 -4.6009 -4.2056 -4.2056 -4.1285 -4.1285 -3.1461 -3.1461 -3.0887 -3.0887 -2.6963 -2.6963 -2.5759 -2.5759 -2.3261 -2.3261 -2.2833 -2.2833 -2.0450 -2.0450 -1.8386 -1.8386 -1.1740 -1.1740 -0.9491 -0.9491 -0.8460 -0.8460 -0.5401 -0.5401 -0.2992 -0.2992 -0.1637 -0.1637 0.6866 0.6866 0.8300 0.8300 0.9346 0.9346 1.0392 1.0392 1.1150 1.1150 1.2005 1.2005 9.5317 9.5317 9.6864 9.6864 10.5780 10.5780 10.8511 10.8511 12.4766 12.4766 12.7591 12.7591 13.1607 13.1607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.5772-0.0253 ( 11797 PWs) bands (ev): -94.9605 -94.9605 -94.9605 -94.9605 -94.9604 -94.9604 -94.9604 -94.9604 -20.7367 -20.7367 -20.7342 -20.7342 -16.5677 -16.5677 -16.5649 -16.5649 -15.6498 -15.6498 -15.6391 -15.6391 -15.5423 -15.5423 -15.5315 -15.5315 -4.4835 -4.4835 -4.4297 -4.4297 -4.1458 -4.1458 -4.0667 -4.0667 -3.4408 -3.4408 -3.2657 -3.2657 -2.7520 -2.7520 -2.6897 -2.6897 -2.4741 -2.4741 -2.4197 -2.4197 -1.8731 -1.8731 -1.7461 -1.7461 -1.1821 -1.1821 -1.1062 -1.1062 -0.6122 -0.6122 -0.4557 -0.4557 -0.3185 -0.3185 -0.2329 -0.2329 0.6882 0.6882 0.8582 0.8582 0.9817 0.9817 1.0081 1.0081 1.1825 1.1825 1.2047 1.2047 9.5612 9.5612 9.6721 9.6721 10.5872 10.5872 11.0709 11.0709 12.5173 12.5173 12.7993 12.7993 13.0430 13.0430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.5772 0.1526 ( 11792 PWs) bands (ev): -94.9606 -94.9606 -94.9605 -94.9605 -94.9604 -94.9604 -94.9604 -94.9604 -20.7361 -20.7361 -20.7349 -20.7349 -16.5671 -16.5671 -16.5656 -16.5656 -15.6550 -15.6550 -15.6319 -15.6319 -15.5482 -15.5482 -15.5276 -15.5276 -4.4784 -4.4784 -4.4365 -4.4365 -4.1353 -4.1353 -4.0779 -4.0779 -3.4071 -3.4071 -3.3075 -3.3075 -2.7342 -2.7342 -2.7111 -2.7111 -2.4943 -2.4943 -2.4053 -2.4053 -1.7890 -1.7890 -1.7296 -1.7296 -1.2836 -1.2836 -1.1430 -1.1430 -0.5049 -0.5049 -0.4402 -0.4402 -0.3392 -0.3392 -0.2857 -0.2857 0.7022 0.7022 0.8846 0.8846 0.9321 0.9321 1.0033 1.0033 1.1782 1.1782 1.2315 1.2315 9.6004 9.6004 9.6267 9.6267 10.6627 10.6627 10.9988 10.9988 12.5352 12.5352 12.7118 12.7118 13.1871 13.1873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.5772-0.2033 ( 11806 PWs) bands (ev): -94.9606 -94.9606 -94.9605 -94.9605 -94.9604 -94.9604 -94.9604 -94.9604 -20.7373 -20.7373 -20.7336 -20.7336 -16.5677 -16.5677 -16.5649 -16.5649 -15.6567 -15.6567 -15.6314 -15.6314 -15.5442 -15.5442 -15.5306 -15.5306 -4.5019 -4.5019 -4.4123 -4.4123 -4.1640 -4.1640 -4.0291 -4.0291 -3.4904 -3.4904 -3.2085 -3.2085 -2.7764 -2.7764 -2.6488 -2.6488 -2.5356 -2.5356 -2.3663 -2.3663 -2.0168 -2.0168 -1.7388 -1.7388 -1.1153 -1.1153 -0.8806 -0.8806 -0.7594 -0.7594 -0.5940 -0.5940 -0.2598 -0.2598 -0.1695 -0.1695 0.6124 0.6124 0.8854 0.8854 1.0201 1.0201 1.0499 1.0499 1.1497 1.1497 1.1802 1.1802 9.5601 9.5601 9.6935 9.6935 10.4205 10.4205 11.2256 11.2256 12.6531 12.6531 12.8787 12.8787 12.9599 12.9599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.4123-0.0507 ( 11805 PWs) bands (ev): -94.9606 -94.9606 -94.9606 -94.9606 -94.9603 -94.9603 -94.9603 -94.9603 -20.7364 -20.7364 -20.7355 -20.7355 -16.5823 -16.5823 -16.5789 -16.5789 -15.7695 -15.7695 -15.7571 -15.7571 -15.3921 -15.3921 -15.3846 -15.3846 -4.6787 -4.6787 -4.6214 -4.6214 -4.1371 -4.1371 -4.1057 -4.1057 -3.1882 -3.1882 -3.1806 -3.1806 -2.6910 -2.6910 -2.6293 -2.6293 -2.3516 -2.3516 -2.3020 -2.3020 -2.0278 -2.0278 -1.9408 -1.9408 -1.0031 -1.0031 -0.9168 -0.9168 -0.8102 -0.8102 -0.6153 -0.6153 -0.2181 -0.2181 -0.2072 -0.2072 0.6620 0.6620 0.7901 0.7901 0.9593 0.9593 0.9745 0.9745 1.1692 1.1692 1.2135 1.2135 9.5871 9.5871 9.6345 9.6345 10.6314 10.6314 10.7696 10.7696 12.5330 12.5330 12.7138 12.7138 13.2224 13.2225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.4123 0.1272 ( 11805 PWs) bands (ev): -94.9606 -94.9606 -94.9606 -94.9606 -94.9604 -94.9604 -94.9603 -94.9603 -20.7381 -20.7381 -20.7337 -20.7337 -16.5883 -16.5883 -16.5730 -16.5730 -15.7808 -15.7808 -15.7455 -15.7455 -15.3960 -15.3960 -15.3810 -15.3810 -4.7772 -4.7772 -4.4464 -4.4464 -4.2625 -4.2625 -4.0673 -4.0673 -3.2318 -3.2318 -3.1347 -3.1347 -2.8176 -2.8176 -2.6398 -2.6398 -2.3817 -2.3817 -2.1850 -2.1850 -1.8561 -1.8561 -1.5942 -1.5942 -1.4113 -1.4113 -1.2494 -1.2494 -0.6641 -0.6641 -0.4999 -0.4999 -0.2893 -0.2893 -0.1462 -0.1462 0.5655 0.5655 0.8578 0.8578 0.9650 0.9650 1.0054 1.0054 1.1081 1.1081 1.2999 1.2999 9.4756 9.4756 9.7192 9.7192 10.5310 10.5310 11.2002 11.2002 12.2098 12.2098 12.5728 12.5728 13.1054 13.1056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.4123-0.2286 ( 11809 PWs) bands (ev): -94.9606 -94.9606 -94.9606 -94.9606 -94.9604 -94.9604 -94.9603 -94.9603 -20.7377 -20.7377 -20.7342 -20.7342 -16.5866 -16.5866 -16.5747 -16.5747 -15.7753 -15.7753 -15.7513 -15.7513 -15.3945 -15.3945 -15.3822 -15.3822 -4.7543 -4.7543 -4.5050 -4.5050 -4.2157 -4.2157 -4.0733 -4.0733 -3.2299 -3.2299 -3.1356 -3.1356 -2.7755 -2.7755 -2.6352 -2.6352 -2.3589 -2.3589 -2.2319 -2.2319 -1.9854 -1.9854 -1.7589 -1.7589 -1.2102 -1.2102 -1.0714 -1.0714 -0.7233 -0.7233 -0.5161 -0.5161 -0.3543 -0.3543 -0.1072 -0.1072 0.6131 0.6131 0.8473 0.8473 0.9008 0.9008 1.0202 1.0202 1.1209 1.1209 1.2855 1.2855 9.5053 9.5053 9.7015 9.7015 10.5463 10.5463 11.0236 11.0236 12.3323 12.3323 12.7374 12.7374 13.0635 13.0635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4146 ev ! total energy = -423.98787028 Ry Harris-Foulkes estimate = -423.98787029 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -285.41630350 Ry hartree contribution = 160.52134966 Ry xc contribution = -93.94455475 Ry ewald contribution = -205.14836169 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 29 iterations Writing output data file Be2BO3F.save init_run : 11.52s CPU 11.77s WALL ( 1 calls) electrons : 789.85s CPU 796.69s WALL ( 1 calls) Called by init_run: wfcinit : 10.37s CPU 10.54s WALL ( 1 calls) potinit : 0.35s CPU 0.36s WALL ( 1 calls) Called by electrons: c_bands : 669.55s CPU 675.48s WALL ( 29 calls) sum_band : 116.02s CPU 116.87s WALL ( 29 calls) v_of_rho : 0.69s CPU 0.70s WALL ( 30 calls) v_h : 0.04s CPU 0.06s WALL ( 30 calls) v_xc : 0.65s CPU 0.64s WALL ( 30 calls) newd : 2.79s CPU 2.83s WALL ( 30 calls) mix_rho : 0.48s CPU 0.48s WALL ( 29 calls) Called by c_bands: init_us_2 : 2.53s CPU 2.61s WALL ( 4366 calls) cegterg : 649.78s CPU 654.90s WALL ( 2146 calls) Called by sum_band: sum_band:bec : 2.88s CPU 3.01s WALL ( 2146 calls) addusdens : 3.53s CPU 3.53s WALL ( 29 calls) Called by *egterg: h_psi : 450.42s CPU 454.51s WALL ( 7953 calls) s_psi : 23.77s CPU 23.62s WALL ( 7953 calls) g_psi : 1.29s CPU 1.18s WALL ( 5733 calls) cdiaghg : 91.68s CPU 92.74s WALL ( 7879 calls) cegterg:over : 30.64s CPU 30.59s WALL ( 5733 calls) cegterg:upda : 24.31s CPU 24.45s WALL ( 5733 calls) cegterg:last : 9.92s CPU 10.09s WALL ( 2167 calls) cdiaghg:chol : 5.28s CPU 5.49s WALL ( 7879 calls) cdiaghg:inve : 3.57s CPU 3.64s WALL ( 7879 calls) cdiaghg:para : 6.97s CPU 6.94s WALL ( 15758 calls) Called by h_psi: h_psi:vloc : 396.14s CPU 399.73s WALL ( 7953 calls) h_psi:vnl : 52.07s CPU 52.59s WALL ( 7953 calls) add_vuspsi : 24.22s CPU 24.44s WALL ( 7953 calls) General routines calbec : 38.69s CPU 39.01s WALL ( 10099 calls) fft : 1.27s CPU 1.30s WALL ( 914 calls) ffts : 0.09s CPU 0.09s WALL ( 236 calls) fftw : 422.71s CPU 426.05s WALL ( 2257964 calls) interpolate : 0.43s CPU 0.45s WALL ( 236 calls) Parallel routines fft_scatter : 130.35s CPU 131.80s WALL ( 2259114 calls) PWSCF : 13m33.52s CPU 13m44.51s WALL This run was terminated on: 14:24:49 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=