Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:30:28 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 112 49 15 4915 1443 247 Max 114 50 16 4920 1460 250 Sum 4037 1779 553 177037 52241 8921 bravais-lattice index = 14 lattice parameter (alat) = 15.9862 a.u. unit-cell volume = 1200.2920 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 424.0000 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)= 15.986209 celldm(2)= 1.000000 celldm(3)= 0.628994 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.884208 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.884208 0.467094 0.000000 ) a(3) = ( 0.000000 0.000000 0.628994 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.893000 -0.000000 ) b(2) = ( 0.000000 2.140899 -0.000000 ) b(3) = ( 0.000000 0.000000 1.589840 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) C 4.00 12.01070 C( 1.00) Au 11.00 196.96660 Au( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3144971 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3144971 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 75 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.3179680), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.6359359), wk = 0.0081633 k( 4) = ( 0.0000000 0.3058427 -0.0000000), wk = 0.0081633 k( 5) = ( 0.0000000 0.3058427 0.3179680), wk = 0.0163265 k( 6) = ( 0.0000000 0.3058427 0.6359359), wk = 0.0163265 k( 7) = ( 0.0000000 0.6116854 -0.0000000), wk = 0.0081633 k( 8) = ( 0.0000000 0.6116854 0.3179680), wk = 0.0163265 k( 9) = ( 0.0000000 0.6116854 0.6359359), wk = 0.0163265 k( 10) = ( 0.0000000 0.9175280 -0.0000000), wk = 0.0081633 k( 11) = ( 0.0000000 0.9175280 0.3179680), wk = 0.0163265 k( 12) = ( 0.0000000 0.9175280 0.6359359), wk = 0.0163265 k( 13) = ( 0.1428571 0.2704285 -0.0000000), wk = 0.0081633 k( 14) = ( 0.1428571 0.2704285 0.3179680), wk = 0.0163265 k( 15) = ( 0.1428571 0.2704285 0.6359359), wk = 0.0163265 k( 16) = ( 0.1428571 0.5762712 -0.0000000), wk = 0.0081633 k( 17) = ( 0.1428571 0.5762712 0.3179680), wk = 0.0163265 k( 18) = ( 0.1428571 0.5762712 0.6359359), wk = 0.0163265 k( 19) = ( 0.1428571 0.8821139 -0.0000000), wk = 0.0081633 k( 20) = ( 0.1428571 0.8821139 0.3179680), wk = 0.0163265 k( 21) = ( 0.1428571 0.8821139 0.6359359), wk = 0.0163265 k( 22) = ( 0.1428571 1.1879565 -0.0000000), wk = 0.0081633 k( 23) = ( 0.1428571 1.1879565 0.3179680), wk = 0.0163265 k( 24) = ( 0.1428571 1.1879565 0.6359359), wk = 0.0163265 k( 25) = ( 0.1428571 -0.6470995 0.0000000), wk = 0.0081633 k( 26) = ( 0.1428571 -0.6470995 0.3179680), wk = 0.0163265 k( 27) = ( 0.1428571 -0.6470995 0.6359359), wk = 0.0163265 k( 28) = ( 0.1428571 -0.3412568 0.0000000), wk = 0.0081633 k( 29) = ( 0.1428571 -0.3412568 0.3179680), wk = 0.0163265 k( 30) = ( 0.1428571 -0.3412568 0.6359359), wk = 0.0163265 k( 31) = ( 0.1428571 -0.0354142 0.0000000), wk = 0.0081633 k( 32) = ( 0.1428571 -0.0354142 0.3179680), wk = 0.0163265 k( 33) = ( 0.1428571 -0.0354142 0.6359359), wk = 0.0163265 k( 34) = ( 0.2857143 0.5408570 -0.0000000), wk = 0.0081633 k( 35) = ( 0.2857143 0.5408570 0.3179680), wk = 0.0163265 k( 36) = ( 0.2857143 0.5408570 0.6359359), wk = 0.0163265 k( 37) = ( 0.2857143 0.8466997 -0.0000000), wk = 0.0081633 k( 38) = ( 0.2857143 0.8466997 0.3179680), wk = 0.0163265 k( 39) = ( 0.2857143 0.8466997 0.6359359), wk = 0.0163265 k( 40) = ( 0.2857143 1.1525424 -0.0000000), wk = 0.0081633 k( 41) = ( 0.2857143 1.1525424 0.3179680), wk = 0.0163265 k( 42) = ( 0.2857143 1.1525424 0.6359359), wk = 0.0163265 k( 43) = ( 0.2857143 1.4583850 -0.0000000), wk = 0.0081633 k( 44) = ( 0.2857143 1.4583850 0.3179680), wk = 0.0163265 k( 45) = ( 0.2857143 1.4583850 0.6359359), wk = 0.0163265 k( 46) = ( 0.2857143 -0.3766710 0.0000000), wk = 0.0081633 k( 47) = ( 0.2857143 -0.3766710 0.3179680), wk = 0.0163265 k( 48) = ( 0.2857143 -0.3766710 0.6359359), wk = 0.0163265 k( 49) = ( 0.2857143 -0.0708283 0.0000000), wk = 0.0081633 k( 50) = ( 0.2857143 -0.0708283 0.3179680), wk = 0.0163265 k( 51) = ( 0.2857143 -0.0708283 0.6359359), wk = 0.0163265 k( 52) = ( 0.2857143 0.2350143 -0.0000000), wk = 0.0081633 k( 53) = ( 0.2857143 0.2350143 0.3179680), wk = 0.0163265 k( 54) = ( 0.2857143 0.2350143 0.6359359), wk = 0.0163265 k( 55) = ( 0.4285714 0.8112855 -0.0000000), wk = 0.0081633 k( 56) = ( 0.4285714 0.8112855 0.3179680), wk = 0.0163265 k( 57) = ( 0.4285714 0.8112855 0.6359359), wk = 0.0163265 k( 58) = ( 0.4285714 1.1171282 -0.0000000), wk = 0.0081633 k( 59) = ( 0.4285714 1.1171282 0.3179680), wk = 0.0163265 k( 60) = ( 0.4285714 1.1171282 0.6359359), wk = 0.0163265 k( 61) = ( 0.4285714 1.4229709 -0.0000000), wk = 0.0081633 k( 62) = ( 0.4285714 1.4229709 0.3179680), wk = 0.0163265 k( 63) = ( 0.4285714 1.4229709 0.6359359), wk = 0.0163265 k( 64) = ( 0.4285714 1.7288136 -0.0000000), wk = 0.0081633 k( 65) = ( 0.4285714 1.7288136 0.3179680), wk = 0.0163265 k( 66) = ( 0.4285714 1.7288136 0.6359359), wk = 0.0163265 k( 67) = ( 0.4285714 -0.1062425 0.0000000), wk = 0.0081633 k( 68) = ( 0.4285714 -0.1062425 0.3179680), wk = 0.0163265 k( 69) = ( 0.4285714 -0.1062425 0.6359359), wk = 0.0163265 k( 70) = ( 0.4285714 0.1996002 -0.0000000), wk = 0.0081633 k( 71) = ( 0.4285714 0.1996002 0.3179680), wk = 0.0163265 k( 72) = ( 0.4285714 0.1996002 0.6359359), wk = 0.0163265 k( 73) = ( 0.4285714 0.5054429 -0.0000000), wk = 0.0081633 k( 74) = ( 0.4285714 0.5054429 0.3179680), wk = 0.0163265 k( 75) = ( 0.4285714 0.5054429 0.6359359), wk = 0.0163265 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0081633 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0163265 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0163265 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0081633 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0163265 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0163265 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0081633 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0163265 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0163265 k( 13) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0081633 k( 14) = ( 0.1428571 -0.0000000 0.2000000), wk = 0.0163265 k( 15) = ( 0.1428571 -0.0000000 0.4000000), wk = 0.0163265 k( 16) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0081633 k( 17) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0163265 k( 18) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0163265 k( 19) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0081633 k( 20) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0163265 k( 21) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0163265 k( 22) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0081633 k( 23) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0163265 k( 24) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0163265 k( 25) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0081633 k( 26) = ( 0.1428571 -0.4285714 0.2000000), wk = 0.0163265 k( 27) = ( 0.1428571 -0.4285714 0.4000000), wk = 0.0163265 k( 28) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0081633 k( 29) = ( 0.1428571 -0.2857143 0.2000000), wk = 0.0163265 k( 30) = ( 0.1428571 -0.2857143 0.4000000), wk = 0.0163265 k( 31) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0081633 k( 32) = ( 0.1428571 -0.1428571 0.2000000), wk = 0.0163265 k( 33) = ( 0.1428571 -0.1428571 0.4000000), wk = 0.0163265 k( 34) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0081633 k( 35) = ( 0.2857143 -0.0000000 0.2000000), wk = 0.0163265 k( 36) = ( 0.2857143 -0.0000000 0.4000000), wk = 0.0163265 k( 37) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0081633 k( 38) = ( 0.2857143 0.1428571 0.2000000), wk = 0.0163265 k( 39) = ( 0.2857143 0.1428571 0.4000000), wk = 0.0163265 k( 40) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0081633 k( 41) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0163265 k( 42) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0163265 k( 43) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0081633 k( 44) = ( 0.2857143 0.4285714 0.2000000), wk = 0.0163265 k( 45) = ( 0.2857143 0.4285714 0.4000000), wk = 0.0163265 k( 46) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0081633 k( 47) = ( 0.2857143 -0.4285714 0.2000000), wk = 0.0163265 k( 48) = ( 0.2857143 -0.4285714 0.4000000), wk = 0.0163265 k( 49) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0081633 k( 50) = ( 0.2857143 -0.2857143 0.2000000), wk = 0.0163265 k( 51) = ( 0.2857143 -0.2857143 0.4000000), wk = 0.0163265 k( 52) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0081633 k( 53) = ( 0.2857143 -0.1428571 0.2000000), wk = 0.0163265 k( 54) = ( 0.2857143 -0.1428571 0.4000000), wk = 0.0163265 k( 55) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0081633 k( 56) = ( 0.4285714 0.0000000 0.2000000), wk = 0.0163265 k( 57) = ( 0.4285714 0.0000000 0.4000000), wk = 0.0163265 k( 58) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0081633 k( 59) = ( 0.4285714 0.1428571 0.2000000), wk = 0.0163265 k( 60) = ( 0.4285714 0.1428571 0.4000000), wk = 0.0163265 k( 61) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0081633 k( 62) = ( 0.4285714 0.2857143 0.2000000), wk = 0.0163265 k( 63) = ( 0.4285714 0.2857143 0.4000000), wk = 0.0163265 k( 64) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0081633 k( 65) = ( 0.4285714 0.4285714 0.2000000), wk = 0.0163265 k( 66) = ( 0.4285714 0.4285714 0.4000000), wk = 0.0163265 k( 67) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0081633 k( 68) = ( 0.4285714 -0.4285714 0.2000000), wk = 0.0163265 k( 69) = ( 0.4285714 -0.4285714 0.4000000), wk = 0.0163265 k( 70) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0081633 k( 71) = ( 0.4285714 -0.2857143 0.2000000), wk = 0.0163265 k( 72) = ( 0.4285714 -0.2857143 0.4000000), wk = 0.0163265 k( 73) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0081633 k( 74) = ( 0.4285714 -0.1428571 0.2000000), wk = 0.0163265 k( 75) = ( 0.4285714 -0.1428571 0.4000000), wk = 0.0163265 Dense grid: 177037 G-vectors FFT dimensions: ( 108, 108, 72) Smooth grid: 52241 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 370, 68) NL pseudopotentials 0.54 Mb ( 185, 192) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 4920) G-vector shells 0.02 Mb ( 2516) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.54 Mb ( 370, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.40 Mb ( 192, 2, 68) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 55.99968, renormalised to 56.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 11.5 secs per-process dynamical memory: 96.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 33.9 secs total energy = -328.17936599 Ry Harris-Foulkes estimate = -329.28000441 Ry estimated scf accuracy < 1.39182057 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 3.9 total cpu time spent up to now is 65.5 secs total energy = -327.95038358 Ry Harris-Foulkes estimate = -330.28839683 Ry estimated scf accuracy < 6.46717665 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 3.9 total cpu time spent up to now is 94.9 secs total energy = -328.98731575 Ry Harris-Foulkes estimate = -329.08177087 Ry estimated scf accuracy < 0.21372974 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 2.4 total cpu time spent up to now is 114.0 secs total energy = -329.02401306 Ry Harris-Foulkes estimate = -329.02727837 Ry estimated scf accuracy < 0.00775130 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.38E-05, avg # of iterations = 5.9 total cpu time spent up to now is 149.2 secs total energy = -329.03199041 Ry Harris-Foulkes estimate = -329.03344133 Ry estimated scf accuracy < 0.00319781 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-06, avg # of iterations = 2.9 total cpu time spent up to now is 170.4 secs total energy = -329.03230154 Ry Harris-Foulkes estimate = -329.03252447 Ry estimated scf accuracy < 0.00048381 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-07, avg # of iterations = 3.1 total cpu time spent up to now is 196.1 secs total energy = -329.03245290 Ry Harris-Foulkes estimate = -329.03248654 Ry estimated scf accuracy < 0.00006537 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 2.3 total cpu time spent up to now is 217.6 secs total energy = -329.03246571 Ry Harris-Foulkes estimate = -329.03247178 Ry estimated scf accuracy < 0.00001244 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-08, avg # of iterations = 2.6 total cpu time spent up to now is 239.5 secs total energy = -329.03246876 Ry Harris-Foulkes estimate = -329.03246878 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 5.0 total cpu time spent up to now is 274.1 secs total energy = -329.03246900 Ry Harris-Foulkes estimate = -329.03246904 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 1.5 total cpu time spent up to now is 292.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6541 PWs) bands (ev): -21.6258 -21.6258 -21.5920 -21.5920 -11.5896 -11.5896 -11.4974 -11.4974 -6.7349 -6.7349 -6.7069 -6.7069 -4.6890 -4.6890 -4.5322 -4.5322 -4.1858 -4.1858 -4.0313 -4.0313 -3.9915 -3.9915 -3.9177 -3.9177 -1.6503 -1.6503 -1.6136 -1.6136 -1.4174 -1.4174 -1.3200 -1.3200 -0.9599 -0.9599 -0.8835 -0.8835 -0.6736 -0.6736 -0.4947 -0.4947 -0.2652 -0.2652 0.6541 0.6541 0.9048 0.9048 1.0138 1.0138 1.4787 1.4787 1.5299 1.5299 1.8673 1.8673 2.5680 2.5680 5.4671 5.4671 6.3654 6.3654 6.3756 6.3756 6.5314 6.5314 7.1979 7.1979 8.2546 8.2546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3180 ( 6540 PWs) bands (ev): -21.6225 -21.6225 -21.5951 -21.5951 -11.5795 -11.5795 -11.5051 -11.5051 -6.7431 -6.7431 -6.7191 -6.7191 -4.6831 -4.6831 -4.5624 -4.5624 -4.1352 -4.1352 -4.0170 -4.0170 -3.9755 -3.9755 -3.9243 -3.9243 -1.7564 -1.7564 -1.5761 -1.5761 -1.3827 -1.3827 -1.3182 -1.3182 -0.9290 -0.9290 -0.8280 -0.8280 -0.6217 -0.6217 -0.3766 -0.3766 -0.2384 -0.2384 0.5973 0.5973 0.7316 0.7316 0.9736 0.9736 1.4971 1.4971 1.5468 1.5468 1.8297 1.8297 2.2819 2.2819 5.4829 5.4829 6.2818 6.2818 6.3687 6.3687 6.4501 6.4501 7.2234 7.2234 7.8480 7.8480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6359 ( 6554 PWs) bands (ev): -21.6138 -21.6138 -21.6033 -21.6033 -11.5545 -11.5545 -11.5262 -11.5262 -6.7523 -6.7523 -6.7424 -6.7424 -4.6602 -4.6602 -4.6168 -4.6168 -4.0399 -4.0399 -3.9930 -3.9930 -3.9620 -3.9620 -3.9437 -3.9437 -1.7945 -1.7945 -1.6930 -1.6930 -1.3484 -1.3484 -1.3178 -1.3178 -0.7804 -0.7804 -0.7573 -0.7573 -0.4021 -0.4021 -0.2294 -0.2294 -0.0918 -0.0918 0.3388 0.3388 0.5693 0.5693 0.7602 0.7602 1.5292 1.5292 1.5957 1.5957 1.7486 1.7486 1.8133 1.8133 5.6718 5.6718 5.9988 5.9988 6.3575 6.3575 6.3774 6.3774 7.3140 7.3140 7.5038 7.5038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3058-0.0000 ( 6525 PWs) bands (ev): -21.6244 -21.6244 -21.5908 -21.5908 -11.5736 -11.5736 -11.4894 -11.4894 -6.7327 -6.7327 -6.6848 -6.6848 -4.7079 -4.7079 -4.5367 -4.5367 -4.1802 -4.1802 -4.0585 -4.0585 -3.9752 -3.9752 -3.9509 -3.9509 -1.6630 -1.6630 -1.5960 -1.5960 -1.4069 -1.4069 -1.3343 -1.3343 -0.9011 -0.9011 -0.8448 -0.8448 -0.6581 -0.6581 -0.4238 -0.4238 -0.2686 -0.2686 0.6550 0.6550 0.7563 0.7563 1.1245 1.1245 1.3614 1.3614 1.5047 1.5047 1.7922 1.7922 2.4997 2.4997 5.5353 5.5353 6.1505 6.1505 6.2532 6.2532 6.4576 6.4576 7.1689 7.1689 8.4330 8.4330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3058 0.3180 ( 6546 PWs) bands (ev): -21.6211 -21.6211 -21.5939 -21.5939 -11.5641 -11.5641 -11.4960 -11.4960 -6.7362 -6.7362 -6.6970 -6.6970 -4.6999 -4.6999 -4.5695 -4.5695 -4.1338 -4.1338 -4.0580 -4.0580 -3.9656 -3.9656 -3.9569 -3.9569 -1.7154 -1.7154 -1.5871 -1.5871 -1.4003 -1.4003 -1.3468 -1.3468 -0.8535 -0.8535 -0.8061 -0.8061 -0.6079 -0.6079 -0.3138 -0.3138 -0.2237 -0.2237 0.5555 0.5555 0.6597 0.6597 1.0607 1.0607 1.4070 1.4070 1.5175 1.5175 1.7575 1.7575 2.2845 2.2845 5.5493 5.5493 6.1348 6.1348 6.2104 6.2104 6.4102 6.4102 7.1993 7.1993 7.9240 7.9240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3058 0.6359 ( 6540 PWs) bands (ev): -21.6125 -21.6125 -21.6021 -21.6021 -11.5407 -11.5407 -11.5147 -11.5147 -6.7371 -6.7371 -6.7215 -6.7215 -4.6742 -4.6742 -4.6275 -4.6275 -4.0546 -4.0546 -4.0324 -4.0324 -3.9903 -3.9903 -3.9639 -3.9639 -1.7420 -1.7420 -1.6701 -1.6701 -1.3960 -1.3960 -1.3108 -1.3108 -0.7949 -0.7949 -0.7439 -0.7439 -0.4413 -0.4413 -0.1907 -0.1907 -0.0328 -0.0328 0.2516 0.2516 0.6395 0.6395 0.8640 0.8640 1.4574 1.4574 1.5913 1.5913 1.6854 1.6854 1.8768 1.8768 5.6900 5.6900 5.9453 5.9453 6.2362 6.2362 6.3172 6.3172 7.3016 7.3016 7.5205 7.5205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6117-0.0000 ( 6526 PWs) bands (ev): -21.6213 -21.6213 -21.5880 -21.5880 -11.5344 -11.5344 -11.4740 -11.4740 -6.7169 -6.7169 -6.6457 -6.6457 -4.7507 -4.7507 -4.5495 -4.5495 -4.1654 -4.1654 -4.1215 -4.1215 -4.0291 -4.0291 -3.9272 -3.9272 -1.6935 -1.6935 -1.5954 -1.5954 -1.4318 -1.4318 -1.3668 -1.3668 -0.7672 -0.7672 -0.7514 -0.7514 -0.4900 -0.4900 -0.3226 -0.3226 -0.2036 -0.2036 0.5271 0.5271 0.6997 0.6997 1.1327 1.1327 1.2624 1.2624 1.4185 1.4185 1.6524 1.6524 2.2499 2.2499 5.5542 5.5542 5.8372 5.8372 5.9371 5.9371 6.2986 6.2986 7.1412 7.1412 8.3744 8.3744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6117 0.3180 ( 6548 PWs) bands (ev): -21.6180 -21.6180 -21.5911 -21.5911 -11.5266 -11.5266 -11.4777 -11.4777 -6.7126 -6.7126 -6.6549 -6.6549 -4.7395 -4.7395 -4.5852 -4.5852 -4.1577 -4.1577 -4.1062 -4.1062 -4.0501 -4.0501 -3.9350 -3.9350 -1.6604 -1.6604 -1.6188 -1.6188 -1.4509 -1.4509 -1.3726 -1.3726 -0.7724 -0.7724 -0.7315 -0.7315 -0.5201 -0.5201 -0.2714 -0.2714 -0.0419 -0.0419 0.4151 0.4151 0.6834 0.6834 1.0671 1.0671 1.3078 1.3078 1.4771 1.4771 1.6337 1.6337 2.2092 2.2092 5.5188 5.5188 5.8316 5.8316 5.9307 5.9307 6.3131 6.3131 7.1911 7.1911 8.1872 8.1872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6117 0.6359 ( 6529 PWs) bands (ev): -21.6095 -21.6095 -21.5993 -21.5993 -11.5082 -11.5082 -11.4895 -11.4895 -6.6990 -6.6990 -6.6764 -6.6764 -4.7066 -4.7066 -4.6512 -4.6512 -4.1499 -4.1499 -4.1063 -4.1063 -4.0367 -4.0367 -3.9730 -3.9730 -1.6665 -1.6665 -1.6244 -1.6244 -1.4507 -1.4507 -1.3423 -1.3423 -0.7982 -0.7982 -0.7317 -0.7317 -0.4815 -0.4815 -0.2559 -0.2559 0.1874 0.1874 0.2725 0.2725 0.7350 0.7350 0.9214 0.9214 1.3644 1.3644 1.5842 1.5842 1.6772 1.6772 1.9962 1.9962 5.4887 5.4887 5.6627 5.6627 6.1093 6.1093 6.2735 6.2735 7.3396 7.3396 7.6319 7.6319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.9175-0.0000 ( 6512 PWs) bands (ev): -21.6188 -21.6188 -21.5858 -21.5858 -11.4937 -11.4937 -11.4704 -11.4704 -6.6995 -6.6995 -6.6185 -6.6185 -4.7855 -4.7855 -4.5625 -4.5625 -4.1626 -4.1626 -4.1521 -4.1521 -4.0940 -4.0940 -3.8894 -3.8894 -1.7018 -1.7018 -1.6503 -1.6503 -1.4551 -1.4551 -1.4130 -1.4130 -0.6934 -0.6934 -0.6779 -0.6779 -0.2908 -0.2908 -0.2706 -0.2706 0.0542 0.0542 0.3290 0.3290 0.7902 0.7902 0.9623 0.9623 1.3529 1.3529 1.3901 1.3901 1.5699 1.5699 1.8233 1.8233 5.3814 5.3814 5.5721 5.5721 5.9088 5.9088 6.1471 6.1471 7.2360 7.2360 7.7713 7.7713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.9175 0.3180 ( 6523 PWs) bands (ev): -21.6155 -21.6155 -21.5889 -21.5889 -11.4890 -11.4890 -11.4701 -11.4701 -6.6895 -6.6895 -6.6241 -6.6241 -4.7729 -4.7729 -4.5978 -4.5978 -4.1994 -4.1994 -4.1359 -4.1359 -4.0993 -4.0993 -3.9176 -3.9176 -1.6941 -1.6941 -1.6340 -1.6340 -1.4529 -1.4529 -1.3830 -1.3830 -0.7434 -0.7434 -0.6797 -0.6797 -0.4261 -0.4261 -0.2885 -0.2885 0.1990 0.1990 0.3908 0.3908 0.7306 0.7306 0.9443 0.9443 1.3493 1.3493 1.5078 1.5078 1.6135 1.6135 1.9390 1.9390 5.2804 5.2804 5.4630 5.4630 6.0084 6.0084 6.2026 6.2026 7.3027 7.3027 7.8464 7.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.9175 0.6359 ( 6522 PWs) bands (ev): -21.6072 -21.6072 -21.5970 -21.5970 -11.4791 -11.4791 -11.4718 -11.4718 -6.6658 -6.6658 -6.6408 -6.6408 -4.7339 -4.7339 -4.6696 -4.6696 -4.2223 -4.2223 -4.1932 -4.1932 -4.0457 -4.0457 -3.9806 -3.9806 -1.6594 -1.6594 -1.6158 -1.6158 -1.4375 -1.4375 -1.3842 -1.3842 -0.7786 -0.7786 -0.7183 -0.7183 -0.4817 -0.4817 -0.3734 -0.3734 0.3567 0.3567 0.4617 0.4617 0.7199 0.7199 0.8424 0.8424 1.4328 1.4328 1.5311 1.5311 1.8653 1.8653 2.0388 2.0388 5.1363 5.1363 5.2385 5.2385 6.1864 6.1864 6.2652 6.2652 7.5089 7.5089 7.8305 7.8305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2704-0.0000 ( 6525 PWs) bands (ev): -21.6244 -21.6244 -21.5908 -21.5908 -11.5736 -11.5736 -11.4894 -11.4894 -6.7327 -6.7327 -6.6848 -6.6848 -4.7079 -4.7079 -4.5367 -4.5367 -4.1802 -4.1802 -4.0585 -4.0585 -3.9752 -3.9752 -3.9509 -3.9509 -1.6630 -1.6630 -1.5960 -1.5960 -1.4069 -1.4069 -1.3343 -1.3343 -0.9011 -0.9011 -0.8448 -0.8448 -0.6581 -0.6581 -0.4238 -0.4238 -0.2686 -0.2686 0.6550 0.6550 0.7563 0.7563 1.1245 1.1245 1.3614 1.3614 1.5047 1.5047 1.7922 1.7922 2.4997 2.4997 5.5353 5.5353 6.1505 6.1505 6.2532 6.2532 6.4576 6.4576 7.1689 7.1689 8.4330 8.4330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2704 0.3180 ( 6546 PWs) bands (ev): -21.6211 -21.6211 -21.5939 -21.5939 -11.5641 -11.5641 -11.4960 -11.4960 -6.7362 -6.7362 -6.6970 -6.6970 -4.6999 -4.6999 -4.5695 -4.5695 -4.1338 -4.1338 -4.0580 -4.0580 -3.9656 -3.9656 -3.9569 -3.9569 -1.7154 -1.7154 -1.5871 -1.5871 -1.4003 -1.4003 -1.3468 -1.3468 -0.8535 -0.8535 -0.8061 -0.8061 -0.6079 -0.6079 -0.3138 -0.3138 -0.2237 -0.2237 0.5555 0.5555 0.6597 0.6597 1.0607 1.0607 1.4070 1.4070 1.5175 1.5175 1.7575 1.7575 2.2845 2.2845 5.5493 5.5493 6.1348 6.1348 6.2104 6.2104 6.4102 6.4102 7.1993 7.1993 7.9240 7.9240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2704 0.6359 ( 6540 PWs) bands (ev): -21.6125 -21.6125 -21.6021 -21.6021 -11.5407 -11.5407 -11.5147 -11.5147 -6.7371 -6.7371 -6.7215 -6.7215 -4.6742 -4.6742 -4.6275 -4.6275 -4.0546 -4.0546 -4.0324 -4.0324 -3.9903 -3.9903 -3.9639 -3.9639 -1.7420 -1.7420 -1.6701 -1.6701 -1.3960 -1.3960 -1.3108 -1.3108 -0.7949 -0.7949 -0.7439 -0.7439 -0.4413 -0.4413 -0.1907 -0.1907 -0.0328 -0.0328 0.2516 0.2516 0.6395 0.6395 0.8640 0.8640 1.4574 1.4574 1.5913 1.5913 1.6854 1.6854 1.8768 1.8768 5.6900 5.6900 5.9453 5.9453 6.2362 6.2362 6.3172 6.3172 7.3016 7.3016 7.5205 7.5205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5763-0.0000 ( 6563 PWs) bands (ev): -21.6213 -21.6213 -21.5880 -21.5880 -11.5350 -11.5350 -11.4726 -11.4726 -6.7106 -6.7106 -6.6699 -6.6699 -4.7259 -4.7259 -4.5369 -4.5369 -4.1547 -4.1547 -4.1274 -4.1274 -4.0254 -4.0254 -3.9399 -3.9399 -1.7004 -1.7004 -1.5897 -1.5897 -1.4266 -1.4266 -1.3681 -1.3681 -0.7787 -0.7787 -0.7693 -0.7693 -0.4924 -0.4924 -0.3230 -0.3230 -0.2057 -0.2057 0.5247 0.5247 0.7003 0.7003 1.1357 1.1357 1.2583 1.2583 1.4192 1.4192 1.6551 1.6551 2.2530 2.2530 5.5520 5.5520 5.8292 5.8292 5.9434 5.9434 6.3252 6.3252 7.1156 7.1156 8.5014 8.5014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5763 0.3180 ( 6536 PWs) bands (ev): -21.6180 -21.6180 -21.5911 -21.5911 -11.5270 -11.5270 -11.4765 -11.4765 -6.7092 -6.7092 -6.6764 -6.6764 -4.7134 -4.7134 -4.5686 -4.5686 -4.1450 -4.1450 -4.1199 -4.1199 -4.0479 -4.0479 -3.9458 -3.9458 -1.6640 -1.6640 -1.6169 -1.6169 -1.4494 -1.4494 -1.3725 -1.3725 -0.7803 -0.7803 -0.7520 -0.7520 -0.5206 -0.5206 -0.2712 -0.2712 -0.0441 -0.0441 0.4146 0.4146 0.6834 0.6834 1.0632 1.0632 1.3110 1.3110 1.4767 1.4767 1.6360 1.6360 2.2114 2.2114 5.5200 5.5200 5.8583 5.8583 5.9109 5.9109 6.3223 6.3223 7.1781 7.1781 8.1924 8.1924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5763 0.6359 ( 6536 PWs) bands (ev): -21.6096 -21.6096 -21.5993 -21.5993 -11.5081 -11.5081 -11.4888 -11.4888 -6.7036 -6.7036 -6.6904 -6.6904 -4.6794 -4.6794 -4.6278 -4.6278 -4.1476 -4.1476 -4.1090 -4.1090 -4.0447 -4.0447 -3.9820 -3.9820 -1.6645 -1.6645 -1.6285 -1.6285 -1.4525 -1.4525 -1.3423 -1.3423 -0.8055 -0.8055 -0.7525 -0.7525 -0.4787 -0.4787 -0.2550 -0.2550 0.1866 0.1866 0.2731 0.2731 0.7336 0.7336 0.9181 0.9181 1.3666 1.3666 1.5834 1.5834 1.6794 1.6794 1.9957 1.9957 5.5066 5.5066 5.6803 5.6803 6.0988 6.0988 6.2692 6.2692 7.3420 7.3420 7.6403 7.6403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8821-0.0000 ( 6502 PWs) bands (ev): -21.6188 -21.6188 -21.5858 -21.5858 -11.4955 -11.4955 -11.4680 -11.4680 -6.6990 -6.6990 -6.6308 -6.6308 -4.7745 -4.7745 -4.5468 -4.5468 -4.1709 -4.1709 -4.1455 -4.1455 -4.0902 -4.0902 -3.8969 -3.8969 -1.7210 -1.7210 -1.6320 -1.6320 -1.4485 -1.4485 -1.4177 -1.4177 -0.7022 -0.7022 -0.6843 -0.6843 -0.2837 -0.2837 -0.2798 -0.2798 0.0412 0.0412 0.3338 0.3338 0.7868 0.7868 0.9733 0.9733 1.3437 1.3437 1.3964 1.3964 1.5805 1.5805 1.8140 1.8140 5.3846 5.3846 5.5890 5.5890 5.8764 5.8764 6.1780 6.1780 7.1524 7.1524 7.9083 7.9083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8821 0.3180 ( 6524 PWs) bands (ev): -21.6156 -21.6156 -21.5889 -21.5889 -11.4904 -11.4904 -11.4681 -11.4681 -6.6902 -6.6902 -6.6354 -6.6354 -4.7603 -4.7603 -4.5819 -4.5819 -4.1939 -4.1939 -4.1415 -4.1415 -4.0988 -4.0988 -3.9252 -3.9252 -1.6966 -1.6966 -1.6316 -1.6316 -1.4526 -1.4526 -1.3833 -1.3833 -0.7480 -0.7480 -0.6903 -0.6903 -0.4286 -0.4286 -0.2872 -0.2872 0.1913 0.1913 0.3912 0.3912 0.7298 0.7298 0.9449 0.9449 1.3518 1.3518 1.5073 1.5073 1.6228 1.6228 1.9346 1.9346 5.2843 5.2843 5.4837 5.4837 5.9815 5.9815 6.2117 6.2117 7.2517 7.2517 7.9254 7.9254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8821 0.6359 ( 6531 PWs) bands (ev): -21.6072 -21.6072 -21.5970 -21.5970 -11.4794 -11.4794 -11.4709 -11.4709 -6.6699 -6.6699 -6.6491 -6.6491 -4.7183 -4.7183 -4.6529 -4.6529 -4.2184 -4.2184 -4.1941 -4.1941 -4.0526 -4.0526 -3.9883 -3.9883 -1.6542 -1.6542 -1.6171 -1.6171 -1.4410 -1.4410 -1.3843 -1.3843 -0.7828 -0.7828 -0.7353 -0.7353 -0.4812 -0.4812 -0.3685 -0.3685 0.3541 0.3541 0.4606 0.4606 0.7176 0.7176 0.8386 0.8386 1.4376 1.4376 1.5305 1.5305 1.8704 1.8704 2.0377 2.0377 5.1523 5.1523 5.2531 5.2531 6.1684 6.1684 6.2564 6.2564 7.4849 7.4849 7.7982 7.7982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 1.1880-0.0000 ( 6506 PWs) bands (ev): -21.6187 -21.6187 -21.5858 -21.5858 -11.4907 -11.4907 -11.4741 -11.4741 -6.7011 -6.7011 -6.6016 -6.6016 -4.8130 -4.8130 -4.5623 -4.5623 -4.1655 -4.1655 -4.1518 -4.1518 -4.0996 -4.0996 -3.8808 -3.8808 -1.6848 -1.6848 -1.6684 -1.6684 -1.4635 -1.4635 -1.4082 -1.4082 -0.6967 -0.6967 -0.6482 -0.6482 -0.3002 -0.3002 -0.2580 -0.2580 0.0694 0.0694 0.3204 0.3204 0.7941 0.7941 0.9473 0.9473 1.3615 1.3615 1.3843 1.3843 1.5563 1.5563 1.8353 1.8353 5.3917 5.3917 5.5422 5.5422 5.9568 5.9568 6.1032 6.1032 7.3387 7.3387 7.6147 7.6147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 1.1880 0.3180 ( 6513 PWs) bands (ev): -21.6155 -21.6155 -21.5889 -21.5889 -11.4866 -11.4866 -11.4731 -11.4731 -6.6894 -6.6894 -6.6088 -6.6088 -4.8004 -4.8004 -4.6037 -4.6037 -4.1952 -4.1952 -4.1441 -4.1441 -4.0957 -4.0957 -3.9107 -3.9107 -1.6956 -1.6956 -1.6353 -1.6353 -1.4529 -1.4529 -1.3829 -1.3829 -0.7413 -0.7413 -0.6573 -0.6573 -0.4242 -0.4242 -0.2882 -0.2882 0.2078 0.2078 0.3893 0.3893 0.7312 0.7312 0.9417 0.9417 1.3464 1.3464 1.5071 1.5071 1.6018 1.6018 1.9453 1.9453 5.2901 5.2901 5.4312 5.4312 6.0530 6.0530 6.1678 6.1678 7.4046 7.4046 7.7070 7.7070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 1.1880 0.6359 ( 6530 PWs) bands (ev): -21.6072 -21.6072 -21.5970 -21.5970 -11.4784 -11.4784 -11.4732 -11.4732 -6.6609 -6.6609 -6.6299 -6.6299 -4.7597 -4.7597 -4.6861 -4.6861 -4.2193 -4.2193 -4.1866 -4.1866 -4.0436 -4.0436 -3.9770 -3.9770 -1.6639 -1.6639 -1.6154 -1.6154 -1.4339 -1.4339 -1.3845 -1.3845 -0.7754 -0.7754 -0.6947 -0.6947 -0.4806 -0.4806 -0.3777 -0.3777 0.3594 0.3594 0.4630 0.4630 0.7220 0.7220 0.8460 0.8460 1.4257 1.4257 1.5305 1.5305 1.8587 1.8587 2.0417 2.0417 5.1235 5.1235 5.2221 5.2221 6.2101 6.2101 6.2604 6.2604 7.5818 7.5818 7.8496 7.8496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6471 0.0000 ( 6519 PWs) bands (ev): -21.6212 -21.6212 -21.5881 -21.5881 -11.5329 -11.5329 -11.4773 -11.4773 -6.7197 -6.7197 -6.6014 -6.6014 -4.8133 -4.8133 -4.5687 -4.5687 -4.1866 -4.1866 -4.1084 -4.1084 -4.0395 -4.0395 -3.9022 -3.9022 -1.6821 -1.6821 -1.6063 -1.6063 -1.4437 -1.4437 -1.3644 -1.3644 -0.7554 -0.7554 -0.6932 -0.6932 -0.4850 -0.4850 -0.3218 -0.3218 -0.1980 -0.1980 0.5319 0.5319 0.6984 0.6984 1.1236 1.1236 1.2714 1.2714 1.4160 1.4160 1.6467 1.6467 2.2438 2.2438 5.5526 5.5526 5.8689 5.8689 5.9299 5.9299 6.2278 6.2278 7.2078 7.2078 8.1044 8.1044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6471 0.3180 ( 6523 PWs) bands (ev): -21.6179 -21.6179 -21.5912 -21.5912 -11.5256 -11.5256 -11.4806 -11.4806 -6.7107 -6.7107 -6.6147 -6.6147 -4.8027 -4.8027 -4.6164 -4.6164 -4.1665 -4.1665 -4.0948 -4.0948 -4.0545 -4.0545 -3.9141 -3.9141 -1.6578 -1.6578 -1.6186 -1.6186 -1.4552 -1.4552 -1.3726 -1.3726 -0.7569 -0.7569 -0.6801 -0.6801 -0.5187 -0.5187 -0.2714 -0.2714 -0.0367 -0.0367 0.4155 0.4155 0.6832 0.6832 1.0752 1.0752 1.2991 1.2991 1.4766 1.4766 1.6290 1.6290 2.2051 2.2051 5.5129 5.5129 5.7948 5.7948 5.9717 5.9717 6.2746 6.2746 7.2325 7.2325 8.0932 8.0932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.6471 0.6359 ( 6532 PWs) bands (ev): -21.6095 -21.6095 -21.5993 -21.5993 -11.5084 -11.5084 -11.4912 -11.4912 -6.6849 -6.6849 -6.6477 -6.6477 -4.7682 -4.7682 -4.7007 -4.7007 -4.1467 -4.1467 -4.1003 -4.1003 -4.0251 -4.0251 -3.9579 -3.9579 -1.6699 -1.6699 -1.6166 -1.6166 -1.4474 -1.4474 -1.3424 -1.3424 -0.7809 -0.7809 -0.6842 -0.6842 -0.4876 -0.4876 -0.2577 -0.2577 0.1891 0.1891 0.2712 0.2712 0.7378 0.7378 0.9283 0.9283 1.3586 1.3586 1.5852 1.5852 1.6719 1.6719 1.9976 1.9976 5.4477 5.4477 5.6306 5.6306 6.1370 6.1370 6.2753 6.2753 7.3367 7.3367 7.6019 7.6019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3413 0.0000 ( 6518 PWs) bands (ev): -21.6243 -21.6243 -21.5908 -21.5908 -11.5735 -11.5735 -11.4915 -11.4915 -6.7417 -6.7417 -6.6294 -6.6294 -4.7781 -4.7781 -4.5599 -4.5599 -4.2075 -4.2075 -4.0475 -4.0475 -3.9614 -3.9614 -3.9422 -3.9422 -1.6610 -1.6610 -1.6023 -1.6023 -1.4104 -1.4104 -1.3354 -1.3354 -0.8639 -0.8639 -0.8108 -0.8108 -0.6412 -0.6412 -0.4266 -0.4266 -0.2670 -0.2670 0.6556 0.6556 0.7607 0.7607 1.1262 1.1262 1.3686 1.3686 1.5035 1.5035 1.7953 1.7953 2.4769 2.4769 5.5952 5.5952 6.0933 6.0933 6.2525 6.2525 6.4014 6.4014 7.1518 7.1518 8.4438 8.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3413 0.3180 ( 6541 PWs) bands (ev): -21.6210 -21.6210 -21.5939 -21.5939 -11.5642 -11.5642 -11.4979 -11.4979 -6.7387 -6.7387 -6.6478 -6.6478 -4.7699 -4.7699 -4.6078 -4.6078 -4.1471 -4.1471 -4.0427 -4.0427 -3.9697 -3.9697 -3.9343 -3.9343 -1.7085 -1.7085 -1.5853 -1.5853 -1.4029 -1.4029 -1.3486 -1.3486 -0.8259 -0.8259 -0.7608 -0.7608 -0.6054 -0.6054 -0.3161 -0.3161 -0.2227 -0.2227 0.5536 0.5536 0.6601 0.6601 1.0616 1.0616 1.4099 1.4099 1.5204 1.5204 1.7610 1.7610 2.2763 2.2763 5.5889 5.5889 6.0836 6.0836 6.1896 6.1896 6.3846 6.3846 7.1640 7.1640 7.8040 7.8040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3413 0.6359 ( 6557 PWs) bands (ev): -21.6125 -21.6125 -21.6021 -21.6021 -11.5414 -11.5414 -11.5161 -11.5161 -6.7231 -6.7231 -6.6881 -6.6881 -4.7415 -4.7415 -4.6849 -4.6849 -4.0542 -4.0542 -4.0158 -4.0158 -3.9883 -3.9883 -3.9465 -3.9465 -1.7285 -1.7285 -1.6572 -1.6572 -1.3989 -1.3989 -1.3122 -1.3122 -0.7721 -0.7721 -0.7055 -0.7055 -0.4452 -0.4452 -0.1893 -0.1893 -0.0374 -0.0374 0.2462 0.2462 0.6396 0.6396 0.8609 0.8609 1.4629 1.4629 1.5960 1.5960 1.6894 1.6894 1.8791 1.8791 5.6967 5.6967 5.9301 5.9301 6.2072 6.2072 6.3043 6.3043 7.2227 7.2227 7.4117 7.4117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0354 0.0000 ( 6532 PWs) bands (ev): -21.6258 -21.6258 -21.5920 -21.5920 -11.5898 -11.5898 -11.4985 -11.4985 -6.7487 -6.7487 -6.6652 -6.6652 -4.7327 -4.7327 -4.5452 -4.5452 -4.2048 -4.2048 -4.0232 -4.0232 -3.9732 -3.9732 -3.9221 -3.9221 -1.6491 -1.6491 -1.6189 -1.6189 -1.4192 -1.4192 -1.3200 -1.3200 -0.9311 -0.9311 -0.8676 -0.8676 -0.6618 -0.6618 -0.4968 -0.4968 -0.2658 -0.2658 0.6542 0.6542 0.9082 0.9082 1.0134 1.0134 1.4890 1.4890 1.5267 1.5267 1.8705 1.8705 2.5506 2.5506 5.5023 5.5023 6.3014 6.3014 6.3975 6.3975 6.5042 6.5042 7.1723 7.1723 8.2740 8.2740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0354 0.3180 ( 6538 PWs) bands (ev): -21.6224 -21.6224 -21.5951 -21.5951 -11.5798 -11.5798 -11.5061 -11.5061 -6.7508 -6.7508 -6.6832 -6.6832 -4.7262 -4.7262 -4.5859 -4.5859 -4.1419 -4.1419 -4.0105 -4.0105 -3.9597 -3.9597 -3.9276 -3.9276 -1.7520 -1.7520 -1.5736 -1.5736 -1.3847 -1.3847 -1.3186 -1.3186 -0.9099 -0.9099 -0.8047 -0.8047 -0.6191 -0.6191 -0.3774 -0.3774 -0.2387 -0.2387 0.5967 0.5967 0.7300 0.7300 0.9728 0.9728 1.4980 1.4980 1.5532 1.5532 1.8332 1.8332 2.2768 2.2768 5.5026 5.5026 6.2496 6.2496 6.3509 6.3509 6.4437 6.4437 7.1866 7.1866 7.7656 7.7656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0354 0.6359 ( 6541 PWs) bands (ev): -21.6138 -21.6138 -21.6033 -21.6033 -11.5551 -11.5551 -11.5269 -11.5269 -6.7461 -6.7461 -6.7202 -6.7202 -4.7014 -4.7014 -4.6524 -4.6524 -4.0334 -4.0334 -3.9866 -3.9866 -3.9540 -3.9540 -3.9426 -3.9426 -1.7835 -1.7835 -1.6832 -1.6832 -1.3499 -1.3499 -1.3200 -1.3200 -0.7639 -0.7639 -0.7388 -0.7388 -0.4035 -0.4035 -0.2310 -0.2310 -0.0936 -0.0936 0.3341 0.3341 0.5694 0.5694 0.7580 0.7580 1.5284 1.5284 1.6043 1.6043 1.7516 1.7516 1.8162 1.8162 5.6809 5.6809 5.9963 5.9963 6.3346 6.3346 6.3713 6.3713 7.2477 7.2477 7.4138 7.4138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5409-0.0000 ( 6526 PWs) bands (ev): -21.6213 -21.6213 -21.5880 -21.5880 -11.5344 -11.5344 -11.4740 -11.4740 -6.7169 -6.7169 -6.6457 -6.6457 -4.7507 -4.7507 -4.5495 -4.5495 -4.1654 -4.1654 -4.1215 -4.1215 -4.0291 -4.0291 -3.9272 -3.9272 -1.6935 -1.6935 -1.5954 -1.5954 -1.4318 -1.4318 -1.3668 -1.3668 -0.7672 -0.7672 -0.7514 -0.7514 -0.4900 -0.4900 -0.3226 -0.3226 -0.2036 -0.2036 0.5271 0.5271 0.6997 0.6997 1.1327 1.1327 1.2624 1.2624 1.4185 1.4185 1.6524 1.6524 2.2499 2.2499 5.5542 5.5542 5.8372 5.8372 5.9371 5.9371 6.2986 6.2986 7.1412 7.1412 8.3744 8.3744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5409 0.3180 ( 6548 PWs) bands (ev): -21.6180 -21.6180 -21.5911 -21.5911 -11.5266 -11.5266 -11.4777 -11.4777 -6.7126 -6.7126 -6.6549 -6.6549 -4.7395 -4.7395 -4.5852 -4.5852 -4.1577 -4.1577 -4.1062 -4.1062 -4.0501 -4.0501 -3.9350 -3.9350 -1.6604 -1.6604 -1.6188 -1.6188 -1.4509 -1.4509 -1.3726 -1.3726 -0.7724 -0.7724 -0.7315 -0.7315 -0.5201 -0.5201 -0.2714 -0.2714 -0.0419 -0.0419 0.4151 0.4151 0.6834 0.6834 1.0671 1.0671 1.3078 1.3078 1.4771 1.4771 1.6337 1.6337 2.2092 2.2092 5.5188 5.5188 5.8316 5.8316 5.9307 5.9307 6.3131 6.3131 7.1911 7.1911 8.1872 8.1872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5409 0.6359 ( 6529 PWs) bands (ev): -21.6095 -21.6095 -21.5993 -21.5993 -11.5082 -11.5082 -11.4895 -11.4895 -6.6990 -6.6990 -6.6764 -6.6764 -4.7066 -4.7066 -4.6512 -4.6512 -4.1499 -4.1499 -4.1063 -4.1063 -4.0367 -4.0367 -3.9730 -3.9730 -1.6665 -1.6665 -1.6244 -1.6244 -1.4507 -1.4507 -1.3423 -1.3423 -0.7982 -0.7982 -0.7317 -0.7317 -0.4815 -0.4815 -0.2559 -0.2559 0.1874 0.1874 0.2725 0.2725 0.7350 0.7350 0.9214 0.9214 1.3644 1.3644 1.5842 1.5842 1.6772 1.6772 1.9962 1.9962 5.4887 5.4887 5.6627 5.6627 6.1093 6.1093 6.2735 6.2735 7.3396 7.3396 7.6319 7.6319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8467-0.0000 ( 6502 PWs) bands (ev): -21.6188 -21.6188 -21.5858 -21.5858 -11.4955 -11.4955 -11.4680 -11.4680 -6.6990 -6.6990 -6.6308 -6.6308 -4.7745 -4.7745 -4.5468 -4.5468 -4.1709 -4.1709 -4.1455 -4.1455 -4.0902 -4.0902 -3.8969 -3.8969 -1.7210 -1.7210 -1.6320 -1.6320 -1.4485 -1.4485 -1.4177 -1.4177 -0.7022 -0.7022 -0.6843 -0.6843 -0.2837 -0.2837 -0.2798 -0.2798 0.0412 0.0412 0.3338 0.3338 0.7868 0.7868 0.9733 0.9733 1.3437 1.3437 1.3964 1.3964 1.5805 1.5805 1.8140 1.8140 5.3846 5.3846 5.5890 5.5890 5.8764 5.8764 6.1780 6.1780 7.1524 7.1524 7.9083 7.9083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8467 0.3180 ( 6524 PWs) bands (ev): -21.6156 -21.6156 -21.5889 -21.5889 -11.4904 -11.4904 -11.4681 -11.4681 -6.6902 -6.6902 -6.6354 -6.6354 -4.7603 -4.7603 -4.5819 -4.5819 -4.1939 -4.1939 -4.1415 -4.1415 -4.0988 -4.0988 -3.9252 -3.9252 -1.6966 -1.6966 -1.6316 -1.6316 -1.4526 -1.4526 -1.3833 -1.3833 -0.7480 -0.7480 -0.6903 -0.6903 -0.4286 -0.4286 -0.2872 -0.2872 0.1913 0.1913 0.3912 0.3912 0.7298 0.7298 0.9449 0.9449 1.3518 1.3518 1.5073 1.5073 1.6228 1.6228 1.9346 1.9346 5.2843 5.2843 5.4837 5.4837 5.9815 5.9815 6.2117 6.2117 7.2517 7.2517 7.9254 7.9254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8467 0.6359 ( 6531 PWs) bands (ev): -21.6072 -21.6072 -21.5970 -21.5970 -11.4794 -11.4794 -11.4709 -11.4709 -6.6699 -6.6699 -6.6491 -6.6491 -4.7183 -4.7183 -4.6529 -4.6529 -4.2184 -4.2184 -4.1941 -4.1941 -4.0526 -4.0526 -3.9883 -3.9883 -1.6542 -1.6542 -1.6171 -1.6171 -1.4410 -1.4410 -1.3843 -1.3843 -0.7828 -0.7828 -0.7353 -0.7353 -0.4812 -0.4812 -0.3685 -0.3685 0.3541 0.3541 0.4606 0.4606 0.7176 0.7176 0.8386 0.8386 1.4376 1.4376 1.5305 1.5305 1.8704 1.8704 2.0377 2.0377 5.1523 5.1523 5.2531 5.2531 6.1684 6.1684 6.2564 6.2564 7.4849 7.4849 7.7982 7.7982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.1525-0.0000 ( 6520 PWs) bands (ev): -21.6187 -21.6187 -21.5859 -21.5859 -11.4888 -11.4888 -11.4762 -11.4762 -6.7021 -6.7021 -6.5936 -6.5936 -4.8290 -4.8290 -4.5567 -4.5567 -4.1696 -4.1696 -4.1502 -4.1502 -4.1024 -4.1024 -3.8771 -3.8771 -1.6892 -1.6892 -1.6654 -1.6654 -1.4673 -1.4673 -1.4063 -1.4063 -0.6975 -0.6975 -0.6328 -0.6328 -0.3044 -0.3044 -0.2522 -0.2522 0.0759 0.0759 0.3155 0.3155 0.7958 0.7958 0.9402 0.9402 1.3624 1.3624 1.3843 1.3843 1.5501 1.5501 1.8408 1.8408 5.4046 5.4046 5.5224 5.5224 5.9856 5.9856 6.0771 6.0771 7.3835 7.3835 7.5496 7.5496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.1525 0.3180 ( 6515 PWs) bands (ev): -21.6155 -21.6155 -21.5889 -21.5889 -11.4851 -11.4851 -11.4749 -11.4749 -6.6896 -6.6896 -6.6016 -6.6016 -4.8156 -4.8156 -4.6027 -4.6027 -4.1856 -4.1856 -4.1564 -4.1564 -4.0931 -4.0931 -3.9085 -3.9085 -1.6975 -1.6975 -1.6357 -1.6357 -1.4527 -1.4527 -1.3829 -1.3829 -0.7408 -0.7408 -0.6449 -0.6449 -0.4238 -0.4238 -0.2873 -0.2873 0.2114 0.2114 0.3883 0.3883 0.7314 0.7314 0.9399 0.9399 1.3452 1.3452 1.5063 1.5063 1.5966 1.5966 1.9483 1.9483 5.3031 5.3031 5.4112 5.4112 6.0951 6.0951 6.1263 6.1263 7.5168 7.5168 7.5784 7.5784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.1525 0.6359 ( 6523 PWs) bands (ev): -21.6072 -21.6072 -21.5970 -21.5970 -11.4779 -11.4779 -11.4740 -11.4740 -6.6588 -6.6588 -6.6250 -6.6250 -4.7726 -4.7726 -4.6924 -4.6924 -4.2148 -4.2148 -4.1825 -4.1825 -4.0448 -4.0448 -3.9775 -3.9775 -1.6653 -1.6653 -1.6156 -1.6156 -1.4326 -1.4326 -1.3848 -1.3848 -0.7742 -0.7742 -0.6840 -0.6840 -0.4794 -0.4794 -0.3791 -0.3791 0.3605 0.3605 0.4637 0.4637 0.7226 0.7226 0.8472 0.8472 1.4222 1.4222 1.5297 1.5297 1.8557 1.8557 2.0434 2.0434 5.1204 5.1204 5.2151 5.2151 6.2273 6.2273 6.2468 6.2468 7.6468 7.6468 7.8302 7.8302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.4584-0.0000 ( 6515 PWs) bands (ev): -21.6212 -21.6212 -21.5881 -21.5881 -11.5316 -11.5316 -11.4802 -11.4802 -6.7183 -6.7183 -6.5679 -6.5679 -4.8675 -4.8675 -4.5789 -4.5789 -4.2013 -4.2013 -4.0955 -4.0955 -4.0522 -4.0522 -3.8844 -3.8844 -1.6772 -1.6772 -1.6125 -1.6125 -1.4534 -1.4534 -1.3629 -1.3629 -0.7460 -0.7460 -0.6422 -0.6422 -0.4813 -0.4813 -0.3215 -0.3215 -0.1924 -0.1924 0.5352 0.5352 0.6970 0.6970 1.1138 1.1138 1.2785 1.2785 1.4129 1.4129 1.6424 1.6424 2.2399 2.2399 5.5480 5.5480 5.8733 5.8733 5.9826 5.9826 6.1398 6.1398 7.2818 7.2818 7.8897 7.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.4584 0.3180 ( 6519 PWs) bands (ev): -21.6179 -21.6179 -21.5912 -21.5912 -11.5247 -11.5247 -11.4830 -11.4830 -6.7063 -6.7063 -6.5841 -6.5841 -4.8561 -4.8561 -4.6380 -4.6380 -4.1644 -4.1644 -4.0960 -4.0960 -4.0560 -4.0560 -3.8996 -3.8996 -1.6595 -1.6595 -1.6162 -1.6162 -1.4594 -1.4594 -1.3725 -1.3725 -0.7450 -0.7450 -0.6354 -0.6354 -0.5174 -0.5174 -0.2709 -0.2709 -0.0321 -0.0321 0.4151 0.4151 0.6830 0.6830 1.0810 1.0810 1.2908 1.2908 1.4749 1.4749 1.6255 1.6255 2.2027 2.2027 5.5064 5.5064 5.7725 5.7725 6.0247 6.0247 6.2182 6.2182 7.2819 7.2819 7.9334 7.9334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.4584 0.6359 ( 6531 PWs) bands (ev): -21.6095 -21.6095 -21.5993 -21.5993 -11.5085 -11.5085 -11.4926 -11.4926 -6.6722 -6.6722 -6.6250 -6.6250 -4.8174 -4.8174 -4.7386 -4.7386 -4.1377 -4.1377 -4.0965 -4.0965 -4.0204 -4.0204 -3.9497 -3.9497 -1.6717 -1.6717 -1.6115 -1.6115 -1.4454 -1.4454 -1.3427 -1.3427 -0.7661 -0.7661 -0.6448 -0.6448 -0.4925 -0.4925 -0.2587 -0.2587 0.1905 0.1905 0.2698 0.2698 0.7399 0.7399 0.9334 0.9334 1.3530 1.3530 1.5852 1.5852 1.6676 1.6676 1.9991 1.9991 5.4150 5.4150 5.6105 5.6105 6.1663 6.1663 6.2669 6.2669 7.3356 7.3356 7.5683 7.5683 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 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 = 0.2857-0.3767 0.0000 ( 6531 PWs) bands (ev): -21.6243 -21.6243 -21.5909 -21.5909 -11.5733 -11.5733 -11.4943 -11.4943 -6.7387 -6.7387 -6.5713 -6.5713 -4.8659 -4.8659 -4.5896 -4.5896 -4.2344 -4.2344 -4.0310 -4.0310 -3.9754 -3.9754 -3.9105 -3.9105 -1.6624 -1.6624 -1.6082 -1.6082 -1.4151 -1.4151 -1.3369 -1.3369 -0.8337 -0.8337 -0.7615 -0.7615 -0.6092 -0.6092 -0.4294 -0.4294 -0.2644 -0.2644 0.6563 0.6563 0.7660 0.7660 1.1283 1.1283 1.3739 1.3739 1.5028 1.5028 1.7998 1.7998 2.4484 2.4484 5.6797 5.6797 6.0571 6.0571 6.2013 6.2013 6.3378 6.3378 7.1358 7.1358 8.2790 8.2790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3767 0.3180 ( 6525 PWs) bands (ev): -21.6209 -21.6209 -21.5940 -21.5940 -11.5644 -11.5644 -11.5004 -11.5004 -6.7302 -6.7302 -6.5948 -6.5948 -4.8564 -4.8564 -4.6547 -4.6547 -4.1570 -4.1570 -4.0268 -4.0268 -3.9801 -3.9801 -3.9074 -3.9074 -1.7027 -1.7027 -1.5827 -1.5827 -1.4075 -1.4075 -1.3504 -1.3504 -0.7971 -0.7971 -0.6994 -0.6994 -0.5988 -0.5988 -0.3183 -0.3183 -0.2207 -0.2207 0.5505 0.5505 0.6605 0.6605 1.0622 1.0622 1.4112 1.4112 1.5243 1.5243 1.7663 1.7663 2.2662 2.2662 5.6466 5.6466 6.0403 6.0403 6.1432 6.1432 6.3413 6.3413 7.1200 7.1200 7.6696 7.6696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3767 0.6359 ( 6547 PWs) bands (ev): -21.6124 -21.6124 -21.6021 -21.6021 -11.5423 -11.5423 -11.5178 -11.5178 -6.7005 -6.7005 -6.6487 -6.6487 -4.8227 -4.8227 -4.7533 -4.7533 -4.0473 -4.0473 -4.0061 -4.0061 -3.9851 -3.9851 -3.9283 -3.9283 -1.7139 -1.7139 -1.6415 -1.6415 -1.4029 -1.4029 -1.3137 -1.3137 -0.7428 -0.7428 -0.6547 -0.6547 -0.4504 -0.4504 -0.1869 -0.1869 -0.0433 -0.0433 0.2385 0.2385 0.6395 0.6395 0.8566 0.8566 1.4687 1.4687 1.6007 1.6007 1.6961 1.6961 1.8822 1.8822 5.7002 5.7002 5.9137 5.9137 6.1817 6.1817 6.2831 6.2831 7.1217 7.1217 7.2928 7.2928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0708 0.0000 ( 6542 PWs) bands (ev): -21.6257 -21.6257 -21.5921 -21.5921 -11.5902 -11.5902 -11.5010 -11.5010 -6.7499 -6.7499 -6.5983 -6.5983 -4.8281 -4.8281 -4.5788 -4.5788 -4.2380 -4.2380 -4.0076 -4.0076 -3.9399 -3.9399 -3.9305 -3.9305 -1.6473 -1.6473 -1.6312 -1.6312 -1.4231 -1.4231 -1.3202 -1.3202 -0.8742 -0.8742 -0.8335 -0.8335 -0.6249 -0.6249 -0.5015 -0.5015 -0.2670 -0.2670 0.6543 0.6543 0.9158 0.9158 1.0123 1.0123 1.5067 1.5067 1.5246 1.5246 1.8780 1.8780 2.5100 2.5100 5.5914 5.5914 6.2273 6.2273 6.3430 6.3430 6.4687 6.4687 7.1169 7.1169 8.3123 8.3123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0708 0.3180 ( 6545 PWs) bands (ev): -21.6223 -21.6223 -21.5952 -21.5952 -11.5805 -11.5805 -11.5083 -11.5083 -6.7452 -6.7452 -6.6229 -6.6229 -4.8201 -4.8201 -4.6396 -4.6396 -4.1534 -4.1534 -3.9974 -3.9974 -3.9400 -3.9400 -3.9241 -3.9241 -1.7443 -1.7443 -1.5688 -1.5688 -1.3893 -1.3893 -1.3193 -1.3193 -0.8731 -0.8731 -0.7474 -0.7474 -0.6107 -0.6107 -0.3782 -0.3782 -0.2390 -0.2390 0.5951 0.5951 0.7258 0.7258 0.9707 0.9707 1.4956 1.4956 1.5716 1.5716 1.8416 1.8416 2.2646 2.2646 5.5538 5.5538 6.1855 6.1855 6.2918 6.2918 6.4292 6.4292 7.1018 7.1018 7.6154 7.6154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0708 0.6359 ( 6560 PWs) bands (ev): -21.6137 -21.6137 -21.6034 -21.6034 -11.5563 -11.5563 -11.5287 -11.5287 -6.7231 -6.7231 -6.6766 -6.6766 -4.7903 -4.7903 -4.7292 -4.7292 -4.0220 -4.0220 -3.9768 -3.9768 -3.9486 -3.9486 -3.9277 -3.9277 -1.7605 -1.7605 -1.6624 -1.6624 -1.3532 -1.3532 -1.3249 -1.3249 -0.7290 -0.7290 -0.6917 -0.6917 -0.4066 -0.4066 -0.2348 -0.2348 -0.0978 -0.0978 0.3222 0.3222 0.5696 0.5696 0.7530 0.7530 1.5254 1.5254 1.6231 1.6231 1.7591 1.7591 1.8238 1.8238 5.7044 5.7044 5.9871 5.9871 6.2911 6.2911 6.3506 6.3506 7.1007 7.1007 7.2434 7.2434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2350-0.0000 ( 6518 PWs) bands (ev): -21.6243 -21.6243 -21.5908 -21.5908 -11.5735 -11.5735 -11.4915 -11.4915 -6.7417 -6.7417 -6.6294 -6.6294 -4.7781 -4.7781 -4.5599 -4.5599 -4.2075 -4.2075 -4.0475 -4.0475 -3.9614 -3.9614 -3.9422 -3.9422 -1.6610 -1.6610 -1.6023 -1.6023 -1.4104 -1.4104 -1.3354 -1.3354 -0.8639 -0.8639 -0.8108 -0.8108 -0.6412 -0.6412 -0.4266 -0.4266 -0.2670 -0.2670 0.6556 0.6556 0.7607 0.7607 1.1262 1.1262 1.3686 1.3686 1.5035 1.5035 1.7953 1.7953 2.4769 2.4769 5.5952 5.5952 6.0933 6.0933 6.2525 6.2525 6.4014 6.4014 7.1518 7.1518 8.4439 8.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2350 0.3180 ( 6541 PWs) bands (ev): -21.6210 -21.6210 -21.5939 -21.5939 -11.5642 -11.5642 -11.4979 -11.4979 -6.7387 -6.7387 -6.6478 -6.6478 -4.7699 -4.7699 -4.6078 -4.6078 -4.1471 -4.1471 -4.0427 -4.0427 -3.9697 -3.9697 -3.9343 -3.9343 -1.7085 -1.7085 -1.5853 -1.5853 -1.4029 -1.4029 -1.3486 -1.3486 -0.8259 -0.8259 -0.7608 -0.7608 -0.6054 -0.6054 -0.3161 -0.3161 -0.2227 -0.2227 0.5536 0.5536 0.6601 0.6601 1.0616 1.0616 1.4099 1.4099 1.5204 1.5204 1.7610 1.7610 2.2763 2.2763 5.5889 5.5889 6.0836 6.0836 6.1896 6.1896 6.3846 6.3846 7.1640 7.1640 7.8040 7.8040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2350 0.6359 ( 6557 PWs) bands (ev): -21.6125 -21.6125 -21.6021 -21.6021 -11.5414 -11.5414 -11.5161 -11.5161 -6.7231 -6.7231 -6.6881 -6.6881 -4.7415 -4.7415 -4.6849 -4.6849 -4.0542 -4.0542 -4.0158 -4.0158 -3.9883 -3.9883 -3.9465 -3.9465 -1.7285 -1.7285 -1.6572 -1.6572 -1.3989 -1.3989 -1.3122 -1.3122 -0.7721 -0.7721 -0.7055 -0.7055 -0.4452 -0.4452 -0.1893 -0.1893 -0.0374 -0.0374 0.2462 0.2462 0.6396 0.6396 0.8609 0.8609 1.4629 1.4629 1.5960 1.5960 1.6894 1.6894 1.8791 1.8791 5.6967 5.6967 5.9301 5.9301 6.2072 6.2072 6.3043 6.3043 7.2227 7.2227 7.4117 7.4117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8113-0.0000 ( 6512 PWs) bands (ev): -21.6188 -21.6188 -21.5858 -21.5858 -11.4937 -11.4937 -11.4704 -11.4704 -6.6995 -6.6995 -6.6185 -6.6185 -4.7855 -4.7855 -4.5625 -4.5625 -4.1626 -4.1626 -4.1521 -4.1521 -4.0940 -4.0940 -3.8894 -3.8894 -1.7018 -1.7018 -1.6503 -1.6503 -1.4551 -1.4551 -1.4130 -1.4130 -0.6934 -0.6934 -0.6779 -0.6779 -0.2908 -0.2908 -0.2706 -0.2706 0.0542 0.0542 0.3290 0.3290 0.7902 0.7902 0.9623 0.9623 1.3529 1.3529 1.3901 1.3901 1.5699 1.5699 1.8233 1.8233 5.3814 5.3814 5.5721 5.5721 5.9088 5.9088 6.1471 6.1471 7.2360 7.2360 7.7713 7.7713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8113 0.3180 ( 6523 PWs) bands (ev): -21.6155 -21.6155 -21.5889 -21.5889 -11.4890 -11.4890 -11.4701 -11.4701 -6.6895 -6.6895 -6.6241 -6.6241 -4.7729 -4.7729 -4.5978 -4.5978 -4.1994 -4.1994 -4.1359 -4.1359 -4.0993 -4.0993 -3.9176 -3.9176 -1.6941 -1.6941 -1.6340 -1.6340 -1.4529 -1.4529 -1.3830 -1.3830 -0.7434 -0.7434 -0.6797 -0.6797 -0.4261 -0.4261 -0.2885 -0.2885 0.1990 0.1990 0.3908 0.3908 0.7306 0.7306 0.9443 0.9443 1.3493 1.3493 1.5078 1.5078 1.6135 1.6135 1.9390 1.9390 5.2804 5.2804 5.4630 5.4630 6.0084 6.0084 6.2026 6.2026 7.3027 7.3027 7.8464 7.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8113 0.6359 ( 6522 PWs) bands (ev): -21.6072 -21.6072 -21.5970 -21.5970 -11.4791 -11.4791 -11.4718 -11.4718 -6.6658 -6.6658 -6.6408 -6.6408 -4.7339 -4.7339 -4.6696 -4.6696 -4.2223 -4.2223 -4.1932 -4.1932 -4.0457 -4.0457 -3.9806 -3.9806 -1.6594 -1.6594 -1.6158 -1.6158 -1.4375 -1.4375 -1.3842 -1.3842 -0.7786 -0.7786 -0.7183 -0.7183 -0.4817 -0.4817 -0.3734 -0.3734 0.3567 0.3567 0.4617 0.4617 0.7199 0.7199 0.8424 0.8424 1.4328 1.4328 1.5311 1.5311 1.8653 1.8653 2.0388 2.0388 5.1363 5.1363 5.2385 5.2385 6.1864 6.1864 6.2652 6.2652 7.5089 7.5089 7.8305 7.8305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.1171-0.0000 ( 6506 PWs) bands (ev): -21.6187 -21.6187 -21.5858 -21.5858 -11.4907 -11.4907 -11.4741 -11.4741 -6.7011 -6.7011 -6.6016 -6.6016 -4.8130 -4.8130 -4.5623 -4.5623 -4.1655 -4.1655 -4.1518 -4.1518 -4.0996 -4.0996 -3.8808 -3.8808 -1.6848 -1.6848 -1.6684 -1.6684 -1.4635 -1.4635 -1.4082 -1.4082 -0.6967 -0.6967 -0.6482 -0.6482 -0.3002 -0.3002 -0.2580 -0.2580 0.0694 0.0694 0.3204 0.3204 0.7941 0.7941 0.9473 0.9473 1.3615 1.3615 1.3843 1.3843 1.5563 1.5563 1.8353 1.8353 5.3917 5.3917 5.5422 5.5422 5.9568 5.9568 6.1032 6.1032 7.3387 7.3387 7.6147 7.6147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.1171 0.3180 ( 6513 PWs) bands (ev): -21.6155 -21.6155 -21.5889 -21.5889 -11.4866 -11.4866 -11.4731 -11.4731 -6.6894 -6.6894 -6.6088 -6.6088 -4.8004 -4.8004 -4.6037 -4.6037 -4.1952 -4.1952 -4.1441 -4.1441 -4.0957 -4.0957 -3.9107 -3.9107 -1.6956 -1.6956 -1.6353 -1.6353 -1.4529 -1.4529 -1.3829 -1.3829 -0.7413 -0.7413 -0.6573 -0.6573 -0.4242 -0.4242 -0.2882 -0.2882 0.2078 0.2078 0.3893 0.3893 0.7312 0.7312 0.9417 0.9417 1.3464 1.3464 1.5071 1.5071 1.6018 1.6018 1.9453 1.9453 5.2901 5.2901 5.4312 5.4312 6.0530 6.0530 6.1678 6.1678 7.4046 7.4046 7.7070 7.7070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.1171 0.6359 ( 6530 PWs) bands (ev): -21.6072 -21.6072 -21.5970 -21.5970 -11.4784 -11.4784 -11.4732 -11.4732 -6.6609 -6.6609 -6.6299 -6.6299 -4.7597 -4.7597 -4.6861 -4.6861 -4.2193 -4.2193 -4.1866 -4.1866 -4.0436 -4.0436 -3.9770 -3.9770 -1.6639 -1.6639 -1.6154 -1.6154 -1.4339 -1.4339 -1.3845 -1.3845 -0.7754 -0.7754 -0.6947 -0.6947 -0.4806 -0.4806 -0.3777 -0.3777 0.3594 0.3594 0.4630 0.4630 0.7220 0.7220 0.8460 0.8460 1.4257 1.4257 1.5305 1.5305 1.8587 1.8587 2.0417 2.0417 5.1235 5.1235 5.2221 5.2221 6.2101 6.2101 6.2604 6.2604 7.5818 7.5818 7.8496 7.8496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.4230-0.0000 ( 6515 PWs) bands (ev): -21.6212 -21.6212 -21.5881 -21.5881 -11.5316 -11.5316 -11.4802 -11.4802 -6.7183 -6.7183 -6.5679 -6.5679 -4.8675 -4.8675 -4.5789 -4.5789 -4.2013 -4.2013 -4.0955 -4.0955 -4.0522 -4.0522 -3.8844 -3.8844 -1.6772 -1.6772 -1.6125 -1.6125 -1.4534 -1.4534 -1.3629 -1.3629 -0.7460 -0.7460 -0.6422 -0.6422 -0.4813 -0.4813 -0.3215 -0.3215 -0.1924 -0.1924 0.5352 0.5352 0.6970 0.6970 1.1138 1.1138 1.2785 1.2785 1.4129 1.4129 1.6424 1.6424 2.2399 2.2399 5.5480 5.5480 5.8733 5.8733 5.9826 5.9826 6.1398 6.1398 7.2818 7.2818 7.8897 7.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.4230 0.3180 ( 6519 PWs) bands (ev): -21.6179 -21.6179 -21.5912 -21.5912 -11.5247 -11.5247 -11.4830 -11.4830 -6.7063 -6.7063 -6.5841 -6.5841 -4.8561 -4.8561 -4.6380 -4.6380 -4.1644 -4.1644 -4.0960 -4.0960 -4.0560 -4.0560 -3.8996 -3.8996 -1.6595 -1.6595 -1.6162 -1.6162 -1.4594 -1.4594 -1.3725 -1.3725 -0.7450 -0.7450 -0.6354 -0.6354 -0.5174 -0.5174 -0.2709 -0.2709 -0.0321 -0.0321 0.4151 0.4151 0.6830 0.6830 1.0810 1.0810 1.2908 1.2908 1.4749 1.4749 1.6255 1.6255 2.2027 2.2027 5.5064 5.5064 5.7725 5.7725 6.0247 6.0247 6.2182 6.2182 7.2819 7.2819 7.9334 7.9334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.4230 0.6359 ( 6531 PWs) bands (ev): -21.6095 -21.6095 -21.5993 -21.5993 -11.5085 -11.5085 -11.4926 -11.4926 -6.6722 -6.6722 -6.6250 -6.6250 -4.8174 -4.8174 -4.7386 -4.7386 -4.1377 -4.1377 -4.0965 -4.0965 -4.0204 -4.0204 -3.9497 -3.9497 -1.6717 -1.6717 -1.6115 -1.6115 -1.4454 -1.4454 -1.3427 -1.3427 -0.7661 -0.7661 -0.6448 -0.6448 -0.4925 -0.4925 -0.2587 -0.2587 0.1905 0.1905 0.2698 0.2698 0.7399 0.7399 0.9334 0.9334 1.3530 1.3530 1.5852 1.5852 1.6676 1.6676 1.9991 1.9991 5.4150 5.4150 5.6105 5.6105 6.1663 6.1663 6.2669 6.2669 7.3356 7.3356 7.5683 7.5683 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 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 1.7288-0.0000 ( 6512 PWs) bands (ev): -21.6242 -21.6242 -21.5909 -21.5909 -11.5732 -11.5732 -11.4956 -11.4956 -6.7356 -6.7356 -6.5458 -6.5458 -4.9053 -4.9053 -4.6030 -4.6030 -4.2447 -4.2447 -4.0196 -4.0196 -3.9861 -3.9861 -3.8976 -3.8976 -1.6643 -1.6643 -1.6100 -1.6100 -1.4173 -1.4173 -1.3376 -1.3376 -0.8236 -0.8236 -0.7409 -0.7409 -0.5899 -0.5899 -0.4300 -0.4300 -0.2630 -0.2630 0.6565 0.6565 0.7683 0.7683 1.1291 1.1291 1.3748 1.3748 1.5030 1.5030 1.8020 1.8020 2.4357 2.4357 5.7212 5.7212 6.0736 6.0736 6.1355 6.1355 6.3163 6.3163 7.1312 7.1312 8.1669 8.1669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.7288 0.3180 ( 6518 PWs) bands (ev): -21.6209 -21.6209 -21.5940 -21.5940 -11.5644 -11.5644 -11.5015 -11.5015 -6.7249 -6.7249 -6.5715 -6.5715 -4.8949 -4.8949 -4.6753 -4.6753 -4.1602 -4.1602 -4.0181 -4.0181 -3.9874 -3.9874 -3.8963 -3.8963 -1.7009 -1.7009 -1.5815 -1.5815 -1.4099 -1.4099 -1.3510 -1.3510 -0.7853 -0.7853 -0.6733 -0.6733 -0.5927 -0.5927 -0.3189 -0.3189 -0.2196 -0.2196 0.5487 0.5487 0.6606 0.6606 1.0622 1.0622 1.4109 1.4109 1.5261 1.5261 1.7689 1.7689 2.2617 2.2617 5.6764 5.6764 6.0343 6.0343 6.1071 6.1071 6.3189 6.3189 7.1003 7.1003 7.6154 7.6154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.7288 0.6359 ( 6558 PWs) bands (ev): -21.6124 -21.6124 -21.6021 -21.6021 -11.5427 -11.5427 -11.5186 -11.5186 -6.6896 -6.6896 -6.6309 -6.6309 -4.8583 -4.8583 -4.7829 -4.7829 -4.0428 -4.0428 -4.0047 -4.0047 -3.9832 -3.9832 -3.9212 -3.9212 -1.7080 -1.7080 -1.6348 -1.6348 -1.4048 -1.4048 -1.3144 -1.3144 -0.7295 -0.7295 -0.6311 -0.6311 -0.4528 -0.4528 -0.1855 -0.1855 -0.0460 -0.0460 0.2345 0.2345 0.6395 0.6395 0.8545 0.8545 1.4709 1.4709 1.6024 1.6024 1.6996 1.6996 1.8837 1.8837 5.6992 5.6992 5.9090 5.9090 6.1734 6.1734 6.2717 6.2717 7.0760 7.0760 7.2447 7.2447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1062 0.0000 ( 6532 PWs) bands (ev): -21.6256 -21.6256 -21.5922 -21.5922 -11.5905 -11.5905 -11.5029 -11.5029 -6.7443 -6.7443 -6.5481 -6.5481 -4.9043 -4.9043 -4.6080 -4.6080 -4.2594 -4.2594 -3.9907 -3.9907 -3.9512 -3.9512 -3.9085 -3.9085 -1.6474 -1.6474 -1.6404 -1.6404 -1.4262 -1.4262 -1.3205 -1.3205 -0.8380 -0.8380 -0.8079 -0.8079 -0.5830 -0.5830 -0.5052 -0.5052 -0.2678 -0.2678 0.6544 0.6544 0.9219 0.9219 1.0113 1.0113 1.5040 1.5040 1.5394 1.5394 1.8840 1.8840 2.4761 2.4761 5.6797 5.6797 6.1904 6.1904 6.2465 6.2465 6.4550 6.4550 7.0746 7.0746 8.1998 8.1998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1062 0.3180 ( 6530 PWs) bands (ev): -21.6222 -21.6222 -21.5952 -21.5952 -11.5810 -11.5810 -11.5101 -11.5101 -6.7351 -6.7351 -6.5770 -6.5770 -4.8946 -4.8946 -4.6824 -4.6824 -4.1611 -4.1611 -3.9834 -3.9834 -3.9510 -3.9510 -3.9019 -3.9019 -1.7399 -1.7399 -1.5655 -1.5655 -1.3932 -1.3932 -1.3197 -1.3197 -0.8481 -0.8481 -0.7007 -0.7007 -0.5991 -0.5991 -0.3771 -0.3771 -0.2390 -0.2390 0.5935 0.5935 0.7216 0.7216 0.9689 0.9689 1.4910 1.4910 1.5886 1.5886 1.8485 1.8485 2.2543 2.2543 5.6060 5.6060 6.1358 6.1358 6.2288 6.2288 6.4164 6.4164 7.0315 7.0315 7.5228 7.5228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1062 0.6359 ( 6561 PWs) bands (ev): -21.6137 -21.6137 -21.6034 -21.6034 -11.5572 -11.5572 -11.5301 -11.5301 -6.7019 -6.7019 -6.6418 -6.6418 -4.8597 -4.8597 -4.7885 -4.7885 -4.0152 -4.0152 -3.9701 -3.9701 -3.9500 -3.9500 -3.9119 -3.9119 -1.7438 -1.7438 -1.6470 -1.6470 -1.3555 -1.3555 -1.3286 -1.3286 -0.7015 -0.7015 -0.6504 -0.6504 -0.4085 -0.4085 -0.2380 -0.2380 -0.1010 -0.1010 0.3112 0.3112 0.5697 0.5697 0.7489 0.7489 1.5217 1.5217 1.6377 1.6377 1.7656 1.7656 1.8310 1.8310 5.7273 5.7273 5.9753 5.9753 6.2573 6.2573 6.3330 6.3330 6.9837 6.9837 7.1313 7.1313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1996-0.0000 ( 6531 PWs) bands (ev): -21.6243 -21.6243 -21.5909 -21.5909 -11.5733 -11.5733 -11.4943 -11.4943 -6.7387 -6.7387 -6.5713 -6.5713 -4.8659 -4.8659 -4.5896 -4.5896 -4.2344 -4.2344 -4.0310 -4.0310 -3.9754 -3.9754 -3.9105 -3.9105 -1.6624 -1.6624 -1.6082 -1.6082 -1.4151 -1.4151 -1.3369 -1.3369 -0.8337 -0.8337 -0.7615 -0.7615 -0.6092 -0.6092 -0.4294 -0.4294 -0.2644 -0.2644 0.6563 0.6563 0.7660 0.7660 1.1283 1.1283 1.3739 1.3739 1.5028 1.5028 1.7998 1.7998 2.4484 2.4484 5.6797 5.6797 6.0571 6.0571 6.2013 6.2013 6.3378 6.3378 7.1358 7.1358 8.2790 8.2790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1996 0.3180 ( 6525 PWs) bands (ev): -21.6209 -21.6209 -21.5940 -21.5940 -11.5644 -11.5644 -11.5004 -11.5004 -6.7302 -6.7302 -6.5948 -6.5948 -4.8564 -4.8564 -4.6547 -4.6547 -4.1570 -4.1570 -4.0268 -4.0268 -3.9801 -3.9801 -3.9074 -3.9074 -1.7027 -1.7027 -1.5827 -1.5827 -1.4075 -1.4075 -1.3504 -1.3504 -0.7971 -0.7971 -0.6994 -0.6994 -0.5988 -0.5988 -0.3183 -0.3183 -0.2207 -0.2207 0.5505 0.5505 0.6605 0.6605 1.0622 1.0622 1.4112 1.4112 1.5243 1.5243 1.7663 1.7663 2.2662 2.2662 5.6466 5.6466 6.0403 6.0403 6.1432 6.1432 6.3413 6.3413 7.1200 7.1200 7.6696 7.6696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1996 0.6359 ( 6547 PWs) bands (ev): -21.6124 -21.6124 -21.6021 -21.6021 -11.5423 -11.5423 -11.5178 -11.5178 -6.7005 -6.7005 -6.6487 -6.6487 -4.8227 -4.8227 -4.7533 -4.7533 -4.0473 -4.0473 -4.0061 -4.0061 -3.9851 -3.9851 -3.9283 -3.9283 -1.7139 -1.7139 -1.6415 -1.6415 -1.4029 -1.4029 -1.3137 -1.3137 -0.7428 -0.7428 -0.6547 -0.6547 -0.4504 -0.4504 -0.1869 -0.1869 -0.0433 -0.0433 0.2385 0.2385 0.6395 0.6395 0.8566 0.8566 1.4687 1.4687 1.6007 1.6007 1.6961 1.6961 1.8822 1.8822 5.7002 5.7002 5.9137 5.9137 6.1817 6.1817 6.2831 6.2831 7.1217 7.1217 7.2928 7.2928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5054-0.0000 ( 6519 PWs) bands (ev): -21.6212 -21.6212 -21.5881 -21.5881 -11.5329 -11.5329 -11.4773 -11.4773 -6.7197 -6.7197 -6.6014 -6.6014 -4.8133 -4.8133 -4.5687 -4.5687 -4.1866 -4.1866 -4.1084 -4.1084 -4.0395 -4.0395 -3.9022 -3.9022 -1.6821 -1.6821 -1.6063 -1.6063 -1.4437 -1.4437 -1.3644 -1.3644 -0.7554 -0.7554 -0.6932 -0.6932 -0.4850 -0.4850 -0.3218 -0.3218 -0.1980 -0.1980 0.5319 0.5319 0.6984 0.6984 1.1236 1.1236 1.2714 1.2714 1.4160 1.4160 1.6467 1.6467 2.2438 2.2438 5.5526 5.5526 5.8689 5.8689 5.9299 5.9299 6.2278 6.2278 7.2078 7.2078 8.1044 8.1044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5054 0.3180 ( 6523 PWs) bands (ev): -21.6179 -21.6179 -21.5912 -21.5912 -11.5256 -11.5256 -11.4806 -11.4806 -6.7107 -6.7107 -6.6147 -6.6147 -4.8027 -4.8027 -4.6164 -4.6164 -4.1665 -4.1665 -4.0948 -4.0948 -4.0545 -4.0545 -3.9141 -3.9141 -1.6578 -1.6578 -1.6186 -1.6186 -1.4552 -1.4552 -1.3726 -1.3726 -0.7569 -0.7569 -0.6801 -0.6801 -0.5187 -0.5187 -0.2714 -0.2714 -0.0367 -0.0367 0.4155 0.4155 0.6832 0.6832 1.0752 1.0752 1.2991 1.2991 1.4766 1.4766 1.6290 1.6290 2.2051 2.2051 5.5129 5.5129 5.7948 5.7948 5.9717 5.9717 6.2746 6.2746 7.2325 7.2325 8.0932 8.0932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5054 0.6359 ( 6532 PWs) bands (ev): -21.6095 -21.6095 -21.5993 -21.5993 -11.5084 -11.5084 -11.4912 -11.4912 -6.6849 -6.6849 -6.6477 -6.6477 -4.7682 -4.7682 -4.7007 -4.7007 -4.1467 -4.1467 -4.1003 -4.1003 -4.0251 -4.0251 -3.9579 -3.9579 -1.6699 -1.6699 -1.6166 -1.6166 -1.4474 -1.4474 -1.3424 -1.3424 -0.7809 -0.7809 -0.6842 -0.6842 -0.4876 -0.4876 -0.2577 -0.2577 0.1891 0.1891 0.2712 0.2712 0.7378 0.7378 0.9283 0.9283 1.3586 1.3586 1.5852 1.5852 1.6719 1.6719 1.9976 1.9976 5.4477 5.4477 5.6306 5.6306 6.1370 6.1370 6.2753 6.2753 7.3367 7.3367 7.6019 7.6019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 4.7559 ev ! total energy = -329.03246900 Ry Harris-Foulkes estimate = -329.03246901 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -121.20626810 Ry hartree contribution = 90.93551127 Ry xc contribution = -108.68848942 Ry ewald contribution = -190.07322275 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file AuCClO.save init_run : 8.26s CPU 8.78s WALL ( 1 calls) electrons : 273.09s CPU 280.77s WALL ( 1 calls) Called by init_run: wfcinit : 7.53s CPU 7.75s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 233.96s CPU 239.21s WALL ( 11 calls) sum_band : 37.10s CPU 38.14s WALL ( 11 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.15s CPU 0.16s WALL ( 12 calls) newd : 1.76s CPU 2.78s WALL ( 12 calls) mix_rho : 0.10s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.70s WALL ( 1725 calls) cegterg : 226.54s CPU 228.47s WALL ( 825 calls) Called by sum_band: sum_band:bec : 3.93s CPU 4.00s WALL ( 825 calls) addusdens : 1.24s CPU 2.05s WALL ( 11 calls) Called by *egterg: h_psi : 173.19s CPU 174.40s WALL ( 3627 calls) s_psi : 12.05s CPU 12.07s WALL ( 3627 calls) g_psi : 0.24s CPU 0.26s WALL ( 2727 calls) cdiaghg : 29.66s CPU 29.64s WALL ( 3552 calls) cegterg:over : 6.28s CPU 6.35s WALL ( 2727 calls) cegterg:upda : 4.56s CPU 5.02s WALL ( 2727 calls) cegterg:last : 2.52s CPU 2.54s WALL ( 970 calls) cdiaghg:chol : 1.76s CPU 1.76s WALL ( 3552 calls) cdiaghg:inve : 1.12s CPU 1.14s WALL ( 3552 calls) cdiaghg:para : 1.90s CPU 1.99s WALL ( 7104 calls) Called by h_psi: h_psi:vloc : 157.24s CPU 158.61s WALL ( 3627 calls) h_psi:vnl : 15.51s CPU 15.35s WALL ( 3627 calls) add_vuspsi : 8.11s CPU 7.87s WALL ( 3627 calls) General routines calbec : 9.87s CPU 9.86s WALL ( 4452 calls) fft : 0.36s CPU 0.35s WALL ( 356 calls) ffts : 0.03s CPU 0.03s WALL ( 92 calls) fftw : 167.22s CPU 168.83s WALL ( 801208 calls) interpolate : 0.11s CPU 0.12s WALL ( 92 calls) Parallel routines fft_scatter : 42.15s CPU 42.31s WALL ( 801656 calls) PWSCF : 4m49.34s CPU 5m 9.86s WALL This run was terminated on: 16:35:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=