Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:41: 2 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 45 27 8 1293 603 108 Max 46 28 9 1296 616 113 Sum 1651 989 313 46621 21893 3967 bravais-lattice index = 14 lattice parameter (alat) = 11.5536 a.u. unit-cell volume = 665.9387 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 39.0000 Ry charge density cutoff = 258.0000 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)= 11.553597 celldm(2)= 1.000000 celldm(3)= 0.719017 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.799593 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.799593 0.600542 0.000000 ) a(3) = ( 0.000000 0.000000 0.719017 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.331453 -0.000000 ) b(2) = ( 0.000000 1.665163 -0.000000 ) b(3) = ( 0.000000 0.000000 1.390787 ) PseudoPot. # 1 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Al 3.00 26.98150 Al( 1.00) Y 11.00 88.90590 Y( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 148 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.2317979), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.4635957), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.6953936), wk = 0.0034014 k( 5) = ( 0.0000000 0.2378804 -0.0000000), wk = 0.0068027 k( 6) = ( 0.0000000 0.2378804 0.2317979), wk = 0.0068027 k( 7) = ( 0.0000000 0.2378804 0.4635957), wk = 0.0068027 k( 8) = ( 0.0000000 0.2378804 -0.6953936), wk = 0.0068027 k( 9) = ( 0.0000000 0.4757608 -0.0000000), wk = 0.0068027 k( 10) = ( 0.0000000 0.4757608 0.2317979), wk = 0.0068027 k( 11) = ( 0.0000000 0.4757608 0.4635957), wk = 0.0068027 k( 12) = ( 0.0000000 0.4757608 -0.6953936), wk = 0.0068027 k( 13) = ( 0.0000000 0.7136412 -0.0000000), wk = 0.0068027 k( 14) = ( 0.0000000 0.7136412 0.2317979), wk = 0.0068027 k( 15) = ( 0.0000000 0.7136412 0.4635957), wk = 0.0068027 k( 16) = ( 0.0000000 0.7136412 -0.6953936), wk = 0.0068027 k( 17) = ( 0.1428571 0.1902076 -0.0000000), wk = 0.0068027 k( 18) = ( 0.1428571 0.1902076 0.2317979), wk = 0.0068027 k( 19) = ( 0.1428571 0.1902076 0.4635957), wk = 0.0068027 k( 20) = ( 0.1428571 0.1902076 -0.6953936), wk = 0.0068027 k( 21) = ( 0.1428571 0.4280879 -0.0000000), wk = 0.0068027 k( 22) = ( 0.1428571 0.4280879 0.2317979), wk = 0.0068027 k( 23) = ( 0.1428571 0.4280879 0.4635957), wk = 0.0068027 k( 24) = ( 0.1428571 0.4280879 -0.6953936), wk = 0.0068027 k( 25) = ( 0.1428571 0.6659683 -0.0000000), wk = 0.0068027 k( 26) = ( 0.1428571 0.6659683 0.2317979), wk = 0.0068027 k( 27) = ( 0.1428571 0.6659683 0.4635957), wk = 0.0068027 k( 28) = ( 0.1428571 0.6659683 -0.6953936), wk = 0.0068027 k( 29) = ( 0.1428571 0.9038487 -0.0000000), wk = 0.0068027 k( 30) = ( 0.1428571 0.9038487 0.2317979), wk = 0.0068027 k( 31) = ( 0.1428571 0.9038487 0.4635957), wk = 0.0068027 k( 32) = ( 0.1428571 0.9038487 -0.6953936), wk = 0.0068027 k( 33) = ( 0.1428571 -0.5234336 0.0000000), wk = 0.0068027 k( 34) = ( 0.1428571 -0.5234336 0.2317979), wk = 0.0068027 k( 35) = ( 0.1428571 -0.5234336 0.4635957), wk = 0.0068027 k( 36) = ( 0.1428571 -0.5234336 -0.6953936), wk = 0.0068027 k( 37) = ( 0.1428571 -0.2855532 0.0000000), wk = 0.0068027 k( 38) = ( 0.1428571 -0.2855532 0.2317979), wk = 0.0068027 k( 39) = ( 0.1428571 -0.2855532 0.4635957), wk = 0.0068027 k( 40) = ( 0.1428571 -0.2855532 -0.6953936), wk = 0.0068027 k( 41) = ( 0.1428571 -0.0476728 0.0000000), wk = 0.0068027 k( 42) = ( 0.1428571 -0.0476728 0.2317979), wk = 0.0068027 k( 43) = ( 0.1428571 -0.0476728 0.4635957), wk = 0.0068027 k( 44) = ( 0.1428571 -0.0476728 -0.6953936), wk = 0.0068027 k( 45) = ( 0.2857143 0.3804151 -0.0000000), wk = 0.0068027 k( 46) = ( 0.2857143 0.3804151 0.2317979), wk = 0.0068027 k( 47) = ( 0.2857143 0.3804151 0.4635957), wk = 0.0068027 k( 48) = ( 0.2857143 0.3804151 -0.6953936), wk = 0.0068027 k( 49) = ( 0.2857143 0.6182955 -0.0000000), wk = 0.0068027 k( 50) = ( 0.2857143 0.6182955 0.2317979), wk = 0.0068027 k( 51) = ( 0.2857143 0.6182955 0.4635957), wk = 0.0068027 k( 52) = ( 0.2857143 0.6182955 -0.6953936), wk = 0.0068027 k( 53) = ( 0.2857143 0.8561759 -0.0000000), wk = 0.0068027 k( 54) = ( 0.2857143 0.8561759 0.2317979), wk = 0.0068027 k( 55) = ( 0.2857143 0.8561759 0.4635957), wk = 0.0068027 k( 56) = ( 0.2857143 0.8561759 -0.6953936), wk = 0.0068027 k( 57) = ( 0.2857143 1.0940563 -0.0000000), wk = 0.0068027 k( 58) = ( 0.2857143 1.0940563 0.2317979), wk = 0.0068027 k( 59) = ( 0.2857143 1.0940563 0.4635957), wk = 0.0068027 k( 60) = ( 0.2857143 1.0940563 -0.6953936), wk = 0.0068027 k( 61) = ( 0.2857143 -0.3332260 0.0000000), wk = 0.0068027 k( 62) = ( 0.2857143 -0.3332260 0.2317979), wk = 0.0068027 k( 63) = ( 0.2857143 -0.3332260 0.4635957), wk = 0.0068027 k( 64) = ( 0.2857143 -0.3332260 -0.6953936), wk = 0.0068027 k( 65) = ( 0.2857143 -0.0953457 0.0000000), wk = 0.0068027 k( 66) = ( 0.2857143 -0.0953457 0.2317979), wk = 0.0068027 k( 67) = ( 0.2857143 -0.0953457 0.4635957), wk = 0.0068027 k( 68) = ( 0.2857143 -0.0953457 -0.6953936), wk = 0.0068027 k( 69) = ( 0.2857143 0.1425347 -0.0000000), wk = 0.0068027 k( 70) = ( 0.2857143 0.1425347 0.2317979), wk = 0.0068027 k( 71) = ( 0.2857143 0.1425347 0.4635957), wk = 0.0068027 k( 72) = ( 0.2857143 0.1425347 -0.6953936), wk = 0.0068027 k( 73) = ( 0.4285714 0.5706227 -0.0000000), wk = 0.0068027 k( 74) = ( 0.4285714 0.5706227 0.2317979), wk = 0.0068027 k( 75) = ( 0.4285714 0.5706227 0.4635957), wk = 0.0068027 k( 76) = ( 0.4285714 0.5706227 -0.6953936), wk = 0.0068027 k( 77) = ( 0.4285714 0.8085031 -0.0000000), wk = 0.0068027 k( 78) = ( 0.4285714 0.8085031 0.2317979), wk = 0.0068027 k( 79) = ( 0.4285714 0.8085031 0.4635957), wk = 0.0068027 k( 80) = ( 0.4285714 0.8085031 -0.6953936), wk = 0.0068027 k( 81) = ( 0.4285714 1.0463834 -0.0000000), wk = 0.0068027 k( 82) = ( 0.4285714 1.0463834 0.2317979), wk = 0.0068027 k( 83) = ( 0.4285714 1.0463834 0.4635957), wk = 0.0068027 k( 84) = ( 0.4285714 1.0463834 -0.6953936), wk = 0.0068027 k( 85) = ( 0.4285714 1.2842638 -0.0000000), wk = 0.0068027 k( 86) = ( 0.4285714 1.2842638 0.2317979), wk = 0.0068027 k( 87) = ( 0.4285714 1.2842638 0.4635957), wk = 0.0068027 k( 88) = ( 0.4285714 1.2842638 -0.6953936), wk = 0.0068027 k( 89) = ( 0.4285714 -0.1430185 0.0000000), wk = 0.0068027 k( 90) = ( 0.4285714 -0.1430185 0.2317979), wk = 0.0068027 k( 91) = ( 0.4285714 -0.1430185 0.4635957), wk = 0.0068027 k( 92) = ( 0.4285714 -0.1430185 -0.6953936), wk = 0.0068027 k( 93) = ( 0.4285714 0.0948619 -0.0000000), wk = 0.0068027 k( 94) = ( 0.4285714 0.0948619 0.2317979), wk = 0.0068027 k( 95) = ( 0.4285714 0.0948619 0.4635957), wk = 0.0068027 k( 96) = ( 0.4285714 0.0948619 -0.6953936), wk = 0.0068027 k( 97) = ( 0.4285714 0.3327423 -0.0000000), wk = 0.0068027 k( 98) = ( 0.4285714 0.3327423 0.2317979), wk = 0.0068027 k( 99) = ( 0.4285714 0.3327423 0.4635957), wk = 0.0068027 k( 100) = ( 0.4285714 0.3327423 -0.6953936), wk = 0.0068027 k( 101) = ( 0.0000000 -0.2378804 0.2317979), wk = 0.0068027 k( 102) = ( 0.0000000 -0.2378804 0.4635957), wk = 0.0068027 k( 103) = ( 0.0000000 -0.4757608 0.2317979), wk = 0.0068027 k( 104) = ( 0.0000000 -0.4757608 0.4635957), wk = 0.0068027 k( 105) = ( 0.0000000 -0.7136412 0.2317979), wk = 0.0068027 k( 106) = ( 0.0000000 -0.7136412 0.4635957), wk = 0.0068027 k( 107) = ( -0.1428571 -0.1902076 0.2317979), wk = 0.0068027 k( 108) = ( -0.1428571 -0.1902076 0.4635957), wk = 0.0068027 k( 109) = ( -0.1428571 -0.4280879 0.2317979), wk = 0.0068027 k( 110) = ( -0.1428571 -0.4280879 0.4635957), wk = 0.0068027 k( 111) = ( -0.1428571 -0.6659683 0.2317979), wk = 0.0068027 k( 112) = ( -0.1428571 -0.6659683 0.4635957), wk = 0.0068027 k( 113) = ( -0.1428571 -0.9038487 0.2317979), wk = 0.0068027 k( 114) = ( -0.1428571 -0.9038487 0.4635957), wk = 0.0068027 k( 115) = ( -0.1428571 0.5234336 0.2317979), wk = 0.0068027 k( 116) = ( -0.1428571 0.5234336 0.4635957), wk = 0.0068027 k( 117) = ( -0.1428571 0.2855532 0.2317979), wk = 0.0068027 k( 118) = ( -0.1428571 0.2855532 0.4635957), wk = 0.0068027 k( 119) = ( -0.1428571 0.0476728 0.2317979), wk = 0.0068027 k( 120) = ( -0.1428571 0.0476728 0.4635957), wk = 0.0068027 k( 121) = ( -0.2857143 -0.3804151 0.2317979), wk = 0.0068027 k( 122) = ( -0.2857143 -0.3804151 0.4635957), wk = 0.0068027 k( 123) = ( -0.2857143 -0.6182955 0.2317979), wk = 0.0068027 k( 124) = ( -0.2857143 -0.6182955 0.4635957), wk = 0.0068027 k( 125) = ( -0.2857143 -0.8561759 0.2317979), wk = 0.0068027 k( 126) = ( -0.2857143 -0.8561759 0.4635957), wk = 0.0068027 k( 127) = ( -0.2857143 -1.0940563 0.2317979), wk = 0.0068027 k( 128) = ( -0.2857143 -1.0940563 0.4635957), wk = 0.0068027 k( 129) = ( -0.2857143 0.3332260 0.2317979), wk = 0.0068027 k( 130) = ( -0.2857143 0.3332260 0.4635957), wk = 0.0068027 k( 131) = ( -0.2857143 0.0953457 0.2317979), wk = 0.0068027 k( 132) = ( -0.2857143 0.0953457 0.4635957), wk = 0.0068027 k( 133) = ( -0.2857143 -0.1425347 0.2317979), wk = 0.0068027 k( 134) = ( -0.2857143 -0.1425347 0.4635957), wk = 0.0068027 k( 135) = ( -0.4285714 -0.5706227 0.2317979), wk = 0.0068027 k( 136) = ( -0.4285714 -0.5706227 0.4635957), wk = 0.0068027 k( 137) = ( -0.4285714 -0.8085031 0.2317979), wk = 0.0068027 k( 138) = ( -0.4285714 -0.8085031 0.4635957), wk = 0.0068027 k( 139) = ( -0.4285714 -1.0463834 0.2317979), wk = 0.0068027 k( 140) = ( -0.4285714 -1.0463834 0.4635957), wk = 0.0068027 k( 141) = ( -0.4285714 -1.2842638 0.2317979), wk = 0.0068027 k( 142) = ( -0.4285714 -1.2842638 0.4635957), wk = 0.0068027 k( 143) = ( -0.4285714 0.1430185 0.2317979), wk = 0.0068027 k( 144) = ( -0.4285714 0.1430185 0.4635957), wk = 0.0068027 k( 145) = ( -0.4285714 -0.0948619 0.2317979), wk = 0.0068027 k( 146) = ( -0.4285714 -0.0948619 0.4635957), wk = 0.0068027 k( 147) = ( -0.4285714 -0.3327423 0.2317979), wk = 0.0068027 k( 148) = ( -0.4285714 -0.3327423 0.4635957), wk = 0.0068027 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034014 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0068027 k( 6) = ( 0.0000000 0.1428571 0.1666667), wk = 0.0068027 k( 7) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0068027 k( 8) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0068027 k( 9) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0068027 k( 10) = ( 0.0000000 0.2857143 0.1666667), wk = 0.0068027 k( 11) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0068027 k( 12) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0068027 k( 13) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0068027 k( 14) = ( 0.0000000 0.4285714 0.1666667), wk = 0.0068027 k( 15) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0068027 k( 16) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0068027 k( 17) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0068027 k( 18) = ( 0.1428571 0.0000000 0.1666667), wk = 0.0068027 k( 19) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0068027 k( 20) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0068027 k( 21) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0068027 k( 22) = ( 0.1428571 0.1428571 0.1666667), wk = 0.0068027 k( 23) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0068027 k( 24) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0068027 k( 25) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0068027 k( 26) = ( 0.1428571 0.2857143 0.1666667), wk = 0.0068027 k( 27) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0068027 k( 28) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0068027 k( 29) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0068027 k( 30) = ( 0.1428571 0.4285714 0.1666667), wk = 0.0068027 k( 31) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0068027 k( 32) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0068027 k( 33) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0068027 k( 34) = ( 0.1428571 -0.4285714 0.1666667), wk = 0.0068027 k( 35) = ( 0.1428571 -0.4285714 0.3333333), wk = 0.0068027 k( 36) = ( 0.1428571 -0.4285714 -0.5000000), wk = 0.0068027 k( 37) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0068027 k( 38) = ( 0.1428571 -0.2857143 0.1666667), wk = 0.0068027 k( 39) = ( 0.1428571 -0.2857143 0.3333333), wk = 0.0068027 k( 40) = ( 0.1428571 -0.2857143 -0.5000000), wk = 0.0068027 k( 41) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0068027 k( 42) = ( 0.1428571 -0.1428571 0.1666667), wk = 0.0068027 k( 43) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0068027 k( 44) = ( 0.1428571 -0.1428571 -0.5000000), wk = 0.0068027 k( 45) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0068027 k( 46) = ( 0.2857143 0.0000000 0.1666667), wk = 0.0068027 k( 47) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0068027 k( 48) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0068027 k( 49) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0068027 k( 50) = ( 0.2857143 0.1428571 0.1666667), wk = 0.0068027 k( 51) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0068027 k( 52) = ( 0.2857143 0.1428571 -0.5000000), wk = 0.0068027 k( 53) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0068027 k( 54) = ( 0.2857143 0.2857143 0.1666667), wk = 0.0068027 k( 55) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0068027 k( 56) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0068027 k( 57) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0068027 k( 58) = ( 0.2857143 0.4285714 0.1666667), wk = 0.0068027 k( 59) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0068027 k( 60) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0068027 k( 61) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0068027 k( 62) = ( 0.2857143 -0.4285714 0.1666667), wk = 0.0068027 k( 63) = ( 0.2857143 -0.4285714 0.3333333), wk = 0.0068027 k( 64) = ( 0.2857143 -0.4285714 -0.5000000), wk = 0.0068027 k( 65) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0068027 k( 66) = ( 0.2857143 -0.2857143 0.1666667), wk = 0.0068027 k( 67) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0068027 k( 68) = ( 0.2857143 -0.2857143 -0.5000000), wk = 0.0068027 k( 69) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0068027 k( 70) = ( 0.2857143 -0.1428571 0.1666667), wk = 0.0068027 k( 71) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0068027 k( 72) = ( 0.2857143 -0.1428571 -0.5000000), wk = 0.0068027 k( 73) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0068027 k( 74) = ( 0.4285714 0.0000000 0.1666667), wk = 0.0068027 k( 75) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0068027 k( 76) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0068027 k( 77) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0068027 k( 78) = ( 0.4285714 0.1428571 0.1666667), wk = 0.0068027 k( 79) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0068027 k( 80) = ( 0.4285714 0.1428571 -0.5000000), wk = 0.0068027 k( 81) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0068027 k( 82) = ( 0.4285714 0.2857143 0.1666667), wk = 0.0068027 k( 83) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0068027 k( 84) = ( 0.4285714 0.2857143 -0.5000000), wk = 0.0068027 k( 85) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0068027 k( 86) = ( 0.4285714 0.4285714 0.1666667), wk = 0.0068027 k( 87) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0068027 k( 88) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0068027 k( 89) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0068027 k( 90) = ( 0.4285714 -0.4285714 0.1666667), wk = 0.0068027 k( 91) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0068027 k( 92) = ( 0.4285714 -0.4285714 -0.5000000), wk = 0.0068027 k( 93) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0068027 k( 94) = ( 0.4285714 -0.2857143 0.1666667), wk = 0.0068027 k( 95) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0068027 k( 96) = ( 0.4285714 -0.2857143 -0.5000000), wk = 0.0068027 k( 97) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0068027 k( 98) = ( 0.4285714 -0.1428571 0.1666667), wk = 0.0068027 k( 99) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0068027 k( 100) = ( 0.4285714 -0.1428571 -0.5000000), wk = 0.0068027 k( 101) = ( 0.0000000 -0.1428571 0.1666667), wk = 0.0068027 k( 102) = ( 0.0000000 -0.1428571 0.3333333), wk = 0.0068027 k( 103) = ( 0.0000000 -0.2857143 0.1666667), wk = 0.0068027 k( 104) = ( 0.0000000 -0.2857143 0.3333333), wk = 0.0068027 k( 105) = ( 0.0000000 -0.4285714 0.1666667), wk = 0.0068027 k( 106) = ( 0.0000000 -0.4285714 0.3333333), wk = 0.0068027 k( 107) = ( -0.1428571 -0.0000000 0.1666667), wk = 0.0068027 k( 108) = ( -0.1428571 -0.0000000 0.3333333), wk = 0.0068027 k( 109) = ( -0.1428571 -0.1428571 0.1666667), wk = 0.0068027 k( 110) = ( -0.1428571 -0.1428571 0.3333333), wk = 0.0068027 k( 111) = ( -0.1428571 -0.2857143 0.1666667), wk = 0.0068027 k( 112) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0068027 k( 113) = ( -0.1428571 -0.4285714 0.1666667), wk = 0.0068027 k( 114) = ( -0.1428571 -0.4285714 0.3333333), wk = 0.0068027 k( 115) = ( -0.1428571 0.4285714 0.1666667), wk = 0.0068027 k( 116) = ( -0.1428571 0.4285714 0.3333333), wk = 0.0068027 k( 117) = ( -0.1428571 0.2857143 0.1666667), wk = 0.0068027 k( 118) = ( -0.1428571 0.2857143 0.3333333), wk = 0.0068027 k( 119) = ( -0.1428571 0.1428571 0.1666667), wk = 0.0068027 k( 120) = ( -0.1428571 0.1428571 0.3333333), wk = 0.0068027 k( 121) = ( -0.2857143 -0.0000000 0.1666667), wk = 0.0068027 k( 122) = ( -0.2857143 -0.0000000 0.3333333), wk = 0.0068027 k( 123) = ( -0.2857143 -0.1428571 0.1666667), wk = 0.0068027 k( 124) = ( -0.2857143 -0.1428571 0.3333333), wk = 0.0068027 k( 125) = ( -0.2857143 -0.2857143 0.1666667), wk = 0.0068027 k( 126) = ( -0.2857143 -0.2857143 0.3333333), wk = 0.0068027 k( 127) = ( -0.2857143 -0.4285714 0.1666667), wk = 0.0068027 k( 128) = ( -0.2857143 -0.4285714 0.3333333), wk = 0.0068027 k( 129) = ( -0.2857143 0.4285714 0.1666667), wk = 0.0068027 k( 130) = ( -0.2857143 0.4285714 0.3333333), wk = 0.0068027 k( 131) = ( -0.2857143 0.2857143 0.1666667), wk = 0.0068027 k( 132) = ( -0.2857143 0.2857143 0.3333333), wk = 0.0068027 k( 133) = ( -0.2857143 0.1428571 0.1666667), wk = 0.0068027 k( 134) = ( -0.2857143 0.1428571 0.3333333), wk = 0.0068027 k( 135) = ( -0.4285714 -0.0000000 0.1666667), wk = 0.0068027 k( 136) = ( -0.4285714 -0.0000000 0.3333333), wk = 0.0068027 k( 137) = ( -0.4285714 -0.1428571 0.1666667), wk = 0.0068027 k( 138) = ( -0.4285714 -0.1428571 0.3333333), wk = 0.0068027 k( 139) = ( -0.4285714 -0.2857143 0.1666667), wk = 0.0068027 k( 140) = ( -0.4285714 -0.2857143 0.3333333), wk = 0.0068027 k( 141) = ( -0.4285714 -0.4285714 0.1666667), wk = 0.0068027 k( 142) = ( -0.4285714 -0.4285714 0.3333333), wk = 0.0068027 k( 143) = ( -0.4285714 0.4285714 0.1666667), wk = 0.0068027 k( 144) = ( -0.4285714 0.4285714 0.3333333), wk = 0.0068027 k( 145) = ( -0.4285714 0.2857143 0.1666667), wk = 0.0068027 k( 146) = ( -0.4285714 0.2857143 0.3333333), wk = 0.0068027 k( 147) = ( -0.4285714 0.1428571 0.1666667), wk = 0.0068027 k( 148) = ( -0.4285714 0.1428571 0.3333333), wk = 0.0068027 Dense grid: 46621 G-vectors FFT dimensions: ( 60, 60, 45) Smooth grid: 21893 G-vectors FFT dimensions: ( 45, 45, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 162, 36) NL pseudopotentials 0.17 Mb ( 81, 136) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1296) G-vector shells 0.01 Mb ( 662) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 162, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 136, 2, 36) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 27.98733, renormalised to 28.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 38.7 Mb Self-consistent Calculation iteration # 1 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.97E-04, avg # of iterations = 2.8 total cpu time spent up to now is 22.4 secs total energy = -177.17978277 Ry Harris-Foulkes estimate = -177.23707630 Ry estimated scf accuracy < 0.09077391 Ry iteration # 2 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-04, avg # of iterations = 3.4 total cpu time spent up to now is 33.5 secs total energy = -177.16652620 Ry Harris-Foulkes estimate = -177.26314572 Ry estimated scf accuracy < 0.25147846 Ry iteration # 3 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-04, avg # of iterations = 2.7 total cpu time spent up to now is 42.5 secs total energy = -177.21447540 Ry Harris-Foulkes estimate = -177.21764640 Ry estimated scf accuracy < 0.00975673 Ry iteration # 4 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-05, avg # of iterations = 2.3 total cpu time spent up to now is 51.3 secs total energy = -177.21609275 Ry Harris-Foulkes estimate = -177.21626479 Ry estimated scf accuracy < 0.00055281 Ry iteration # 5 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.97E-06, avg # of iterations = 5.5 total cpu time spent up to now is 62.8 secs total energy = -177.21619297 Ry Harris-Foulkes estimate = -177.21619759 Ry estimated scf accuracy < 0.00000897 Ry iteration # 6 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-08, avg # of iterations = 3.9 total cpu time spent up to now is 73.8 secs total energy = -177.21619810 Ry Harris-Foulkes estimate = -177.21619809 Ry estimated scf accuracy < 0.00000012 Ry iteration # 7 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-10, avg # of iterations = 3.5 total cpu time spent up to now is 83.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2735 PWs) bands (ev): -33.8618 -33.8618 -33.8321 -33.8321 -14.8841 -14.8841 -14.7678 -14.7678 -13.5022 -13.5022 -13.4052 -13.4052 -13.3298 -13.3298 -13.3026 -13.3026 1.1166 1.1166 4.6815 4.6815 6.8355 6.8355 7.7036 7.7036 7.8432 7.8432 9.2211 9.2211 9.3103 9.3103 10.1984 10.1984 11.0081 11.0081 11.1892 11.1895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2318 ( 2773 PWs) bands (ev): -33.8595 -33.8595 -33.8338 -33.8338 -14.8795 -14.8795 -14.7789 -14.7789 -13.4970 -13.4970 -13.4059 -13.4059 -13.3424 -13.3424 -13.3083 -13.3083 1.3550 1.3550 4.7376 4.7376 6.6331 6.6331 6.9811 6.9811 8.4655 8.4655 8.8994 8.8994 9.1828 9.1828 10.1805 10.1805 10.3411 10.3411 11.4478 11.4507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4636 ( 2760 PWs) bands (ev): -33.8533 -33.8533 -33.8385 -33.8385 -14.8647 -14.8647 -14.8068 -14.8068 -13.4808 -13.4808 -13.4183 -13.4183 -13.3576 -13.3576 -13.3239 -13.3239 2.0368 2.0368 4.2259 4.2259 6.2995 6.2995 7.3436 7.3436 8.0724 8.0724 8.3404 8.3404 9.0260 9.0260 9.5569 9.5569 10.7282 10.7282 11.7482 11.7483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6954 ( 2760 PWs) bands (ev): -33.8455 -33.8455 -33.8455 -33.8455 -14.8391 -14.8391 -14.8391 -14.8391 -13.4519 -13.4519 -13.4519 -13.4519 -13.3450 -13.3450 -13.3450 -13.3450 3.0673 3.0673 3.0673 3.0673 7.0310 7.0310 7.0310 7.0310 7.8723 7.8723 7.8723 7.8723 9.1129 9.1129 9.1129 9.1129 11.6569 11.6569 11.6569 11.6570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2379-0.0000 ( 2738 PWs) bands (ev): -33.8587 -33.8587 -33.8319 -33.8319 -14.8844 -14.8844 -14.7807 -14.7807 -13.4929 -13.4929 -13.4251 -13.4251 -13.3322 -13.3322 -13.3243 -13.3243 1.3438 1.3438 4.8326 4.8326 6.7027 6.7027 7.8598 7.8598 7.9280 7.9280 8.3355 8.3355 9.6928 9.6928 10.0449 10.0449 10.1948 10.1948 10.4108 10.4108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2379 0.2318 ( 2738 PWs) bands (ev): -33.8566 -33.8566 -33.8334 -33.8334 -14.8804 -14.8804 -14.7907 -14.7907 -13.4895 -13.4895 -13.4232 -13.4232 -13.3508 -13.3508 -13.3242 -13.3242 1.5697 1.5697 4.8688 4.8688 6.6132 6.6132 7.0703 7.0703 8.2866 8.2866 8.5082 8.5082 9.2249 9.2249 9.3612 9.3612 10.6067 10.6067 11.1358 11.1359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2379 0.4636 ( 2751 PWs) bands (ev): -33.8510 -33.8510 -33.8376 -33.8376 -14.8675 -14.8675 -14.8159 -14.8159 -13.4790 -13.4790 -13.4237 -13.4237 -13.3758 -13.3758 -13.3353 -13.3353 2.2169 2.2169 4.3219 4.3219 6.3953 6.3953 7.4418 7.4418 7.9954 7.9954 8.3701 8.3701 8.6297 8.6297 8.9414 8.9414 11.1235 11.1235 11.7175 11.7176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0602 0.0602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2379-0.6954 ( 2756 PWs) bands (ev): -33.8439 -33.8439 -33.8439 -33.8439 -14.8452 -14.8452 -14.8445 -14.8445 -13.4666 -13.4666 -13.4376 -13.4376 -13.3766 -13.3766 -13.3460 -13.3460 3.1970 3.1970 3.2021 3.2021 7.0756 7.0756 7.0870 7.0870 7.9892 7.9892 7.9990 7.9990 8.6723 8.6723 8.6729 8.6729 11.7170 11.7170 11.7264 11.7264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4758-0.0000 ( 2731 PWs) bands (ev): -33.8511 -33.8511 -33.8324 -33.8324 -14.8838 -14.8838 -14.8132 -14.8132 -13.4789 -13.4789 -13.4574 -13.4574 -13.3769 -13.3769 -13.3353 -13.3353 1.9415 1.9415 5.1798 5.1798 6.3104 6.3104 7.6969 7.6969 7.7270 7.7270 8.1490 8.1490 9.1762 9.1762 9.4730 9.4730 9.7954 9.7954 10.7556 10.7557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4758 0.2318 ( 2733 PWs) bands (ev): -33.8494 -33.8494 -33.8333 -33.8333 -14.8815 -14.8815 -14.8204 -14.8204 -13.4842 -13.4842 -13.4461 -13.4461 -13.3909 -13.3909 -13.3397 -13.3397 2.1326 2.1326 5.1720 5.1720 6.3815 6.3815 7.0882 7.0882 7.7678 7.7678 8.1720 8.1720 8.8229 8.8229 9.2040 9.2040 10.3882 10.3882 11.1295 11.1295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4758 0.4636 ( 2738 PWs) bands (ev): -33.8453 -33.8453 -33.8361 -33.8361 -14.8736 -14.8736 -14.8384 -14.8384 -13.4865 -13.4865 -13.4286 -13.4286 -13.4171 -13.4171 -13.3534 -13.3534 2.6830 2.6830 4.5460 4.5460 6.5613 6.5613 7.2695 7.2695 7.5655 7.5655 8.1491 8.1491 8.3505 8.3505 8.7534 8.7534 11.1271 11.1271 11.7514 11.7514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4758-0.6954 ( 2744 PWs) bands (ev): -33.8404 -33.8404 -33.8404 -33.8404 -14.8590 -14.8590 -14.8581 -14.8581 -13.4830 -13.4830 -13.4409 -13.4409 -13.4089 -13.4089 -13.3648 -13.3648 3.5292 3.5292 3.5357 3.5357 7.0711 7.0711 7.0935 7.0935 7.8249 7.8249 7.8383 7.8383 8.3976 8.3976 8.4083 8.4083 11.6766 11.6766 11.6859 11.6859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.7136-0.0000 ( 2758 PWs) bands (ev): -33.8427 -33.8427 -33.8352 -33.8352 -14.8766 -14.8766 -14.8478 -14.8478 -13.4892 -13.4892 -13.4728 -13.4728 -13.3909 -13.3909 -13.3512 -13.3512 2.5904 2.5904 5.1825 5.1825 6.3368 6.3368 7.0146 7.0146 7.4631 7.4631 8.2318 8.2318 8.7807 8.7807 9.1751 9.1751 10.2193 10.2193 10.3881 10.3881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7136 0.2318 ( 2747 PWs) bands (ev): -33.8418 -33.8418 -33.8353 -33.8353 -14.8767 -14.8767 -14.8517 -14.8517 -13.4986 -13.4986 -13.4594 -13.4594 -13.4043 -13.4043 -13.3538 -13.3538 2.7385 2.7385 5.2474 5.2474 6.1383 6.1383 6.9586 6.9586 7.5246 7.5246 7.9255 7.9255 8.7255 8.7255 8.9365 8.9365 10.5865 10.5865 10.8057 10.8057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7136 0.4636 ( 2739 PWs) bands (ev): -33.8397 -33.8397 -33.8360 -33.8360 -14.8755 -14.8755 -14.8611 -14.8611 -13.5013 -13.5013 -13.4596 -13.4596 -13.4121 -13.4121 -13.3667 -13.3667 3.1717 3.1717 4.7078 4.7078 6.3501 6.3501 7.1324 7.1324 7.3598 7.3598 7.6821 7.6821 8.4923 8.4923 8.7125 8.7125 11.2567 11.2567 11.5790 11.5790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7136-0.6954 ( 2728 PWs) bands (ev): -33.8375 -33.8375 -33.8375 -33.8375 -14.8707 -14.8707 -14.8702 -14.8702 -13.4927 -13.4927 -13.4785 -13.4785 -13.3976 -13.3976 -13.3825 -13.3825 3.8561 3.8561 3.8590 3.8590 6.9185 6.9185 6.9312 6.9312 7.3873 7.3873 7.3944 7.3944 8.5935 8.5935 8.6015 8.6015 11.8748 11.8748 11.8794 11.8794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4775 0.4775 0.3369 0.3369 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1902-0.0000 ( 2738 PWs) bands (ev): -33.8587 -33.8587 -33.8319 -33.8319 -14.8844 -14.8844 -14.7807 -14.7807 -13.4929 -13.4929 -13.4251 -13.4251 -13.3322 -13.3322 -13.3243 -13.3243 1.3438 1.3438 4.8326 4.8326 6.7027 6.7027 7.8598 7.8598 7.9280 7.9280 8.3355 8.3355 9.6928 9.6928 10.0449 10.0449 10.1948 10.1948 10.4108 10.4108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1902 0.2318 ( 2738 PWs) bands (ev): -33.8566 -33.8566 -33.8334 -33.8334 -14.8804 -14.8804 -14.7907 -14.7907 -13.4895 -13.4895 -13.4232 -13.4232 -13.3508 -13.3508 -13.3242 -13.3242 1.5697 1.5697 4.8688 4.8688 6.6132 6.6132 7.0703 7.0703 8.2866 8.2866 8.5082 8.5082 9.2249 9.2249 9.3612 9.3612 10.6067 10.6067 11.1358 11.1359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1902 0.4636 ( 2751 PWs) bands (ev): -33.8510 -33.8510 -33.8376 -33.8376 -14.8675 -14.8675 -14.8159 -14.8159 -13.4790 -13.4790 -13.4237 -13.4237 -13.3758 -13.3758 -13.3353 -13.3353 2.2169 2.2169 4.3219 4.3219 6.3953 6.3953 7.4418 7.4418 7.9954 7.9954 8.3701 8.3701 8.6297 8.6297 8.9414 8.9414 11.1235 11.1235 11.7175 11.7176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0602 0.0602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1902-0.6954 ( 2756 PWs) bands (ev): -33.8439 -33.8439 -33.8439 -33.8439 -14.8452 -14.8452 -14.8445 -14.8445 -13.4666 -13.4666 -13.4376 -13.4376 -13.3766 -13.3766 -13.3460 -13.3460 3.1970 3.1970 3.2021 3.2021 7.0756 7.0756 7.0870 7.0870 7.9892 7.9892 7.9990 7.9990 8.6723 8.6723 8.6729 8.6729 11.7170 11.7170 11.7264 11.7264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0028 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4281-0.0000 ( 2723 PWs) bands (ev): -33.8517 -33.8517 -33.8318 -33.8318 -14.8864 -14.8864 -14.8103 -14.8103 -13.4818 -13.4818 -13.4587 -13.4587 -13.3767 -13.3767 -13.3306 -13.3306 1.8855 1.8855 5.4683 5.4683 5.9770 5.9770 7.7813 7.7813 7.9217 7.9217 8.0724 8.0724 9.3119 9.3119 9.3860 9.3860 9.4194 9.4194 11.0606 11.0607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4281 0.2318 ( 2732 PWs) bands (ev): -33.8499 -33.8499 -33.8328 -33.8328 -14.8837 -14.8837 -14.8179 -14.8179 -13.4850 -13.4850 -13.4481 -13.4481 -13.3903 -13.3903 -13.3374 -13.3374 2.0777 2.0777 5.3214 5.3214 6.2189 6.2189 7.1443 7.1443 7.9754 7.9754 8.0348 8.0348 8.9089 8.9089 9.0572 9.0572 10.3471 10.3471 11.2807 11.2807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4281 0.4636 ( 2744 PWs) bands (ev): -33.8457 -33.8457 -33.8358 -33.8358 -14.8747 -14.8747 -14.8367 -14.8367 -13.4839 -13.4839 -13.4262 -13.4262 -13.4204 -13.4204 -13.3554 -13.3554 2.6309 2.6309 4.5233 4.5233 6.8726 6.8726 7.0118 7.0118 7.8011 7.8011 8.1226 8.1226 8.3477 8.3477 8.6169 8.6169 11.2633 11.2633 11.7941 11.7959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1406 0.1406 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4281-0.6954 ( 2750 PWs) bands (ev): -33.8404 -33.8404 -33.8404 -33.8404 -14.8588 -14.8588 -14.8576 -14.8576 -13.4775 -13.4775 -13.4413 -13.4413 -13.4089 -13.4089 -13.3706 -13.3706 3.4837 3.4837 3.4875 3.4875 7.2883 7.2883 7.3190 7.3190 7.8431 7.8431 7.8473 7.8473 8.2305 8.2305 8.2617 8.2617 11.6429 11.6429 11.6509 11.6509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1429 0.6660-0.0000 ( 2747 PWs) bands (ev): -33.8435 -33.8435 -33.8343 -33.8343 -14.8800 -14.8800 -14.8442 -14.8442 -13.4888 -13.4888 -13.4749 -13.4749 -13.3941 -13.3941 -13.3459 -13.3459 2.5498 2.5498 5.2576 5.2576 6.2775 6.2775 7.0113 7.0113 7.5010 7.5010 8.1704 8.1704 8.8498 8.8498 9.4556 9.4556 9.9460 9.9460 10.1354 10.1354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6660 0.2318 ( 2737 PWs) bands (ev): -33.8425 -33.8425 -33.8346 -33.8346 -14.8796 -14.8796 -14.8486 -14.8486 -13.4981 -13.4981 -13.4603 -13.4603 -13.4066 -13.4066 -13.3508 -13.3508 2.6956 2.6956 5.4367 5.4367 5.8335 5.8335 7.1805 7.1805 7.5228 7.5228 7.9173 7.9173 8.7276 8.7276 8.9920 8.9920 10.5667 10.5667 10.6824 10.6824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6660 0.4636 ( 2737 PWs) bands (ev): -33.8401 -33.8401 -33.8356 -33.8356 -14.8771 -14.8771 -14.8592 -14.8592 -13.4995 -13.4995 -13.4589 -13.4589 -13.4143 -13.4143 -13.3672 -13.3672 3.1253 3.1253 4.7215 4.7215 6.2373 6.2373 7.2988 7.2988 7.4806 7.4806 7.6925 7.6925 8.5548 8.5548 8.6686 8.6686 11.2477 11.2477 11.3976 11.3976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9401 0.9401 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6660-0.6954 ( 2734 PWs) bands (ev): -33.8375 -33.8375 -33.8375 -33.8375 -14.8707 -14.8707 -14.8698 -14.8698 -13.4847 -13.4847 -13.4834 -13.4834 -13.3917 -13.3917 -13.3917 -13.3917 3.8156 3.8156 3.8197 3.8197 6.9868 6.9868 6.9886 6.9886 7.4285 7.4285 7.4633 7.4633 8.6067 8.6067 8.6260 8.6260 11.6656 11.6656 11.6685 11.6685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2575 0.2575 0.0774 0.0774 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.9038-0.0000 ( 2739 PWs) bands (ev): -33.8411 -33.8411 -33.8367 -33.8367 -14.8705 -14.8705 -14.8540 -14.8540 -13.4892 -13.4892 -13.4706 -13.4706 -13.3851 -13.3851 -13.3595 -13.3595 2.6405 2.6405 5.2442 5.2442 5.9468 5.9468 7.4028 7.4028 7.4093 7.4093 8.2916 8.2916 8.8244 8.8244 9.0949 9.0949 10.0561 10.0561 10.6717 10.6717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.9038 0.2318 ( 2740 PWs) bands (ev): -33.8405 -33.8405 -33.8366 -33.8366 -14.8714 -14.8714 -14.8572 -14.8572 -13.4987 -13.4987 -13.4593 -13.4593 -13.3996 -13.3996 -13.3586 -13.3586 2.7917 2.7917 5.2603 5.2603 5.9646 5.9646 6.9895 6.9895 7.6067 7.6067 7.9264 7.9264 8.7791 8.7791 8.9974 8.9974 10.1970 10.1970 11.0423 11.0423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.9038 0.4636 ( 2736 PWs) bands (ev): -33.8390 -33.8390 -33.8367 -33.8367 -14.8726 -14.8726 -14.8644 -14.8644 -13.5044 -13.5044 -13.4581 -13.4581 -13.4115 -13.4115 -13.3654 -13.3654 3.2305 3.2305 4.7299 4.7299 6.2812 6.2812 6.9177 6.9177 7.4510 7.4510 7.6957 7.6957 8.5455 8.5455 8.7161 8.7161 10.9240 10.9240 11.7043 11.7043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9688 0.9688 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.9038-0.6954 ( 2740 PWs) bands (ev): -33.8375 -33.8375 -33.8375 -33.8375 -14.8708 -14.8708 -14.8706 -14.8706 -13.5024 -13.5024 -13.4693 -13.4693 -13.4063 -13.4063 -13.3728 -13.3728 3.9065 3.9065 3.9190 3.9190 6.7169 6.7169 6.7264 6.7264 7.4619 7.4619 7.4974 7.4974 8.6041 8.6041 8.6076 8.6076 11.7582 11.7582 11.7623 11.7623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2955 0.2955 0.2449 0.2449 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5234 0.0000 ( 2746 PWs) bands (ev): -33.8496 -33.8496 -33.8339 -33.8339 -14.8769 -14.8769 -14.8204 -14.8204 -13.4725 -13.4725 -13.4531 -13.4531 -13.3770 -13.3770 -13.3471 -13.3471 2.0800 2.0800 4.8160 4.8160 6.6386 6.6386 7.5623 7.5623 7.6018 7.6018 8.2951 8.2951 9.2036 9.2036 9.4244 9.4244 10.3549 10.3549 10.4653 10.4653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5234 0.2318 ( 2733 PWs) bands (ev): -33.8482 -33.8482 -33.8346 -33.8346 -14.8757 -14.8757 -14.8268 -14.8268 -13.4819 -13.4819 -13.4428 -13.4428 -13.3909 -13.3909 -13.3460 -13.3460 2.2686 2.2686 4.9080 4.9080 6.6065 6.6065 6.9110 6.9110 7.6779 7.6779 8.2872 8.2872 8.8710 8.8710 9.2935 9.2935 10.3782 10.3782 10.9402 10.9402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5234 0.4636 ( 2730 PWs) bands (ev): -33.8446 -33.8446 -33.8368 -33.8368 -14.8707 -14.8707 -14.8426 -14.8426 -13.4915 -13.4915 -13.4342 -13.4342 -13.4096 -13.4096 -13.3495 -13.3495 2.8123 2.8123 4.5946 4.5946 6.2075 6.2075 7.0915 7.0915 7.5256 7.5256 8.1985 8.1985 8.5167 8.5167 8.9698 8.9698 10.6854 10.6854 11.6657 11.6657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5234-0.6954 ( 2736 PWs) bands (ev): -33.8403 -33.8403 -33.8403 -33.8403 -14.8596 -14.8596 -14.8592 -14.8592 -13.4939 -13.4939 -13.4401 -13.4401 -13.4088 -13.4088 -13.3534 -13.3534 3.6423 3.6423 3.6557 3.6557 6.6500 6.6500 6.6553 6.6553 7.8560 7.8560 7.8773 7.8773 8.6749 8.6749 8.6759 8.6759 11.3148 11.3148 11.3165 11.3165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0023 0.0023 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2856 0.0000 ( 2724 PWs) bands (ev): -33.8575 -33.8575 -33.8331 -33.8331 -14.8784 -14.8784 -14.7871 -14.7871 -13.4817 -13.4817 -13.4248 -13.4248 -13.3419 -13.3419 -13.3278 -13.3278 1.4869 1.4869 4.4841 4.4841 6.9703 6.9703 7.7563 7.7563 7.9782 7.9782 8.2865 8.2865 9.7374 9.7374 9.7810 9.7810 10.4414 10.4414 10.7420 10.7420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2856 0.2318 ( 2743 PWs) bands (ev): -33.8555 -33.8555 -33.8344 -33.8344 -14.8755 -14.8755 -14.7965 -14.7965 -13.4821 -13.4821 -13.4240 -13.4240 -13.3575 -13.3575 -13.3249 -13.3249 1.7062 1.7062 4.6320 4.6320 6.3660 6.3660 7.4869 7.4869 8.0896 8.0896 8.4879 8.4879 9.3098 9.3098 9.7290 9.7290 10.2901 10.2901 11.0919 11.0919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2856 0.4636 ( 2753 PWs) bands (ev): -33.8504 -33.8504 -33.8382 -33.8382 -14.8653 -14.8653 -14.8198 -14.8198 -13.4802 -13.4802 -13.4312 -13.4312 -13.3714 -13.3714 -13.3301 -13.3301 2.3362 2.3362 4.3925 4.3925 5.8469 5.8469 7.4705 7.4705 8.0741 8.0741 8.3501 8.3501 8.9355 8.9355 9.1647 9.1647 10.9406 10.9406 11.4678 11.4679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2856-0.6954 ( 2744 PWs) bands (ev): -33.8439 -33.8439 -33.8439 -33.8439 -14.8461 -14.8461 -14.8457 -14.8457 -13.4749 -13.4749 -13.4443 -13.4443 -13.3688 -13.3688 -13.3368 -13.3368 3.2963 3.2963 3.3041 3.3041 6.5834 6.5834 6.5844 6.5844 8.3563 8.3563 8.3601 8.3601 8.8376 8.8376 8.8383 8.8383 11.4328 11.4328 11.4340 11.4340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0477 0.0000 ( 2730 PWs) bands (ev): -33.8611 -33.8611 -33.8327 -33.8327 -14.8807 -14.8807 -14.7714 -14.7714 -13.4959 -13.4959 -13.4046 -13.4046 -13.3361 -13.3361 -13.3043 -13.3043 1.1981 1.1981 4.4914 4.4914 6.8685 6.8685 7.8065 7.8065 7.8481 7.8481 9.1078 9.1078 9.3380 9.3380 10.2178 10.2178 11.0704 11.0704 11.1032 11.1032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0477 0.2318 ( 2752 PWs) bands (ev): -33.8589 -33.8589 -33.8343 -33.8343 -14.8767 -14.8767 -14.7822 -14.7822 -13.4925 -13.4925 -13.4066 -13.4066 -13.3470 -13.3470 -13.3079 -13.3079 1.4323 1.4323 4.6174 4.6174 6.3345 6.3345 7.3397 7.3397 8.2829 8.2829 9.1283 9.1283 9.2362 9.2362 10.1674 10.1674 10.4093 10.4093 11.1996 11.1997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0477 0.4636 ( 2748 PWs) bands (ev): -33.8530 -33.8530 -33.8387 -33.8387 -14.8635 -14.8635 -14.8091 -14.8091 -13.4806 -13.4806 -13.4236 -13.4236 -13.3551 -13.3551 -13.3206 -13.3206 2.1030 2.1030 4.2701 4.2701 5.9148 5.9148 7.6503 7.6503 7.7157 7.7157 8.7528 8.7528 9.0997 9.0997 9.6257 9.6257 10.7000 10.7000 11.5524 11.5525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0477-0.6954 ( 2752 PWs) bands (ev): -33.8455 -33.8455 -33.8455 -33.8455 -14.8398 -14.8398 -14.8398 -14.8398 -13.4560 -13.4560 -13.4560 -13.4560 -13.3402 -13.3402 -13.3402 -13.3402 3.1215 3.1215 3.1215 3.1215 6.6921 6.6921 6.6921 6.6921 8.1931 8.1931 8.1931 8.1931 9.1864 9.1864 9.1864 9.1864 11.6264 11.6265 11.6265 11.6267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3804-0.0000 ( 2731 PWs) bands (ev): -33.8511 -33.8511 -33.8324 -33.8324 -14.8838 -14.8838 -14.8132 -14.8132 -13.4789 -13.4789 -13.4574 -13.4574 -13.3769 -13.3769 -13.3353 -13.3353 1.9415 1.9415 5.1798 5.1798 6.3104 6.3104 7.6969 7.6969 7.7270 7.7270 8.1490 8.1490 9.1762 9.1762 9.4730 9.4730 9.7954 9.7954 10.7557 10.7557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3804 0.2318 ( 2733 PWs) bands (ev): -33.8494 -33.8494 -33.8333 -33.8333 -14.8815 -14.8815 -14.8204 -14.8204 -13.4842 -13.4842 -13.4461 -13.4461 -13.3909 -13.3909 -13.3397 -13.3397 2.1326 2.1326 5.1720 5.1720 6.3815 6.3815 7.0882 7.0882 7.7678 7.7678 8.1720 8.1720 8.8229 8.8229 9.2040 9.2040 10.3882 10.3882 11.1295 11.1295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3804 0.4636 ( 2738 PWs) bands (ev): -33.8453 -33.8453 -33.8361 -33.8361 -14.8736 -14.8736 -14.8384 -14.8384 -13.4865 -13.4865 -13.4286 -13.4286 -13.4171 -13.4171 -13.3534 -13.3534 2.6830 2.6830 4.5460 4.5460 6.5612 6.5612 7.2695 7.2695 7.5655 7.5655 8.1491 8.1491 8.3505 8.3505 8.7533 8.7534 11.1271 11.1271 11.7514 11.7514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3804-0.6954 ( 2744 PWs) bands (ev): -33.8404 -33.8404 -33.8404 -33.8404 -14.8590 -14.8590 -14.8581 -14.8581 -13.4830 -13.4830 -13.4409 -13.4409 -13.4089 -13.4089 -13.3648 -13.3648 3.5292 3.5292 3.5357 3.5357 7.0711 7.0711 7.0935 7.0935 7.8249 7.8249 7.8383 7.8383 8.3976 8.3976 8.4083 8.4083 11.6766 11.6766 11.6859 11.6859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2857 0.6183-0.0000 ( 2747 PWs) bands (ev): -33.8435 -33.8435 -33.8343 -33.8343 -14.8800 -14.8800 -14.8442 -14.8442 -13.4888 -13.4888 -13.4749 -13.4749 -13.3941 -13.3941 -13.3459 -13.3459 2.5498 2.5498 5.2576 5.2576 6.2775 6.2775 7.0113 7.0113 7.5010 7.5010 8.1704 8.1704 8.8498 8.8498 9.4556 9.4556 9.9460 9.9460 10.1354 10.1354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6183 0.2318 ( 2737 PWs) bands (ev): -33.8425 -33.8425 -33.8346 -33.8346 -14.8796 -14.8796 -14.8486 -14.8486 -13.4981 -13.4981 -13.4603 -13.4603 -13.4066 -13.4066 -13.3508 -13.3508 2.6956 2.6956 5.4367 5.4367 5.8335 5.8335 7.1805 7.1805 7.5228 7.5228 7.9173 7.9173 8.7276 8.7276 8.9920 8.9920 10.5667 10.5667 10.6824 10.6824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6183 0.4636 ( 2737 PWs) bands (ev): -33.8401 -33.8401 -33.8356 -33.8356 -14.8771 -14.8771 -14.8592 -14.8592 -13.4995 -13.4995 -13.4589 -13.4589 -13.4143 -13.4143 -13.3672 -13.3672 3.1253 3.1253 4.7215 4.7215 6.2373 6.2373 7.2988 7.2988 7.4806 7.4806 7.6925 7.6925 8.5548 8.5548 8.6686 8.6686 11.2477 11.2477 11.3976 11.3976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9401 0.9401 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6183-0.6954 ( 2734 PWs) bands (ev): -33.8375 -33.8375 -33.8375 -33.8375 -14.8707 -14.8707 -14.8698 -14.8698 -13.4847 -13.4847 -13.4834 -13.4834 -13.3917 -13.3917 -13.3917 -13.3917 3.8156 3.8156 3.8197 3.8197 6.9868 6.9868 6.9886 6.9886 7.4285 7.4285 7.4633 7.4633 8.6067 8.6067 8.6260 8.6260 11.6655 11.6656 11.6686 11.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2575 0.2575 0.0774 0.0774 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8562-0.0000 ( 2751 PWs) bands (ev): -33.8400 -33.8400 -33.8379 -33.8379 -14.8649 -14.8649 -14.8597 -14.8597 -13.4892 -13.4892 -13.4697 -13.4697 -13.3807 -13.3807 -13.3650 -13.3650 2.6624 2.6624 5.4782 5.4782 5.5542 5.5542 7.3736 7.3736 7.6371 7.6371 8.2851 8.2851 8.8805 8.8805 9.2454 9.2454 9.8009 9.8009 10.5888 10.5888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8562 0.2318 ( 2750 PWs) bands (ev): -33.8395 -33.8395 -33.8377 -33.8377 -14.8665 -14.8665 -14.8622 -14.8622 -13.4986 -13.4986 -13.4596 -13.4596 -13.3968 -13.3968 -13.3613 -13.3613 2.8151 2.8151 5.4012 5.4012 5.6792 5.6792 7.0555 7.0555 7.7098 7.7098 7.9062 7.9062 8.7756 8.7756 9.2275 9.2275 9.8231 9.8231 11.1165 11.1165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8562 0.4636 ( 2727 PWs) bands (ev): -33.8383 -33.8383 -33.8373 -33.8373 -14.8697 -14.8697 -14.8675 -14.8675 -13.5059 -13.5059 -13.4568 -13.4568 -13.4118 -13.4118 -13.3647 -13.3647 3.2567 3.2567 4.7581 4.7581 6.1560 6.1560 6.8884 6.8884 7.5276 7.5276 7.7013 7.7013 8.6346 8.6346 8.6866 8.6866 10.7308 10.7308 11.6025 11.6025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0426 0.0426 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.8562-0.6954 ( 2744 PWs) bands (ev): -33.8375 -33.8375 -33.8375 -33.8375 -14.8711 -14.8711 -14.8706 -14.8706 -13.5063 -13.5063 -13.4642 -13.4642 -13.4112 -13.4112 -13.3689 -13.3689 3.9310 3.9310 3.9483 3.9483 6.6161 6.6161 6.6200 6.6200 7.5200 7.5200 7.5641 7.5641 8.6163 8.6163 8.6243 8.6243 11.6157 11.6158 11.6180 11.6181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1464 0.1464 0.0869 0.0869 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.0941-0.0000 ( 2758 PWs) bands (ev): -33.8483 -33.8483 -33.8354 -33.8354 -14.8697 -14.8697 -14.8279 -14.8279 -13.4684 -13.4684 -13.4471 -13.4471 -13.3761 -13.3761 -13.3591 -13.3591 2.2079 2.2079 4.5823 4.5823 6.6087 6.6087 7.4629 7.4629 7.9051 7.9051 8.4919 8.4919 9.1500 9.1500 9.2938 9.2938 10.2862 10.2862 10.7995 10.8005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.0941 0.2318 ( 2731 PWs) bands (ev): -33.8469 -33.8469 -33.8358 -33.8358 -14.8696 -14.8696 -14.8335 -14.8335 -13.4794 -13.4794 -13.4417 -13.4417 -13.3881 -13.3881 -13.3527 -13.3527 2.3941 2.3941 4.7138 4.7138 6.6814 6.6814 6.7384 6.7384 7.7724 7.7724 8.4528 8.4528 8.9120 8.9120 9.4447 9.4447 9.9290 9.9290 11.2016 11.2016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.0941 0.4636 ( 2723 PWs) bands (ev): -33.8438 -33.8438 -33.8375 -33.8375 -14.8675 -14.8675 -14.8468 -14.8468 -13.4951 -13.4951 -13.4383 -13.4383 -13.4038 -13.4038 -13.3470 -13.3470 2.9322 2.9322 4.6248 4.6248 5.9933 5.9933 6.7774 6.7774 7.6227 7.6227 8.2323 8.2323 8.8206 8.8206 9.1566 9.1566 10.1616 10.1616 11.4554 11.4557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.0941-0.6954 ( 2730 PWs) bands (ev): -33.8403 -33.8403 -33.8403 -33.8403 -14.8600 -14.8600 -14.8600 -14.8600 -13.5015 -13.5015 -13.4395 -13.4395 -13.4087 -13.4087 -13.3454 -13.3454 3.7474 3.7474 3.7681 3.7681 6.3378 6.3378 6.3449 6.3449 7.8895 7.8895 7.9127 7.9127 8.9223 8.9223 8.9241 8.9241 10.8810 10.8810 10.8833 10.8833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3332 0.0000 ( 2730 PWs) bands (ev): -33.8559 -33.8559 -33.8348 -33.8348 -14.8694 -14.8694 -14.7965 -14.7965 -13.4634 -13.4634 -13.4255 -13.4255 -13.3595 -13.3595 -13.3298 -13.3298 1.7035 1.7035 4.0616 4.0616 7.3465 7.3465 7.6446 7.6446 7.7986 7.7986 8.5243 8.5243 9.3268 9.3268 9.9133 9.9133 10.7188 10.7188 10.7638 10.7638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9933 0.9933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3332 0.2318 ( 2736 PWs) bands (ev): -33.8541 -33.8541 -33.8359 -33.8359 -14.8680 -14.8680 -14.8049 -14.8049 -13.4698 -13.4698 -13.4291 -13.4291 -13.3630 -13.3630 -13.3274 -13.3274 1.9112 1.9112 4.2775 4.2775 6.3540 6.3540 7.5710 7.5710 7.9271 7.9271 8.7390 8.7390 9.3733 9.3733 10.0145 10.0145 10.1857 10.1857 10.7931 10.7931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3332 0.4636 ( 2739 PWs) bands (ev): -33.8495 -33.8495 -33.8390 -33.8390 -14.8618 -14.8618 -14.8254 -14.8254 -13.4803 -13.4803 -13.4418 -13.4418 -13.3635 -13.3635 -13.3259 -13.3259 2.5123 2.5123 4.4649 4.4649 5.3955 5.3955 7.1058 7.1058 8.1890 8.1890 8.7968 8.7968 9.0298 9.0298 9.6473 9.6473 10.3991 10.3991 11.2041 11.2042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3332-0.6954 ( 2740 PWs) bands (ev): -33.8439 -33.8439 -33.8439 -33.8439 -14.8473 -14.8473 -14.8471 -14.8471 -13.4840 -13.4840 -13.4510 -13.4510 -13.3608 -13.3608 -13.3266 -13.3266 3.4399 3.4399 3.4520 3.4520 6.1303 6.1303 6.1367 6.1367 8.5278 8.5278 8.5312 8.5312 9.2904 9.2904 9.2921 9.2921 10.7013 10.7013 10.7060 10.7060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9913 0.9889 0.9889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0953 0.0000 ( 2730 PWs) bands (ev): -33.8595 -33.8595 -33.8343 -33.8343 -14.8721 -14.8721 -14.7804 -14.7804 -13.4792 -13.4792 -13.4030 -13.4030 -13.3537 -13.3537 -13.3074 -13.3074 1.4110 1.4110 4.0564 4.0564 7.0605 7.0605 7.7325 7.7325 8.0084 8.0084 8.8564 8.8564 9.4036 9.4036 10.2688 10.2688 10.8798 10.8799 10.9282 10.9282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0953 0.2318 ( 2735 PWs) bands (ev): -33.8575 -33.8575 -33.8357 -33.8357 -14.8696 -14.8696 -14.7903 -14.7903 -13.4804 -13.4804 -13.4113 -13.4113 -13.3548 -13.3548 -13.3087 -13.3087 1.6331 1.6331 4.2718 4.2718 6.2029 6.2029 7.5334 7.5334 8.1424 8.1424 9.3826 9.3826 9.4640 9.4640 10.1211 10.1211 10.5576 10.5576 10.8625 10.8627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0953 0.4636 ( 2745 PWs) bands (ev): -33.8521 -33.8521 -33.8396 -33.8396 -14.8603 -14.8603 -14.8147 -14.8147 -13.4787 -13.4787 -13.4367 -13.4367 -13.3471 -13.3471 -13.3157 -13.3157 2.2725 2.2725 4.3670 4.3670 5.3484 5.3484 7.2255 7.2255 8.1544 8.1544 9.2487 9.2487 9.3142 9.3142 9.7995 9.7995 10.7763 10.7763 10.9755 10.9755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0953-0.6954 ( 2738 PWs) bands (ev): -33.8454 -33.8454 -33.8454 -33.8454 -14.8413 -14.8413 -14.8413 -14.8413 -13.4642 -13.4642 -13.4642 -13.4642 -13.3305 -13.3305 -13.3305 -13.3305 3.2575 3.2575 3.2575 3.2575 6.1869 6.1869 6.1870 6.1870 8.6684 8.6684 8.6684 8.6684 9.3878 9.3878 9.3878 9.3878 11.3770 11.3771 11.3771 11.3773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0037 0.0037 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1425-0.0000 ( 2724 PWs) bands (ev): -33.8575 -33.8575 -33.8331 -33.8331 -14.8784 -14.8784 -14.7871 -14.7871 -13.4817 -13.4817 -13.4248 -13.4248 -13.3419 -13.3419 -13.3278 -13.3278 1.4869 1.4869 4.4841 4.4841 6.9703 6.9703 7.7563 7.7563 7.9782 7.9782 8.2865 8.2865 9.7374 9.7374 9.7810 9.7810 10.4414 10.4414 10.7420 10.7420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1425 0.2318 ( 2743 PWs) bands (ev): -33.8555 -33.8555 -33.8344 -33.8344 -14.8755 -14.8755 -14.7965 -14.7965 -13.4821 -13.4821 -13.4240 -13.4240 -13.3575 -13.3575 -13.3249 -13.3249 1.7062 1.7062 4.6320 4.6320 6.3660 6.3660 7.4869 7.4869 8.0896 8.0896 8.4879 8.4879 9.3098 9.3098 9.7291 9.7291 10.2901 10.2901 11.0919 11.0920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1425 0.4636 ( 2753 PWs) bands (ev): -33.8504 -33.8504 -33.8382 -33.8382 -14.8653 -14.8653 -14.8198 -14.8198 -13.4802 -13.4802 -13.4312 -13.4312 -13.3714 -13.3714 -13.3301 -13.3301 2.3362 2.3362 4.3925 4.3925 5.8469 5.8469 7.4705 7.4705 8.0741 8.0741 8.3501 8.3501 8.9355 8.9355 9.1647 9.1647 10.9406 10.9406 11.4678 11.4679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1425-0.6954 ( 2744 PWs) bands (ev): -33.8439 -33.8439 -33.8439 -33.8439 -14.8461 -14.8461 -14.8457 -14.8457 -13.4749 -13.4749 -13.4443 -13.4443 -13.3688 -13.3688 -13.3368 -13.3368 3.2963 3.2963 3.3041 3.3041 6.5834 6.5834 6.5844 6.5844 8.3563 8.3563 8.3601 8.3601 8.8376 8.8376 8.8383 8.8383 11.4327 11.4328 11.4340 11.4340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5706-0.0000 ( 2758 PWs) bands (ev): -33.8427 -33.8427 -33.8352 -33.8352 -14.8766 -14.8766 -14.8478 -14.8478 -13.4892 -13.4892 -13.4728 -13.4728 -13.3909 -13.3909 -13.3512 -13.3512 2.5904 2.5904 5.1825 5.1825 6.3368 6.3368 7.0146 7.0146 7.4631 7.4631 8.2318 8.2318 8.7807 8.7807 9.1751 9.1751 10.2193 10.2193 10.3881 10.3881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5706 0.2318 ( 2747 PWs) bands (ev): -33.8418 -33.8418 -33.8353 -33.8353 -14.8767 -14.8767 -14.8517 -14.8517 -13.4986 -13.4986 -13.4594 -13.4594 -13.4043 -13.4043 -13.3538 -13.3538 2.7385 2.7385 5.2474 5.2474 6.1383 6.1383 6.9586 6.9586 7.5246 7.5246 7.9255 7.9255 8.7255 8.7255 8.9365 8.9365 10.5865 10.5865 10.8057 10.8057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5706 0.4636 ( 2739 PWs) bands (ev): -33.8397 -33.8397 -33.8360 -33.8360 -14.8755 -14.8755 -14.8611 -14.8611 -13.5013 -13.5013 -13.4596 -13.4596 -13.4121 -13.4121 -13.3667 -13.3667 3.1717 3.1717 4.7078 4.7078 6.3501 6.3501 7.1324 7.1324 7.3598 7.3598 7.6821 7.6821 8.4923 8.4923 8.7125 8.7125 11.2567 11.2567 11.5790 11.5790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5706-0.6954 ( 2728 PWs) bands (ev): -33.8375 -33.8375 -33.8375 -33.8375 -14.8707 -14.8707 -14.8702 -14.8702 -13.4927 -13.4927 -13.4785 -13.4785 -13.3976 -13.3976 -13.3825 -13.3825 3.8561 3.8561 3.8590 3.8590 6.9185 6.9185 6.9312 6.9312 7.3873 7.3873 7.3944 7.3944 8.5935 8.5935 8.6015 8.6015 11.8748 11.8748 11.8793 11.8794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4775 0.4775 0.3369 0.3369 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8085-0.0000 ( 2739 PWs) bands (ev): -33.8411 -33.8411 -33.8367 -33.8367 -14.8705 -14.8705 -14.8540 -14.8540 -13.4892 -13.4892 -13.4706 -13.4706 -13.3851 -13.3851 -13.3595 -13.3595 2.6405 2.6405 5.2442 5.2442 5.9468 5.9468 7.4028 7.4028 7.4093 7.4093 8.2916 8.2916 8.8244 8.8244 9.0949 9.0949 10.0561 10.0561 10.6717 10.6717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8085 0.2318 ( 2740 PWs) bands (ev): -33.8405 -33.8405 -33.8366 -33.8366 -14.8714 -14.8714 -14.8572 -14.8572 -13.4987 -13.4987 -13.4593 -13.4593 -13.3996 -13.3996 -13.3586 -13.3586 2.7917 2.7917 5.2603 5.2603 5.9646 5.9646 6.9895 6.9895 7.6067 7.6067 7.9264 7.9264 8.7791 8.7791 8.9974 8.9974 10.1970 10.1970 11.0423 11.0423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8085 0.4636 ( 2736 PWs) bands (ev): -33.8390 -33.8390 -33.8367 -33.8367 -14.8726 -14.8726 -14.8644 -14.8644 -13.5044 -13.5044 -13.4581 -13.4581 -13.4115 -13.4115 -13.3654 -13.3654 3.2305 3.2305 4.7299 4.7299 6.2812 6.2812 6.9177 6.9177 7.4510 7.4510 7.6957 7.6957 8.5455 8.5455 8.7161 8.7161 10.9240 10.9240 11.7043 11.7043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9688 0.9688 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8085-0.6954 ( 2740 PWs) bands (ev): -33.8375 -33.8375 -33.8375 -33.8375 -14.8708 -14.8708 -14.8706 -14.8706 -13.5024 -13.5024 -13.4693 -13.4693 -13.4063 -13.4063 -13.3728 -13.3728 3.9065 3.9065 3.9190 3.9190 6.7169 6.7169 6.7264 6.7264 7.4619 7.4619 7.4974 7.4974 8.6041 8.6041 8.6076 8.6076 11.7582 11.7582 11.7623 11.7624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2955 0.2955 0.2449 0.2449 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0464-0.0000 ( 2758 PWs) bands (ev): -33.8483 -33.8483 -33.8354 -33.8354 -14.8697 -14.8697 -14.8279 -14.8279 -13.4684 -13.4684 -13.4471 -13.4471 -13.3761 -13.3761 -13.3591 -13.3591 2.2079 2.2079 4.5823 4.5823 6.6087 6.6087 7.4629 7.4629 7.9051 7.9051 8.4919 8.4919 9.1500 9.1500 9.2938 9.2938 10.2862 10.2862 10.7995 10.7999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0464 0.2318 ( 2731 PWs) bands (ev): -33.8469 -33.8469 -33.8358 -33.8358 -14.8696 -14.8696 -14.8335 -14.8335 -13.4794 -13.4794 -13.4417 -13.4417 -13.3881 -13.3881 -13.3527 -13.3527 2.3941 2.3941 4.7138 4.7138 6.6814 6.6814 6.7384 6.7384 7.7724 7.7724 8.4528 8.4528 8.9120 8.9120 9.4447 9.4447 9.9290 9.9290 11.2016 11.2016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0464 0.4636 ( 2723 PWs) bands (ev): -33.8438 -33.8438 -33.8375 -33.8375 -14.8675 -14.8675 -14.8468 -14.8468 -13.4951 -13.4951 -13.4383 -13.4383 -13.4038 -13.4038 -13.3470 -13.3470 2.9322 2.9322 4.6248 4.6248 5.9933 5.9933 6.7774 6.7774 7.6227 7.6227 8.2323 8.2323 8.8206 8.8206 9.1566 9.1566 10.1616 10.1616 11.4555 11.4556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0464-0.6954 ( 2730 PWs) bands (ev): -33.8403 -33.8403 -33.8403 -33.8403 -14.8600 -14.8600 -14.8600 -14.8600 -13.5015 -13.5015 -13.4395 -13.4395 -13.4087 -13.4087 -13.3454 -13.3454 3.7474 3.7474 3.7681 3.7681 6.3378 6.3378 6.3449 6.3449 7.8895 7.8895 7.9127 7.9127 8.9223 8.9223 8.9241 8.9241 10.8810 10.8810 10.8833 10.8833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.2843-0.0000 ( 2734 PWs) bands (ev): -33.8550 -33.8550 -33.8356 -33.8356 -14.8646 -14.8646 -14.8015 -14.8015 -13.4516 -13.4516 -13.4275 -13.4275 -13.3695 -13.3695 -13.3305 -13.3305 1.8220 1.8220 3.8625 3.8625 7.5685 7.5685 7.6001 7.6001 7.7352 7.7352 8.5287 8.5287 9.2199 9.2199 9.9852 9.9852 10.6173 10.6173 10.8212 10.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.2843 0.2318 ( 2727 PWs) bands (ev): -33.8533 -33.8533 -33.8365 -33.8365 -14.8640 -14.8640 -14.8094 -14.8094 -13.4615 -13.4615 -13.4348 -13.4348 -13.3644 -13.3644 -13.3291 -13.3291 2.0221 2.0221 4.0982 4.0982 6.3929 6.3929 7.5148 7.5148 7.8743 7.8743 9.0234 9.0234 9.2924 9.2924 10.0443 10.0443 10.2017 10.2017 10.8688 10.8688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.2843 0.4636 ( 2727 PWs) bands (ev): -33.8490 -33.8490 -33.8394 -33.8394 -14.8598 -14.8598 -14.8284 -14.8284 -13.4797 -13.4797 -13.4471 -13.4471 -13.3595 -13.3595 -13.3247 -13.3247 2.6051 2.6051 4.4738 4.4738 5.2435 5.2435 6.9464 6.9464 8.1766 8.1766 9.0604 9.0604 9.2415 9.2415 9.9185 9.9185 9.9600 9.9600 10.9800 10.9800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.2843-0.6954 ( 2740 PWs) bands (ev): -33.8439 -33.8439 -33.8439 -33.8439 -14.8478 -14.8478 -14.8478 -14.8478 -13.4876 -13.4876 -13.4536 -13.4536 -13.3575 -13.3575 -13.3225 -13.3225 3.5136 3.5136 3.5283 3.5283 5.9441 5.9441 5.9540 5.9540 8.5672 8.5672 8.5709 8.5709 9.7916 9.7916 9.8063 9.8063 10.0923 10.0923 10.1101 10.1101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8634 0.8634 0.8282 0.8282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1430 0.0000 ( 2720 PWs) bands (ev): -33.8581 -33.8581 -33.8357 -33.8357 -14.8637 -14.8637 -14.7892 -14.7892 -13.4612 -13.4612 -13.4010 -13.4010 -13.3738 -13.3738 -13.3093 -13.3093 1.6303 1.6303 3.6778 3.6778 7.3540 7.3540 7.6768 7.6768 8.0606 8.0606 8.4732 8.4732 9.4603 9.4603 10.3162 10.3162 10.8151 10.8151 10.8472 10.8473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1430 0.2318 ( 2737 PWs) bands (ev): -33.8562 -33.8562 -33.8369 -33.8369 -14.8626 -14.8626 -14.7982 -14.7982 -13.4665 -13.4665 -13.4209 -13.4209 -13.3581 -13.3581 -13.3104 -13.3104 1.8371 1.8371 3.9323 3.9323 6.2619 6.2619 7.4403 7.4403 8.1284 8.1284 9.5530 9.5530 9.6961 9.6961 10.1693 10.1693 10.4380 10.4381 10.6997 10.6999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1430 0.4636 ( 2727 PWs) bands (ev): -33.8514 -33.8514 -33.8402 -33.8402 -14.8570 -14.8570 -14.8199 -14.8199 -13.4744 -13.4744 -13.4494 -13.4494 -13.3391 -13.3391 -13.3141 -13.3141 2.4389 2.4389 4.4098 4.4098 5.0175 5.0175 6.9353 6.9353 8.3885 8.3885 9.6296 9.6296 9.7095 9.7095 9.9068 9.9068 10.5406 10.5407 10.5984 10.5985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1430-0.6954 ( 2742 PWs) bands (ev): -33.8455 -33.8455 -33.8455 -33.8455 -14.8426 -14.8426 -14.8426 -14.8426 -13.4700 -13.4700 -13.4700 -13.4700 -13.3236 -13.3236 -13.3236 -13.3236 3.3863 3.3863 3.3863 3.3863 5.8488 5.8488 5.8488 5.8488 9.0051 9.0051 9.0051 9.0051 9.6205 9.6205 9.6205 9.6205 11.0164 11.0190 11.0211 11.0219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0949-0.0000 ( 2730 PWs) bands (ev): -33.8559 -33.8559 -33.8348 -33.8348 -14.8694 -14.8694 -14.7965 -14.7965 -13.4634 -13.4634 -13.4255 -13.4255 -13.3595 -13.3595 -13.3298 -13.3298 1.7035 1.7035 4.0616 4.0616 7.3465 7.3465 7.6446 7.6446 7.7986 7.7986 8.5243 8.5243 9.3268 9.3268 9.9133 9.9133 10.7188 10.7188 10.7638 10.7638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9933 0.9933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0949 0.2318 ( 2736 PWs) bands (ev): -33.8541 -33.8541 -33.8359 -33.8359 -14.8680 -14.8680 -14.8049 -14.8049 -13.4698 -13.4698 -13.4291 -13.4291 -13.3630 -13.3630 -13.3274 -13.3274 1.9112 1.9112 4.2775 4.2775 6.3540 6.3540 7.5710 7.5710 7.9271 7.9271 8.7390 8.7390 9.3733 9.3733 10.0145 10.0145 10.1857 10.1857 10.7931 10.7931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0949 0.4636 ( 2739 PWs) bands (ev): -33.8495 -33.8495 -33.8390 -33.8390 -14.8618 -14.8618 -14.8254 -14.8254 -13.4803 -13.4803 -13.4418 -13.4418 -13.3635 -13.3635 -13.3259 -13.3259 2.5123 2.5123 4.4649 4.4649 5.3955 5.3955 7.1058 7.1058 8.1890 8.1890 8.7968 8.7968 9.0298 9.0298 9.6473 9.6473 10.3991 10.3991 11.2041 11.2042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0949-0.6954 ( 2740 PWs) bands (ev): -33.8439 -33.8439 -33.8439 -33.8439 -14.8473 -14.8473 -14.8471 -14.8471 -13.4840 -13.4840 -13.4510 -13.4510 -13.3608 -13.3608 -13.3266 -13.3266 3.4399 3.4399 3.4520 3.4520 6.1303 6.1303 6.1367 6.1367 8.5278 8.5278 8.5312 8.5312 9.2904 9.2904 9.2921 9.2921 10.7013 10.7013 10.7060 10.7060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9913 0.9889 0.9889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3327-0.0000 ( 2746 PWs) bands (ev): -33.8496 -33.8496 -33.8339 -33.8339 -14.8769 -14.8769 -14.8204 -14.8204 -13.4725 -13.4725 -13.4531 -13.4531 -13.3770 -13.3770 -13.3471 -13.3471 2.0800 2.0800 4.8160 4.8160 6.6386 6.6386 7.5623 7.5623 7.6018 7.6018 8.2951 8.2951 9.2036 9.2036 9.4244 9.4244 10.3549 10.3549 10.4653 10.4653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3327 0.2318 ( 2733 PWs) bands (ev): -33.8482 -33.8482 -33.8346 -33.8346 -14.8757 -14.8757 -14.8268 -14.8268 -13.4819 -13.4819 -13.4428 -13.4428 -13.3909 -13.3909 -13.3460 -13.3460 2.2686 2.2686 4.9080 4.9080 6.6065 6.6065 6.9110 6.9110 7.6779 7.6779 8.2872 8.2872 8.8710 8.8710 9.2935 9.2935 10.3782 10.3782 10.9402 10.9402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3327 0.4636 ( 2730 PWs) bands (ev): -33.8446 -33.8446 -33.8368 -33.8368 -14.8707 -14.8707 -14.8426 -14.8426 -13.4915 -13.4915 -13.4342 -13.4342 -13.4096 -13.4096 -13.3495 -13.3495 2.8123 2.8123 4.5946 4.5946 6.2075 6.2075 7.0915 7.0915 7.5256 7.5256 8.1985 8.1985 8.5167 8.5167 8.9698 8.9698 10.6854 10.6854 11.6657 11.6658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3327-0.6954 ( 2736 PWs) bands (ev): -33.8403 -33.8403 -33.8403 -33.8403 -14.8596 -14.8596 -14.8592 -14.8592 -13.4939 -13.4939 -13.4401 -13.4401 -13.4088 -13.4088 -13.3534 -13.3534 3.6423 3.6423 3.6557 3.6557 6.6500 6.6500 6.6553 6.6553 7.8560 7.8560 7.8773 7.8773 8.6749 8.6749 8.6759 8.6759 11.3148 11.3148 11.3164 11.3165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0023 0.0023 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2379 0.2318 ( 2738 PWs) bands (ev): -33.8566 -33.8566 -33.8334 -33.8334 -14.8804 -14.8804 -14.7907 -14.7907 -13.4895 -13.4895 -13.4232 -13.4232 -13.3508 -13.3508 -13.3242 -13.3242 1.5697 1.5697 4.8688 4.8688 6.6132 6.6132 7.0703 7.0703 8.2866 8.2866 8.5082 8.5082 9.2249 9.2249 9.3612 9.3612 10.6067 10.6067 11.1358 11.1359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2379 0.4636 ( 2751 PWs) bands (ev): -33.8510 -33.8510 -33.8376 -33.8376 -14.8675 -14.8675 -14.8159 -14.8159 -13.4790 -13.4790 -13.4237 -13.4237 -13.3758 -13.3758 -13.3353 -13.3353 2.2169 2.2169 4.3219 4.3219 6.3953 6.3953 7.4418 7.4418 7.9954 7.9954 8.3701 8.3701 8.6297 8.6297 8.9414 8.9414 11.1235 11.1235 11.7175 11.7176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0602 0.0602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4758 0.2318 ( 2733 PWs) bands (ev): -33.8494 -33.8494 -33.8333 -33.8333 -14.8815 -14.8815 -14.8204 -14.8204 -13.4842 -13.4842 -13.4461 -13.4461 -13.3909 -13.3909 -13.3397 -13.3397 2.1326 2.1326 5.1720 5.1720 6.3815 6.3815 7.0882 7.0882 7.7678 7.7678 8.1720 8.1720 8.8229 8.8229 9.2040 9.2040 10.3882 10.3882 11.1295 11.1295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4758 0.4636 ( 2738 PWs) bands (ev): -33.8453 -33.8453 -33.8361 -33.8361 -14.8736 -14.8736 -14.8384 -14.8384 -13.4865 -13.4865 -13.4286 -13.4286 -13.4171 -13.4171 -13.3534 -13.3534 2.6830 2.6830 4.5460 4.5460 6.5612 6.5612 7.2695 7.2695 7.5655 7.5655 8.1491 8.1491 8.3505 8.3505 8.7534 8.7534 11.1271 11.1271 11.7514 11.7514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7136 0.2318 ( 2747 PWs) bands (ev): -33.8418 -33.8418 -33.8353 -33.8353 -14.8767 -14.8767 -14.8517 -14.8517 -13.4986 -13.4986 -13.4594 -13.4594 -13.4043 -13.4043 -13.3538 -13.3538 2.7385 2.7385 5.2474 5.2474 6.1383 6.1383 6.9586 6.9586 7.5246 7.5246 7.9255 7.9255 8.7255 8.7255 8.9365 8.9365 10.5865 10.5865 10.8057 10.8057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7136 0.4636 ( 2739 PWs) bands (ev): -33.8397 -33.8397 -33.8360 -33.8360 -14.8755 -14.8755 -14.8611 -14.8611 -13.5013 -13.5013 -13.4596 -13.4596 -13.4121 -13.4121 -13.3667 -13.3667 3.1717 3.1717 4.7078 4.7078 6.3501 6.3501 7.1324 7.1324 7.3598 7.3598 7.6821 7.6821 8.4923 8.4923 8.7125 8.7125 11.2567 11.2567 11.5790 11.5790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.1902 0.2318 ( 2738 PWs) bands (ev): -33.8566 -33.8566 -33.8334 -33.8334 -14.8804 -14.8804 -14.7907 -14.7907 -13.4895 -13.4895 -13.4232 -13.4232 -13.3508 -13.3508 -13.3242 -13.3242 1.5697 1.5697 4.8688 4.8688 6.6132 6.6132 7.0703 7.0703 8.2866 8.2866 8.5082 8.5082 9.2249 9.2249 9.3612 9.3612 10.6067 10.6067 11.1358 11.1359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.1902 0.4636 ( 2751 PWs) bands (ev): -33.8510 -33.8510 -33.8376 -33.8376 -14.8675 -14.8675 -14.8159 -14.8159 -13.4790 -13.4790 -13.4237 -13.4237 -13.3758 -13.3758 -13.3353 -13.3353 2.2169 2.2169 4.3219 4.3219 6.3953 6.3953 7.4418 7.4418 7.9954 7.9954 8.3701 8.3701 8.6297 8.6297 8.9414 8.9414 11.1235 11.1235 11.7175 11.7176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0602 0.0602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.4281 0.2318 ( 2732 PWs) bands (ev): -33.8499 -33.8499 -33.8328 -33.8328 -14.8837 -14.8837 -14.8179 -14.8179 -13.4850 -13.4850 -13.4481 -13.4481 -13.3903 -13.3903 -13.3374 -13.3374 2.0777 2.0777 5.3214 5.3214 6.2189 6.2189 7.1443 7.1443 7.9754 7.9754 8.0348 8.0348 8.9089 8.9089 9.0572 9.0572 10.3471 10.3471 11.2807 11.2807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.4281 0.4636 ( 2744 PWs) bands (ev): -33.8457 -33.8457 -33.8358 -33.8358 -14.8747 -14.8747 -14.8367 -14.8367 -13.4839 -13.4839 -13.4262 -13.4262 -13.4204 -13.4204 -13.3554 -13.3554 2.6309 2.6309 4.5233 4.5233 6.8726 6.8726 7.0118 7.0118 7.8011 7.8011 8.1226 8.1226 8.3477 8.3477 8.6169 8.6169 11.2633 11.2633 11.7952 11.7958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1406 0.1406 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.6660 0.2318 ( 2737 PWs) bands (ev): -33.8425 -33.8425 -33.8346 -33.8346 -14.8796 -14.8796 -14.8486 -14.8486 -13.4981 -13.4981 -13.4603 -13.4603 -13.4066 -13.4066 -13.3508 -13.3508 2.6956 2.6956 5.4367 5.4367 5.8335 5.8335 7.1805 7.1805 7.5228 7.5228 7.9173 7.9173 8.7276 8.7276 8.9920 8.9920 10.5667 10.5667 10.6824 10.6824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.6660 0.4636 ( 2737 PWs) bands (ev): -33.8401 -33.8401 -33.8356 -33.8356 -14.8771 -14.8771 -14.8592 -14.8592 -13.4995 -13.4995 -13.4589 -13.4589 -13.4143 -13.4143 -13.3672 -13.3672 3.1253 3.1253 4.7215 4.7215 6.2373 6.2373 7.2988 7.2988 7.4806 7.4806 7.6925 7.6925 8.5548 8.5548 8.6686 8.6686 11.2477 11.2477 11.3976 11.3976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9401 0.9401 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.9038 0.2318 ( 2740 PWs) bands (ev): -33.8405 -33.8405 -33.8366 -33.8366 -14.8714 -14.8714 -14.8572 -14.8572 -13.4987 -13.4987 -13.4593 -13.4593 -13.3996 -13.3996 -13.3586 -13.3586 2.7917 2.7917 5.2603 5.2603 5.9646 5.9646 6.9895 6.9895 7.6067 7.6067 7.9264 7.9264 8.7791 8.7791 8.9974 8.9974 10.1970 10.1970 11.0423 11.0423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.9038 0.4636 ( 2736 PWs) bands (ev): -33.8390 -33.8390 -33.8367 -33.8367 -14.8726 -14.8726 -14.8644 -14.8644 -13.5044 -13.5044 -13.4581 -13.4581 -13.4115 -13.4115 -13.3654 -13.3654 3.2305 3.2305 4.7299 4.7299 6.2812 6.2812 6.9177 6.9177 7.4510 7.4510 7.6957 7.6957 8.5455 8.5455 8.7161 8.7161 10.9240 10.9240 11.7043 11.7043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9688 0.9688 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.5234 0.2318 ( 2733 PWs) bands (ev): -33.8482 -33.8482 -33.8346 -33.8346 -14.8757 -14.8757 -14.8268 -14.8268 -13.4819 -13.4819 -13.4428 -13.4428 -13.3909 -13.3909 -13.3460 -13.3460 2.2686 2.2686 4.9080 4.9080 6.6065 6.6065 6.9110 6.9110 7.6779 7.6779 8.2872 8.2872 8.8710 8.8710 9.2935 9.2935 10.3782 10.3782 10.9402 10.9402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.5234 0.4636 ( 2730 PWs) bands (ev): -33.8446 -33.8446 -33.8368 -33.8368 -14.8707 -14.8707 -14.8426 -14.8426 -13.4915 -13.4915 -13.4342 -13.4342 -13.4096 -13.4096 -13.3495 -13.3495 2.8123 2.8123 4.5946 4.5946 6.2075 6.2075 7.0915 7.0915 7.5256 7.5256 8.1985 8.1985 8.5167 8.5167 8.9698 8.9698 10.6854 10.6854 11.6657 11.6657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2856 0.2318 ( 2743 PWs) bands (ev): -33.8555 -33.8555 -33.8344 -33.8344 -14.8755 -14.8755 -14.7965 -14.7965 -13.4821 -13.4821 -13.4240 -13.4240 -13.3575 -13.3575 -13.3249 -13.3249 1.7062 1.7062 4.6320 4.6320 6.3660 6.3660 7.4868 7.4868 8.0896 8.0896 8.4879 8.4879 9.3098 9.3098 9.7291 9.7291 10.2901 10.2901 11.0919 11.0919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2856 0.4636 ( 2753 PWs) bands (ev): -33.8504 -33.8504 -33.8382 -33.8382 -14.8653 -14.8653 -14.8198 -14.8198 -13.4802 -13.4802 -13.4312 -13.4312 -13.3714 -13.3714 -13.3301 -13.3301 2.3362 2.3362 4.3925 4.3925 5.8469 5.8469 7.4705 7.4705 8.0741 8.0741 8.3501 8.3501 8.9355 8.9355 9.1647 9.1647 10.9406 10.9406 11.4678 11.4680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.0477 0.2318 ( 2752 PWs) bands (ev): -33.8589 -33.8589 -33.8343 -33.8343 -14.8767 -14.8767 -14.7822 -14.7822 -13.4925 -13.4925 -13.4066 -13.4066 -13.3470 -13.3470 -13.3079 -13.3079 1.4323 1.4323 4.6174 4.6174 6.3345 6.3345 7.3397 7.3397 8.2829 8.2829 9.1283 9.1283 9.2362 9.2362 10.1674 10.1674 10.4093 10.4093 11.1997 11.1998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.0477 0.4636 ( 2748 PWs) bands (ev): -33.8530 -33.8530 -33.8387 -33.8387 -14.8635 -14.8635 -14.8091 -14.8091 -13.4806 -13.4806 -13.4236 -13.4236 -13.3551 -13.3551 -13.3206 -13.3206 2.1030 2.1030 4.2701 4.2701 5.9148 5.9148 7.6503 7.6503 7.7157 7.7157 8.7528 8.7528 9.0997 9.0997 9.6257 9.6257 10.7000 10.7000 11.5524 11.5525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.3804 0.2318 ( 2733 PWs) bands (ev): -33.8494 -33.8494 -33.8333 -33.8333 -14.8815 -14.8815 -14.8204 -14.8204 -13.4842 -13.4842 -13.4461 -13.4461 -13.3909 -13.3909 -13.3397 -13.3397 2.1326 2.1326 5.1720 5.1720 6.3815 6.3815 7.0882 7.0882 7.7678 7.7678 8.1720 8.1720 8.8229 8.8229 9.2040 9.2040 10.3882 10.3882 11.1295 11.1295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.3804 0.4636 ( 2738 PWs) bands (ev): -33.8453 -33.8453 -33.8361 -33.8361 -14.8736 -14.8736 -14.8384 -14.8384 -13.4865 -13.4865 -13.4286 -13.4286 -13.4171 -13.4171 -13.3534 -13.3534 2.6830 2.6830 4.5460 4.5460 6.5613 6.5613 7.2695 7.2695 7.5655 7.5655 8.1491 8.1491 8.3505 8.3505 8.7534 8.7534 11.1271 11.1271 11.7514 11.7514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.6183 0.2318 ( 2737 PWs) bands (ev): -33.8425 -33.8425 -33.8346 -33.8346 -14.8796 -14.8796 -14.8486 -14.8486 -13.4981 -13.4981 -13.4603 -13.4603 -13.4066 -13.4066 -13.3508 -13.3508 2.6956 2.6956 5.4367 5.4367 5.8335 5.8335 7.1805 7.1805 7.5228 7.5228 7.9173 7.9173 8.7276 8.7276 8.9920 8.9920 10.5667 10.5667 10.6824 10.6824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.6183 0.4636 ( 2737 PWs) bands (ev): -33.8401 -33.8401 -33.8356 -33.8356 -14.8771 -14.8771 -14.8592 -14.8592 -13.4995 -13.4995 -13.4589 -13.4589 -13.4143 -13.4143 -13.3672 -13.3672 3.1253 3.1253 4.7215 4.7215 6.2373 6.2373 7.2988 7.2988 7.4806 7.4806 7.6925 7.6925 8.5548 8.5548 8.6686 8.6686 11.2477 11.2477 11.3976 11.3976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9401 0.9401 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.8562 0.2318 ( 2750 PWs) bands (ev): -33.8395 -33.8395 -33.8377 -33.8377 -14.8665 -14.8665 -14.8622 -14.8622 -13.4986 -13.4986 -13.4596 -13.4596 -13.3968 -13.3968 -13.3613 -13.3613 2.8151 2.8151 5.4012 5.4012 5.6792 5.6792 7.0555 7.0555 7.7098 7.7098 7.9062 7.9062 8.7756 8.7756 9.2275 9.2275 9.8231 9.8231 11.1165 11.1165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.8562 0.4636 ( 2727 PWs) bands (ev): -33.8383 -33.8383 -33.8373 -33.8373 -14.8697 -14.8697 -14.8675 -14.8675 -13.5059 -13.5059 -13.4568 -13.4568 -13.4118 -13.4118 -13.3647 -13.3647 3.2567 3.2567 4.7581 4.7581 6.1560 6.1560 6.8884 6.8884 7.5276 7.5276 7.7013 7.7013 8.6346 8.6346 8.6866 8.6866 10.7308 10.7308 11.6025 11.6025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0426 0.0426 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 k =-0.2857-1.0941 0.2318 ( 2731 PWs) bands (ev): -33.8469 -33.8469 -33.8358 -33.8358 -14.8696 -14.8696 -14.8335 -14.8335 -13.4794 -13.4794 -13.4417 -13.4417 -13.3881 -13.3881 -13.3527 -13.3527 2.3941 2.3941 4.7138 4.7138 6.6814 6.6814 6.7384 6.7384 7.7724 7.7724 8.4528 8.4528 8.9120 8.9120 9.4447 9.4447 9.9290 9.9290 11.2016 11.2016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-1.0941 0.4636 ( 2723 PWs) bands (ev): -33.8438 -33.8438 -33.8375 -33.8375 -14.8675 -14.8675 -14.8468 -14.8468 -13.4951 -13.4951 -13.4383 -13.4383 -13.4038 -13.4038 -13.3470 -13.3470 2.9322 2.9322 4.6248 4.6248 5.9933 5.9933 6.7774 6.7774 7.6227 7.6227 8.2323 8.2323 8.8206 8.8206 9.1566 9.1566 10.1616 10.1616 11.4555 11.4557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.3332 0.2318 ( 2736 PWs) bands (ev): -33.8541 -33.8541 -33.8359 -33.8359 -14.8680 -14.8680 -14.8049 -14.8049 -13.4698 -13.4698 -13.4291 -13.4291 -13.3630 -13.3630 -13.3274 -13.3274 1.9112 1.9112 4.2775 4.2775 6.3540 6.3540 7.5710 7.5710 7.9271 7.9271 8.7390 8.7390 9.3733 9.3733 10.0145 10.0145 10.1857 10.1857 10.7931 10.7931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.3332 0.4636 ( 2739 PWs) bands (ev): -33.8495 -33.8495 -33.8390 -33.8390 -14.8618 -14.8618 -14.8254 -14.8254 -13.4803 -13.4803 -13.4418 -13.4418 -13.3635 -13.3635 -13.3259 -13.3259 2.5123 2.5123 4.4649 4.4649 5.3955 5.3955 7.1058 7.1058 8.1890 8.1890 8.7968 8.7968 9.0298 9.0298 9.6473 9.6473 10.3991 10.3991 11.2041 11.2042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.0953 0.2318 ( 2735 PWs) bands (ev): -33.8575 -33.8575 -33.8357 -33.8357 -14.8696 -14.8696 -14.7903 -14.7903 -13.4804 -13.4804 -13.4113 -13.4113 -13.3548 -13.3548 -13.3087 -13.3087 1.6331 1.6331 4.2718 4.2718 6.2029 6.2029 7.5334 7.5334 8.1424 8.1424 9.3826 9.3826 9.4639 9.4640 10.1211 10.1211 10.5576 10.5576 10.8626 10.8627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.0953 0.4636 ( 2745 PWs) bands (ev): -33.8521 -33.8521 -33.8396 -33.8396 -14.8603 -14.8603 -14.8147 -14.8147 -13.4787 -13.4787 -13.4367 -13.4367 -13.3471 -13.3471 -13.3157 -13.3157 2.2725 2.2725 4.3670 4.3670 5.3484 5.3484 7.2255 7.2255 8.1544 8.1544 9.2487 9.2487 9.3142 9.3142 9.7995 9.7995 10.7763 10.7763 10.9755 10.9755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.1425 0.2318 ( 2743 PWs) bands (ev): -33.8555 -33.8555 -33.8344 -33.8344 -14.8755 -14.8755 -14.7965 -14.7965 -13.4821 -13.4821 -13.4240 -13.4240 -13.3575 -13.3575 -13.3249 -13.3249 1.7062 1.7062 4.6320 4.6320 6.3660 6.3660 7.4868 7.4868 8.0896 8.0896 8.4879 8.4879 9.3098 9.3098 9.7291 9.7291 10.2901 10.2901 11.0919 11.0919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.1425 0.4636 ( 2753 PWs) bands (ev): -33.8504 -33.8504 -33.8382 -33.8382 -14.8653 -14.8653 -14.8198 -14.8198 -13.4802 -13.4802 -13.4312 -13.4312 -13.3714 -13.3714 -13.3301 -13.3301 2.3362 2.3362 4.3925 4.3925 5.8469 5.8469 7.4705 7.4705 8.0741 8.0741 8.3501 8.3501 8.9355 8.9355 9.1647 9.1647 10.9406 10.9406 11.4678 11.4680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.5706 0.2318 ( 2747 PWs) bands (ev): -33.8418 -33.8418 -33.8353 -33.8353 -14.8767 -14.8767 -14.8517 -14.8517 -13.4986 -13.4986 -13.4594 -13.4594 -13.4043 -13.4043 -13.3538 -13.3538 2.7385 2.7385 5.2474 5.2474 6.1383 6.1383 6.9586 6.9586 7.5246 7.5246 7.9255 7.9255 8.7255 8.7255 8.9365 8.9365 10.5865 10.5865 10.8057 10.8057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.5706 0.4636 ( 2739 PWs) bands (ev): -33.8397 -33.8397 -33.8360 -33.8360 -14.8755 -14.8755 -14.8611 -14.8611 -13.5013 -13.5013 -13.4596 -13.4596 -13.4121 -13.4121 -13.3667 -13.3667 3.1717 3.1717 4.7078 4.7078 6.3501 6.3501 7.1324 7.1324 7.3598 7.3598 7.6821 7.6821 8.4923 8.4923 8.7125 8.7125 11.2567 11.2567 11.5790 11.5790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.8085 0.2318 ( 2740 PWs) bands (ev): -33.8405 -33.8405 -33.8366 -33.8366 -14.8714 -14.8714 -14.8572 -14.8572 -13.4987 -13.4987 -13.4593 -13.4593 -13.3996 -13.3996 -13.3586 -13.3586 2.7917 2.7917 5.2603 5.2603 5.9646 5.9646 6.9895 6.9895 7.6067 7.6067 7.9264 7.9264 8.7791 8.7791 8.9974 8.9974 10.1970 10.1970 11.0423 11.0423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.8085 0.4636 ( 2736 PWs) bands (ev): -33.8390 -33.8390 -33.8367 -33.8367 -14.8726 -14.8726 -14.8644 -14.8644 -13.5044 -13.5044 -13.4581 -13.4581 -13.4115 -13.4115 -13.3654 -13.3654 3.2305 3.2305 4.7299 4.7299 6.2812 6.2812 6.9177 6.9177 7.4510 7.4510 7.6957 7.6957 8.5455 8.5455 8.7161 8.7161 10.9240 10.9240 11.7043 11.7043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9688 0.9688 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k =-0.4286-1.0464 0.2318 ( 2731 PWs) bands (ev): -33.8469 -33.8469 -33.8358 -33.8358 -14.8696 -14.8696 -14.8335 -14.8335 -13.4794 -13.4794 -13.4417 -13.4417 -13.3881 -13.3881 -13.3527 -13.3527 2.3941 2.3941 4.7138 4.7138 6.6814 6.6814 6.7384 6.7384 7.7724 7.7724 8.4528 8.4528 8.9120 8.9120 9.4447 9.4447 9.9290 9.9290 11.2016 11.2016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-1.0464 0.4636 ( 2723 PWs) bands (ev): -33.8438 -33.8438 -33.8375 -33.8375 -14.8675 -14.8675 -14.8468 -14.8468 -13.4951 -13.4951 -13.4383 -13.4383 -13.4038 -13.4038 -13.3470 -13.3470 2.9322 2.9322 4.6248 4.6248 5.9933 5.9933 6.7774 6.7774 7.6227 7.6227 8.2323 8.2323 8.8206 8.8206 9.1566 9.1566 10.1616 10.1616 11.4554 11.4555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-1.2843 0.2318 ( 2727 PWs) bands (ev): -33.8533 -33.8533 -33.8365 -33.8365 -14.8640 -14.8640 -14.8094 -14.8094 -13.4615 -13.4615 -13.4348 -13.4348 -13.3644 -13.3644 -13.3291 -13.3291 2.0221 2.0221 4.0982 4.0982 6.3929 6.3929 7.5148 7.5148 7.8743 7.8743 9.0234 9.0234 9.2924 9.2924 10.0443 10.0443 10.2017 10.2017 10.8688 10.8688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-1.2843 0.4636 ( 2727 PWs) bands (ev): -33.8490 -33.8490 -33.8394 -33.8394 -14.8598 -14.8598 -14.8284 -14.8284 -13.4797 -13.4797 -13.4471 -13.4471 -13.3595 -13.3595 -13.3247 -13.3247 2.6051 2.6051 4.4738 4.4738 5.2435 5.2435 6.9464 6.9464 8.1766 8.1766 9.0604 9.0604 9.2415 9.2415 9.9185 9.9185 9.9600 9.9600 10.9800 10.9800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1430 0.2318 ( 2737 PWs) bands (ev): -33.8562 -33.8562 -33.8369 -33.8369 -14.8626 -14.8626 -14.7982 -14.7982 -13.4665 -13.4665 -13.4209 -13.4209 -13.3581 -13.3581 -13.3104 -13.3104 1.8371 1.8371 3.9323 3.9323 6.2619 6.2619 7.4403 7.4403 8.1284 8.1284 9.5530 9.5530 9.6961 9.6961 10.1693 10.1693 10.4380 10.4381 10.6996 10.6996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1430 0.4636 ( 2727 PWs) bands (ev): -33.8514 -33.8514 -33.8402 -33.8402 -14.8570 -14.8570 -14.8199 -14.8199 -13.4744 -13.4744 -13.4494 -13.4494 -13.3391 -13.3391 -13.3141 -13.3141 2.4389 2.4389 4.4098 4.4098 5.0175 5.0175 6.9353 6.9353 8.3885 8.3885 9.6296 9.6296 9.7095 9.7095 9.9068 9.9068 10.5406 10.5407 10.5984 10.5985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.0949 0.2318 ( 2736 PWs) bands (ev): -33.8541 -33.8541 -33.8359 -33.8359 -14.8680 -14.8680 -14.8049 -14.8049 -13.4698 -13.4698 -13.4291 -13.4291 -13.3630 -13.3630 -13.3274 -13.3274 1.9112 1.9112 4.2775 4.2775 6.3540 6.3540 7.5710 7.5710 7.9271 7.9271 8.7390 8.7390 9.3733 9.3733 10.0145 10.0145 10.1857 10.1858 10.7931 10.7931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.0949 0.4636 ( 2739 PWs) bands (ev): -33.8495 -33.8495 -33.8390 -33.8390 -14.8618 -14.8618 -14.8254 -14.8254 -13.4803 -13.4803 -13.4418 -13.4418 -13.3635 -13.3635 -13.3259 -13.3259 2.5123 2.5123 4.4649 4.4649 5.3955 5.3955 7.1058 7.1058 8.1890 8.1890 8.7968 8.7968 9.0298 9.0298 9.6473 9.6473 10.3991 10.3991 11.2041 11.2042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.3327 0.2318 ( 2733 PWs) bands (ev): -33.8482 -33.8482 -33.8346 -33.8346 -14.8757 -14.8757 -14.8268 -14.8268 -13.4819 -13.4819 -13.4428 -13.4428 -13.3909 -13.3909 -13.3460 -13.3460 2.2686 2.2686 4.9080 4.9080 6.6065 6.6065 6.9110 6.9110 7.6779 7.6779 8.2872 8.2872 8.8710 8.8710 9.2935 9.2935 10.3782 10.3782 10.9402 10.9402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.3327 0.4636 ( 2730 PWs) bands (ev): -33.8446 -33.8446 -33.8368 -33.8368 -14.8707 -14.8707 -14.8426 -14.8426 -13.4915 -13.4915 -13.4342 -13.4342 -13.4096 -13.4096 -13.3495 -13.3495 2.8123 2.8123 4.5946 4.5946 6.2075 6.2075 7.0915 7.0915 7.5256 7.5256 8.1985 8.1985 8.5167 8.5167 8.9698 8.9698 10.6854 10.6854 11.6657 11.6658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.5923 ev ! total energy = -177.21619813 Ry Harris-Foulkes estimate = -177.21619814 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -44.63226802 Ry hartree contribution = 30.17322759 Ry xc contribution = -40.88466038 Ry ewald contribution = -121.87232502 Ry smearing contrib. (-TS) = -0.00017230 Ry convergence has been achieved in 7 iterations Writing output data file YAl.save init_run : 4.22s CPU 4.36s WALL ( 1 calls) electrons : 75.21s CPU 77.00s WALL ( 1 calls) Called by init_run: wfcinit : 4.00s CPU 4.08s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 62.41s CPU 64.04s WALL ( 8 calls) sum_band : 12.26s CPU 12.39s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.52s CPU 0.53s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.16s WALL ( 2516 calls) cegterg : 58.68s CPU 59.78s WALL ( 1184 calls) Called by sum_band: sum_band:bec : 4.72s CPU 4.75s WALL ( 1184 calls) addusdens : 0.30s CPU 0.29s WALL ( 8 calls) Called by *egterg: h_psi : 38.17s CPU 39.02s WALL ( 5224 calls) s_psi : 2.88s CPU 2.90s WALL ( 5224 calls) g_psi : 0.07s CPU 0.07s WALL ( 3892 calls) cdiaghg : 16.92s CPU 17.21s WALL ( 4928 calls) cegterg:over : 1.33s CPU 1.32s WALL ( 3892 calls) cegterg:upda : 1.04s CPU 1.05s WALL ( 3892 calls) cegterg:last : 0.40s CPU 0.43s WALL ( 1184 calls) cdiaghg:chol : 0.98s CPU 0.96s WALL ( 4928 calls) cdiaghg:inve : 0.40s CPU 0.40s WALL ( 4928 calls) cdiaghg:para : 1.04s CPU 1.05s WALL ( 9856 calls) Called by h_psi: h_psi:vloc : 32.10s CPU 32.83s WALL ( 5224 calls) h_psi:vnl : 6.01s CPU 6.11s WALL ( 5224 calls) add_vuspsi : 3.33s CPU 3.36s WALL ( 5224 calls) General routines calbec : 3.45s CPU 3.54s WALL ( 6408 calls) fft : 0.08s CPU 0.07s WALL ( 242 calls) ffts : 0.00s CPU 0.01s WALL ( 64 calls) fftw : 34.85s CPU 35.44s WALL ( 578156 calls) interpolate : 0.02s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 13.72s CPU 13.98s WALL ( 578462 calls) PWSCF : 1m24.84s CPU 1m36.69s WALL This run was terminated on: 19:42:38 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=