Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23: 0 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 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 114 42 13 5052 1135 199 Max 115 43 14 5057 1159 202 Sum 4125 1537 481 181947 41229 7231 bravais-lattice index = 14 lattice parameter (alat) = 9.9617 a.u. unit-cell volume = 419.2334 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.961724 celldm(2)= 1.000000 celldm(3)= 0.705679 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.799280 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.799280 0.600959 0.000000 ) a(3) = ( 0.000000 0.000000 0.705679 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.330006 -0.000000 ) b(2) = ( 0.000000 1.664006 -0.000000 ) b(3) = ( 0.000000 0.000000 1.417075 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Be 4.00 9.01220 Be( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3528396 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3528396 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 136 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022321 k( 2) = ( 0.0000000 0.0000000 0.2024392), wk = 0.0044643 k( 3) = ( 0.0000000 0.0000000 0.4048785), wk = 0.0044643 k( 4) = ( 0.0000000 0.0000000 0.6073177), wk = 0.0044643 k( 5) = ( 0.0000000 0.2080007 -0.0000000), wk = 0.0044643 k( 6) = ( 0.0000000 0.2080007 0.2024392), wk = 0.0089286 k( 7) = ( 0.0000000 0.2080007 0.4048785), wk = 0.0089286 k( 8) = ( 0.0000000 0.2080007 0.6073177), wk = 0.0089286 k( 9) = ( 0.0000000 0.4160015 -0.0000000), wk = 0.0044643 k( 10) = ( 0.0000000 0.4160015 0.2024392), wk = 0.0089286 k( 11) = ( 0.0000000 0.4160015 0.4048785), wk = 0.0089286 k( 12) = ( 0.0000000 0.4160015 0.6073177), wk = 0.0089286 k( 13) = ( 0.0000000 0.6240022 -0.0000000), wk = 0.0044643 k( 14) = ( 0.0000000 0.6240022 0.2024392), wk = 0.0089286 k( 15) = ( 0.0000000 0.6240022 0.4048785), wk = 0.0089286 k( 16) = ( 0.0000000 0.6240022 0.6073177), wk = 0.0089286 k( 17) = ( 0.0000000 -0.8320030 0.0000000), wk = 0.0022321 k( 18) = ( 0.0000000 -0.8320030 0.2024392), wk = 0.0044643 k( 19) = ( 0.0000000 -0.8320030 0.4048785), wk = 0.0044643 k( 20) = ( 0.0000000 -0.8320030 0.6073177), wk = 0.0044643 k( 21) = ( 0.1250000 0.1662507 -0.0000000), wk = 0.0044643 k( 22) = ( 0.1250000 0.1662507 0.2024392), wk = 0.0089286 k( 23) = ( 0.1250000 0.1662507 0.4048785), wk = 0.0089286 k( 24) = ( 0.1250000 0.1662507 0.6073177), wk = 0.0089286 k( 25) = ( 0.1250000 0.3742515 -0.0000000), wk = 0.0044643 k( 26) = ( 0.1250000 0.3742515 0.2024392), wk = 0.0089286 k( 27) = ( 0.1250000 0.3742515 0.4048785), wk = 0.0089286 k( 28) = ( 0.1250000 0.3742515 0.6073177), wk = 0.0089286 k( 29) = ( 0.1250000 0.5822522 -0.0000000), wk = 0.0044643 k( 30) = ( 0.1250000 0.5822522 0.2024392), wk = 0.0089286 k( 31) = ( 0.1250000 0.5822522 0.4048785), wk = 0.0089286 k( 32) = ( 0.1250000 0.5822522 0.6073177), wk = 0.0089286 k( 33) = ( 0.1250000 0.7902530 -0.0000000), wk = 0.0044643 k( 34) = ( 0.1250000 0.7902530 0.2024392), wk = 0.0089286 k( 35) = ( 0.1250000 0.7902530 0.4048785), wk = 0.0089286 k( 36) = ( 0.1250000 0.7902530 0.6073177), wk = 0.0089286 k( 37) = ( 0.1250000 -0.6657522 0.0000000), wk = 0.0044643 k( 38) = ( 0.1250000 -0.6657522 0.2024392), wk = 0.0089286 k( 39) = ( 0.1250000 -0.6657522 0.4048785), wk = 0.0089286 k( 40) = ( 0.1250000 -0.6657522 0.6073177), wk = 0.0089286 k( 41) = ( 0.1250000 -0.4577515 0.0000000), wk = 0.0044643 k( 42) = ( 0.1250000 -0.4577515 0.2024392), wk = 0.0089286 k( 43) = ( 0.1250000 -0.4577515 0.4048785), wk = 0.0089286 k( 44) = ( 0.1250000 -0.4577515 0.6073177), wk = 0.0089286 k( 45) = ( 0.1250000 -0.2497507 0.0000000), wk = 0.0044643 k( 46) = ( 0.1250000 -0.2497507 0.2024392), wk = 0.0089286 k( 47) = ( 0.1250000 -0.2497507 0.4048785), wk = 0.0089286 k( 48) = ( 0.1250000 -0.2497507 0.6073177), wk = 0.0089286 k( 49) = ( 0.1250000 -0.0417500 0.0000000), wk = 0.0044643 k( 50) = ( 0.1250000 -0.0417500 0.2024392), wk = 0.0089286 k( 51) = ( 0.1250000 -0.0417500 0.4048785), wk = 0.0089286 k( 52) = ( 0.1250000 -0.0417500 0.6073177), wk = 0.0089286 k( 53) = ( 0.2500000 0.3325015 -0.0000000), wk = 0.0044643 k( 54) = ( 0.2500000 0.3325015 0.2024392), wk = 0.0089286 k( 55) = ( 0.2500000 0.3325015 0.4048785), wk = 0.0089286 k( 56) = ( 0.2500000 0.3325015 0.6073177), wk = 0.0089286 k( 57) = ( 0.2500000 0.5405022 -0.0000000), wk = 0.0044643 k( 58) = ( 0.2500000 0.5405022 0.2024392), wk = 0.0089286 k( 59) = ( 0.2500000 0.5405022 0.4048785), wk = 0.0089286 k( 60) = ( 0.2500000 0.5405022 0.6073177), wk = 0.0089286 k( 61) = ( 0.2500000 0.7485030 -0.0000000), wk = 0.0044643 k( 62) = ( 0.2500000 0.7485030 0.2024392), wk = 0.0089286 k( 63) = ( 0.2500000 0.7485030 0.4048785), wk = 0.0089286 k( 64) = ( 0.2500000 0.7485030 0.6073177), wk = 0.0089286 k( 65) = ( 0.2500000 0.9565037 -0.0000000), wk = 0.0044643 k( 66) = ( 0.2500000 0.9565037 0.2024392), wk = 0.0089286 k( 67) = ( 0.2500000 0.9565037 0.4048785), wk = 0.0089286 k( 68) = ( 0.2500000 0.9565037 0.6073177), wk = 0.0089286 k( 69) = ( 0.2500000 -0.4995015 0.0000000), wk = 0.0044643 k( 70) = ( 0.2500000 -0.4995015 0.2024392), wk = 0.0089286 k( 71) = ( 0.2500000 -0.4995015 0.4048785), wk = 0.0089286 k( 72) = ( 0.2500000 -0.4995015 0.6073177), wk = 0.0089286 k( 73) = ( 0.2500000 -0.2915007 0.0000000), wk = 0.0044643 k( 74) = ( 0.2500000 -0.2915007 0.2024392), wk = 0.0089286 k( 75) = ( 0.2500000 -0.2915007 0.4048785), wk = 0.0089286 k( 76) = ( 0.2500000 -0.2915007 0.6073177), wk = 0.0089286 k( 77) = ( 0.2500000 -0.0835000 0.0000000), wk = 0.0044643 k( 78) = ( 0.2500000 -0.0835000 0.2024392), wk = 0.0089286 k( 79) = ( 0.2500000 -0.0835000 0.4048785), wk = 0.0089286 k( 80) = ( 0.2500000 -0.0835000 0.6073177), wk = 0.0089286 k( 81) = ( 0.2500000 0.1245007 -0.0000000), wk = 0.0044643 k( 82) = ( 0.2500000 0.1245007 0.2024392), wk = 0.0089286 k( 83) = ( 0.2500000 0.1245007 0.4048785), wk = 0.0089286 k( 84) = ( 0.2500000 0.1245007 0.6073177), wk = 0.0089286 k( 85) = ( 0.3750000 0.4987522 -0.0000000), wk = 0.0044643 k( 86) = ( 0.3750000 0.4987522 0.2024392), wk = 0.0089286 k( 87) = ( 0.3750000 0.4987522 0.4048785), wk = 0.0089286 k( 88) = ( 0.3750000 0.4987522 0.6073177), wk = 0.0089286 k( 89) = ( 0.3750000 0.7067530 -0.0000000), wk = 0.0044643 k( 90) = ( 0.3750000 0.7067530 0.2024392), wk = 0.0089286 k( 91) = ( 0.3750000 0.7067530 0.4048785), wk = 0.0089286 k( 92) = ( 0.3750000 0.7067530 0.6073177), wk = 0.0089286 k( 93) = ( 0.3750000 0.9147537 -0.0000000), wk = 0.0044643 k( 94) = ( 0.3750000 0.9147537 0.2024392), wk = 0.0089286 k( 95) = ( 0.3750000 0.9147537 0.4048785), wk = 0.0089286 k( 96) = ( 0.3750000 0.9147537 0.6073177), wk = 0.0089286 k( 97) = ( 0.3750000 1.1227545 -0.0000000), wk = 0.0044643 k( 98) = ( 0.3750000 1.1227545 0.2024392), wk = 0.0089286 k( 99) = ( 0.3750000 1.1227545 0.4048785), wk = 0.0089286 k( 100) = ( 0.3750000 1.1227545 0.6073177), wk = 0.0089286 k( 101) = ( 0.3750000 -0.3332507 0.0000000), wk = 0.0044643 k( 102) = ( 0.3750000 -0.3332507 0.2024392), wk = 0.0089286 k( 103) = ( 0.3750000 -0.3332507 0.4048785), wk = 0.0089286 k( 104) = ( 0.3750000 -0.3332507 0.6073177), wk = 0.0089286 k( 105) = ( 0.3750000 -0.1252500 0.0000000), wk = 0.0044643 k( 106) = ( 0.3750000 -0.1252500 0.2024392), wk = 0.0089286 k( 107) = ( 0.3750000 -0.1252500 0.4048785), wk = 0.0089286 k( 108) = ( 0.3750000 -0.1252500 0.6073177), wk = 0.0089286 k( 109) = ( 0.3750000 0.0827507 -0.0000000), wk = 0.0044643 k( 110) = ( 0.3750000 0.0827507 0.2024392), wk = 0.0089286 k( 111) = ( 0.3750000 0.0827507 0.4048785), wk = 0.0089286 k( 112) = ( 0.3750000 0.0827507 0.6073177), wk = 0.0089286 k( 113) = ( 0.3750000 0.2907515 -0.0000000), wk = 0.0044643 k( 114) = ( 0.3750000 0.2907515 0.2024392), wk = 0.0089286 k( 115) = ( 0.3750000 0.2907515 0.4048785), wk = 0.0089286 k( 116) = ( 0.3750000 0.2907515 0.6073177), wk = 0.0089286 k( 117) = ( -0.5000000 -0.6650030 0.0000000), wk = 0.0022321 k( 118) = ( -0.5000000 -0.6650030 0.2024392), wk = 0.0044643 k( 119) = ( -0.5000000 -0.6650030 0.4048785), wk = 0.0044643 k( 120) = ( -0.5000000 -0.6650030 0.6073177), wk = 0.0044643 k( 121) = ( -0.5000000 -0.4570022 0.0000000), wk = 0.0044643 k( 122) = ( -0.5000000 -0.4570022 0.2024392), wk = 0.0089286 k( 123) = ( -0.5000000 -0.4570022 0.4048785), wk = 0.0089286 k( 124) = ( -0.5000000 -0.4570022 0.6073177), wk = 0.0089286 k( 125) = ( -0.5000000 -0.2490015 0.0000000), wk = 0.0044643 k( 126) = ( -0.5000000 -0.2490015 0.2024392), wk = 0.0089286 k( 127) = ( -0.5000000 -0.2490015 0.4048785), wk = 0.0089286 k( 128) = ( -0.5000000 -0.2490015 0.6073177), wk = 0.0089286 k( 129) = ( -0.5000000 -0.0410007 0.0000000), wk = 0.0044643 k( 130) = ( -0.5000000 -0.0410007 0.2024392), wk = 0.0089286 k( 131) = ( -0.5000000 -0.0410007 0.4048785), wk = 0.0089286 k( 132) = ( -0.5000000 -0.0410007 0.6073177), wk = 0.0089286 k( 133) = ( -0.5000000 -1.4970060 0.0000000), wk = 0.0022321 k( 134) = ( -0.5000000 -1.4970060 0.2024392), wk = 0.0044643 k( 135) = ( -0.5000000 -1.4970060 0.4048785), wk = 0.0044643 k( 136) = ( -0.5000000 -1.4970060 0.6073177), wk = 0.0044643 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022321 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0044643 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0044643 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0044643 k( 5) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0044643 k( 6) = ( 0.0000000 0.1250000 0.1428571), wk = 0.0089286 k( 7) = ( 0.0000000 0.1250000 0.2857143), wk = 0.0089286 k( 8) = ( 0.0000000 0.1250000 0.4285714), wk = 0.0089286 k( 9) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0044643 k( 10) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0089286 k( 11) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0089286 k( 12) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0089286 k( 13) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0044643 k( 14) = ( 0.0000000 0.3750000 0.1428571), wk = 0.0089286 k( 15) = ( 0.0000000 0.3750000 0.2857143), wk = 0.0089286 k( 16) = ( 0.0000000 0.3750000 0.4285714), wk = 0.0089286 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0022321 k( 18) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0044643 k( 19) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0044643 k( 20) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0044643 k( 21) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0044643 k( 22) = ( 0.1250000 0.0000000 0.1428571), wk = 0.0089286 k( 23) = ( 0.1250000 0.0000000 0.2857143), wk = 0.0089286 k( 24) = ( 0.1250000 0.0000000 0.4285714), wk = 0.0089286 k( 25) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0044643 k( 26) = ( 0.1250000 0.1250000 0.1428571), wk = 0.0089286 k( 27) = ( 0.1250000 0.1250000 0.2857143), wk = 0.0089286 k( 28) = ( 0.1250000 0.1250000 0.4285714), wk = 0.0089286 k( 29) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0044643 k( 30) = ( 0.1250000 0.2500000 0.1428571), wk = 0.0089286 k( 31) = ( 0.1250000 0.2500000 0.2857143), wk = 0.0089286 k( 32) = ( 0.1250000 0.2500000 0.4285714), wk = 0.0089286 k( 33) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0044643 k( 34) = ( 0.1250000 0.3750000 0.1428571), wk = 0.0089286 k( 35) = ( 0.1250000 0.3750000 0.2857143), wk = 0.0089286 k( 36) = ( 0.1250000 0.3750000 0.4285714), wk = 0.0089286 k( 37) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0044643 k( 38) = ( 0.1250000 -0.5000000 0.1428571), wk = 0.0089286 k( 39) = ( 0.1250000 -0.5000000 0.2857143), wk = 0.0089286 k( 40) = ( 0.1250000 -0.5000000 0.4285714), wk = 0.0089286 k( 41) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0044643 k( 42) = ( 0.1250000 -0.3750000 0.1428571), wk = 0.0089286 k( 43) = ( 0.1250000 -0.3750000 0.2857143), wk = 0.0089286 k( 44) = ( 0.1250000 -0.3750000 0.4285714), wk = 0.0089286 k( 45) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0044643 k( 46) = ( 0.1250000 -0.2500000 0.1428571), wk = 0.0089286 k( 47) = ( 0.1250000 -0.2500000 0.2857143), wk = 0.0089286 k( 48) = ( 0.1250000 -0.2500000 0.4285714), wk = 0.0089286 k( 49) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0044643 k( 50) = ( 0.1250000 -0.1250000 0.1428571), wk = 0.0089286 k( 51) = ( 0.1250000 -0.1250000 0.2857143), wk = 0.0089286 k( 52) = ( 0.1250000 -0.1250000 0.4285714), wk = 0.0089286 k( 53) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0044643 k( 54) = ( 0.2500000 0.0000000 0.1428571), wk = 0.0089286 k( 55) = ( 0.2500000 0.0000000 0.2857143), wk = 0.0089286 k( 56) = ( 0.2500000 0.0000000 0.4285714), wk = 0.0089286 k( 57) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0044643 k( 58) = ( 0.2500000 0.1250000 0.1428571), wk = 0.0089286 k( 59) = ( 0.2500000 0.1250000 0.2857143), wk = 0.0089286 k( 60) = ( 0.2500000 0.1250000 0.4285714), wk = 0.0089286 k( 61) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0044643 k( 62) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0089286 k( 63) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0089286 k( 64) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0089286 k( 65) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0044643 k( 66) = ( 0.2500000 0.3750000 0.1428571), wk = 0.0089286 k( 67) = ( 0.2500000 0.3750000 0.2857143), wk = 0.0089286 k( 68) = ( 0.2500000 0.3750000 0.4285714), wk = 0.0089286 k( 69) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0044643 k( 70) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0089286 k( 71) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0089286 k( 72) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0089286 k( 73) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0044643 k( 74) = ( 0.2500000 -0.3750000 0.1428571), wk = 0.0089286 k( 75) = ( 0.2500000 -0.3750000 0.2857143), wk = 0.0089286 k( 76) = ( 0.2500000 -0.3750000 0.4285714), wk = 0.0089286 k( 77) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0044643 k( 78) = ( 0.2500000 -0.2500000 0.1428571), wk = 0.0089286 k( 79) = ( 0.2500000 -0.2500000 0.2857143), wk = 0.0089286 k( 80) = ( 0.2500000 -0.2500000 0.4285714), wk = 0.0089286 k( 81) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0044643 k( 82) = ( 0.2500000 -0.1250000 0.1428571), wk = 0.0089286 k( 83) = ( 0.2500000 -0.1250000 0.2857143), wk = 0.0089286 k( 84) = ( 0.2500000 -0.1250000 0.4285714), wk = 0.0089286 k( 85) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0044643 k( 86) = ( 0.3750000 -0.0000000 0.1428571), wk = 0.0089286 k( 87) = ( 0.3750000 -0.0000000 0.2857143), wk = 0.0089286 k( 88) = ( 0.3750000 -0.0000000 0.4285714), wk = 0.0089286 k( 89) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0044643 k( 90) = ( 0.3750000 0.1250000 0.1428571), wk = 0.0089286 k( 91) = ( 0.3750000 0.1250000 0.2857143), wk = 0.0089286 k( 92) = ( 0.3750000 0.1250000 0.4285714), wk = 0.0089286 k( 93) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0044643 k( 94) = ( 0.3750000 0.2500000 0.1428571), wk = 0.0089286 k( 95) = ( 0.3750000 0.2500000 0.2857143), wk = 0.0089286 k( 96) = ( 0.3750000 0.2500000 0.4285714), wk = 0.0089286 k( 97) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0044643 k( 98) = ( 0.3750000 0.3750000 0.1428571), wk = 0.0089286 k( 99) = ( 0.3750000 0.3750000 0.2857143), wk = 0.0089286 k( 100) = ( 0.3750000 0.3750000 0.4285714), wk = 0.0089286 k( 101) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0044643 k( 102) = ( 0.3750000 -0.5000000 0.1428571), wk = 0.0089286 k( 103) = ( 0.3750000 -0.5000000 0.2857143), wk = 0.0089286 k( 104) = ( 0.3750000 -0.5000000 0.4285714), wk = 0.0089286 k( 105) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0044643 k( 106) = ( 0.3750000 -0.3750000 0.1428571), wk = 0.0089286 k( 107) = ( 0.3750000 -0.3750000 0.2857143), wk = 0.0089286 k( 108) = ( 0.3750000 -0.3750000 0.4285714), wk = 0.0089286 k( 109) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0044643 k( 110) = ( 0.3750000 -0.2500000 0.1428571), wk = 0.0089286 k( 111) = ( 0.3750000 -0.2500000 0.2857143), wk = 0.0089286 k( 112) = ( 0.3750000 -0.2500000 0.4285714), wk = 0.0089286 k( 113) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0044643 k( 114) = ( 0.3750000 -0.1250000 0.1428571), wk = 0.0089286 k( 115) = ( 0.3750000 -0.1250000 0.2857143), wk = 0.0089286 k( 116) = ( 0.3750000 -0.1250000 0.4285714), wk = 0.0089286 k( 117) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0022321 k( 118) = ( -0.5000000 0.0000000 0.1428571), wk = 0.0044643 k( 119) = ( -0.5000000 0.0000000 0.2857143), wk = 0.0044643 k( 120) = ( -0.5000000 0.0000000 0.4285714), wk = 0.0044643 k( 121) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0044643 k( 122) = ( -0.5000000 0.1250000 0.1428571), wk = 0.0089286 k( 123) = ( -0.5000000 0.1250000 0.2857143), wk = 0.0089286 k( 124) = ( -0.5000000 0.1250000 0.4285714), wk = 0.0089286 k( 125) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0044643 k( 126) = ( -0.5000000 0.2500000 0.1428571), wk = 0.0089286 k( 127) = ( -0.5000000 0.2500000 0.2857143), wk = 0.0089286 k( 128) = ( -0.5000000 0.2500000 0.4285714), wk = 0.0089286 k( 129) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0044643 k( 130) = ( -0.5000000 0.3750000 0.1428571), wk = 0.0089286 k( 131) = ( -0.5000000 0.3750000 0.2857143), wk = 0.0089286 k( 132) = ( -0.5000000 0.3750000 0.4285714), wk = 0.0089286 k( 133) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0022321 k( 134) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0044643 k( 135) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0044643 k( 136) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0044643 Dense grid: 181947 G-vectors FFT dimensions: ( 96, 96, 72) Smooth grid: 41229 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 312, 40) NL pseudopotentials 0.23 Mb ( 156, 96) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 5057) G-vector shells 0.02 Mb ( 2512) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 312, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 31.99607, renormalised to 32.00000 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 61.1 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 23.5 secs total energy = -308.98936240 Ry Harris-Foulkes estimate = -309.36914575 Ry estimated scf accuracy < 0.49579047 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 3.5 total cpu time spent up to now is 42.9 secs total energy = -309.00289312 Ry Harris-Foulkes estimate = -309.52450529 Ry estimated scf accuracy < 1.30269144 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 2.9 total cpu time spent up to now is 59.2 secs total energy = -309.23380227 Ry Harris-Foulkes estimate = -309.24130165 Ry estimated scf accuracy < 0.01685514 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-05, avg # of iterations = 3.4 total cpu time spent up to now is 77.6 secs total energy = -309.24037831 Ry Harris-Foulkes estimate = -309.24069934 Ry estimated scf accuracy < 0.00098669 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-06, avg # of iterations = 3.8 total cpu time spent up to now is 94.7 secs total energy = -309.24054147 Ry Harris-Foulkes estimate = -309.24056109 Ry estimated scf accuracy < 0.00005088 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-07, avg # of iterations = 2.8 total cpu time spent up to now is 110.0 secs total energy = -309.24055398 Ry Harris-Foulkes estimate = -309.24055409 Ry estimated scf accuracy < 0.00000102 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-09, avg # of iterations = 3.9 total cpu time spent up to now is 130.1 secs total energy = -309.24055456 Ry Harris-Foulkes estimate = -309.24055462 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-10, avg # of iterations = 2.4 total cpu time spent up to now is 145.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5167 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.4137 -49.4137 -49.3801 -49.3801 -23.7485 -23.7485 -23.6204 -23.6204 -16.1643 -16.1643 -15.9696 -15.9696 -15.8150 -15.8150 -15.7779 -15.7779 4.1662 4.1662 8.2232 8.2232 10.5923 10.5923 10.6281 10.6281 11.3968 11.3968 12.4018 12.4018 12.9225 12.9225 14.2345 14.2345 14.7065 14.7065 15.4032 15.4033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2024 ( 5142 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.4117 -49.4117 -49.3813 -49.3813 -23.7446 -23.7446 -23.6293 -23.6293 -16.1555 -16.1555 -15.9699 -15.9699 -15.8400 -15.8400 -15.7871 -15.7871 4.4240 4.4240 8.4719 8.4719 10.0117 10.0117 10.7330 10.7330 11.4779 11.4779 12.2406 12.2406 12.7267 12.7267 14.0551 14.0551 14.3630 14.3630 15.6997 15.6997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4049 ( 5158 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.4061 -49.4061 -49.3851 -49.3851 -23.7324 -23.7324 -23.6527 -23.6527 -16.1303 -16.1303 -15.9765 -15.9765 -15.8894 -15.8894 -15.8134 -15.8134 5.1513 5.1513 8.8191 8.8191 9.1727 9.1727 10.8224 10.8224 11.4691 11.4691 11.8314 11.8314 12.4258 12.4258 13.2870 13.2870 14.5735 14.5735 16.1107 16.1107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3504 0.3504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6073 ( 5140 PWs) bands (ev): -86.6333 -86.6333 -86.6312 -86.6312 -49.3986 -49.3986 -49.3912 -49.3912 -23.7112 -23.7112 -23.6828 -23.6828 -16.0875 -16.0875 -16.0263 -16.0263 -15.8890 -15.8890 -15.8520 -15.8520 6.2296 6.2296 7.5120 7.5120 9.9957 9.9957 10.6723 10.6723 11.3572 11.3572 11.4162 11.4162 12.3499 12.3499 12.6361 12.6361 15.4623 15.4623 16.2507 16.2507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2080-0.0000 ( 5158 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.4110 -49.4110 -49.3798 -49.3798 -23.7495 -23.7495 -23.6311 -23.6311 -16.1513 -16.1513 -15.9977 -15.9977 -15.8310 -15.8310 -15.8000 -15.8000 4.4555 4.4555 8.3919 8.3919 10.2628 10.2628 10.8492 10.8492 11.4722 11.4722 11.9485 11.9485 13.4256 13.4256 13.6908 13.6908 14.1952 14.1952 14.5636 14.5636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2080 0.2024 ( 5152 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.4091 -49.4091 -49.3810 -49.3810 -23.7461 -23.7461 -23.6395 -23.6395 -16.1439 -16.1439 -15.9966 -15.9966 -15.8564 -15.8564 -15.8085 -15.8085 4.7061 4.7061 8.6295 8.6295 10.0998 10.0998 10.5757 10.5757 11.4727 11.4727 11.8710 11.8710 12.9983 12.9983 13.1783 13.1783 14.5196 14.5196 15.1957 15.1957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0286 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2080 0.4049 ( 5157 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.4039 -49.4039 -49.3844 -49.3844 -23.7351 -23.7351 -23.6614 -23.6614 -16.1234 -16.1234 -15.9942 -15.9942 -15.9102 -15.9102 -15.8336 -15.8336 5.4085 5.4085 8.8893 8.8893 9.3735 9.3735 10.7641 10.7641 11.4078 11.4078 11.6793 11.6793 12.3348 12.3348 12.5967 12.5967 15.0923 15.0923 15.7872 15.7873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2080 0.6073 ( 5145 PWs) bands (ev): -86.6333 -86.6333 -86.6312 -86.6312 -49.3969 -49.3969 -49.3899 -49.3899 -23.7158 -23.7158 -23.6896 -23.6896 -16.0903 -16.0903 -16.0258 -16.0258 -15.9221 -15.9221 -15.8677 -15.8677 6.4401 6.4401 7.6620 7.6620 10.1138 10.1138 10.8047 10.8047 11.1929 11.1929 11.4103 11.4103 12.0481 12.0481 12.2996 12.2996 15.6799 15.6799 16.2198 16.2201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4160-0.0000 ( 5162 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.4040 -49.4040 -49.3797 -49.3797 -23.7505 -23.7505 -23.6589 -23.6589 -16.1281 -16.1281 -16.0521 -16.0521 -15.9079 -15.9079 -15.8175 -15.8175 5.2596 5.2596 8.6659 8.6659 9.7053 9.7053 11.1293 11.1293 11.3972 11.3972 11.7668 11.7668 12.7182 12.7182 13.3469 13.3469 13.7156 13.7156 14.7777 14.7777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9842 0.9842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4160 0.2024 ( 5157 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.4024 -49.4024 -49.3805 -49.3805 -23.7482 -23.7482 -23.6658 -23.6658 -16.1265 -16.1265 -16.0452 -16.0452 -15.9275 -15.9275 -15.8306 -15.8306 5.4865 5.4865 8.8710 8.8710 9.8182 9.8182 10.6627 10.6627 11.2280 11.2280 11.7210 11.7210 12.3561 12.3561 12.9438 12.9438 14.1846 14.1846 15.1284 15.1284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.4160 0.4049 ( 5172 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.3981 -49.3981 -49.3830 -49.3830 -23.7408 -23.7408 -23.6838 -23.6838 -16.1221 -16.1221 -16.0232 -16.0232 -15.9756 -15.9756 -15.8628 -15.8628 6.1065 6.1065 9.0132 9.0132 9.6165 9.6165 10.5747 10.5747 11.2572 11.2572 11.5226 11.5226 11.8064 11.8064 12.1726 12.1726 15.0640 15.0640 15.7766 15.7767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7725 0.7725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4160 0.6073 ( 5169 PWs) bands (ev): -86.6333 -86.6333 -86.6312 -86.6312 -49.3926 -49.3926 -49.3872 -49.3872 -23.7268 -23.7268 -23.7064 -23.7064 -16.1097 -16.1097 -16.0369 -16.0369 -15.9800 -15.9800 -15.8996 -15.8996 6.9818 6.9818 7.9997 7.9997 10.2177 10.2177 10.7899 10.7899 11.0960 11.0960 11.3700 11.3700 11.6371 11.6371 11.7641 11.7641 15.8132 15.8132 16.3250 16.3251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9870 0.9870 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6240-0.0000 ( 5156 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.3954 -49.3954 -49.3811 -49.3811 -23.7463 -23.7463 -23.6920 -23.6920 -16.1395 -16.1395 -16.0880 -16.0880 -15.9572 -15.9572 -15.8421 -15.8421 6.3942 6.3942 8.3349 8.3349 9.6655 9.6655 10.8831 10.8831 11.0000 11.0000 11.8247 11.8247 12.4099 12.4099 12.9175 12.9175 13.9893 13.9893 14.4977 14.4977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4686 0.4686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6240 0.2024 ( 5165 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.3943 -49.3943 -49.3815 -49.3815 -23.7459 -23.7459 -23.6970 -23.6970 -16.1462 -16.1462 -16.0754 -16.0754 -15.9749 -15.9749 -15.8536 -15.8536 6.5780 6.5780 8.5172 8.5172 9.9016 9.9016 10.2293 10.2293 11.1922 11.1922 11.6259 11.6259 12.1381 12.1381 12.4685 12.4685 14.5672 14.5672 14.8604 14.8604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6240 0.4049 ( 5171 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.3914 -49.3914 -49.3825 -49.3825 -23.7434 -23.7434 -23.7096 -23.7096 -16.1521 -16.1521 -16.0652 -16.0652 -16.0005 -16.0005 -15.8840 -15.8840 7.0404 7.0404 8.8284 8.8284 9.5498 9.5498 10.4685 10.4685 10.9251 10.9251 11.3728 11.3728 11.7551 11.7551 11.9853 11.9853 15.2863 15.2863 15.7574 15.7574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.6240 0.6073 ( 5176 PWs) bands (ev): -86.6332 -86.6332 -86.6312 -86.6312 -49.3879 -49.3879 -49.3847 -49.3847 -23.7367 -23.7367 -23.7246 -23.7246 -16.1438 -16.1438 -16.0979 -16.0979 -15.9785 -15.9785 -15.9225 -15.9225 7.6306 7.6306 8.2935 8.2935 9.9862 9.9862 10.3682 10.3682 10.9332 10.9332 11.1454 11.1454 11.7393 11.7393 11.8177 11.8177 16.0574 16.0574 16.4680 16.4680 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 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.5975 0.5975 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8320 0.0000 ( 5140 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.3901 -49.3901 -49.3835 -49.3835 -23.7390 -23.7390 -23.7114 -23.7114 -16.1493 -16.1493 -16.1154 -16.1154 -15.9507 -15.9507 -15.8602 -15.8602 7.4955 7.4955 7.5870 7.5870 9.5108 9.5108 10.7044 10.7044 11.2601 11.2601 11.6335 11.6335 12.2332 12.2332 12.5351 12.5351 14.3764 14.3764 14.7383 14.7383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.8320 0.2024 ( 5172 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.3894 -49.3894 -49.3834 -49.3834 -23.7399 -23.7399 -23.7151 -23.7151 -16.1603 -16.1603 -16.1019 -16.1019 -15.9673 -15.9673 -15.8691 -15.8691 7.5602 7.5602 7.8371 7.8371 9.7635 9.7635 10.1924 10.1924 11.2568 11.2568 11.5200 11.5200 12.0963 12.0963 12.1880 12.1880 14.6097 14.6097 15.1475 15.1475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.8320 0.4049 ( 5166 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.3876 -49.3876 -49.3834 -49.3834 -23.7410 -23.7410 -23.7239 -23.7239 -16.1691 -16.1691 -16.0982 -16.0982 -15.9872 -15.9872 -15.8951 -15.8951 7.7540 7.7540 8.3239 8.3239 9.7020 9.7020 10.1422 10.1422 10.9833 10.9833 11.3537 11.3537 11.7552 11.7552 11.7903 11.7903 15.3484 15.3484 16.0326 16.0326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9932 0.9932 0.9173 0.9173 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8320 0.6073 ( 5164 PWs) bands (ev): -86.6332 -86.6332 -86.6312 -86.6312 -49.3855 -49.3855 -49.3840 -49.3840 -23.7395 -23.7395 -23.7334 -23.7334 -16.1597 -16.1597 -16.1296 -16.1296 -15.9687 -15.9687 -15.9318 -15.9318 8.0279 8.0279 8.3233 8.3233 9.8838 9.8838 10.0888 10.0888 10.8882 10.8882 10.9984 10.9984 11.7893 11.7893 11.8816 11.8816 16.2897 16.2897 16.5043 16.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9227 0.9227 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1663-0.0000 ( 5158 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.4110 -49.4110 -49.3798 -49.3798 -23.7495 -23.7495 -23.6311 -23.6311 -16.1513 -16.1513 -15.9977 -15.9977 -15.8310 -15.8310 -15.8000 -15.8000 4.4555 4.4555 8.3919 8.3919 10.2628 10.2628 10.8492 10.8492 11.4722 11.4722 11.9485 11.9485 13.4256 13.4256 13.6908 13.6908 14.1952 14.1952 14.5636 14.5636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1250 0.1663 0.2024 ( 5152 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.4091 -49.4091 -49.3810 -49.3810 -23.7461 -23.7461 -23.6395 -23.6395 -16.1439 -16.1439 -15.9966 -15.9966 -15.8564 -15.8564 -15.8085 -15.8085 4.7061 4.7061 8.6295 8.6295 10.0998 10.0998 10.5757 10.5757 11.4727 11.4727 11.8710 11.8710 12.9983 12.9983 13.1783 13.1783 14.5196 14.5196 15.1957 15.1957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0286 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1663 0.4049 ( 5157 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.4039 -49.4039 -49.3844 -49.3844 -23.7351 -23.7351 -23.6614 -23.6614 -16.1234 -16.1234 -15.9942 -15.9942 -15.9102 -15.9102 -15.8336 -15.8336 5.4085 5.4085 8.8893 8.8893 9.3735 9.3735 10.7641 10.7641 11.4078 11.4078 11.6793 11.6793 12.3348 12.3348 12.5967 12.5967 15.0923 15.0923 15.7871 15.7874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1663 0.6073 ( 5145 PWs) bands (ev): -86.6333 -86.6333 -86.6312 -86.6312 -49.3969 -49.3969 -49.3899 -49.3899 -23.7158 -23.7158 -23.6896 -23.6896 -16.0903 -16.0903 -16.0258 -16.0258 -15.9221 -15.9221 -15.8677 -15.8677 6.4401 6.4401 7.6620 7.6620 10.1138 10.1138 10.8047 10.8047 11.1929 11.1929 11.4103 11.4103 12.0481 12.0481 12.2996 12.2996 15.6799 15.6799 16.2197 16.2200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3743-0.0000 ( 5167 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.4047 -49.4047 -49.3790 -49.3790 -23.7535 -23.7535 -23.6558 -23.6558 -16.1363 -16.1363 -16.0540 -16.0540 -15.9064 -15.9064 -15.8080 -15.8080 5.1616 5.1616 9.0102 9.0102 9.3606 9.3606 11.1383 11.1383 11.5159 11.5159 11.9872 11.9872 12.6734 12.6734 13.2610 13.2610 13.4631 13.4631 14.9907 14.9907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3743 0.2024 ( 5155 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.4030 -49.4030 -49.3799 -49.3799 -23.7510 -23.7510 -23.6629 -23.6629 -16.1311 -16.1311 -16.0488 -16.0488 -15.9245 -15.9245 -15.8248 -15.8248 5.3929 5.3929 9.1804 9.1804 9.5280 9.5280 10.7092 10.7092 11.2840 11.2840 11.8165 11.8165 12.3439 12.3439 12.8588 12.8588 14.1616 14.1616 15.2539 15.2541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6185 0.6185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3743 0.4049 ( 5156 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.3986 -49.3986 -49.3825 -49.3825 -23.7427 -23.7427 -23.6818 -23.6818 -16.1189 -16.1189 -16.0275 -16.0275 -15.9724 -15.9724 -15.8650 -15.8650 6.0260 6.0260 8.9868 8.9868 10.0157 10.0157 10.2143 10.2143 11.4175 11.4175 11.6054 11.6054 11.7586 11.7586 12.0373 12.0373 15.2738 15.2738 15.8642 15.8642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3743 0.6073 ( 5164 PWs) bands (ev): -86.6333 -86.6333 -86.6312 -86.6312 -49.3927 -49.3927 -49.3870 -49.3870 -23.7274 -23.7274 -23.7056 -23.7056 -16.0991 -16.0991 -16.0309 -16.0309 -15.9867 -15.9867 -15.9103 -15.9103 6.9205 6.9205 7.9552 7.9552 10.6260 10.6260 10.6933 10.6933 11.1955 11.1955 11.3379 11.3379 11.4202 11.4202 11.6710 11.6710 15.9716 15.9717 16.4128 16.4133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.5823-0.0000 ( 5150 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.3966 -49.3966 -49.3799 -49.3799 -23.7511 -23.7511 -23.6872 -23.6872 -16.1435 -16.1435 -16.0924 -16.0924 -15.9607 -15.9607 -15.8292 -15.8292 6.2640 6.2640 8.3840 8.3840 9.6900 9.6900 10.8686 10.8686 11.0420 11.0420 11.9559 11.9559 12.5893 12.5893 13.1355 13.1355 13.3684 13.3684 14.5170 14.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1250 0.5823 0.2024 ( 5163 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.3954 -49.3954 -49.3804 -49.3804 -23.7501 -23.7501 -23.6926 -23.6926 -16.1470 -16.1470 -16.0804 -16.0804 -15.9779 -15.9779 -15.8442 -15.8442 6.4515 6.4515 8.5787 8.5787 9.8117 9.8117 10.2965 10.2965 11.2878 11.2878 11.7337 11.7337 12.2358 12.2358 12.4568 12.4568 14.3501 14.3501 14.8882 14.8882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5823 0.4049 ( 5176 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.3922 -49.3922 -49.3818 -49.3818 -23.7463 -23.7463 -23.7066 -23.7066 -16.1478 -16.1478 -16.0641 -16.0641 -16.0074 -16.0074 -15.8826 -15.8826 6.9205 6.9205 8.9832 8.9832 9.2795 9.2795 10.6375 10.6375 11.0900 11.0900 11.4573 11.4573 11.7234 11.7234 12.0078 12.0078 15.4542 15.4542 15.6950 15.6950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5823 0.6073 ( 5187 PWs) bands (ev): -86.6332 -86.6332 -86.6312 -86.6312 -49.3881 -49.3881 -49.3844 -49.3844 -23.7377 -23.7377 -23.7234 -23.7234 -16.1327 -16.1327 -16.0969 -16.0969 -15.9817 -15.9817 -15.9321 -15.9321 7.5182 7.5182 8.2157 8.2157 10.0904 10.0904 10.6248 10.6248 10.9508 10.9508 11.1057 11.1057 11.7511 11.7511 11.8026 11.8026 16.1585 16.1585 16.4549 16.4549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.8176 0.8176 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.7903-0.0000 ( 5155 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.3901 -49.3901 -49.3835 -49.3835 -23.7390 -23.7390 -23.7115 -23.7115 -16.1483 -16.1483 -16.1167 -16.1167 -15.9503 -15.9503 -15.8604 -15.8604 7.4967 7.4967 7.5909 7.5909 9.5018 9.5018 10.6833 10.6833 11.0772 11.0772 11.8036 11.8036 12.3415 12.3415 12.7623 12.7623 14.0500 14.0500 14.3617 14.3617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8067 0.8067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.7903 0.2024 ( 5170 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.3894 -49.3894 -49.3834 -49.3834 -23.7399 -23.7399 -23.7151 -23.7151 -16.1594 -16.1594 -16.1035 -16.1035 -15.9662 -15.9662 -15.8696 -15.8696 7.5559 7.5559 7.8586 7.8586 9.6352 9.6352 10.2857 10.2857 11.1916 11.1916 11.5401 11.5401 12.1785 12.1785 12.3300 12.3300 14.3273 14.3273 15.0332 15.0332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.7903 0.4049 ( 5170 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.3876 -49.3876 -49.3834 -49.3834 -23.7410 -23.7410 -23.7239 -23.7239 -16.1694 -16.1694 -16.0975 -16.0975 -15.9877 -15.9877 -15.8950 -15.8950 7.7370 7.7370 8.4365 8.4365 9.3263 9.3263 10.5203 10.5203 10.9092 10.9092 11.4046 11.4046 11.6235 11.6235 11.9050 11.9050 15.2267 15.2267 16.0189 16.0189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.7903 0.6073 ( 5179 PWs) bands (ev): -86.6332 -86.6332 -86.6312 -86.6312 -49.3855 -49.3855 -49.3840 -49.3840 -23.7396 -23.7396 -23.7334 -23.7334 -16.1663 -16.1663 -16.1196 -16.1196 -15.9777 -15.9777 -15.9262 -15.9262 8.0124 8.0124 8.3718 8.3718 9.6659 9.6659 10.2499 10.2499 10.8641 10.8641 11.0672 11.0672 11.7778 11.7778 11.9092 11.9092 16.2477 16.2477 16.4951 16.4951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9652 0.9652 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6658 0.0000 ( 5164 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.3932 -49.3932 -49.3833 -49.3833 -23.7377 -23.7377 -23.7007 -23.7007 -16.1331 -16.1331 -16.0829 -16.0829 -15.9474 -15.9474 -15.8646 -15.8646 6.6084 6.6084 8.3148 8.3148 9.3816 9.3816 10.7676 10.7676 11.2680 11.2680 11.7306 11.7306 12.4900 12.4900 12.6300 12.6300 14.1730 14.1730 14.7080 14.7080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6658 0.2024 ( 5154 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.3923 -49.3923 -49.3834 -49.3834 -23.7381 -23.7381 -23.7048 -23.7048 -16.1431 -16.1431 -16.0728 -16.0728 -15.9646 -15.9646 -15.8702 -15.8702 6.7883 6.7883 8.4907 8.4907 9.5701 9.5701 10.3384 10.3384 11.2346 11.2346 11.5372 11.5372 12.1093 12.1093 12.5175 12.5175 14.3013 14.3013 15.1475 15.1475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6658 0.4049 ( 5170 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.3901 -49.3901 -49.3839 -49.3839 -23.7381 -23.7381 -23.7151 -23.7151 -16.1572 -16.1572 -16.0685 -16.0685 -15.9890 -15.9890 -15.8869 -15.8869 7.2470 7.2470 8.7684 8.7684 9.7486 9.7486 9.9137 9.9137 11.0431 11.0431 11.3267 11.3267 11.7807 11.7807 12.0037 12.0037 14.8970 14.8970 15.9321 15.9321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9575 0.9575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6658 0.6073 ( 5179 PWs) bands (ev): -86.6332 -86.6332 -86.6312 -86.6312 -49.3874 -49.3874 -49.3852 -49.3852 -23.7349 -23.7349 -23.7266 -23.7266 -16.1625 -16.1625 -16.0891 -16.0891 -15.9847 -15.9847 -15.9054 -15.9054 7.8321 7.8321 8.4409 8.4409 9.7468 9.7468 9.8830 9.8830 11.0461 11.0461 11.3099 11.3099 11.7191 11.7191 11.8248 11.8248 15.7887 15.7887 16.4580 16.4580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4679 0.4679 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4578 0.0000 ( 5152 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.4020 -49.4020 -49.3817 -49.3817 -23.7420 -23.7420 -23.6674 -23.6674 -16.1064 -16.1064 -16.0467 -16.0467 -15.9120 -15.9120 -15.8428 -15.8428 5.5392 5.5392 8.1656 8.1656 10.1163 10.1163 10.9974 10.9974 11.1922 11.1922 11.6139 11.6139 12.8862 12.8862 13.1852 13.1852 14.2791 14.2791 14.4942 14.4942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4578 0.2024 ( 5163 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.4006 -49.4006 -49.3823 -49.3823 -23.7407 -23.7407 -23.6735 -23.6735 -16.1141 -16.1141 -16.0375 -16.0375 -15.9334 -15.9334 -15.8464 -15.8464 5.7532 5.7532 8.3915 8.3915 10.1679 10.1679 10.5160 10.5160 11.1534 11.1534 11.5933 11.5933 12.4397 12.4397 13.0689 13.0689 14.2715 14.2715 14.7808 14.7808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4578 0.4049 ( 5170 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.3969 -49.3969 -49.3843 -49.3843 -23.7357 -23.7357 -23.6892 -23.6892 -16.1268 -16.1268 -16.0260 -16.0260 -15.9705 -15.9705 -15.8599 -15.8599 6.3349 6.3349 8.9480 8.9480 9.2388 9.2388 10.7683 10.7683 11.0123 11.0123 11.5481 11.5481 11.9201 11.9201 12.4249 12.4249 14.6584 14.6584 15.5378 15.5378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4578 0.6073 ( 5175 PWs) bands (ev): -86.6333 -86.6333 -86.6312 -86.6312 -49.3921 -49.3921 -49.3876 -49.3876 -23.7251 -23.7251 -23.7085 -23.7085 -16.1312 -16.1312 -16.0486 -16.0486 -15.9670 -15.9670 -15.8776 -15.8776 7.1541 7.1541 8.1204 8.1204 9.7200 9.7200 10.3342 10.3342 11.3274 11.3274 11.5163 11.5163 11.8319 11.8319 12.0185 12.0185 15.3057 15.3057 15.9886 15.9886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3428 0.3428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2498 0.0000 ( 5160 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.4095 -49.4095 -49.3813 -49.3813 -23.7431 -23.7431 -23.6377 -23.6377 -16.1294 -16.1294 -15.9958 -15.9958 -15.8396 -15.8396 -15.8179 -15.8179 4.6755 4.6755 8.0047 8.0047 10.3175 10.3175 11.0326 11.0326 11.4137 11.4137 11.7741 11.7741 13.3592 13.3592 13.5129 13.5129 14.5686 14.5686 14.8674 14.8674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9734 0.9734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2498 0.2024 ( 5157 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.4077 -49.4077 -49.3823 -49.3823 -23.7403 -23.7403 -23.6454 -23.6454 -16.1278 -16.1278 -15.9947 -15.9947 -15.8714 -15.8714 -15.8131 -15.8131 4.9147 4.9147 8.2386 8.2386 9.9904 9.9904 10.9479 10.9479 11.2604 11.2604 11.8404 11.8404 13.1506 13.1506 13.4226 13.4226 14.1453 14.1453 15.2332 15.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2178 0.2178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2498 0.4049 ( 5156 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.4029 -49.4029 -49.3854 -49.3854 -23.7312 -23.7312 -23.6657 -23.6657 -16.1218 -16.1218 -16.0027 -16.0027 -15.9115 -15.9115 -15.8251 -15.8251 5.5799 5.5799 8.7283 8.7283 9.0619 9.0619 11.0927 11.0927 11.2269 11.2269 11.7273 11.7273 12.5907 12.5907 12.7716 12.7716 14.7874 14.7874 15.5736 15.5737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2498 0.6073 ( 5142 PWs) bands (ev): -86.6333 -86.6333 -86.6312 -86.6312 -49.3966 -49.3966 -49.3903 -49.3903 -23.7146 -23.7146 -23.6912 -23.6912 -16.1043 -16.1043 -16.0445 -16.0445 -15.9056 -15.9056 -15.8496 -15.8496 6.5448 6.5448 7.6773 7.6773 9.7489 9.7489 10.5713 10.5713 11.4176 11.4176 11.7003 11.7003 12.2336 12.2336 12.4605 12.4605 15.4883 15.4884 15.8498 15.8499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.0418 0.0000 ( 5149 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.4129 -49.4129 -49.3809 -49.3809 -23.7450 -23.7450 -23.6239 -23.6239 -16.1524 -16.1524 -15.9683 -15.9683 -15.8233 -15.8233 -15.7843 -15.7843 4.2811 4.2811 8.0359 8.0359 10.3593 10.3593 10.8996 10.8996 11.4005 11.4005 12.3564 12.3564 12.9013 12.9013 14.1780 14.1780 14.8333 14.8333 15.3241 15.3242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0418 0.2024 ( 5156 PWs) bands (ev): -86.6364 -86.6364 -86.6281 -86.6281 -49.4109 -49.4109 -49.3821 -49.3821 -23.7415 -23.7415 -23.6325 -23.6325 -16.1465 -16.1465 -15.9690 -15.9690 -15.8502 -15.8502 -15.7878 -15.7878 4.5327 4.5327 8.2795 8.2795 9.9072 9.9072 10.8985 10.8985 11.3702 11.3702 12.3501 12.3501 12.7507 12.7507 14.1363 14.1363 14.4273 14.4273 15.4288 15.4288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0418 0.4049 ( 5153 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.4056 -49.4056 -49.3856 -49.3856 -23.7303 -23.7303 -23.6549 -23.6549 -16.1286 -16.1286 -15.9829 -15.9829 -15.8903 -15.8903 -15.8076 -15.8076 5.2394 5.2394 8.7332 8.7332 8.9983 8.9983 10.9992 10.9992 11.2538 11.2538 12.1079 12.1079 12.4961 12.4961 13.3799 13.3799 14.6370 14.6370 15.7505 15.7506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0418 0.6073 ( 5130 PWs) bands (ev): -86.6333 -86.6333 -86.6312 -86.6312 -49.3985 -49.3985 -49.3913 -49.3913 -23.7106 -23.7106 -23.6837 -23.6837 -16.0939 -16.0939 -16.0380 -16.0380 -15.8794 -15.8794 -15.8424 -15.8424 6.2792 6.2792 7.5061 7.5061 9.8084 9.8084 10.6054 10.6054 11.3675 11.3675 11.7077 11.7077 12.4345 12.4345 12.7235 12.7235 15.4731 15.4731 16.1491 16.1491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3325-0.0000 ( 5162 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.4040 -49.4040 -49.3797 -49.3797 -23.7505 -23.7505 -23.6589 -23.6589 -16.1281 -16.1281 -16.0521 -16.0521 -15.9079 -15.9079 -15.8175 -15.8175 5.2596 5.2596 8.6659 8.6659 9.7053 9.7053 11.1293 11.1293 11.3972 11.3972 11.7668 11.7668 12.7182 12.7182 13.3469 13.3469 13.7156 13.7156 14.7777 14.7777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9842 0.9842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3325 0.2024 ( 5157 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.4024 -49.4024 -49.3805 -49.3805 -23.7482 -23.7482 -23.6658 -23.6658 -16.1265 -16.1265 -16.0452 -16.0452 -15.9275 -15.9275 -15.8306 -15.8306 5.4865 5.4865 8.8710 8.8710 9.8182 9.8182 10.6627 10.6627 11.2280 11.2280 11.7210 11.7210 12.3561 12.3561 12.9438 12.9438 14.1846 14.1846 15.1284 15.1284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3325 0.4049 ( 5172 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.3981 -49.3981 -49.3830 -49.3830 -23.7408 -23.7408 -23.6838 -23.6838 -16.1221 -16.1221 -16.0232 -16.0232 -15.9756 -15.9756 -15.8628 -15.8628 6.1065 6.1065 9.0132 9.0132 9.6165 9.6165 10.5747 10.5747 11.2572 11.2572 11.5226 11.5226 11.8064 11.8064 12.1726 12.1726 15.0640 15.0640 15.7767 15.7767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7725 0.7725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3325 0.6073 ( 5169 PWs) bands (ev): -86.6333 -86.6333 -86.6312 -86.6312 -49.3926 -49.3926 -49.3872 -49.3872 -23.7268 -23.7268 -23.7064 -23.7064 -16.1097 -16.1097 -16.0369 -16.0369 -15.9800 -15.9800 -15.8996 -15.8996 6.9818 6.9818 7.9997 7.9997 10.2177 10.2177 10.7899 10.7899 11.0960 11.0960 11.3700 11.3700 11.6371 11.6371 11.7641 11.7641 15.8132 15.8132 16.3251 16.3253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9870 0.9870 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5405-0.0000 ( 5150 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.3966 -49.3966 -49.3799 -49.3799 -23.7511 -23.7511 -23.6872 -23.6872 -16.1435 -16.1435 -16.0924 -16.0924 -15.9607 -15.9607 -15.8292 -15.8292 6.2640 6.2640 8.3840 8.3840 9.6900 9.6900 10.8686 10.8686 11.0420 11.0420 11.9559 11.9559 12.5893 12.5893 13.1355 13.1355 13.3684 13.3684 14.5170 14.5170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.5405 0.2024 ( 5163 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.3954 -49.3954 -49.3804 -49.3804 -23.7501 -23.7501 -23.6926 -23.6926 -16.1470 -16.1470 -16.0804 -16.0804 -15.9779 -15.9779 -15.8442 -15.8442 6.4515 6.4515 8.5787 8.5787 9.8117 9.8117 10.2965 10.2965 11.2878 11.2878 11.7337 11.7337 12.2358 12.2358 12.4568 12.4568 14.3501 14.3501 14.8882 14.8882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5405 0.4049 ( 5176 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.3922 -49.3922 -49.3818 -49.3818 -23.7463 -23.7463 -23.7066 -23.7066 -16.1478 -16.1478 -16.0641 -16.0641 -16.0074 -16.0074 -15.8826 -15.8826 6.9205 6.9205 8.9832 8.9832 9.2795 9.2795 10.6375 10.6375 11.0900 11.0900 11.4573 11.4573 11.7234 11.7234 12.0078 12.0078 15.4542 15.4542 15.6950 15.6950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5405 0.6073 ( 5187 PWs) bands (ev): -86.6332 -86.6332 -86.6312 -86.6312 -49.3881 -49.3881 -49.3844 -49.3844 -23.7377 -23.7377 -23.7234 -23.7234 -16.1327 -16.1327 -16.0969 -16.0969 -15.9817 -15.9817 -15.9321 -15.9321 7.5182 7.5182 8.2157 8.2157 10.0904 10.0904 10.6248 10.6248 10.9508 10.9508 11.1057 11.1057 11.7511 11.7511 11.8026 11.8026 16.1585 16.1585 16.4549 16.4550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.8176 0.8176 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.7485-0.0000 ( 5147 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.3901 -49.3901 -49.3835 -49.3835 -23.7390 -23.7390 -23.7114 -23.7114 -16.1472 -16.1472 -16.1180 -16.1180 -15.9500 -15.9500 -15.8605 -15.8605 7.4979 7.4979 7.5948 7.5948 9.4928 9.4928 10.6627 10.6627 10.9658 10.9658 11.8918 11.8918 12.4660 12.4660 13.2507 13.2507 13.5014 13.5014 14.0592 14.0592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.7485 0.2024 ( 5159 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.3894 -49.3894 -49.3834 -49.3834 -23.7399 -23.7399 -23.7150 -23.7150 -16.1584 -16.1584 -16.1052 -16.1052 -15.9650 -15.9650 -15.8700 -15.8700 7.5520 7.5520 7.8802 7.8802 9.5386 9.5386 10.3393 10.3393 11.1626 11.1626 11.5396 11.5396 12.2353 12.2353 12.5208 12.5208 14.0561 14.0561 14.9158 14.9158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.7485 0.4049 ( 5165 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.3876 -49.3876 -49.3834 -49.3834 -23.7410 -23.7410 -23.7239 -23.7239 -16.1697 -16.1697 -16.0969 -16.0969 -15.9881 -15.9881 -15.8948 -15.8948 7.7225 7.7225 8.6197 8.6197 9.0097 9.0097 10.7216 10.7216 11.0276 11.0276 11.2114 11.2114 11.6632 11.6632 11.9461 11.9461 15.1156 15.1156 15.9975 15.9975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500 0.7485 0.6073 ( 5189 PWs) bands (ev): -86.6332 -86.6332 -86.6312 -86.6312 -49.3855 -49.3855 -49.3841 -49.3841 -23.7396 -23.7396 -23.7334 -23.7334 -16.1710 -16.1710 -16.1114 -16.1114 -15.9857 -15.9857 -15.9219 -15.9219 7.9997 7.9997 8.4214 8.4214 9.5293 9.5293 10.3128 10.3128 10.8802 10.8802 11.1087 11.1087 11.7692 11.7692 11.9344 11.9344 16.2046 16.2047 16.4857 16.4857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9812 0.9812 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.9565-0.0000 ( 5146 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.3907 -49.3907 -49.3858 -49.3858 -23.7270 -23.7270 -23.7114 -23.7114 -16.1278 -16.1278 -16.0805 -16.0805 -15.9317 -15.9317 -15.8889 -15.8889 6.7912 6.7912 8.3695 8.3695 9.0208 9.0208 10.6611 10.6611 11.5980 11.5980 11.7075 11.7075 12.5464 12.5464 12.6617 12.6617 13.7077 13.7077 14.8828 14.8828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.9565 0.2024 ( 5157 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.3901 -49.3901 -49.3857 -49.3857 -23.7285 -23.7285 -23.7145 -23.7145 -16.1394 -16.1394 -16.0744 -16.0744 -15.9501 -15.9501 -15.8874 -15.8874 6.9705 6.9705 8.5568 8.5568 9.1416 9.1416 10.3925 10.3925 11.4000 11.4000 11.4971 11.4971 12.0581 12.0581 12.8188 12.8188 13.7052 13.7052 15.4842 15.4842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.9565 0.4049 ( 5168 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.3885 -49.3885 -49.3854 -49.3854 -23.7315 -23.7315 -23.7218 -23.7218 -16.1603 -16.1603 -16.0715 -16.0715 -15.9799 -15.9799 -15.8898 -15.8898 7.4362 7.4362 8.8315 8.8315 9.3301 9.3301 9.9249 9.9249 11.1417 11.1417 11.3223 11.3223 11.7827 11.7827 12.1111 12.1111 14.5176 14.5176 16.1692 16.1692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9510 0.9510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.9565 0.6073 ( 5177 PWs) bands (ev): -86.6332 -86.6332 -86.6312 -86.6312 -49.3868 -49.3868 -49.3857 -49.3857 -23.7326 -23.7326 -23.7291 -23.7291 -16.1750 -16.1750 -16.0792 -16.0792 -15.9934 -15.9934 -15.8934 -15.8934 8.0320 8.0320 8.6124 8.6124 9.4011 9.4011 9.5861 9.5861 11.1664 11.1664 11.4748 11.4748 11.6898 11.6898 11.8231 11.8231 15.5501 15.5501 16.3502 16.3503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4988 0.4988 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4995 0.0000 ( 5154 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.3994 -49.3994 -49.3843 -49.3843 -23.7310 -23.7310 -23.6785 -23.6785 -16.0817 -16.0817 -16.0379 -16.0379 -15.9175 -15.9175 -15.8731 -15.8731 5.9372 5.9372 7.6345 7.6345 10.2164 10.2164 10.9456 10.9456 11.1262 11.1262 11.8138 11.8138 12.6738 12.6738 13.1360 13.1360 14.2783 14.2783 14.8830 14.8830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6629 0.6629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4995 0.2024 ( 5164 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.3983 -49.3983 -49.3846 -49.3846 -23.7308 -23.7308 -23.6835 -23.6835 -16.0983 -16.0983 -16.0338 -16.0338 -15.9339 -15.9339 -15.8668 -15.8668 6.1300 6.1300 7.8719 7.8719 10.3117 10.3117 10.3750 10.3750 11.1461 11.1461 11.7580 11.7580 12.3685 12.3685 13.2004 13.2004 14.1653 14.1653 14.7670 14.7670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4995 0.4049 ( 5162 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.3953 -49.3953 -49.3858 -49.3858 -23.7290 -23.7290 -23.6963 -23.6963 -16.1283 -16.1283 -16.0401 -16.0401 -15.9539 -15.9539 -15.8606 -15.8606 6.6512 6.6512 8.4726 8.4726 9.3273 9.3273 10.3808 10.3808 11.1758 11.1758 11.7922 11.7922 11.9936 11.9936 12.7090 12.7090 14.1745 14.1745 15.3948 15.3948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9062 0.9062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4995 0.6073 ( 5163 PWs) bands (ev): -86.6332 -86.6332 -86.6312 -86.6312 -49.3915 -49.3915 -49.3882 -49.3882 -23.7229 -23.7229 -23.7112 -23.7112 -16.1493 -16.1493 -16.0580 -16.0580 -15.9564 -15.9564 -15.8589 -15.8589 7.3851 7.3851 8.2615 8.2615 9.2914 9.2914 9.9013 9.9013 11.4608 11.4608 11.6916 11.6916 12.0403 12.0403 12.3018 12.3018 14.7544 14.7544 15.4499 15.4500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.2915 0.0000 ( 5145 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.4070 -49.4070 -49.3838 -49.3838 -23.7322 -23.7322 -23.6487 -23.6487 -16.0899 -16.0899 -15.9940 -15.9940 -15.8721 -15.8721 -15.8301 -15.8301 5.0913 5.0913 7.3638 7.3638 10.5265 10.5265 10.9593 10.9593 11.3212 11.3212 11.9058 11.9058 12.9766 12.9766 13.6160 13.6160 14.7906 14.7906 15.0886 15.0886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2915 0.2024 ( 5150 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.4055 -49.4055 -49.3846 -49.3846 -23.7306 -23.7306 -23.6554 -23.6554 -16.0988 -16.0988 -15.9981 -15.9981 -15.8903 -15.8903 -15.8220 -15.8220 5.3078 5.3078 7.5846 7.5846 10.1197 10.1197 11.0047 11.0047 11.0883 11.0883 12.0081 12.0081 13.2477 13.2477 13.5579 13.5579 14.1838 14.1838 14.8343 14.8343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2915 0.4049 ( 5155 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.4014 -49.4014 -49.3869 -49.3869 -23.7247 -23.7247 -23.6727 -23.6727 -16.1150 -16.1150 -16.0264 -16.0264 -15.8988 -15.8988 -15.8204 -15.8204 5.8990 5.8990 8.0690 8.0690 9.2046 9.2046 10.8624 10.8624 11.3415 11.3415 12.0322 12.0322 12.7675 12.7675 13.2688 13.2688 14.2525 14.2525 15.2215 15.2215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2915 0.6073 ( 5163 PWs) bands (ev): -86.6333 -86.6333 -86.6312 -86.6312 -49.3960 -49.3960 -49.3908 -49.3908 -23.7125 -23.7125 -23.6940 -23.6940 -16.1204 -16.1204 -16.0668 -16.0668 -15.8849 -15.8849 -15.8293 -15.8293 6.7308 6.7308 7.6594 7.6594 9.4210 9.4210 10.2530 10.2530 11.6359 11.6359 12.0139 12.0139 12.5545 12.5545 12.8499 12.8499 14.7281 14.7281 15.3562 15.3563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0835 0.0000 ( 5145 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.4108 -49.4108 -49.3830 -49.3830 -23.7357 -23.7357 -23.6334 -23.6334 -16.1192 -16.1192 -15.9648 -15.9648 -15.8531 -15.8531 -15.7948 -15.7948 4.6158 4.6158 7.5015 7.5015 10.3567 10.3567 10.9739 10.9739 11.3989 11.3989 12.3364 12.3364 12.8614 12.8614 14.0555 14.0555 15.0661 15.0661 15.1836 15.1836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0835 0.2024 ( 5146 PWs) bands (ev): -86.6364 -86.6364 -86.6281 -86.6281 -49.4090 -49.4090 -49.3840 -49.3840 -23.7332 -23.7332 -23.6410 -23.6410 -16.1211 -16.1211 -15.9704 -15.9704 -15.8723 -15.8723 -15.7920 -15.7920 4.8491 4.8491 7.7203 7.7203 9.9366 9.9366 11.0287 11.0287 11.1567 11.1567 12.6470 12.6470 12.8269 12.8269 14.1708 14.1708 14.6299 14.6299 15.0216 15.0216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0835 0.4049 ( 5145 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.4043 -49.4043 -49.3869 -49.3869 -23.7247 -23.7247 -23.6610 -23.6610 -16.1217 -16.1217 -16.0059 -16.0059 -15.8815 -15.8815 -15.7998 -15.7998 5.4947 5.4947 8.1385 8.1385 9.0975 9.0975 10.9455 10.9455 11.2705 11.2705 12.5485 12.5485 12.7102 12.7102 13.6306 13.6306 14.7963 14.7963 15.0630 15.0630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0835 0.6073 ( 5149 PWs) bands (ev): -86.6333 -86.6333 -86.6312 -86.6312 -49.3980 -49.3980 -49.3918 -49.3918 -23.7088 -23.7088 -23.6861 -23.6861 -16.1061 -16.1061 -16.0638 -16.0638 -15.8569 -15.8569 -15.8241 -15.8241 6.4192 6.4192 7.4646 7.4646 9.5161 9.5161 10.3740 10.3740 11.6351 11.6351 12.1136 12.1136 12.6814 12.6814 12.9676 12.9676 15.4984 15.4984 15.5468 15.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1245-0.0000 ( 5160 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.4095 -49.4095 -49.3813 -49.3813 -23.7431 -23.7431 -23.6377 -23.6377 -16.1294 -16.1294 -15.9958 -15.9958 -15.8396 -15.8396 -15.8179 -15.8179 4.6755 4.6755 8.0047 8.0047 10.3175 10.3175 11.0326 11.0326 11.4137 11.4137 11.7741 11.7741 13.3592 13.3592 13.5129 13.5129 14.5686 14.5686 14.8674 14.8674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9734 0.9734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1245 0.2024 ( 5157 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.4077 -49.4077 -49.3823 -49.3823 -23.7403 -23.7403 -23.6454 -23.6454 -16.1278 -16.1278 -15.9947 -15.9947 -15.8714 -15.8714 -15.8131 -15.8131 4.9147 4.9147 8.2386 8.2386 9.9904 9.9904 10.9479 10.9479 11.2604 11.2604 11.8404 11.8404 13.1506 13.1506 13.4226 13.4226 14.1453 14.1453 15.2332 15.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2178 0.2178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1245 0.4049 ( 5156 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.4029 -49.4029 -49.3854 -49.3854 -23.7312 -23.7312 -23.6657 -23.6657 -16.1218 -16.1218 -16.0027 -16.0027 -15.9115 -15.9115 -15.8251 -15.8251 5.5799 5.5799 8.7283 8.7283 9.0619 9.0619 11.0927 11.0927 11.2269 11.2269 11.7273 11.7273 12.5907 12.5907 12.7716 12.7716 14.7874 14.7874 15.5736 15.5737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1245 0.6073 ( 5142 PWs) bands (ev): -86.6333 -86.6333 -86.6312 -86.6312 -49.3966 -49.3966 -49.3903 -49.3903 -23.7146 -23.7146 -23.6912 -23.6912 -16.1043 -16.1043 -16.0445 -16.0445 -15.9056 -15.9056 -15.8496 -15.8496 6.5448 6.5448 7.6773 7.6773 9.7489 9.7489 10.5713 10.5713 11.4176 11.4176 11.7003 11.7003 12.2336 12.2336 12.4605 12.4605 15.4883 15.4884 15.8498 15.8500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750 0.4988-0.0000 ( 5156 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.3954 -49.3954 -49.3811 -49.3811 -23.7463 -23.7463 -23.6920 -23.6920 -16.1395 -16.1395 -16.0880 -16.0880 -15.9572 -15.9572 -15.8421 -15.8421 6.3942 6.3942 8.3349 8.3349 9.6655 9.6655 10.8831 10.8831 11.0000 11.0000 11.8247 11.8247 12.4099 12.4099 12.9175 12.9175 13.9893 13.9893 14.4977 14.4977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4686 0.4686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4988 0.2024 ( 5165 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.3943 -49.3943 -49.3815 -49.3815 -23.7459 -23.7459 -23.6970 -23.6970 -16.1462 -16.1462 -16.0754 -16.0754 -15.9749 -15.9749 -15.8536 -15.8536 6.5780 6.5780 8.5172 8.5172 9.9016 9.9016 10.2293 10.2293 11.1922 11.1922 11.6259 11.6259 12.1381 12.1381 12.4685 12.4685 14.5672 14.5672 14.8604 14.8604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4988 0.4049 ( 5171 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.3914 -49.3914 -49.3825 -49.3825 -23.7434 -23.7434 -23.7096 -23.7096 -16.1521 -16.1521 -16.0652 -16.0652 -16.0005 -16.0005 -15.8840 -15.8840 7.0404 7.0404 8.8284 8.8284 9.5498 9.5498 10.4685 10.4685 10.9251 10.9251 11.3728 11.3728 11.7551 11.7551 11.9853 11.9853 15.2863 15.2863 15.7574 15.7574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750 0.4988 0.6073 ( 5176 PWs) bands (ev): -86.6332 -86.6332 -86.6312 -86.6312 -49.3879 -49.3879 -49.3847 -49.3847 -23.7367 -23.7367 -23.7246 -23.7246 -16.1438 -16.1438 -16.0979 -16.0979 -15.9785 -15.9785 -15.9225 -15.9225 7.6306 7.6306 8.2935 8.2935 9.9862 9.9862 10.3682 10.3682 10.9332 10.9332 11.1454 11.1454 11.7393 11.7393 11.8177 11.8177 16.0574 16.0574 16.4681 16.4682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5975 0.5975 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.7068-0.0000 ( 5155 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.3901 -49.3901 -49.3835 -49.3835 -23.7390 -23.7390 -23.7115 -23.7115 -16.1483 -16.1483 -16.1167 -16.1167 -15.9503 -15.9503 -15.8604 -15.8604 7.4967 7.4967 7.5909 7.5909 9.5018 9.5018 10.6833 10.6833 11.0772 11.0772 11.8036 11.8036 12.3415 12.3415 12.7623 12.7623 14.0500 14.0500 14.3617 14.3617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8067 0.8067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.7068 0.2024 ( 5170 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.3894 -49.3894 -49.3834 -49.3834 -23.7399 -23.7399 -23.7151 -23.7151 -16.1594 -16.1594 -16.1035 -16.1035 -15.9662 -15.9662 -15.8696 -15.8696 7.5559 7.5559 7.8586 7.8586 9.6352 9.6352 10.2857 10.2857 11.1916 11.1916 11.5401 11.5401 12.1785 12.1785 12.3300 12.3300 14.3273 14.3273 15.0332 15.0332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.7068 0.4049 ( 5170 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.3876 -49.3876 -49.3834 -49.3834 -23.7410 -23.7410 -23.7239 -23.7239 -16.1694 -16.1694 -16.0975 -16.0975 -15.9877 -15.9877 -15.8950 -15.8950 7.7370 7.7370 8.4365 8.4365 9.3263 9.3263 10.5203 10.5203 10.9092 10.9092 11.4046 11.4046 11.6235 11.6235 11.9050 11.9050 15.2267 15.2267 16.0189 16.0189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.7068 0.6073 ( 5179 PWs) bands (ev): -86.6332 -86.6332 -86.6312 -86.6312 -49.3855 -49.3855 -49.3840 -49.3840 -23.7396 -23.7396 -23.7334 -23.7334 -16.1663 -16.1663 -16.1196 -16.1196 -15.9777 -15.9777 -15.9262 -15.9262 8.0124 8.0124 8.3718 8.3718 9.6659 9.6659 10.2499 10.2499 10.8641 10.8641 11.0672 11.0672 11.7778 11.7778 11.9092 11.9092 16.2477 16.2477 16.4952 16.4952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9652 0.9652 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.9148-0.0000 ( 5146 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.3907 -49.3907 -49.3858 -49.3858 -23.7270 -23.7270 -23.7114 -23.7114 -16.1278 -16.1278 -16.0805 -16.0805 -15.9317 -15.9317 -15.8889 -15.8889 6.7912 6.7912 8.3695 8.3695 9.0208 9.0208 10.6611 10.6611 11.5980 11.5980 11.7075 11.7075 12.5464 12.5464 12.6617 12.6617 13.7077 13.7077 14.8828 14.8828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.9148 0.2024 ( 5157 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.3901 -49.3901 -49.3857 -49.3857 -23.7285 -23.7285 -23.7145 -23.7145 -16.1394 -16.1394 -16.0744 -16.0744 -15.9501 -15.9501 -15.8874 -15.8874 6.9705 6.9705 8.5568 8.5568 9.1416 9.1416 10.3925 10.3925 11.4000 11.4000 11.4971 11.4971 12.0581 12.0581 12.8188 12.8188 13.7052 13.7052 15.4842 15.4842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.9148 0.4049 ( 5168 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.3885 -49.3885 -49.3854 -49.3854 -23.7315 -23.7315 -23.7218 -23.7218 -16.1603 -16.1603 -16.0715 -16.0715 -15.9799 -15.9799 -15.8898 -15.8898 7.4362 7.4362 8.8315 8.8315 9.3301 9.3301 9.9249 9.9249 11.1417 11.1417 11.3223 11.3223 11.7827 11.7827 12.1111 12.1111 14.5176 14.5176 16.1692 16.1692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9510 0.9510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.9148 0.6073 ( 5177 PWs) bands (ev): -86.6332 -86.6332 -86.6312 -86.6312 -49.3868 -49.3868 -49.3857 -49.3857 -23.7326 -23.7326 -23.7291 -23.7291 -16.1750 -16.1750 -16.0792 -16.0792 -15.9934 -15.9934 -15.8934 -15.8934 8.0320 8.0320 8.6124 8.6124 9.4011 9.4011 9.5861 9.5861 11.1664 11.1664 11.4748 11.4748 11.6898 11.6898 11.8231 11.8231 15.5501 15.5501 16.3502 16.3503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4988 0.4988 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.1228-0.0000 ( 5157 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.3981 -49.3981 -49.3856 -49.3856 -23.7247 -23.7247 -23.6848 -23.6848 -16.0713 -16.0713 -16.0310 -16.0310 -15.9213 -15.9213 -15.8876 -15.8876 6.1985 6.1985 7.3249 7.3249 10.1688 10.1688 10.8925 10.8925 11.2690 11.2690 12.1160 12.1160 12.2382 12.2382 13.2562 13.2562 14.1595 14.1595 15.1451 15.1451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.1228 0.2024 ( 5160 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.3971 -49.3971 -49.3858 -49.3858 -23.7252 -23.7252 -23.6893 -23.6893 -16.0897 -16.0897 -16.0352 -16.0352 -15.9301 -15.9301 -15.8783 -15.8783 6.3711 6.3711 7.5763 7.5763 10.2752 10.2752 10.3620 10.3620 11.1964 11.1964 11.9726 11.9726 12.1813 12.1813 13.4317 13.4317 13.7746 13.7746 15.3258 15.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.1228 0.4049 ( 5161 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.3945 -49.3945 -49.3867 -49.3867 -23.7251 -23.7251 -23.7003 -23.7003 -16.1280 -16.1280 -16.0473 -16.0473 -15.9454 -15.9454 -15.8621 -15.8621 6.8425 6.8425 8.2051 8.2051 9.4166 9.4166 10.1936 10.1936 11.2188 11.2188 11.9518 11.9518 12.0191 12.0191 12.8911 12.8911 13.8714 13.8714 15.3833 15.3833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3750 1.1228 0.6073 ( 5172 PWs) bands (ev): -86.6333 -86.6333 -86.6312 -86.6312 -49.3912 -49.3912 -49.3885 -49.3885 -23.7216 -23.7216 -23.7127 -23.7127 -16.1561 -16.1561 -16.0615 -16.0615 -15.9524 -15.9524 -15.8519 -15.8519 7.5164 7.5164 8.3159 8.3159 9.1233 9.1233 9.7072 9.7072 11.5029 11.5029 11.7517 11.7517 12.1647 12.1647 12.4472 12.4472 14.4953 14.4953 15.2065 15.2065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3333 0.0000 ( 5124 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.4049 -49.4049 -49.3859 -49.3859 -23.7223 -23.7223 -23.6587 -23.6587 -16.0459 -16.0459 -15.9979 -15.9979 -15.9104 -15.9104 -15.8343 -15.8343 5.6075 5.6075 6.6965 6.6965 10.7478 10.7478 10.8383 10.8383 11.2542 11.2542 12.1521 12.1521 12.5727 12.5727 13.7645 13.7645 14.7114 14.7114 15.0889 15.0889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3333 0.2024 ( 5156 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.4036 -49.4036 -49.3865 -49.3865 -23.7217 -23.7217 -23.6644 -23.6644 -16.0650 -16.0650 -16.0156 -16.0156 -15.9001 -15.9001 -15.8301 -15.8301 5.7858 5.7858 6.9344 6.9344 10.3253 10.3253 10.8780 10.8780 10.9584 10.9584 12.3318 12.3318 12.9786 12.9786 13.7926 13.7926 14.3238 14.3238 14.7980 14.7981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3333 0.4049 ( 5174 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.4001 -49.4001 -49.3882 -49.3882 -23.7187 -23.7187 -23.6791 -23.6791 -16.1034 -16.1034 -16.0514 -16.0514 -15.8838 -15.8838 -15.8217 -15.8217 6.2634 6.2634 7.5028 7.5028 9.3574 9.3574 10.6606 10.6606 11.2976 11.2976 12.5318 12.5318 12.8801 12.8801 13.5955 13.5955 13.9050 13.9050 14.9987 14.9987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3333 0.6073 ( 5165 PWs) bands (ev): -86.6333 -86.6333 -86.6312 -86.6312 -49.3955 -49.3955 -49.3913 -49.3913 -23.7106 -23.7106 -23.6964 -23.6964 -16.1300 -16.1300 -16.0807 -16.0807 -15.8716 -15.8716 -15.8171 -15.8171 6.9199 6.9199 7.5785 7.5785 9.2665 9.2665 10.0330 10.0330 11.7216 11.7216 12.2123 12.2123 13.0585 13.0585 13.3427 13.3427 13.9456 13.9456 14.6540 14.6540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3750-0.1253 0.0000 ( 5147 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.4083 -49.4083 -49.3855 -49.3855 -23.7243 -23.7243 -23.6450 -23.6450 -16.0733 -16.0733 -15.9608 -15.9608 -15.9000 -15.9000 -15.8015 -15.8015 5.1304 5.1304 6.7787 6.7787 10.5469 10.5469 10.8909 10.8909 11.3941 11.3941 12.2655 12.2655 12.8316 12.8316 13.9707 13.9707 14.8799 14.8800 15.0714 15.0714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1253 0.2024 ( 5151 PWs) bands (ev): -86.6364 -86.6364 -86.6281 -86.6281 -49.4068 -49.4068 -49.3862 -49.3862 -23.7229 -23.7229 -23.6515 -23.6515 -16.0852 -16.0852 -15.9856 -15.9856 -15.8885 -15.8885 -15.7988 -15.7988 5.3324 5.3324 6.9931 6.9931 10.1665 10.1665 10.8964 10.8964 11.0247 11.0247 12.8978 12.8978 13.0405 13.0405 14.0129 14.0129 14.6599 14.6599 14.8138 14.8138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1253 0.4049 ( 5147 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.4027 -49.4027 -49.3885 -49.3885 -23.7178 -23.7178 -23.6684 -23.6684 -16.1073 -16.1073 -16.0386 -16.0386 -15.8638 -15.8638 -15.7988 -15.7988 5.8744 5.8744 7.4679 7.4679 9.2877 9.2877 10.7094 10.7094 11.3662 11.3662 12.9953 12.9953 13.1046 13.1046 13.8897 13.8897 14.4586 14.4586 14.6751 14.6751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1253 0.6073 ( 5158 PWs) bands (ev): -86.6333 -86.6333 -86.6312 -86.6312 -49.3975 -49.3975 -49.3924 -49.3924 -23.7066 -23.7066 -23.6890 -23.6890 -16.1136 -16.1136 -16.0889 -16.0889 -15.8348 -15.8348 -15.8109 -15.8109 6.6123 6.6123 7.3533 7.3533 9.3405 9.3405 10.1485 10.1485 11.8796 11.8796 12.5037 12.5037 13.0533 13.0533 13.2843 13.2843 14.8310 14.8311 15.1434 15.1436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0828-0.0000 ( 5145 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.4070 -49.4070 -49.3838 -49.3838 -23.7322 -23.7322 -23.6487 -23.6487 -16.0899 -16.0899 -15.9940 -15.9940 -15.8721 -15.8721 -15.8301 -15.8301 5.0913 5.0913 7.3638 7.3638 10.5265 10.5265 10.9593 10.9593 11.3212 11.3212 11.9058 11.9058 12.9766 12.9766 13.6160 13.6160 14.7906 14.7906 15.0885 15.0886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0828 0.2024 ( 5150 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.4055 -49.4055 -49.3846 -49.3846 -23.7306 -23.7306 -23.6554 -23.6554 -16.0988 -16.0988 -15.9981 -15.9981 -15.8903 -15.8903 -15.8220 -15.8220 5.3078 5.3078 7.5846 7.5846 10.1197 10.1197 11.0047 11.0047 11.0883 11.0883 12.0081 12.0081 13.2477 13.2477 13.5579 13.5579 14.1838 14.1838 14.8343 14.8343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0828 0.4049 ( 5155 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.4014 -49.4014 -49.3869 -49.3869 -23.7247 -23.7247 -23.6727 -23.6727 -16.1150 -16.1150 -16.0264 -16.0264 -15.8988 -15.8988 -15.8204 -15.8204 5.8990 5.8990 8.0690 8.0690 9.2046 9.2046 10.8624 10.8624 11.3415 11.3415 12.0322 12.0322 12.7675 12.7675 13.2688 13.2688 14.2525 14.2525 15.2215 15.2215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0828 0.6073 ( 5163 PWs) bands (ev): -86.6333 -86.6333 -86.6312 -86.6312 -49.3960 -49.3960 -49.3908 -49.3908 -23.7125 -23.7125 -23.6940 -23.6940 -16.1204 -16.1204 -16.0668 -16.0668 -15.8849 -15.8849 -15.8293 -15.8293 6.7308 6.7308 7.6594 7.6594 9.4210 9.4210 10.2530 10.2530 11.6359 11.6359 12.0139 12.0139 12.5545 12.5545 12.8499 12.8499 14.7281 14.7281 15.3562 15.3563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2908-0.0000 ( 5152 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.4020 -49.4020 -49.3817 -49.3817 -23.7420 -23.7420 -23.6674 -23.6674 -16.1064 -16.1064 -16.0467 -16.0467 -15.9120 -15.9120 -15.8428 -15.8428 5.5392 5.5392 8.1656 8.1656 10.1163 10.1163 10.9974 10.9974 11.1922 11.1922 11.6139 11.6139 12.8862 12.8862 13.1852 13.1852 14.2791 14.2791 14.4942 14.4942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2908 0.2024 ( 5163 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.4006 -49.4006 -49.3823 -49.3823 -23.7407 -23.7407 -23.6735 -23.6735 -16.1141 -16.1141 -16.0375 -16.0375 -15.9334 -15.9334 -15.8464 -15.8464 5.7532 5.7532 8.3915 8.3915 10.1679 10.1679 10.5160 10.5160 11.1534 11.1534 11.5933 11.5933 12.4397 12.4397 13.0689 13.0689 14.2715 14.2715 14.7808 14.7808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2908 0.4049 ( 5170 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.3969 -49.3969 -49.3843 -49.3843 -23.7357 -23.7357 -23.6892 -23.6892 -16.1268 -16.1268 -16.0260 -16.0260 -15.9705 -15.9705 -15.8599 -15.8599 6.3349 6.3349 8.9480 8.9480 9.2388 9.2388 10.7683 10.7683 11.0123 11.0123 11.5481 11.5481 11.9201 11.9201 12.4249 12.4249 14.6584 14.6584 15.5378 15.5378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2908 0.6073 ( 5175 PWs) bands (ev): -86.6333 -86.6333 -86.6312 -86.6312 -49.3921 -49.3921 -49.3876 -49.3876 -23.7251 -23.7251 -23.7085 -23.7085 -16.1312 -16.1312 -16.0486 -16.0486 -15.9670 -15.9670 -15.8776 -15.8776 7.1541 7.1541 8.1204 8.1204 9.7200 9.7200 10.3342 10.3342 11.3274 11.3274 11.5163 11.5163 11.8319 11.8319 12.0185 12.0185 15.3057 15.3057 15.9886 15.9887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3428 0.3428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6650 0.0000 ( 5140 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.3901 -49.3901 -49.3835 -49.3835 -23.7390 -23.7390 -23.7114 -23.7114 -16.1493 -16.1493 -16.1154 -16.1154 -15.9507 -15.9507 -15.8602 -15.8602 7.4955 7.4955 7.5870 7.5870 9.5108 9.5108 10.7044 10.7044 11.2601 11.2601 11.6335 11.6335 12.2332 12.2332 12.5351 12.5351 14.3764 14.3764 14.7383 14.7383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6650 0.2024 ( 5172 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.3894 -49.3894 -49.3834 -49.3834 -23.7399 -23.7399 -23.7151 -23.7151 -16.1603 -16.1603 -16.1019 -16.1019 -15.9673 -15.9673 -15.8691 -15.8691 7.5602 7.5602 7.8371 7.8371 9.7635 9.7635 10.1924 10.1924 11.2568 11.2568 11.5200 11.5200 12.0963 12.0963 12.1880 12.1880 14.6097 14.6097 15.1475 15.1475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6650 0.4049 ( 5166 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.3876 -49.3876 -49.3834 -49.3834 -23.7410 -23.7410 -23.7239 -23.7239 -16.1691 -16.1691 -16.0982 -16.0982 -15.9872 -15.9872 -15.8951 -15.8951 7.7540 7.7540 8.3239 8.3239 9.7020 9.7020 10.1422 10.1422 10.9833 10.9833 11.3537 11.3537 11.7552 11.7552 11.7903 11.7903 15.3484 15.3484 16.0326 16.0326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9932 0.9932 0.9173 0.9173 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6650 0.6073 ( 5164 PWs) bands (ev): -86.6332 -86.6332 -86.6312 -86.6312 -49.3855 -49.3855 -49.3840 -49.3840 -23.7395 -23.7395 -23.7334 -23.7334 -16.1597 -16.1597 -16.1296 -16.1296 -15.9687 -15.9687 -15.9318 -15.9318 8.0279 8.0279 8.3233 8.3233 9.8838 9.8838 10.0888 10.0888 10.8882 10.8882 10.9984 10.9984 11.7893 11.7893 11.8816 11.8816 16.2897 16.2897 16.5043 16.5044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9227 0.9227 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4570 0.0000 ( 5164 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.3932 -49.3932 -49.3833 -49.3833 -23.7377 -23.7377 -23.7007 -23.7007 -16.1331 -16.1331 -16.0829 -16.0829 -15.9474 -15.9474 -15.8646 -15.8646 6.6084 6.6084 8.3148 8.3148 9.3816 9.3816 10.7676 10.7676 11.2680 11.2680 11.7306 11.7306 12.4900 12.4900 12.6300 12.6300 14.1730 14.1730 14.7080 14.7080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4570 0.2024 ( 5154 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.3923 -49.3923 -49.3834 -49.3834 -23.7381 -23.7381 -23.7048 -23.7048 -16.1431 -16.1431 -16.0728 -16.0728 -15.9646 -15.9646 -15.8702 -15.8702 6.7883 6.7883 8.4907 8.4907 9.5701 9.5701 10.3384 10.3384 11.2346 11.2346 11.5372 11.5372 12.1093 12.1093 12.5175 12.5175 14.3013 14.3013 15.1475 15.1475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4570 0.4049 ( 5170 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.3901 -49.3901 -49.3839 -49.3839 -23.7381 -23.7381 -23.7151 -23.7151 -16.1572 -16.1572 -16.0685 -16.0685 -15.9890 -15.9890 -15.8869 -15.8869 7.2470 7.2470 8.7684 8.7684 9.7486 9.7486 9.9137 9.9137 11.0431 11.0431 11.3267 11.3267 11.7807 11.7807 12.0037 12.0037 14.8970 14.8970 15.9321 15.9321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9575 0.9575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4570 0.6073 ( 5179 PWs) bands (ev): -86.6332 -86.6332 -86.6312 -86.6312 -49.3874 -49.3874 -49.3852 -49.3852 -23.7349 -23.7349 -23.7266 -23.7266 -16.1625 -16.1625 -16.0891 -16.0891 -15.9847 -15.9847 -15.9054 -15.9054 7.8321 7.8321 8.4409 8.4409 9.7468 9.7468 9.8830 9.8830 11.0461 11.0461 11.3099 11.3099 11.7191 11.7191 11.8248 11.8248 15.7887 15.7887 16.4580 16.4580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4679 0.4679 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2490 0.0000 ( 5154 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.3994 -49.3994 -49.3843 -49.3843 -23.7310 -23.7310 -23.6785 -23.6785 -16.0817 -16.0817 -16.0379 -16.0379 -15.9175 -15.9175 -15.8731 -15.8731 5.9372 5.9372 7.6345 7.6345 10.2164 10.2164 10.9456 10.9456 11.1262 11.1262 11.8138 11.8138 12.6738 12.6738 13.1360 13.1360 14.2783 14.2783 14.8830 14.8830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6629 0.6629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2490 0.2024 ( 5164 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.3983 -49.3983 -49.3846 -49.3846 -23.7308 -23.7308 -23.6835 -23.6835 -16.0983 -16.0983 -16.0338 -16.0338 -15.9339 -15.9339 -15.8668 -15.8668 6.1300 6.1300 7.8719 7.8719 10.3117 10.3117 10.3750 10.3750 11.1461 11.1461 11.7580 11.7580 12.3685 12.3685 13.2004 13.2004 14.1653 14.1653 14.7670 14.7670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2490 0.4049 ( 5162 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.3953 -49.3953 -49.3858 -49.3858 -23.7290 -23.7290 -23.6963 -23.6963 -16.1283 -16.1283 -16.0401 -16.0401 -15.9539 -15.9539 -15.8606 -15.8606 6.6512 6.6512 8.4726 8.4726 9.3273 9.3273 10.3808 10.3808 11.1758 11.1758 11.7922 11.7922 11.9936 11.9936 12.7090 12.7090 14.1745 14.1745 15.3948 15.3948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9062 0.9062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2490 0.6073 ( 5163 PWs) bands (ev): -86.6332 -86.6332 -86.6312 -86.6312 -49.3915 -49.3915 -49.3882 -49.3882 -23.7229 -23.7229 -23.7112 -23.7112 -16.1493 -16.1493 -16.0580 -16.0580 -15.9564 -15.9564 -15.8589 -15.8589 7.3851 7.3851 8.2615 8.2615 9.2914 9.2914 9.9013 9.9013 11.4608 11.4608 11.6916 11.6916 12.0403 12.0403 12.3018 12.3018 14.7544 14.7544 15.4499 15.4500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.0410 0.0000 ( 5124 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.4049 -49.4049 -49.3859 -49.3859 -23.7223 -23.7223 -23.6587 -23.6587 -16.0459 -16.0459 -15.9979 -15.9979 -15.9104 -15.9104 -15.8343 -15.8343 5.6075 5.6075 6.6965 6.6965 10.7478 10.7478 10.8383 10.8383 11.2542 11.2542 12.1521 12.1521 12.5727 12.5727 13.7645 13.7645 14.7114 14.7114 15.0889 15.0889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0410 0.2024 ( 5156 PWs) bands (ev): -86.6363 -86.6363 -86.6281 -86.6281 -49.4036 -49.4036 -49.3865 -49.3865 -23.7217 -23.7217 -23.6644 -23.6644 -16.0650 -16.0650 -16.0156 -16.0156 -15.9001 -15.9001 -15.8301 -15.8301 5.7858 5.7858 6.9344 6.9344 10.3253 10.3253 10.8780 10.8780 10.9584 10.9584 12.3318 12.3318 12.9786 12.9786 13.7926 13.7926 14.3238 14.3239 14.7980 14.7980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0410 0.4049 ( 5174 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.4001 -49.4001 -49.3882 -49.3882 -23.7187 -23.7187 -23.6791 -23.6791 -16.1034 -16.1034 -16.0514 -16.0514 -15.8838 -15.8838 -15.8217 -15.8217 6.2634 6.2634 7.5028 7.5028 9.3574 9.3574 10.6606 10.6606 11.2976 11.2976 12.5318 12.5318 12.8801 12.8801 13.5955 13.5955 13.9050 13.9050 14.9987 14.9987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0410 0.6073 ( 5165 PWs) bands (ev): -86.6333 -86.6333 -86.6312 -86.6312 -49.3955 -49.3955 -49.3913 -49.3913 -23.7106 -23.7106 -23.6964 -23.6964 -16.1300 -16.1300 -16.0807 -16.0807 -15.8716 -15.8716 -15.8171 -15.8171 6.9199 6.9199 7.5785 7.5785 9.2665 9.2665 10.0330 10.0330 11.7216 11.7216 12.2123 12.2123 13.0585 13.0585 13.3427 13.3427 13.9456 13.9456 14.6540 14.6540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-1.4970 0.0000 ( 5138 PWs) bands (ev): -86.6368 -86.6368 -86.6277 -86.6277 -49.4071 -49.4071 -49.3867 -49.3867 -23.7184 -23.7184 -23.6509 -23.6509 -16.0439 -16.0439 -15.9577 -15.9577 -15.9316 -15.9316 -15.8038 -15.8038 5.5695 5.5695 6.2544 6.2544 10.6769 10.6769 10.8437 10.8437 11.3936 11.3936 12.1666 12.1666 12.8217 12.8217 13.9477 13.9477 14.8385 14.8385 15.0465 15.0465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.4970 0.2024 ( 5142 PWs) bands (ev): -86.6364 -86.6364 -86.6281 -86.6281 -49.4057 -49.4057 -49.3873 -49.3873 -23.7177 -23.7177 -23.6569 -23.6569 -16.0598 -16.0598 -16.0047 -16.0047 -15.8922 -15.8922 -15.8023 -15.8023 5.7256 5.7256 6.5036 6.5036 10.3722 10.3722 10.7161 10.7161 10.9874 10.9874 12.9553 12.9553 13.2020 13.2020 13.9553 13.9553 14.5196 14.5196 14.6544 14.6545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.4970 0.4049 ( 5166 PWs) bands (ev): -86.6351 -86.6351 -86.6294 -86.6294 -49.4020 -49.4020 -49.3893 -49.3893 -23.7142 -23.7142 -23.6722 -23.6722 -16.0934 -16.0934 -16.0600 -16.0600 -15.8540 -15.8540 -15.8009 -15.8009 6.1488 6.1488 7.0883 7.0883 9.3883 9.3883 10.5998 10.5998 11.3798 11.3798 13.2810 13.2810 13.4413 13.4413 13.8041 13.8041 14.2299 14.2299 14.4460 14.4461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-1.4970 0.6073 ( 5156 PWs) bands (ev): -86.6333 -86.6333 -86.6312 -86.6312 -49.3972 -49.3972 -49.3926 -49.3926 -23.7055 -23.7055 -23.6905 -23.6905 -16.1135 -16.1135 -16.1013 -16.1013 -15.8252 -15.8252 -15.8071 -15.8071 6.7318 6.7318 7.2607 7.2607 9.2964 9.2964 10.0525 10.0525 11.9726 11.9726 12.6927 12.6927 13.3612 13.3612 13.4003 13.4003 14.4734 14.4734 14.8803 14.8803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.8230 ev ! total energy = -309.24055458 Ry Harris-Foulkes estimate = -309.24055458 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -76.57436322 Ry hartree contribution = 40.68102532 Ry xc contribution = -94.56044325 Ry ewald contribution = -178.78650635 Ry smearing contrib. (-TS) = -0.00026708 Ry convergence has been achieved in 8 iterations Writing output data file HfBe.save init_run : 7.18s CPU 7.47s WALL ( 1 calls) electrons : 133.95s CPU 136.30s WALL ( 1 calls) Called by init_run: wfcinit : 6.64s CPU 6.80s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 112.76s CPU 114.23s WALL ( 8 calls) sum_band : 20.30s CPU 20.76s WALL ( 8 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.10s CPU 0.10s WALL ( 9 calls) newd : 0.70s CPU 1.15s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.24s WALL ( 2312 calls) cegterg : 108.93s CPU 110.05s WALL ( 1088 calls) Called by sum_band: sum_band:bec : 2.44s CPU 2.44s WALL ( 1088 calls) addusdens : 0.46s CPU 0.81s WALL ( 8 calls) Called by *egterg: h_psi : 87.70s CPU 88.65s WALL ( 4597 calls) s_psi : 2.84s CPU 2.81s WALL ( 4597 calls) g_psi : 0.12s CPU 0.13s WALL ( 3373 calls) cdiaghg : 17.10s CPU 17.30s WALL ( 4461 calls) cegterg:over : 2.18s CPU 2.27s WALL ( 3373 calls) cegterg:upda : 2.17s CPU 2.15s WALL ( 3373 calls) cegterg:last : 0.66s CPU 0.71s WALL ( 1088 calls) cdiaghg:chol : 1.14s CPU 1.06s WALL ( 4461 calls) cdiaghg:inve : 0.46s CPU 0.48s WALL ( 4461 calls) cdiaghg:para : 1.02s CPU 1.01s WALL ( 8922 calls) Called by h_psi: h_psi:vloc : 82.56s CPU 83.31s WALL ( 4597 calls) h_psi:vnl : 4.96s CPU 5.16s WALL ( 4597 calls) add_vuspsi : 2.32s CPU 2.45s WALL ( 4597 calls) General routines calbec : 3.38s CPU 3.46s WALL ( 5685 calls) fft : 0.21s CPU 0.21s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 88.66s CPU 89.44s WALL ( 579020 calls) interpolate : 0.07s CPU 0.07s WALL ( 68 calls) Parallel routines fft_scatter : 23.66s CPU 23.34s WALL ( 579351 calls) PWSCF : 2m27.76s CPU 2m33.86s WALL This run was terminated on: 14:25:33 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=