Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:23:25 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 42 13 1877 822 144 Max 74 43 14 1880 842 147 Sum 2337 1353 421 60087 26565 4621 bravais-lattice index = 14 lattice parameter (alat) = 9.5294 a.u. unit-cell volume = 611.8982 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.529382 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.500000 celldm(5)= -0.500000 celldm(6)= -0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.000000 1.000000 0.000000 ) a(3) = ( -0.500000 -0.500000 0.707107 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.707107 ) b(2) = ( 0.000000 1.000000 0.707107 ) b(3) = ( 0.000000 0.000000 1.414214 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops. (no 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 [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( -1 -1 -1 ) cart. s( 2) = ( -0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( 0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( -1 -1 -1 ) ( 0.5000000 ) cart. s( 3) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3535534 ) isym = 4 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 1 0 ) f =( 0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3535534 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 Cartesian axes number of k points= 130 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.2020305), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.4040610), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.6060915), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 0.1178511), wk = 0.0158730 k( 6) = ( 0.0000000 0.1666667 0.3198816), wk = 0.0158730 k( 7) = ( 0.0000000 0.1666667 0.5219121), wk = 0.0158730 k( 8) = ( 0.0000000 0.1666667 0.7239427), wk = 0.0158730 k( 9) = ( 0.0000000 0.1666667 -0.4882404), wk = 0.0158730 k( 10) = ( 0.0000000 0.1666667 -0.2862099), wk = 0.0158730 k( 11) = ( 0.0000000 0.1666667 -0.0841794), wk = 0.0158730 k( 12) = ( 0.0000000 0.3333333 0.2357023), wk = 0.0158730 k( 13) = ( 0.0000000 0.3333333 0.4377328), wk = 0.0158730 k( 14) = ( 0.0000000 0.3333333 0.6397633), wk = 0.0158730 k( 15) = ( 0.0000000 0.3333333 0.8417938), wk = 0.0158730 k( 16) = ( 0.0000000 0.3333333 -0.3703893), wk = 0.0158730 k( 17) = ( 0.0000000 0.3333333 -0.1683588), wk = 0.0158730 k( 18) = ( 0.0000000 0.3333333 0.0336718), wk = 0.0158730 k( 19) = ( 0.0000000 -0.5000000 -0.3535534), wk = 0.0079365 k( 20) = ( 0.0000000 -0.5000000 -0.1515229), wk = 0.0158730 k( 21) = ( 0.0000000 -0.5000000 0.0505076), wk = 0.0158730 k( 22) = ( 0.0000000 -0.5000000 0.2525381), wk = 0.0158730 k( 23) = ( 0.1666667 0.1666667 0.2357023), wk = 0.0039683 k( 24) = ( 0.1666667 0.1666667 0.4377328), wk = 0.0039683 k( 25) = ( 0.1666667 0.1666667 0.6397633), wk = 0.0039683 k( 26) = ( 0.1666667 0.1666667 0.8417938), wk = 0.0039683 k( 27) = ( 0.1666667 0.1666667 -0.3703893), wk = 0.0039683 k( 28) = ( 0.1666667 0.1666667 -0.1683588), wk = 0.0039683 k( 29) = ( 0.1666667 0.1666667 0.0336718), wk = 0.0039683 k( 30) = ( 0.1666667 0.3333333 0.3535534), wk = 0.0079365 k( 31) = ( 0.1666667 0.3333333 0.5555839), wk = 0.0079365 k( 32) = ( 0.1666667 0.3333333 0.7576144), wk = 0.0079365 k( 33) = ( 0.1666667 0.3333333 0.9596449), wk = 0.0079365 k( 34) = ( 0.1666667 0.3333333 -0.2525381), wk = 0.0079365 k( 35) = ( 0.1666667 0.3333333 -0.0505076), wk = 0.0079365 k( 36) = ( 0.1666667 0.3333333 0.1515229), wk = 0.0079365 k( 37) = ( 0.1666667 -0.5000000 -0.2357023), wk = 0.0079365 k( 38) = ( 0.1666667 -0.5000000 -0.0336718), wk = 0.0079365 k( 39) = ( 0.1666667 -0.5000000 0.1683588), wk = 0.0079365 k( 40) = ( 0.1666667 -0.5000000 0.3703893), wk = 0.0079365 k( 41) = ( 0.1666667 -0.5000000 -0.8417938), wk = 0.0079365 k( 42) = ( 0.1666667 -0.5000000 -0.6397633), wk = 0.0079365 k( 43) = ( 0.1666667 -0.5000000 -0.4377328), wk = 0.0079365 k( 44) = ( 0.1666667 -0.3333333 -0.1178511), wk = 0.0079365 k( 45) = ( 0.1666667 -0.3333333 0.0841794), wk = 0.0079365 k( 46) = ( 0.1666667 -0.3333333 0.2862099), wk = 0.0079365 k( 47) = ( 0.1666667 -0.3333333 0.4882404), wk = 0.0079365 k( 48) = ( 0.1666667 -0.3333333 -0.7239427), wk = 0.0079365 k( 49) = ( 0.1666667 -0.3333333 -0.5219121), wk = 0.0079365 k( 50) = ( 0.1666667 -0.3333333 -0.3198816), wk = 0.0079365 k( 51) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0039683 k( 52) = ( 0.1666667 -0.1666667 0.2020305), wk = 0.0079365 k( 53) = ( 0.1666667 -0.1666667 0.4040610), wk = 0.0079365 k( 54) = ( 0.1666667 -0.1666667 0.6060915), wk = 0.0079365 k( 55) = ( 0.3333333 0.3333333 0.4714045), wk = 0.0039683 k( 56) = ( 0.3333333 0.3333333 0.6734350), wk = 0.0039683 k( 57) = ( 0.3333333 0.3333333 0.8754655), wk = 0.0039683 k( 58) = ( 0.3333333 0.3333333 1.0774960), wk = 0.0039683 k( 59) = ( 0.3333333 0.3333333 -0.1346870), wk = 0.0039683 k( 60) = ( 0.3333333 0.3333333 0.0673435), wk = 0.0039683 k( 61) = ( 0.3333333 0.3333333 0.2693740), wk = 0.0039683 k( 62) = ( 0.3333333 -0.5000000 -0.1178511), wk = 0.0079365 k( 63) = ( 0.3333333 -0.5000000 0.0841794), wk = 0.0079365 k( 64) = ( 0.3333333 -0.5000000 0.2862099), wk = 0.0079365 k( 65) = ( 0.3333333 -0.5000000 0.4882404), wk = 0.0079365 k( 66) = ( 0.3333333 -0.5000000 -0.7239427), wk = 0.0079365 k( 67) = ( 0.3333333 -0.5000000 -0.5219121), wk = 0.0079365 k( 68) = ( 0.3333333 -0.5000000 -0.3198816), wk = 0.0079365 k( 69) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0039683 k( 70) = ( 0.3333333 -0.3333333 0.2020305), wk = 0.0079365 k( 71) = ( 0.3333333 -0.3333333 0.4040610), wk = 0.0079365 k( 72) = ( 0.3333333 -0.3333333 0.6060915), wk = 0.0079365 k( 73) = ( -0.5000000 -0.5000000 -0.7071068), wk = 0.0019841 k( 74) = ( -0.5000000 -0.5000000 -0.5050763), wk = 0.0039683 k( 75) = ( -0.5000000 -0.5000000 -0.3030458), wk = 0.0039683 k( 76) = ( -0.5000000 -0.5000000 -0.1010153), wk = 0.0039683 k( 77) = ( 0.1666667 -0.1666667 0.2357023), wk = 0.0039683 k( 78) = ( 0.1666667 -0.1666667 0.4377328), wk = 0.0039683 k( 79) = ( 0.1666667 -0.1666667 0.6397633), wk = 0.0039683 k( 80) = ( 0.1666667 -0.1666667 0.8417938), wk = 0.0039683 k( 81) = ( 0.1666667 -0.1666667 -0.3703893), wk = 0.0039683 k( 82) = ( 0.1666667 -0.1666667 -0.1683588), wk = 0.0039683 k( 83) = ( 0.1666667 -0.1666667 0.0336718), wk = 0.0039683 k( 84) = ( 0.3333333 -0.1666667 0.3535534), wk = 0.0079365 k( 85) = ( 0.3333333 -0.1666667 0.5555839), wk = 0.0079365 k( 86) = ( 0.3333333 -0.1666667 0.7576144), wk = 0.0079365 k( 87) = ( 0.3333333 -0.1666667 0.9596449), wk = 0.0079365 k( 88) = ( 0.3333333 -0.1666667 -0.2525381), wk = 0.0079365 k( 89) = ( 0.3333333 -0.1666667 -0.0505076), wk = 0.0079365 k( 90) = ( 0.3333333 -0.1666667 0.1515229), wk = 0.0079365 k( 91) = ( -0.5000000 -0.1666667 -0.2357023), wk = 0.0079365 k( 92) = ( -0.5000000 -0.1666667 -0.0336718), wk = 0.0079365 k( 93) = ( -0.5000000 -0.1666667 0.1683588), wk = 0.0079365 k( 94) = ( -0.5000000 -0.1666667 0.3703893), wk = 0.0079365 k( 95) = ( -0.5000000 -0.1666667 -0.8417938), wk = 0.0079365 k( 96) = ( -0.5000000 -0.1666667 -0.6397633), wk = 0.0079365 k( 97) = ( -0.5000000 -0.1666667 -0.4377328), wk = 0.0079365 k( 98) = ( -0.3333333 -0.1666667 -0.1178511), wk = 0.0079365 k( 99) = ( -0.3333333 -0.1666667 0.0841794), wk = 0.0079365 k( 100) = ( -0.3333333 -0.1666667 0.2862099), wk = 0.0079365 k( 101) = ( -0.3333333 -0.1666667 0.4882404), wk = 0.0079365 k( 102) = ( -0.3333333 -0.1666667 -0.7239427), wk = 0.0079365 k( 103) = ( -0.3333333 -0.1666667 -0.5219121), wk = 0.0079365 k( 104) = ( -0.3333333 -0.1666667 -0.3198816), wk = 0.0079365 k( 105) = ( -0.1666667 -0.1666667 0.0000000), wk = 0.0039683 k( 106) = ( -0.1666667 -0.1666667 0.2020305), wk = 0.0079365 k( 107) = ( -0.1666667 -0.1666667 0.4040610), wk = 0.0079365 k( 108) = ( -0.1666667 -0.1666667 0.6060915), wk = 0.0079365 k( 109) = ( 0.3333333 -0.3333333 0.4714045), wk = 0.0039683 k( 110) = ( 0.3333333 -0.3333333 0.6734350), wk = 0.0039683 k( 111) = ( 0.3333333 -0.3333333 0.8754655), wk = 0.0039683 k( 112) = ( 0.3333333 -0.3333333 1.0774960), wk = 0.0039683 k( 113) = ( 0.3333333 -0.3333333 -0.1346870), wk = 0.0039683 k( 114) = ( 0.3333333 -0.3333333 0.0673435), wk = 0.0039683 k( 115) = ( 0.3333333 -0.3333333 0.2693740), wk = 0.0039683 k( 116) = ( -0.5000000 -0.3333333 -0.1178511), wk = 0.0079365 k( 117) = ( -0.5000000 -0.3333333 0.0841794), wk = 0.0079365 k( 118) = ( -0.5000000 -0.3333333 0.2862099), wk = 0.0079365 k( 119) = ( -0.5000000 -0.3333333 0.4882404), wk = 0.0079365 k( 120) = ( -0.5000000 -0.3333333 -0.7239427), wk = 0.0079365 k( 121) = ( -0.5000000 -0.3333333 -0.5219121), wk = 0.0079365 k( 122) = ( -0.5000000 -0.3333333 -0.3198816), wk = 0.0079365 k( 123) = ( -0.3333333 -0.3333333 -0.0000000), wk = 0.0039683 k( 124) = ( -0.3333333 -0.3333333 0.2020305), wk = 0.0079365 k( 125) = ( -0.3333333 -0.3333333 0.4040610), wk = 0.0079365 k( 126) = ( -0.3333333 -0.3333333 0.6060915), wk = 0.0079365 k( 127) = ( -0.5000000 0.5000000 -0.7071068), wk = 0.0019841 k( 128) = ( -0.5000000 0.5000000 -0.5050763), wk = 0.0039683 k( 129) = ( -0.5000000 0.5000000 -0.3030458), wk = 0.0039683 k( 130) = ( -0.5000000 0.5000000 -0.1010153), wk = 0.0039683 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.1666667 0.1428571), wk = 0.0158730 k( 7) = ( 0.0000000 0.1666667 0.2857143), wk = 0.0158730 k( 8) = ( 0.0000000 0.1666667 0.4285714), wk = 0.0158730 k( 9) = ( 0.0000000 0.1666667 -0.4285714), wk = 0.0158730 k( 10) = ( 0.0000000 0.1666667 -0.2857143), wk = 0.0158730 k( 11) = ( 0.0000000 0.1666667 -0.1428571), wk = 0.0158730 k( 12) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0158730 k( 13) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0158730 k( 14) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0158730 k( 15) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0158730 k( 16) = ( 0.0000000 0.3333333 -0.4285714), wk = 0.0158730 k( 17) = ( 0.0000000 0.3333333 -0.2857143), wk = 0.0158730 k( 18) = ( 0.0000000 0.3333333 -0.1428571), wk = 0.0158730 k( 19) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0079365 k( 20) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0158730 k( 21) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0158730 k( 22) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0158730 k( 23) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0039683 k( 24) = ( 0.1666667 0.1666667 0.1428571), wk = 0.0039683 k( 25) = ( 0.1666667 0.1666667 0.2857143), wk = 0.0039683 k( 26) = ( 0.1666667 0.1666667 0.4285714), wk = 0.0039683 k( 27) = ( 0.1666667 0.1666667 -0.4285714), wk = 0.0039683 k( 28) = ( 0.1666667 0.1666667 -0.2857143), wk = 0.0039683 k( 29) = ( 0.1666667 0.1666667 -0.1428571), wk = 0.0039683 k( 30) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0079365 k( 31) = ( 0.1666667 0.3333333 0.1428571), wk = 0.0079365 k( 32) = ( 0.1666667 0.3333333 0.2857143), wk = 0.0079365 k( 33) = ( 0.1666667 0.3333333 0.4285714), wk = 0.0079365 k( 34) = ( 0.1666667 0.3333333 -0.4285714), wk = 0.0079365 k( 35) = ( 0.1666667 0.3333333 -0.2857143), wk = 0.0079365 k( 36) = ( 0.1666667 0.3333333 -0.1428571), wk = 0.0079365 k( 37) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0079365 k( 38) = ( 0.1666667 -0.5000000 0.1428571), wk = 0.0079365 k( 39) = ( 0.1666667 -0.5000000 0.2857143), wk = 0.0079365 k( 40) = ( 0.1666667 -0.5000000 0.4285714), wk = 0.0079365 k( 41) = ( 0.1666667 -0.5000000 -0.4285714), wk = 0.0079365 k( 42) = ( 0.1666667 -0.5000000 -0.2857143), wk = 0.0079365 k( 43) = ( 0.1666667 -0.5000000 -0.1428571), wk = 0.0079365 k( 44) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0079365 k( 45) = ( 0.1666667 -0.3333333 0.1428571), wk = 0.0079365 k( 46) = ( 0.1666667 -0.3333333 0.2857143), wk = 0.0079365 k( 47) = ( 0.1666667 -0.3333333 0.4285714), wk = 0.0079365 k( 48) = ( 0.1666667 -0.3333333 -0.4285714), wk = 0.0079365 k( 49) = ( 0.1666667 -0.3333333 -0.2857143), wk = 0.0079365 k( 50) = ( 0.1666667 -0.3333333 -0.1428571), wk = 0.0079365 k( 51) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0039683 k( 52) = ( 0.1666667 -0.1666667 0.1428571), wk = 0.0079365 k( 53) = ( 0.1666667 -0.1666667 0.2857143), wk = 0.0079365 k( 54) = ( 0.1666667 -0.1666667 0.4285714), wk = 0.0079365 k( 55) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0039683 k( 56) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0039683 k( 57) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0039683 k( 58) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0039683 k( 59) = ( 0.3333333 0.3333333 -0.4285714), wk = 0.0039683 k( 60) = ( 0.3333333 0.3333333 -0.2857143), wk = 0.0039683 k( 61) = ( 0.3333333 0.3333333 -0.1428571), wk = 0.0039683 k( 62) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0079365 k( 63) = ( 0.3333333 -0.5000000 0.1428571), wk = 0.0079365 k( 64) = ( 0.3333333 -0.5000000 0.2857143), wk = 0.0079365 k( 65) = ( 0.3333333 -0.5000000 0.4285714), wk = 0.0079365 k( 66) = ( 0.3333333 -0.5000000 -0.4285714), wk = 0.0079365 k( 67) = ( 0.3333333 -0.5000000 -0.2857143), wk = 0.0079365 k( 68) = ( 0.3333333 -0.5000000 -0.1428571), wk = 0.0079365 k( 69) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0039683 k( 70) = ( 0.3333333 -0.3333333 0.1428571), wk = 0.0079365 k( 71) = ( 0.3333333 -0.3333333 0.2857143), wk = 0.0079365 k( 72) = ( 0.3333333 -0.3333333 0.4285714), wk = 0.0079365 k( 73) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0019841 k( 74) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0039683 k( 75) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0039683 k( 76) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0039683 k( 77) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0039683 k( 78) = ( 0.1666667 -0.1666667 0.3095238), wk = 0.0039683 k( 79) = ( 0.1666667 -0.1666667 0.4523810), wk = 0.0039683 k( 80) = ( 0.1666667 -0.1666667 0.5952381), wk = 0.0039683 k( 81) = ( 0.1666667 -0.1666667 -0.2619048), wk = 0.0039683 k( 82) = ( 0.1666667 -0.1666667 -0.1190476), wk = 0.0039683 k( 83) = ( 0.1666667 -0.1666667 0.0238095), wk = 0.0039683 k( 84) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0079365 k( 85) = ( 0.3333333 -0.1666667 0.3095238), wk = 0.0079365 k( 86) = ( 0.3333333 -0.1666667 0.4523810), wk = 0.0079365 k( 87) = ( 0.3333333 -0.1666667 0.5952381), wk = 0.0079365 k( 88) = ( 0.3333333 -0.1666667 -0.2619048), wk = 0.0079365 k( 89) = ( 0.3333333 -0.1666667 -0.1190476), wk = 0.0079365 k( 90) = ( 0.3333333 -0.1666667 0.0238095), wk = 0.0079365 k( 91) = ( -0.5000000 -0.1666667 0.1666667), wk = 0.0079365 k( 92) = ( -0.5000000 -0.1666667 0.3095238), wk = 0.0079365 k( 93) = ( -0.5000000 -0.1666667 0.4523810), wk = 0.0079365 k( 94) = ( -0.5000000 -0.1666667 0.5952381), wk = 0.0079365 k( 95) = ( -0.5000000 -0.1666667 -0.2619048), wk = 0.0079365 k( 96) = ( -0.5000000 -0.1666667 -0.1190476), wk = 0.0079365 k( 97) = ( -0.5000000 -0.1666667 0.0238095), wk = 0.0079365 k( 98) = ( -0.3333333 -0.1666667 0.1666667), wk = 0.0079365 k( 99) = ( -0.3333333 -0.1666667 0.3095238), wk = 0.0079365 k( 100) = ( -0.3333333 -0.1666667 0.4523810), wk = 0.0079365 k( 101) = ( -0.3333333 -0.1666667 0.5952381), wk = 0.0079365 k( 102) = ( -0.3333333 -0.1666667 -0.2619048), wk = 0.0079365 k( 103) = ( -0.3333333 -0.1666667 -0.1190476), wk = 0.0079365 k( 104) = ( -0.3333333 -0.1666667 0.0238095), wk = 0.0079365 k( 105) = ( -0.1666667 -0.1666667 0.1666667), wk = 0.0039683 k( 106) = ( -0.1666667 -0.1666667 0.3095238), wk = 0.0079365 k( 107) = ( -0.1666667 -0.1666667 0.4523810), wk = 0.0079365 k( 108) = ( -0.1666667 -0.1666667 0.5952381), wk = 0.0079365 k( 109) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0039683 k( 110) = ( 0.3333333 -0.3333333 0.4761905), wk = 0.0039683 k( 111) = ( 0.3333333 -0.3333333 0.6190476), wk = 0.0039683 k( 112) = ( 0.3333333 -0.3333333 0.7619048), wk = 0.0039683 k( 113) = ( 0.3333333 -0.3333333 -0.0952381), wk = 0.0039683 k( 114) = ( 0.3333333 -0.3333333 0.0476190), wk = 0.0039683 k( 115) = ( 0.3333333 -0.3333333 0.1904762), wk = 0.0039683 k( 116) = ( -0.5000000 -0.3333333 0.3333333), wk = 0.0079365 k( 117) = ( -0.5000000 -0.3333333 0.4761905), wk = 0.0079365 k( 118) = ( -0.5000000 -0.3333333 0.6190476), wk = 0.0079365 k( 119) = ( -0.5000000 -0.3333333 0.7619048), wk = 0.0079365 k( 120) = ( -0.5000000 -0.3333333 -0.0952381), wk = 0.0079365 k( 121) = ( -0.5000000 -0.3333333 0.0476190), wk = 0.0079365 k( 122) = ( -0.5000000 -0.3333333 0.1904762), wk = 0.0079365 k( 123) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0039683 k( 124) = ( -0.3333333 -0.3333333 0.4761905), wk = 0.0079365 k( 125) = ( -0.3333333 -0.3333333 0.6190476), wk = 0.0079365 k( 126) = ( -0.3333333 -0.3333333 0.7619048), wk = 0.0079365 k( 127) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0019841 k( 128) = ( -0.5000000 0.5000000 -0.3571429), wk = 0.0039683 k( 129) = ( -0.5000000 0.5000000 -0.2142857), wk = 0.0039683 k( 130) = ( -0.5000000 0.5000000 -0.0714286), wk = 0.0039683 Dense grid: 60087 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 26565 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 218, 40) NL pseudopotentials 0.14 Mb ( 109, 84) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1878) G-vector shells 0.00 Mb ( 399) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 218, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.10 Mb ( 84, 2, 40) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 31.99889, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 43.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 28.0 secs total energy = -150.52273302 Ry Harris-Foulkes estimate = -151.17339676 Ry estimated scf accuracy < 1.62538566 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.08E-03, avg # of iterations = 1.7 total cpu time spent up to now is 40.0 secs total energy = -150.44813310 Ry Harris-Foulkes estimate = -150.63769735 Ry estimated scf accuracy < 0.34987825 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 4.5 total cpu time spent up to now is 62.3 secs total energy = -150.64485199 Ry Harris-Foulkes estimate = -150.81369041 Ry estimated scf accuracy < 0.29770491 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.30E-04, avg # of iterations = 3.1 total cpu time spent up to now is 78.4 secs total energy = -150.69245918 Ry Harris-Foulkes estimate = -150.69372015 Ry estimated scf accuracy < 0.01908874 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.97E-05, avg # of iterations = 4.3 total cpu time spent up to now is 103.3 secs total energy = -150.73237557 Ry Harris-Foulkes estimate = -150.76946615 Ry estimated scf accuracy < 0.13001842 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.97E-05, avg # of iterations = 3.7 total cpu time spent up to now is 117.6 secs total energy = -150.71552157 Ry Harris-Foulkes estimate = -150.73634388 Ry estimated scf accuracy < 0.04900780 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.97E-05, avg # of iterations = 3.5 total cpu time spent up to now is 136.8 secs total energy = -150.72915305 Ry Harris-Foulkes estimate = -150.72916180 Ry estimated scf accuracy < 0.00005623 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.76E-07, avg # of iterations = 4.6 total cpu time spent up to now is 160.5 secs total energy = -150.72925661 Ry Harris-Foulkes estimate = -150.72930186 Ry estimated scf accuracy < 0.00010317 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 1.9 total cpu time spent up to now is 172.8 secs total energy = -150.72925264 Ry Harris-Foulkes estimate = -150.72926325 Ry estimated scf accuracy < 0.00001753 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.48E-08, avg # of iterations = 3.1 total cpu time spent up to now is 192.3 secs total energy = -150.72927057 Ry Harris-Foulkes estimate = -150.72927733 Ry estimated scf accuracy < 0.00002432 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.48E-08, avg # of iterations = 1.0 total cpu time spent up to now is 203.8 secs total energy = -150.72926530 Ry Harris-Foulkes estimate = -150.72927107 Ry estimated scf accuracy < 0.00001111 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.47E-08, avg # of iterations = 3.0 total cpu time spent up to now is 222.8 secs total energy = -150.72927003 Ry Harris-Foulkes estimate = -150.72927025 Ry estimated scf accuracy < 0.00000119 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.71E-09, avg # of iterations = 1.0 total cpu time spent up to now is 234.4 secs total energy = -150.72926981 Ry Harris-Foulkes estimate = -150.72927005 Ry estimated scf accuracy < 0.00000072 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 2.1 total cpu time spent up to now is 247.8 secs total energy = -150.72926986 Ry Harris-Foulkes estimate = -150.72926989 Ry estimated scf accuracy < 0.00000009 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.67E-10, avg # of iterations = 4.0 total cpu time spent up to now is 264.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -18.5123 -18.5123 -16.4704 -16.4704 -16.4657 -16.4657 -16.3165 -16.3165 -8.5584 -8.5584 -4.8710 -4.8710 -4.8623 -4.8623 -4.5157 -4.5157 -1.8841 -1.8841 -1.3341 -1.3341 -0.9476 -0.9476 -0.9249 -0.9249 -0.8443 -0.8443 0.1242 0.1242 0.7017 0.7017 0.7117 0.7117 6.6061 6.6061 9.5536 9.5536 11.2887 11.2891 11.3126 11.3128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2020 ( 3323 PWs) bands (ev): -18.4313 -18.4313 -16.6017 -16.6015 -16.4680 -16.4674 -16.3315 -16.3307 -8.3475 -8.3475 -5.0361 -5.0333 -4.7597 -4.7587 -4.4225 -4.4224 -1.9260 -1.9226 -1.2741 -1.2734 -1.1606 -1.1590 -0.9628 -0.9620 -0.9213 -0.9207 0.1409 0.1476 0.6293 0.6356 0.6501 0.6535 7.0225 7.0225 9.7668 9.7738 10.7248 10.7258 11.1457 11.1466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4041 ( 3339 PWs) bands (ev): -18.1967 -18.1967 -16.9480 -16.9478 -16.4633 -16.4623 -16.3691 -16.3679 -7.7782 -7.7782 -5.4853 -5.4833 -4.4885 -4.4865 -4.2455 -4.2431 -2.0321 -2.0249 -1.5712 -1.5660 -1.2235 -1.2222 -1.1568 -1.1536 -0.8800 -0.8796 0.1087 0.1222 0.4646 0.4756 0.5243 0.5284 8.0675 8.0679 10.1686 10.1835 10.4968 10.4976 10.9832 10.9906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6061 ( 3326 PWs) bands (ev): -17.8351 -17.8351 -17.3940 -17.3940 -16.4460 -16.4448 -16.4125 -16.4112 -6.9969 -6.9966 -6.1758 -6.1749 -4.2122 -4.2090 -4.1267 -4.1231 -2.0595 -2.0488 -1.8876 -1.8764 -1.3869 -1.3791 -1.3624 -1.3562 -0.5099 -0.5087 -0.1107 -0.1040 0.3744 0.3779 0.4147 0.4172 9.2885 9.2910 10.0962 10.1046 10.7721 10.7723 11.1890 11.1898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 0.1179 ( 3341 PWs) bands (ev): -18.4302 -18.4302 -16.5796 -16.5791 -16.4731 -16.4726 -16.3528 -16.3522 -8.3415 -8.3415 -4.9235 -4.9200 -4.8166 -4.8118 -4.4810 -4.4794 -1.8700 -1.8672 -1.3240 -1.3233 -1.2299 -1.2268 -0.9347 -0.9282 -0.8710 -0.8660 0.1112 0.1155 0.6066 0.6121 0.6522 0.6539 7.0202 7.0203 9.7446 9.7496 10.7771 10.7820 11.2640 11.2702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 0.3199 ( 3341 PWs) bands (ev): -18.2676 -18.2676 -16.8391 -16.8386 -16.4726 -16.4718 -16.3631 -16.3620 -7.9466 -7.9462 -5.2541 -5.2516 -4.6309 -4.6276 -4.3217 -4.3205 -1.9593 -1.9532 -1.5924 -1.5881 -1.2335 -1.2315 -0.9878 -0.9752 -0.8733 -0.8636 0.0672 0.0770 0.4478 0.4563 0.5810 0.5866 7.7827 7.7830 10.1074 10.1173 10.4551 10.4594 11.1291 11.1333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 0.5219 ( 3336 PWs) bands (ev): -17.9758 -17.9757 -17.2246 -17.2243 -16.4614 -16.4602 -16.3993 -16.3981 -7.2913 -7.2905 -5.8462 -5.8445 -4.3457 -4.3426 -4.1784 -4.1754 -2.0815 -2.0742 -1.8487 -1.8433 -1.3379 -1.3374 -1.1038 -1.0981 -0.6462 -0.6446 -0.0546 -0.0440 0.2716 0.2785 0.4709 0.4773 8.9325 8.9335 10.2831 10.2941 10.4605 10.4647 11.1907 11.1928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 0.7239 ( 3323 PWs) bands (ev): -17.6901 -17.6899 -17.5436 -17.5434 -16.4437 -16.4429 -16.4271 -16.4266 -6.7163 -6.7152 -6.4005 -6.3994 -4.1824 -4.1790 -4.1664 -4.1632 -2.1114 -2.1080 -1.9210 -1.9199 -1.4372 -1.4356 -1.1754 -1.1712 -0.3722 -0.3701 -0.2380 -0.2356 0.2112 0.2140 0.4197 0.4227 9.8195 9.8231 9.9570 9.9615 10.7368 10.7418 10.8154 10.8202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.4882 ( 3343 PWs) bands (ev): -18.0318 -18.0318 -17.1560 -17.1556 -16.4642 -16.4630 -16.3926 -16.3914 -7.4123 -7.4116 -5.7334 -5.7316 -4.3911 -4.3880 -4.1957 -4.1929 -2.0659 -2.0584 -1.8195 -1.8140 -1.3078 -1.3071 -1.0821 -1.0755 -0.7026 -0.7000 -0.0268 -0.0155 0.2956 0.3035 0.4885 0.4954 8.7330 8.7338 10.2867 10.2983 10.4380 10.4413 11.1867 11.1907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.2862 ( 3345 PWs) bands (ev): -18.3045 -18.3045 -16.7843 -16.7838 -16.4733 -16.4725 -16.3589 -16.3579 -8.0341 -8.0338 -5.1782 -5.1756 -4.6747 -4.6713 -4.3504 -4.3494 -1.9384 -1.9329 -1.5330 -1.5289 -1.2445 -1.2428 -0.9720 -0.9594 -0.8797 -0.8695 0.0797 0.0885 0.4792 0.4873 0.5971 0.6020 7.6178 7.6180 10.0426 10.0516 10.4879 10.4921 11.1515 11.1551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.0842 ( 3336 PWs) bands (ev): -18.4430 -18.4430 -16.5563 -16.5559 -16.4723 -16.4719 -16.3542 -16.3536 -8.3736 -8.3736 -4.9092 -4.9057 -4.8158 -4.8116 -4.4999 -4.4983 -1.8641 -1.8618 -1.3330 -1.3324 -1.1818 -1.1789 -0.9416 -0.9368 -0.8670 -0.8637 0.1124 0.1162 0.6231 0.6281 0.6561 0.6582 6.9560 6.9561 9.7084 9.7129 10.8445 10.8492 11.2611 11.2674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.2357 ( 3332 PWs) bands (ev): -18.2222 -18.2222 -16.8876 -16.8873 -16.4822 -16.4818 -16.3774 -16.3769 -7.8487 -7.8486 -5.1453 -5.1430 -4.6774 -4.6733 -4.3850 -4.3834 -1.9212 -1.9161 -1.6693 -1.6627 -1.3044 -1.3026 -0.9312 -0.9228 -0.8580 -0.8518 -0.0162 -0.0101 0.3718 0.3790 0.5855 0.5879 8.0071 8.0076 10.1491 10.1497 10.3794 10.3885 11.1774 11.1840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.4377 ( 3318 PWs) bands (ev): -18.0516 -18.0516 -17.1205 -17.1201 -16.4797 -16.4788 -16.3893 -16.3884 -7.4812 -7.4805 -5.5054 -5.5033 -4.5068 -4.5035 -4.2794 -4.2776 -2.1201 -2.1171 -1.7332 -1.7289 -1.3261 -1.3238 -0.9166 -0.9031 -0.7158 -0.7064 -0.1433 -0.1371 0.1933 0.1981 0.5535 0.5582 8.8427 8.8443 9.9897 9.9950 10.4170 10.4236 10.8875 10.8941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.6398 ( 3313 PWs) bands (ev): -17.8700 -17.8698 -17.3362 -17.3359 -16.4671 -16.4661 -16.4161 -16.4155 -7.0815 -7.0803 -5.9426 -5.9405 -4.3075 -4.3040 -4.2466 -4.2437 -2.1852 -2.1824 -1.7732 -1.7711 -1.4759 -1.4753 -0.8056 -0.8000 -0.5005 -0.4953 -0.3474 -0.3433 0.0827 0.0883 0.4887 0.4937 9.6449 9.6463 10.0201 10.0222 10.3145 10.3201 10.6157 10.6212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.8418 ( 3322 PWs) bands (ev): -17.9199 -17.9197 -17.2793 -17.2789 -16.4715 -16.4705 -16.4083 -16.4075 -7.1923 -7.1911 -5.8223 -5.8202 -4.3629 -4.3596 -4.2436 -4.2409 -2.1765 -2.1739 -1.7654 -1.7625 -1.4357 -1.4346 -0.8421 -0.8336 -0.5566 -0.5507 -0.2858 -0.2811 0.1057 0.1092 0.5077 0.5130 9.4597 9.4616 9.9300 9.9322 10.3588 10.3646 10.7429 10.7460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.3704 ( 3328 PWs) bands (ev): -18.1161 -18.1161 -17.0371 -17.0367 -16.4819 -16.4813 -16.3819 -16.3812 -7.6210 -7.6204 -5.3551 -5.3531 -4.5808 -4.5773 -4.3110 -4.3098 -2.0659 -2.0624 -1.7114 -1.7064 -1.2910 -1.2882 -0.9332 -0.9179 -0.7911 -0.7796 -0.0866 -0.0802 0.2534 0.2593 0.5702 0.5738 8.5300 8.5312 10.0647 10.0716 10.4142 10.4236 10.9286 10.9360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.1684 ( 3343 PWs) bands (ev): -18.2598 -18.2597 -16.8292 -16.8290 -16.4805 -16.4800 -16.3807 -16.3803 -7.9288 -7.9286 -5.1041 -5.1013 -4.6779 -4.6737 -4.4223 -4.4201 -1.8535 -1.8479 -1.6488 -1.6419 -1.3291 -1.3277 -0.9486 -0.9451 -0.8372 -0.8362 -0.0033 0.0031 0.4212 0.4286 0.5845 0.5887 7.8198 7.8202 10.0703 10.0756 10.4678 10.4753 11.2659 11.2733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.0337 ( 3339 PWs) bands (ev): -18.2984 -18.2983 -16.7647 -16.7644 -16.4760 -16.4754 -16.3899 -16.3896 -8.0107 -8.0104 -5.0961 -5.0927 -4.6290 -4.6268 -4.4796 -4.4782 -1.7900 -1.7860 -1.6009 -1.5984 -1.3638 -1.3631 -0.9683 -0.9674 -0.8070 -0.8059 -0.0041 0.0031 0.4903 0.4939 0.5712 0.5769 7.6267 7.6269 9.9496 9.9572 10.6441 10.6472 11.1749 11.1805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000-0.3536 ( 3316 PWs) bands (ev): -18.0741 -18.0741 -17.0882 -17.0882 -16.4863 -16.4863 -16.3844 -16.3844 -7.5501 -7.5501 -5.3172 -5.3172 -4.5844 -4.5844 -4.3472 -4.3472 -2.1333 -2.1333 -1.6260 -1.6260 -1.3152 -1.3152 -0.9286 -0.9286 -0.8362 -0.8362 -0.1008 -0.1008 0.2119 0.2119 0.5758 0.5758 8.9123 8.9123 9.6694 9.6694 10.3964 10.3964 10.9948 10.9948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000-0.1515 ( 3329 PWs) bands (ev): -18.0769 -18.0768 -17.0790 -17.0787 -16.4811 -16.4804 -16.3975 -16.3972 -7.5272 -7.5265 -5.4260 -5.4234 -4.4943 -4.4912 -4.3578 -4.3556 -2.0696 -2.0685 -1.6804 -1.6768 -1.4022 -1.3991 -0.8719 -0.8621 -0.7395 -0.7311 -0.2002 -0.1939 0.2397 0.2446 0.5509 0.5562 8.6935 8.6941 10.1062 10.1112 10.2766 10.2848 11.0125 11.0176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.0505 ( 3337 PWs) bands (ev): -18.0785 -18.0783 -17.0738 -17.0734 -16.4772 -16.4763 -16.4057 -16.4055 -7.5139 -7.5130 -5.4792 -5.4763 -4.4387 -4.4354 -4.3748 -4.3729 -2.0279 -2.0260 -1.7175 -1.7128 -1.4412 -1.4387 -0.7972 -0.7906 -0.7153 -0.7090 -0.2748 -0.2669 0.2720 0.2764 0.5297 0.5358 8.6146 8.6150 10.2060 10.2148 10.3706 10.3745 10.9408 10.9472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000 0.2525 ( 3328 PWs) bands (ev): -18.0750 -18.0749 -17.0854 -17.0853 -16.4850 -16.4846 -16.3883 -16.3881 -7.5432 -7.5428 -5.3533 -5.3516 -4.5561 -4.5542 -4.3495 -4.3483 -2.1148 -2.1143 -1.6420 -1.6400 -1.3450 -1.3423 -0.9250 -0.9150 -0.7990 -0.7910 -0.1277 -0.1242 0.2156 0.2190 0.5689 0.5721 8.8267 8.8275 9.8152 9.8184 10.3558 10.3604 11.0117 11.0149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1667 0.2357 ( 3325 PWs) bands (ev): -18.3000 -18.3000 -16.7618 -16.7616 -16.4757 -16.4750 -16.3905 -16.3902 -8.0141 -8.0138 -5.0966 -5.0931 -4.6248 -4.6232 -4.4829 -4.4822 -1.7879 -1.7841 -1.5971 -1.5956 -1.3656 -1.3651 -0.9688 -0.9683 -0.8056 -0.8045 -0.0046 0.0027 0.4950 0.4970 0.5698 0.5753 7.6186 7.6187 9.9439 9.9516 10.6557 10.6568 11.1684 11.1732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1667 0.4377 ( 3331 PWs) bands (ev): -18.0736 -18.0735 -17.1021 -17.1020 -16.4660 -16.4650 -16.3888 -16.3881 -7.5073 -7.5069 -5.6153 -5.6134 -4.4038 -4.4010 -4.2843 -4.2820 -1.9652 -1.9619 -1.9181 -1.9116 -1.2973 -1.2948 -0.8743 -0.8740 -0.7599 -0.7595 -0.1369 -0.1264 0.3538 0.3572 0.4936 0.5003 8.6059 8.6062 10.2299 10.2417 10.4128 10.4143 11.1316 11.1386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1667 0.6398 ( 3330 PWs) bands (ev): -17.7450 -17.7449 -17.4912 -17.4911 -16.4426 -16.4414 -16.4200 -16.4190 -6.8145 -6.8144 -6.3134 -6.3128 -4.2163 -4.2124 -4.1821 -4.1784 -2.0801 -2.0733 -2.0406 -2.0341 -1.2437 -1.2404 -1.1209 -1.1183 -0.4160 -0.4134 -0.2550 -0.2479 0.2814 0.2821 0.3326 0.3355 9.7156 9.7186 10.1744 10.1815 10.4962 10.4986 10.6992 10.7017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1667 0.8418 ( 3324 PWs) bands (ev): -17.8634 -17.8633 -17.3602 -17.3602 -16.4521 -16.4509 -16.4083 -16.4074 -7.0586 -7.0584 -6.0678 -6.0668 -4.2647 -4.2611 -4.1982 -4.1947 -2.0692 -2.0640 -2.0057 -1.9985 -1.2743 -1.2709 -1.0364 -1.0347 -0.5273 -0.5263 -0.2081 -0.1991 0.2892 0.2915 0.3853 0.3902 9.3702 9.3718 10.2537 10.2626 10.4400 10.4420 10.8527 10.8547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1667-0.3704 ( 3346 PWs) bands (ev): -18.1622 -18.1621 -16.9800 -16.9799 -16.4706 -16.4696 -16.3836 -16.3831 -7.7025 -7.7021 -5.4183 -5.4159 -4.4822 -4.4797 -4.3455 -4.3441 -1.8749 -1.8687 -1.8636 -1.8616 -1.3091 -1.3072 -0.8582 -0.8575 -0.8200 -0.8197 -0.0956 -0.0854 0.3999 0.4031 0.5321 0.5389 8.2372 8.2372 10.1576 10.1691 10.4536 10.4550 11.1499 11.1597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1667-0.1684 ( 3336 PWs) bands (ev): -18.3473 -18.3472 -16.6698 -16.6696 -16.4769 -16.4764 -16.4059 -16.4058 -8.1234 -8.1231 -4.9713 -4.9675 -4.6790 -4.6778 -4.5538 -4.5520 -1.7583 -1.7558 -1.4429 -1.4413 -1.4003 -1.4002 -0.9900 -0.9897 -0.8419 -0.8403 0.0297 0.0350 0.5346 0.5357 0.5766 0.5804 7.3949 7.3951 9.8402 9.8455 10.8124 10.8133 11.1944 11.1972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1667 0.0337 ( 3332 PWs) bands (ev): -18.3951 -18.3951 -16.5300 -16.5299 -16.4778 -16.4776 -16.4658 -16.4656 -8.2355 -8.2354 -4.7773 -4.7734 -4.7360 -4.7360 -4.6973 -4.6940 -1.7314 -1.7309 -1.4401 -1.4401 -1.1665 -1.1652 -1.0057 -1.0049 -0.9784 -0.9778 0.0595 0.0605 0.5748 0.5756 0.5865 0.5868 7.1625 7.1625 9.7205 9.7215 11.1838 11.1843 11.2321 11.2325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3333 0.3536 ( 3334 PWs) bands (ev): -18.0776 -18.0774 -17.0768 -17.0765 -16.4796 -16.4788 -16.4008 -16.4004 -7.5218 -7.5210 -5.4482 -5.4455 -4.4734 -4.4701 -4.3626 -4.3603 -2.0533 -2.0519 -1.6947 -1.6906 -1.4188 -1.4159 -0.8463 -0.8371 -0.7265 -0.7182 -0.2287 -0.2217 0.2514 0.2563 0.5432 0.5489 8.6592 8.6597 10.1943 10.1988 10.2617 10.2701 10.9936 10.9998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3333 0.5556 ( 3321 PWs) bands (ev): -17.8857 -17.8856 -17.3299 -17.3298 -16.4614 -16.4603 -16.4046 -16.4040 -7.1226 -7.1219 -5.9477 -5.9465 -4.3033 -4.2993 -4.2443 -4.2417 -2.1683 -2.1656 -1.8819 -1.8767 -1.3346 -1.3314 -0.8331 -0.8327 -0.4944 -0.4866 -0.3501 -0.3478 0.1597 0.1616 0.4755 0.4807 9.5766 9.5773 9.9844 9.9864 10.3148 10.3213 10.7242 10.7282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3333 0.7576 ( 3321 PWs) bands (ev): -17.8070 -17.8068 -17.4214 -17.4213 -16.4519 -16.4508 -16.4130 -16.4123 -6.9507 -6.9501 -6.1469 -6.1460 -4.2530 -4.2490 -4.2202 -4.2173 -2.1555 -2.1519 -1.9577 -1.9524 -1.2868 -1.2842 -0.9118 -0.9107 -0.4037 -0.3979 -0.3591 -0.3532 0.1681 0.1700 0.4123 0.4167 9.7791 9.7800 10.1427 10.1458 10.2988 10.3046 10.5835 10.5873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3333 0.9596 ( 3331 PWs) bands (ev): -17.9850 -17.9849 -17.2057 -17.2054 -16.4717 -16.4707 -16.3984 -16.3980 -7.3321 -7.3314 -5.6912 -5.6893 -4.3831 -4.3794 -4.2955 -4.2933 -2.1411 -2.1391 -1.7855 -1.7805 -1.3826 -1.3794 -0.7696 -0.7630 -0.6449 -0.6350 -0.3123 -0.3058 0.1917 0.1952 0.5276 0.5332 9.1214 9.1222 10.0528 10.0557 10.3064 10.3139 10.8441 10.8485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3333-0.2525 ( 3332 PWs) bands (ev): -18.1530 -18.1528 -16.9569 -16.9565 -16.4846 -16.4840 -16.4145 -16.4141 -7.6721 -7.6714 -5.2533 -5.2499 -4.5514 -4.5485 -4.4327 -4.4296 -1.9105 -1.9094 -1.6216 -1.6188 -1.4502 -1.4481 -0.9836 -0.9778 -0.7695 -0.7670 -0.1381 -0.1322 0.3154 0.3224 0.5307 0.5368 8.2737 8.2741 10.1239 10.1297 10.4328 10.4386 11.1534 11.1643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3333-0.0505 ( 3339 PWs) bands (ev): -18.2329 -18.2328 -16.7976 -16.7972 -16.4866 -16.4863 -16.4597 -16.4592 -7.8273 -7.8269 -5.0698 -5.0666 -4.5901 -4.5872 -4.5504 -4.5467 -1.6040 -1.6006 -1.5622 -1.5592 -1.5168 -1.5156 -1.0700 -1.0672 -0.9403 -0.9385 -0.0727 -0.0693 0.4283 0.4358 0.4849 0.4920 7.8633 7.8635 9.9288 9.9322 10.9012 10.9082 11.1774 11.1866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3333 0.1515 ( 3333 PWs) bands (ev): -18.2057 -18.2056 -16.8578 -16.8575 -16.4868 -16.4866 -16.4378 -16.4372 -7.7751 -7.7746 -5.1264 -5.1228 -4.5936 -4.5910 -4.4969 -4.4932 -1.7427 -1.7413 -1.5755 -1.5738 -1.4816 -1.4808 -1.0655 -1.0610 -0.8474 -0.8470 -0.0854 -0.0810 0.3753 0.3841 0.5091 0.5164 8.0024 8.0027 10.0040 10.0084 10.6777 10.6853 11.2037 11.2151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5000-0.2357 ( 3321 PWs) bands (ev): -18.0180 -18.0178 -17.1624 -17.1620 -16.4780 -16.4771 -16.3938 -16.3929 -7.4077 -7.4069 -5.5858 -5.5837 -4.4687 -4.4654 -4.2663 -4.2642 -2.1405 -2.1377 -1.7431 -1.7391 -1.3520 -1.3501 -0.9013 -0.8890 -0.6747 -0.6663 -0.1766 -0.1706 0.1665 0.1705 0.5430 0.5481 9.0043 9.0060 9.9598 9.9643 10.4059 10.4117 10.8678 10.8730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5000-0.0337 ( 3335 PWs) bands (ev): -18.0247 -18.0246 -17.1653 -17.1652 -16.4636 -16.4625 -16.3927 -16.3919 -7.4019 -7.4015 -5.7184 -5.7168 -4.3685 -4.3654 -4.2572 -4.2545 -2.0151 -2.0120 -1.9268 -1.9210 -1.2957 -1.2929 -0.9079 -0.9066 -0.7043 -0.7038 -0.1555 -0.1452 0.3243 0.3284 0.4754 0.4818 8.8023 8.8028 10.2550 10.2663 10.3964 10.3994 11.0740 11.0780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5000 0.1684 ( 3323 PWs) bands (ev): -18.0209 -18.0208 -17.1645 -17.1642 -16.4721 -16.4711 -16.3919 -16.3911 -7.4072 -7.4065 -5.6443 -5.6424 -4.4262 -4.4229 -4.2596 -4.2575 -2.1093 -2.1064 -1.8029 -1.7987 -1.3328 -1.3303 -0.8876 -0.8792 -0.6928 -0.6876 -0.1670 -0.1588 0.2161 0.2215 0.5315 0.5372 8.9088 8.9100 10.1362 10.1415 10.3628 10.3712 10.9257 10.9310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5000 0.3704 ( 3315 PWs) bands (ev): -18.0125 -18.0123 -17.1519 -17.1515 -16.4880 -16.4874 -16.4070 -16.4059 -7.3934 -7.3923 -5.4902 -5.4874 -4.5317 -4.5290 -4.2886 -4.2860 -2.1472 -2.1448 -1.6481 -1.6437 -1.3831 -1.3804 -0.9905 -0.9753 -0.6475 -0.6396 -0.1680 -0.1648 0.0922 0.0961 0.5294 0.5337 9.1264 9.1279 9.7626 9.7635 10.3776 10.3812 10.9678 10.9761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5000-0.8418 ( 3331 PWs) bands (ev): -18.0096 -18.0094 -17.1251 -17.1247 -16.4917 -16.4912 -16.4429 -16.4418 -7.3407 -7.3395 -5.5043 -5.5010 -4.4787 -4.4766 -4.3406 -4.3374 -2.0295 -2.0273 -1.5986 -1.5946 -1.4755 -1.4722 -1.0244 -1.0148 -0.7390 -0.7378 -0.2395 -0.2351 0.1707 0.1784 0.4594 0.4653 8.8560 8.8566 10.1998 10.2037 10.2973 10.3008 11.0621 11.0712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5000-0.6398 ( 3329 PWs) bands (ev): -18.0096 -18.0094 -17.1188 -17.1183 -16.4902 -16.4896 -16.4525 -16.4517 -7.3274 -7.3262 -5.5237 -5.5203 -4.4386 -4.4361 -4.3671 -4.3640 -1.9838 -1.9816 -1.6362 -1.6332 -1.4753 -1.4723 -0.9702 -0.9636 -0.8109 -0.8088 -0.2777 -0.2731 0.2346 0.2407 0.4248 0.4309 8.7969 8.7974 10.1606 10.1659 10.5079 10.5123 10.9696 10.9775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5000-0.4377 ( 3324 PWs) bands (ev): -18.0108 -18.0106 -17.1434 -17.1430 -16.4909 -16.4904 -16.4180 -16.4168 -7.3777 -7.3765 -5.4752 -5.4721 -4.5336 -4.5314 -4.3029 -4.3000 -2.1212 -2.1189 -1.6131 -1.6085 -1.4098 -1.4062 -1.0333 -1.0186 -0.6577 -0.6523 -0.1636 -0.1600 0.0787 0.0856 0.5121 0.5167 9.0546 9.0554 9.8723 9.8742 10.3208 10.3248 11.0625 11.0731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3333-0.1179 ( 3328 PWs) bands (ev): -18.2271 -18.2270 -16.8973 -16.8969 -16.4716 -16.4707 -16.3680 -16.3669 -7.8517 -7.8513 -5.3370 -5.3347 -4.5845 -4.5813 -4.2934 -4.2919 -1.9815 -1.9749 -1.6481 -1.6434 -1.2308 -1.2287 -1.0043 -0.9923 -0.8589 -0.8504 0.0529 0.0635 0.4157 0.4246 0.5636 0.5699 7.9587 7.9590 10.1655 10.1761 10.4332 10.4376 11.1166 11.1217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3333 0.0842 ( 3338 PWs) bands (ev): -18.2367 -18.2367 -16.8857 -16.8854 -16.4695 -16.4686 -16.3666 -16.3656 -7.8734 -7.8731 -5.3418 -5.3394 -4.5685 -4.5658 -4.3025 -4.3009 -1.9733 -1.9669 -1.6328 -1.6288 -1.2318 -1.2304 -0.9964 -0.9861 -0.8858 -0.8782 0.0616 0.0726 0.4506 0.4593 0.5564 0.5632 7.9132 7.9134 10.1340 10.1458 10.4604 10.4637 11.0858 11.0913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3333 0.2862 ( 3334 PWs) bands (ev): -18.1339 -18.1338 -17.0086 -17.0079 -16.4843 -16.4836 -16.3848 -16.3832 -7.6424 -7.6414 -5.3639 -5.3612 -4.6450 -4.6408 -4.2393 -4.2375 -2.0760 -2.0700 -1.6982 -1.6928 -1.2723 -1.2682 -1.0002 -0.9834 -0.6893 -0.6779 -0.0305 -0.0227 0.1837 0.1929 0.5533 0.5560 8.3954 8.3966 10.1635 10.1727 10.5514 10.5673 10.9168 10.9206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3333 0.4882 ( 3325 PWs) bands (ev): -17.9443 -17.9441 -17.2270 -17.2264 -16.4885 -16.4876 -16.4220 -16.4203 -7.2194 -7.2177 -5.6959 -5.6929 -4.4947 -4.4912 -4.1999 -4.1967 -2.1651 -2.1607 -1.7200 -1.7145 -1.4078 -1.4036 -0.9709 -0.9589 -0.4855 -0.4804 -0.2279 -0.2234 -0.0190 -0.0165 0.4684 0.4730 9.2517 9.2543 9.9858 9.9917 10.4912 10.4938 10.8260 10.8348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3333-0.7239 ( 3322 PWs) bands (ev): -17.7784 -17.7781 -17.4075 -17.4070 -16.4775 -16.4767 -16.4528 -16.4522 -6.8487 -6.8467 -6.0674 -6.0644 -4.2835 -4.2802 -4.2588 -4.2553 -2.1200 -2.1169 -1.8484 -1.8445 -1.4019 -1.3970 -0.9897 -0.9847 -0.4736 -0.4685 -0.4027 -0.3988 0.1155 0.1225 0.3337 0.3397 9.7796 9.7809 10.2690 10.2716 10.3318 10.3375 10.4607 10.4631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3333-0.5219 ( 3323 PWs) bands (ev): -17.9088 -17.9086 -17.2664 -17.2658 -16.4874 -16.4864 -16.4287 -16.4270 -7.1405 -7.1387 -5.7732 -5.7702 -4.4556 -4.4521 -4.2006 -4.1973 -2.1639 -2.1597 -1.7378 -1.7320 -1.4187 -1.4137 -0.9715 -0.9607 -0.4666 -0.4638 -0.2793 -0.2742 -0.0059 -0.0023 0.4460 0.4512 9.4034 9.4062 9.9720 9.9770 10.4501 10.4534 10.8086 10.8153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.3333-0.3199 ( 3336 PWs) bands (ev): -18.1071 -18.1070 -17.0403 -17.0396 -16.4863 -16.4855 -16.3900 -16.3884 -7.5824 -7.5813 -5.3947 -5.3919 -4.6379 -4.6338 -4.2294 -4.2274 -2.0992 -2.0936 -1.6997 -1.6945 -1.2925 -1.2888 -0.9935 -0.9770 -0.6514 -0.6400 -0.0521 -0.0446 0.1295 0.1388 0.5445 0.5468 8.5194 8.5209 10.1306 10.1396 10.6169 10.6321 10.8300 10.8337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1667 0.0000 ( 3339 PWs) bands (ev): -18.4024 -18.4024 -16.6474 -16.6472 -16.4677 -16.4671 -16.3366 -16.3357 -8.2742 -8.2742 -5.0925 -5.0897 -4.7230 -4.7219 -4.3951 -4.3948 -1.9413 -1.9373 -1.2546 -1.2537 -1.2267 -1.2251 -0.9705 -0.9695 -0.9479 -0.9474 0.1421 0.1502 0.6054 0.6126 0.6314 0.6350 7.1634 7.1634 9.8352 9.8436 10.6544 10.6554 11.1031 11.1049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1667 0.2020 ( 3341 PWs) bands (ev): -18.3291 -18.3291 -16.7485 -16.7477 -16.4768 -16.4762 -16.3513 -16.3498 -8.0929 -8.0924 -5.1061 -5.1040 -4.7792 -4.7747 -4.3193 -4.3191 -1.9724 -1.9669 -1.4554 -1.4537 -1.2322 -1.2290 -0.9981 -0.9831 -0.8310 -0.8188 0.1075 0.1143 0.4486 0.4573 0.6216 0.6230 7.5112 7.5114 10.0560 10.0624 10.4451 10.4470 11.1955 11.1965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1667 0.4041 ( 3335 PWs) bands (ev): -18.1182 -18.1181 -17.0315 -17.0308 -16.4794 -16.4784 -16.3887 -16.3869 -7.5960 -7.5948 -5.4818 -5.4792 -4.5816 -4.5775 -4.1996 -4.1974 -2.0861 -2.0790 -1.7030 -1.6979 -1.2799 -1.2752 -1.0401 -1.0277 -0.6768 -0.6683 0.0002 0.0099 0.1991 0.2087 0.5200 0.5254 8.4163 8.4169 10.2555 10.2657 10.4815 10.4967 11.0791 11.0844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1667 0.6061 ( 3324 PWs) bands (ev): -17.7967 -17.7965 -17.4114 -17.4109 -16.4646 -16.4632 -16.4319 -16.4302 -6.8973 -6.8954 -6.1395 -6.1371 -4.2932 -4.2897 -4.1547 -4.1514 -2.1084 -2.1004 -1.9223 -1.9133 -1.3385 -1.3302 -1.1854 -1.1775 -0.4323 -0.4311 -0.1997 -0.1948 0.1743 0.1773 0.3416 0.3500 9.5366 9.5374 10.3173 10.3246 10.4356 10.4448 10.8657 10.8700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333 0.4714 ( 3318 PWs) bands (ev): -17.8503 -17.8501 -17.3583 -17.3579 -16.4651 -16.4642 -16.4190 -16.4190 -7.0375 -7.0362 -5.9900 -5.9880 -4.2731 -4.2689 -4.2617 -4.2616 -2.1873 -2.1846 -1.7757 -1.7739 -1.4905 -1.4902 -0.7896 -0.7861 -0.4787 -0.4741 -0.3735 -0.3695 0.0749 0.0815 0.4813 0.4861 9.6892 9.6904 10.1623 10.1625 10.2366 10.2371 10.5470 10.5541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333 0.6734 ( 3324 PWs) bands (ev): -17.6560 -17.6559 -17.5837 -17.5837 -16.4362 -16.4352 -16.4272 -16.4269 -6.6416 -6.6412 -6.4846 -6.4844 -4.1924 -4.1883 -4.1867 -4.1846 -2.1011 -2.0967 -2.0275 -2.0253 -1.2474 -1.2457 -1.1331 -1.1304 -0.3484 -0.3450 -0.2984 -0.2953 0.2458 0.2465 0.3414 0.3435 9.9870 9.9897 10.0120 10.0132 10.5222 10.5265 10.6090 10.6151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333 0.8755 ( 3312 PWs) bands (ev): -17.7902 -17.7900 -17.4338 -17.4336 -16.4556 -16.4546 -16.4181 -16.4179 -6.9201 -6.9190 -6.1539 -6.1525 -4.2370 -4.2328 -4.2254 -4.2244 -2.1842 -2.1812 -1.8597 -1.8571 -1.4284 -1.4277 -0.8886 -0.8854 -0.4496 -0.4452 -0.2810 -0.2786 0.0762 0.0813 0.4629 0.4670 9.9393 9.9417 10.1422 10.1429 10.1509 10.1512 10.5844 10.5931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333 1.0775 ( 3314 PWs) bands (ev): -17.9523 -17.9520 -17.2128 -17.2124 -16.4810 -16.4801 -16.4345 -16.4342 -7.2245 -7.2231 -5.6969 -5.6937 -4.3516 -4.3483 -4.3460 -4.3448 -2.1029 -2.1006 -1.6616 -1.6590 -1.5341 -1.5301 -0.7852 -0.7818 -0.6658 -0.6624 -0.3911 -0.3863 0.1776 0.1829 0.4497 0.4555 9.1157 9.1164 10.2614 10.2686 10.3830 10.3837 10.6706 10.6746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333-0.1347 ( 3340 PWs) bands (ev): -18.0479 -18.0478 -17.0422 -17.0417 -16.4943 -16.4938 -16.4801 -16.4797 -7.3853 -7.3845 -5.4259 -5.4233 -4.4340 -4.4340 -4.4289 -4.4287 -1.7802 -1.7784 -1.6634 -1.6621 -1.3934 -1.3927 -1.0732 -1.0714 -1.0521 -1.0503 -0.2421 -0.2390 0.3376 0.3391 0.3803 0.3834 8.5499 8.5502 10.0380 10.0409 10.9021 10.9023 11.0709 11.0755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333 0.0673 ( 3338 PWs) bands (ev): -18.0621 -18.0620 -17.0115 -17.0113 -16.4962 -16.4959 -16.4916 -16.4914 -7.4079 -7.4074 -5.3887 -5.3873 -4.4449 -4.4446 -4.4406 -4.4401 -1.6663 -1.6658 -1.6599 -1.6587 -1.3421 -1.3417 -1.1678 -1.1678 -1.1545 -1.1543 -0.2322 -0.2307 0.3648 0.3652 0.3784 0.3789 8.4664 8.4666 9.9923 9.9937 11.0720 11.0721 11.1324 11.1346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333 0.2694 ( 3331 PWs) bands (ev): -17.9925 -17.9923 -17.1468 -17.1463 -16.4868 -16.4861 -16.4483 -16.4479 -7.2938 -7.2925 -5.5802 -5.5767 -4.3866 -4.3856 -4.3809 -4.3809 -2.0163 -2.0142 -1.6549 -1.6521 -1.4971 -1.4936 -0.8565 -0.8534 -0.8151 -0.8122 -0.3203 -0.3155 0.2386 0.2427 0.4187 0.4244 8.8780 8.8786 10.1872 10.1934 10.5382 10.5387 10.8235 10.8294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5000-0.1179 ( 3334 PWs) bands (ev): -17.8575 -17.8573 -17.3626 -17.3624 -16.4545 -16.4533 -16.4124 -16.4112 -7.0431 -7.0422 -6.0819 -6.0805 -4.2652 -4.2620 -4.1571 -4.1538 -2.1022 -2.0960 -1.8922 -1.8876 -1.3934 -1.3923 -1.1434 -1.1387 -0.5267 -0.5261 -0.1230 -0.1147 0.2351 0.2397 0.4413 0.4463 9.3196 9.3213 10.2176 10.2261 10.5423 10.5479 11.0665 11.0698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5000 0.0842 ( 3332 PWs) bands (ev): -17.8588 -17.8587 -17.3640 -17.3638 -16.4518 -16.4505 -16.4110 -16.4097 -7.0459 -7.0452 -6.0967 -6.0955 -4.2526 -4.2494 -4.1536 -4.1502 -2.0829 -2.0760 -1.9130 -1.9080 -1.3727 -1.3719 -1.1832 -1.1791 -0.5327 -0.5319 -0.1181 -0.1099 0.2804 0.2849 0.4315 0.4362 9.2909 9.2927 10.1907 10.1994 10.5926 10.5972 11.1141 11.1152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5000 0.2862 ( 3324 PWs) bands (ev): -17.8464 -17.8461 -17.3487 -17.3482 -16.4750 -16.4738 -16.4297 -16.4283 -7.0113 -7.0095 -5.9687 -5.9660 -4.3514 -4.3480 -4.1932 -4.1899 -2.1577 -2.1534 -1.8150 -1.8095 -1.4207 -1.4155 -0.9977 -0.9901 -0.4491 -0.4474 -0.2744 -0.2684 0.0623 0.0671 0.4158 0.4220 9.5825 9.5845 10.1130 10.1174 10.4271 10.4317 10.6748 10.6769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5000 0.4882 ( 3322 PWs) bands (ev): -17.8332 -17.8329 -17.3207 -17.3202 -16.4970 -16.4962 -16.4672 -16.4657 -6.9402 -6.9384 -5.8712 -5.8683 -4.3918 -4.3893 -4.2493 -4.2458 -2.0703 -2.0670 -1.7122 -1.7077 -1.4535 -1.4487 -0.9718 -0.9638 -0.7476 -0.7446 -0.3703 -0.3661 0.0944 0.1013 0.3742 0.3788 9.4287 9.4295 10.1739 10.1765 10.3084 10.3104 10.9624 10.9679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5000-0.7239 ( 3333 PWs) bands (ev): -17.8281 -17.8280 -17.3027 -17.3024 -16.5006 -16.5001 -16.4951 -16.4945 -6.8929 -6.8918 -5.8643 -5.8624 -4.3269 -4.3252 -4.3136 -4.3116 -1.8564 -1.8541 -1.7748 -1.7728 -1.3284 -1.3262 -1.1994 -1.1962 -0.9545 -0.9518 -0.4497 -0.4474 0.2803 0.2839 0.3099 0.3135 9.1980 9.1984 9.9961 9.9977 10.9316 10.9342 11.0265 11.0302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5000-0.5219 ( 3325 PWs) bands (ev): -17.8317 -17.8315 -17.3161 -17.3157 -16.4991 -16.4985 -16.4735 -16.4721 -6.9283 -6.9267 -5.8662 -5.8636 -4.3857 -4.3836 -4.2587 -4.2553 -2.0395 -2.0363 -1.6938 -1.6903 -1.4642 -1.4601 -0.9728 -0.9650 -0.8265 -0.8237 -0.3855 -0.3818 0.1246 0.1311 0.3696 0.3740 9.3653 9.3660 10.1265 10.1289 10.4219 10.4246 11.0167 11.0221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5000-0.3199 ( 3321 PWs) bands (ev): -17.8439 -17.8436 -17.3446 -17.3441 -16.4794 -16.4783 -16.4352 -16.4337 -7.0012 -6.9993 -5.9453 -5.9424 -4.3666 -4.3631 -4.2025 -4.1991 -2.1558 -2.1517 -1.8022 -1.7966 -1.4189 -1.4135 -0.9855 -0.9775 -0.4343 -0.4324 -0.3309 -0.3249 0.0502 0.0555 0.4050 0.4112 9.6373 9.6397 10.0353 10.0391 10.4236 10.4281 10.6724 10.6739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3333-0.0000 ( 3347 PWs) bands (ev): -18.0885 -18.0884 -17.0913 -17.0912 -16.4593 -16.4582 -16.3838 -16.3826 -7.5331 -7.5330 -5.6920 -5.6904 -4.3862 -4.3837 -4.1914 -4.1884 -2.0596 -2.0511 -1.6914 -1.6841 -1.2643 -1.2620 -1.2489 -1.2434 -0.7748 -0.7745 0.0638 0.0767 0.4162 0.4262 0.4826 0.4864 8.4818 8.4827 10.2236 10.2380 10.5336 10.5341 11.0282 11.0349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3333 0.2020 ( 3339 PWs) bands (ev): -18.0390 -18.0389 -17.1361 -17.1355 -16.4727 -16.4715 -16.3984 -16.3967 -7.4189 -7.4177 -5.6779 -5.6755 -4.4633 -4.4596 -4.1730 -4.1704 -2.1006 -2.0926 -1.7686 -1.7611 -1.2991 -1.2928 -1.1066 -1.0966 -0.6482 -0.6436 -0.0225 -0.0131 0.2169 0.2236 0.4732 0.4808 8.7074 8.7079 10.3195 10.3291 10.4388 10.4485 11.1411 11.1477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3333 0.4041 ( 3315 PWs) bands (ev): -17.8995 -17.8993 -17.2686 -17.2679 -16.4939 -16.4930 -16.4345 -16.4324 -7.1030 -7.1010 -5.7848 -5.7818 -4.4952 -4.4916 -4.1671 -4.1636 -2.1758 -2.1710 -1.6979 -1.6938 -1.4775 -1.4733 -0.9120 -0.9024 -0.3679 -0.3650 -0.3082 -0.3002 -0.1470 -0.1459 0.4376 0.4407 9.3356 9.3383 10.0901 10.0985 10.5030 10.5047 10.8231 10.8329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3333 0.6061 ( 3326 PWs) bands (ev): -17.6964 -17.6961 -17.4698 -17.4693 -16.4964 -16.4954 -16.4733 -16.4716 -6.6525 -6.6501 -6.1612 -6.1588 -4.3483 -4.3455 -4.2104 -4.2068 -2.0833 -2.0793 -1.8016 -1.7967 -1.4196 -1.4141 -0.9900 -0.9843 -0.6407 -0.6348 -0.4543 -0.4502 0.0677 0.0745 0.3304 0.3345 9.8686 9.8702 10.0456 10.0468 10.2806 10.2810 10.8648 10.8674 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.7071 ( 3306 PWs) bands (ev): -17.6206 -17.6206 -17.6205 -17.6205 -16.4312 -16.4312 -16.4299 -16.4299 -6.5802 -6.5802 -6.5797 -6.5797 -4.1386 -4.1386 -4.1350 -4.1350 -1.9967 -1.9967 -1.9849 -1.9849 -1.4067 -1.4067 -1.3989 -1.3989 -0.3002 -0.3002 -0.2972 -0.2972 0.3841 0.3841 0.3845 0.3845 9.7792 9.7792 9.7839 9.7839 11.0467 11.0467 11.0483 11.0483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000-0.5051 ( 3330 PWs) bands (ev): -17.6118 -17.6118 -17.6106 -17.6106 -16.4459 -16.4459 -16.4438 -16.4438 -6.5324 -6.5324 -6.5289 -6.5289 -4.1850 -4.1850 -4.1808 -4.1808 -2.0323 -2.0323 -2.0193 -2.0193 -1.3061 -1.3061 -1.2959 -1.2959 -0.3040 -0.3040 -0.2990 -0.2990 0.2720 0.2720 0.2800 0.2800 9.9529 9.9529 9.9582 9.9582 10.7198 10.7198 10.7288 10.7288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000-0.3030 ( 3324 PWs) bands (ev): -17.5907 -17.5907 -17.5891 -17.5891 -16.4779 -16.4779 -16.4755 -16.4755 -6.4337 -6.4337 -6.4291 -6.4291 -4.2557 -4.2557 -4.2514 -4.2514 -2.0048 -2.0048 -1.9916 -1.9916 -1.2096 -1.2096 -1.1986 -1.1986 -0.4672 -0.4672 -0.4600 -0.4600 0.1921 0.1921 0.2032 0.2032 10.0878 10.0878 10.0930 10.0930 10.4348 10.4348 10.4382 10.4382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000-0.1010 ( 3330 PWs) bands (ev): -17.5730 -17.5730 -17.5723 -17.5723 -16.5025 -16.5025 -16.5014 -16.5014 -6.3679 -6.3679 -6.3657 -6.3657 -4.2749 -4.2749 -4.2729 -4.2729 -1.8429 -1.8429 -1.8336 -1.8336 -1.3131 -1.3131 -1.3040 -1.3040 -0.7129 -0.7129 -0.7103 -0.7103 0.2788 0.2788 0.2827 0.2827 9.7056 9.7056 9.7074 9.7074 11.0049 11.0049 11.0076 11.0076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1667 0.2357 ( 3325 PWs) bands (ev): -18.3030 -18.3030 -16.7847 -16.7839 -16.4783 -16.4777 -16.3563 -16.3547 -8.0295 -8.0289 -5.1375 -5.1353 -4.7691 -4.7644 -4.2990 -4.2986 -1.9867 -1.9808 -1.5032 -1.5014 -1.2304 -1.2267 -1.0059 -0.9906 -0.8069 -0.7948 0.0948 0.1018 0.4059 0.4150 0.6107 0.6117 7.6307 7.6309 10.1203 10.1246 10.4141 10.4181 11.1782 11.1789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1667 0.4377 ( 3331 PWs) bands (ev): -18.0713 -18.0712 -17.0908 -17.0901 -16.4782 -16.4772 -16.3960 -16.3942 -7.4899 -7.4886 -5.5775 -5.5749 -4.5311 -4.5272 -4.1836 -4.1811 -2.1033 -2.0960 -1.7372 -1.7311 -1.2995 -1.2943 -1.0529 -1.0418 -0.6418 -0.6349 -0.0272 -0.0182 0.1740 0.1821 0.4951 0.5014 8.5996 8.6003 10.2671 10.2771 10.4915 10.5046 11.0841 11.0902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1667 0.6398 ( 3330 PWs) bands (ev): -17.7354 -17.7351 -17.4774 -17.4770 -16.4604 -16.4589 -16.4384 -16.4367 -6.7710 -6.7690 -6.2633 -6.2610 -4.2560 -4.2525 -4.1632 -4.1598 -2.0898 -2.0816 -1.9616 -1.9527 -1.3256 -1.3172 -1.2188 -1.2108 -0.3909 -0.3886 -0.2364 -0.2318 0.1932 0.1978 0.3081 0.3164 9.7099 9.7109 10.2406 10.2460 10.4856 10.4941 10.7767 10.7818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1667 0.8418 ( 3324 PWs) bands (ev): -17.8563 -17.8560 -17.3455 -17.3449 -16.4684 -16.4670 -16.4250 -16.4233 -7.0219 -7.0202 -6.0185 -6.0161 -4.3352 -4.3316 -4.1516 -4.1484 -2.1203 -2.1125 -1.8827 -1.8739 -1.3440 -1.3359 -1.1525 -1.1443 -0.4749 -0.4742 -0.1632 -0.1579 0.1612 0.1623 0.3749 0.3833 9.3547 9.3554 10.3575 10.3642 10.4140 10.4183 10.9510 10.9551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1667-0.3704 ( 3346 PWs) bands (ev): -18.1620 -18.1620 -16.9749 -16.9742 -16.4801 -16.4792 -16.3815 -16.3797 -7.6963 -7.6953 -5.3935 -5.3909 -4.6300 -4.6258 -4.2176 -4.2158 -2.0662 -2.0591 -1.6680 -1.6637 -1.2616 -1.2572 -1.0313 -1.0176 -0.7079 -0.6981 0.0241 0.0337 0.2326 0.2429 0.5426 0.5471 8.2394 8.2399 10.2476 10.2577 10.4567 10.4732 11.0815 11.0860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1667-0.1684 ( 3336 PWs) bands (ev): -18.3513 -18.3513 -16.7176 -16.7169 -16.4750 -16.4744 -16.3469 -16.3456 -8.1474 -8.1470 -5.0893 -5.0872 -4.7772 -4.7730 -4.3389 -4.3385 -1.9613 -1.9562 -1.4066 -1.4047 -1.2354 -1.2326 -0.9906 -0.9758 -0.8563 -0.8439 0.1183 0.1252 0.4882 0.4964 0.6299 0.6321 7.4077 7.4078 9.9946 10.0019 10.4845 10.4854 11.1986 11.2000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1667 0.0337 ( 3332 PWs) bands (ev): -18.4003 -18.4003 -16.6502 -16.6499 -16.4682 -16.4675 -16.3370 -16.3361 -8.2690 -8.2690 -5.0914 -5.0886 -4.7267 -4.7252 -4.3924 -4.3920 -1.9419 -1.9378 -1.2582 -1.2561 -1.2330 -1.2321 -0.9742 -0.9584 -0.9525 -0.9374 0.1412 0.1492 0.5974 0.6047 0.6340 0.6382 7.1734 7.1734 9.8421 9.8504 10.6433 10.6443 11.1122 11.1140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1667 0.3536 ( 3334 PWs) bands (ev): -18.0779 -18.0778 -17.0744 -17.0737 -16.4878 -16.4870 -16.3958 -16.3941 -7.5174 -7.5161 -5.4370 -5.4341 -4.6220 -4.6179 -4.2204 -4.2181 -2.1205 -2.1152 -1.7000 -1.6950 -1.3159 -1.3127 -0.9868 -0.9708 -0.6134 -0.6023 -0.0748 -0.0673 0.0760 0.0854 0.5338 0.5361 8.6533 8.6550 10.0973 10.1060 10.6696 10.6815 10.7595 10.7655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1667 0.5556 ( 3321 PWs) bands (ev): -17.8741 -17.8738 -17.3046 -17.3040 -16.4857 -16.4847 -16.4351 -16.4335 -7.0630 -7.0611 -5.8505 -5.8475 -4.4166 -4.4132 -4.2045 -4.2011 -2.1581 -2.1540 -1.7613 -1.7555 -1.4219 -1.4164 -0.9740 -0.9645 -0.4549 -0.4537 -0.3262 -0.3203 0.0162 0.0212 0.4214 0.4271 9.5447 9.5473 9.9723 9.9762 10.4155 10.4196 10.7692 10.7739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1667 0.7576 ( 3321 PWs) bands (ev): -17.7906 -17.7903 -17.3945 -17.3940 -16.4790 -16.4781 -16.4505 -16.4495 -6.8762 -6.8742 -6.0394 -6.0365 -4.3117 -4.3083 -4.2390 -4.2355 -2.1267 -2.1234 -1.8361 -1.8317 -1.4060 -1.4009 -0.9871 -0.9814 -0.4668 -0.4617 -0.3993 -0.3943 0.0994 0.1064 0.3475 0.3537 9.7682 9.7695 10.1659 10.1676 10.3491 10.3548 10.5436 10.5468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1667 0.9596 ( 3331 PWs) bands (ev): -17.9795 -17.9793 -17.1874 -17.1868 -16.4891 -16.4883 -16.4153 -16.4135 -7.2978 -7.2962 -5.6214 -5.6184 -4.5326 -4.5290 -4.2019 -4.1989 -2.1612 -2.1567 -1.7087 -1.7035 -1.3897 -1.3864 -0.9724 -0.9592 -0.5108 -0.5036 -0.1771 -0.1725 -0.0204 -0.0167 0.4883 0.4923 9.0972 9.0996 10.0077 10.0144 10.5391 10.5414 10.8210 10.8320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1667-0.2525 ( 3332 PWs) bands (ev): -18.1582 -18.1581 -16.9798 -16.9791 -16.4820 -16.4813 -16.3801 -16.3786 -7.6968 -7.6960 -5.3441 -5.3415 -4.6434 -4.6392 -4.2498 -4.2483 -2.0523 -2.0460 -1.6944 -1.6889 -1.2559 -1.2516 -1.0059 -0.9892 -0.7264 -0.7153 -0.0097 -0.0015 0.2365 0.2456 0.5601 0.5634 8.2823 8.2833 10.1939 10.2030 10.4870 10.5030 11.0077 11.0118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1667-0.0505 ( 3339 PWs) bands (ev): -18.2432 -18.2431 -16.8780 -16.8778 -16.4680 -16.4671 -16.3657 -16.3647 -7.8879 -7.8877 -5.3457 -5.3433 -4.5564 -4.5541 -4.3093 -4.3077 -1.9683 -1.9621 -1.6204 -1.6172 -1.2335 -1.2326 -0.9862 -0.9783 -0.9081 -0.9018 0.0673 0.0787 0.4809 0.4893 0.5451 0.5523 7.8827 7.8829 10.1108 10.1233 10.4840 10.4862 11.0591 11.0650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1667 0.1515 ( 3333 PWs) bands (ev): -18.2143 -18.2143 -16.9127 -16.9121 -16.4741 -16.4732 -16.3700 -16.3688 -7.8230 -7.8225 -5.3328 -5.3304 -4.6024 -4.5988 -4.2831 -4.2816 -1.9936 -1.9869 -1.6637 -1.6585 -1.2318 -1.2288 -1.0092 -0.9956 -0.8288 -0.8196 0.0412 0.0513 0.3766 0.3855 0.5671 0.5728 8.0189 8.0193 10.1992 10.2076 10.4106 10.4174 11.1406 11.1451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1667-0.2357 ( 3321 PWs) bands (ev): -18.0103 -18.0101 -17.1387 -17.1383 -16.4917 -16.4913 -16.4242 -16.4230 -7.3685 -7.3673 -5.4770 -5.4738 -4.5260 -4.5239 -4.3109 -4.3078 -2.1019 -2.0997 -1.5995 -1.5949 -1.4285 -1.4248 -1.0446 -1.0308 -0.6701 -0.6661 -0.1735 -0.1696 0.0883 0.0961 0.5014 0.5064 9.0015 9.0022 9.9644 9.9674 10.2893 10.2937 11.0939 11.1053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1667-0.0337 ( 3335 PWs) bands (ev): -18.0096 -18.0094 -17.1171 -17.1166 -16.4895 -16.4888 -16.4553 -16.4547 -7.3238 -7.3226 -5.5294 -5.5260 -4.4190 -4.4163 -4.3827 -4.3797 -1.9689 -1.9668 -1.6513 -1.6487 -1.4730 -1.4701 -0.9345 -0.9293 -0.8512 -0.8483 -0.2881 -0.2836 0.2579 0.2626 0.4106 0.4163 8.7817 8.7823 10.1501 10.1555 10.5888 10.5921 10.9213 10.9283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1667 0.1684 ( 3323 PWs) bands (ev): -18.0097 -18.0095 -17.1294 -17.1289 -16.4921 -16.4916 -16.4370 -16.4358 -7.3495 -7.3482 -5.4933 -5.4900 -4.4973 -4.4953 -4.3296 -4.3263 -2.0549 -2.0527 -1.5892 -1.5849 -1.4659 -1.4625 -1.0401 -1.0290 -0.7105 -0.7088 -0.2153 -0.2111 0.1380 0.1460 0.4752 0.4808 8.8986 8.8992 10.1787 10.1843 10.2290 10.2356 11.0918 11.1019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1667 0.3704 ( 3315 PWs) bands (ev): -18.0136 -18.0135 -17.1554 -17.1550 -16.4859 -16.4852 -16.4025 -16.4014 -7.3992 -7.3982 -5.5073 -5.5047 -4.5220 -4.5191 -4.2822 -4.2798 -2.1530 -2.1506 -1.6687 -1.6643 -1.3744 -1.3721 -0.9645 -0.9496 -0.6494 -0.6405 -0.1743 -0.1709 0.1083 0.1109 0.5360 0.5404 9.1256 9.1275 9.7644 9.7664 10.3991 10.4027 10.9218 10.9293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1667-0.8418 ( 3331 PWs) bands (ev): -18.0223 -18.0222 -17.1650 -17.1647 -16.4693 -16.4682 -16.3918 -16.3910 -7.4058 -7.4052 -5.6701 -5.6684 -4.4068 -4.4034 -4.2579 -4.2556 -2.0883 -2.0853 -1.8347 -1.8304 -1.3219 -1.3192 -0.8898 -0.8836 -0.6984 -0.6949 -0.1625 -0.1535 0.2446 0.2504 0.5201 0.5261 8.8697 8.8707 10.2105 10.2165 10.3422 10.3513 10.9722 10.9775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1667-0.6398 ( 3329 PWs) bands (ev): -18.0242 -18.0241 -17.1653 -17.1652 -16.4649 -16.4638 -16.3924 -16.3916 -7.4029 -7.4024 -5.7082 -5.7066 -4.3769 -4.3737 -4.2569 -4.2544 -2.0393 -2.0363 -1.8985 -1.8935 -1.3020 -1.2992 -0.9027 -0.9000 -0.7035 -0.7025 -0.1568 -0.1467 0.3023 0.3074 0.4894 0.4958 8.8160 8.8166 10.2609 10.2716 10.3687 10.3742 11.0549 11.0593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1667-0.4377 ( 3324 PWs) bands (ev): -18.0164 -18.0163 -17.1607 -17.1602 -16.4809 -16.4801 -16.3959 -16.3949 -7.4064 -7.4054 -5.5567 -5.5544 -4.4892 -4.4860 -4.2709 -4.2688 -2.1495 -2.1469 -1.7161 -1.7120 -1.3598 -1.3580 -0.9178 -0.9042 -0.6643 -0.6551 -0.1791 -0.1743 0.1456 0.1486 0.5433 0.5481 9.0545 9.0565 9.8750 9.8789 10.4153 10.4200 10.8669 10.8728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-0.1667-0.1179 ( 3328 PWs) bands (ev): -18.2177 -18.2176 -16.8323 -16.8320 -16.4869 -16.4868 -16.4462 -16.4456 -7.7983 -7.7978 -5.1003 -5.0968 -4.5972 -4.5946 -4.5162 -4.5124 -1.6901 -1.6884 -1.5677 -1.5660 -1.4922 -1.4914 -1.0754 -1.0712 -0.8791 -0.8783 -0.0780 -0.0741 0.3942 0.4032 0.5012 0.5089 7.9409 7.9411 9.9718 9.9758 10.7595 10.7677 11.2012 11.2126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-0.1667 0.0842 ( 3338 PWs) bands (ev): -18.2268 -18.2267 -16.8119 -16.8115 -16.4869 -16.4867 -16.4538 -16.4532 -7.8157 -7.8152 -5.0817 -5.0783 -4.5957 -4.5930 -4.5342 -4.5304 -1.6431 -1.6407 -1.5636 -1.5615 -1.5037 -1.5025 -1.0763 -1.0727 -0.9113 -0.9099 -0.0743 -0.0706 0.4122 0.4209 0.4930 0.5008 7.8944 7.8946 9.9464 9.9500 10.8361 10.8443 11.1917 11.2027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-0.1667 0.2862 ( 3334 PWs) bands (ev): -18.1301 -18.1300 -16.9952 -16.9948 -16.4832 -16.4826 -16.4087 -16.4083 -7.6270 -7.6263 -5.3114 -5.3082 -4.5283 -4.5253 -4.4097 -4.4068 -1.9630 -1.9617 -1.6434 -1.6402 -1.4398 -1.4373 -0.9418 -0.9354 -0.7511 -0.7473 -0.1658 -0.1594 0.2945 0.3007 0.5367 0.5426 8.3908 8.3912 10.1640 10.1700 10.3583 10.3636 11.1082 11.1175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-0.1667 0.4882 ( 3325 PWs) bands (ev): -17.9519 -17.9517 -17.2485 -17.2482 -16.4685 -16.4675 -16.3997 -16.3992 -7.2629 -7.2622 -5.7775 -5.7759 -4.3543 -4.3505 -4.2760 -4.2737 -2.1565 -2.1543 -1.8178 -1.8127 -1.3680 -1.3647 -0.7829 -0.7796 -0.5920 -0.5838 -0.3304 -0.3248 0.1766 0.1796 0.5139 0.5194 9.2810 9.2817 10.0172 10.0198 10.3131 10.3202 10.8037 10.8079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-0.1667-0.7239 ( 3322 PWs) bands (ev): -17.7954 -17.7953 -17.4343 -17.4343 -16.4503 -16.4492 -16.4144 -16.4138 -6.9249 -6.9244 -6.1758 -6.1750 -4.2464 -4.2423 -4.2182 -4.2152 -2.1514 -2.1475 -1.9689 -1.9636 -1.2791 -1.2767 -0.9237 -0.9226 -0.3919 -0.3896 -0.3600 -0.3522 0.1724 0.1744 0.4015 0.4057 9.7873 9.7883 10.2122 10.2152 10.2833 10.2875 10.5485 10.5527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-0.1667-0.5219 ( 3323 PWs) bands (ev): -17.9185 -17.9184 -17.2902 -17.2900 -16.4650 -16.4640 -16.4019 -16.4013 -7.1925 -7.1917 -5.8638 -5.8624 -4.3275 -4.3236 -4.2588 -4.2563 -2.1653 -2.1629 -1.8503 -1.8451 -1.3519 -1.3487 -0.8054 -0.8040 -0.5408 -0.5330 -0.3427 -0.3386 0.1657 0.1681 0.4963 0.5017 9.4357 9.4364 9.9926 9.9949 10.3155 10.3222 10.7646 10.7688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-0.1667-0.3199 ( 3336 PWs) bands (ev): -18.1049 -18.1048 -17.0353 -17.0350 -16.4816 -16.4809 -16.4040 -16.4037 -7.5768 -7.5760 -5.3766 -5.3737 -4.5020 -4.4988 -4.3862 -4.3836 -2.0109 -2.0096 -1.6679 -1.6642 -1.4294 -1.4266 -0.8951 -0.8878 -0.7368 -0.7313 -0.1965 -0.1898 0.2731 0.2785 0.5411 0.5469 8.5198 8.5202 10.1968 10.2022 10.2928 10.2982 11.0522 11.0598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1667-0.1667 0.0000 ( 3339 PWs) bands (ev): -18.3971 -18.3971 -16.5152 -16.5152 -16.4793 -16.4793 -16.4755 -16.4755 -8.2402 -8.2402 -4.7436 -4.7436 -4.7349 -4.7349 -4.7289 -4.7289 -1.7303 -1.7303 -1.4417 -1.4417 -1.1396 -1.1396 -1.0109 -1.0109 -0.9930 -0.9930 0.0609 0.0609 0.5763 0.5763 0.5876 0.5876 7.1526 7.1526 9.7156 9.7156 11.2228 11.2228 11.2419 11.2419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1667-0.1667 0.2020 ( 3341 PWs) bands (ev): -18.3255 -18.3255 -16.7142 -16.7140 -16.4764 -16.4758 -16.3970 -16.3969 -8.0730 -8.0727 -5.0312 -5.0275 -4.6537 -4.6524 -4.5184 -4.5171 -1.7718 -1.7686 -1.5204 -1.5189 -1.3836 -1.3832 -0.9814 -0.9810 -0.8203 -0.8189 0.0142 0.0205 0.5159 0.5175 0.5737 0.5784 7.4985 7.4987 9.8898 9.8963 10.7299 10.7309 11.1812 11.1849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1667-0.1667 0.4041 ( 3335 PWs) bands (ev): -18.1194 -18.1193 -17.0402 -17.0401 -16.4685 -16.4675 -16.3857 -16.3850 -7.6078 -7.6074 -5.5139 -5.5118 -4.4430 -4.4403 -4.3138 -4.3120 -1.9205 -1.9173 -1.8940 -1.8882 -1.3021 -1.3000 -0.8454 -0.8453 -0.8101 -0.8096 -0.1171 -0.1067 0.3763 0.3796 0.5146 0.5214 8.4183 8.4184 10.1981 10.2100 10.4282 10.4297 11.1506 11.1605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1667-0.1667 0.6061 ( 3324 PWs) bands (ev): -17.8051 -17.8050 -17.4258 -17.4257 -16.4475 -16.4463 -16.4142 -16.4132 -6.9376 -6.9375 -6.1895 -6.1888 -4.2382 -4.2344 -4.1875 -4.1839 -2.0775 -2.0717 -2.0243 -2.0173 -1.2614 -1.2580 -1.0797 -1.0776 -0.4700 -0.4682 -0.2294 -0.2213 0.2827 0.2843 0.3576 0.3616 9.5491 9.5512 10.2248 10.2329 10.4651 10.4673 10.7734 10.7757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3333 0.4714 ( 3318 PWs) bands (ev): -17.8371 -17.8369 -17.3299 -17.3292 -16.4975 -16.4968 -16.4481 -16.4461 -6.9638 -6.9616 -5.8844 -5.8816 -4.4594 -4.4562 -4.1735 -4.1697 -2.1695 -2.1652 -1.6431 -1.6426 -1.5556 -1.5554 -0.8699 -0.8608 -0.5168 -0.5140 -0.2707 -0.2695 -0.1718 -0.1637 0.4158 0.4184 9.5942 9.5977 10.0404 10.0479 10.3255 10.3262 10.8901 10.8978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3333 0.6734 ( 3324 PWs) bands (ev): -17.6211 -17.6208 -17.5450 -17.5446 -16.4914 -16.4902 -16.4834 -16.4820 -6.4874 -6.4851 -6.3218 -6.3194 -4.2925 -4.2895 -4.2455 -4.2422 -2.0052 -2.0011 -1.9082 -1.9037 -1.2892 -1.2839 -1.1413 -1.1360 -0.5957 -0.5899 -0.5313 -0.5262 0.1727 0.1786 0.2611 0.2662 9.9002 9.9022 9.9561 9.9579 10.5240 10.5259 10.7299 10.7321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3333 0.8755 ( 3312 PWs) bands (ev): -17.7689 -17.7686 -17.3975 -17.3969 -16.4984 -16.4976 -16.4613 -16.4594 -6.8125 -6.8102 -6.0127 -6.0101 -4.4070 -4.4041 -4.1870 -4.1832 -2.1388 -2.1348 -1.6955 -1.6898 -1.5259 -1.5201 -0.8795 -0.8720 -0.6306 -0.6262 -0.3659 -0.3632 -0.0502 -0.0428 0.3813 0.3844 9.8029 9.8050 10.0764 10.0809 10.1697 10.1708 10.9148 10.9196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3333 1.0775 ( 3314 PWs) bands (ev): -17.9547 -17.9545 -17.2153 -17.2145 -16.4879 -16.4869 -16.4211 -16.4191 -7.2271 -7.2253 -5.7192 -5.7162 -4.5069 -4.5030 -4.1658 -4.1626 -2.1611 -2.1555 -1.7430 -1.7378 -1.4012 -1.3960 -0.9700 -0.9601 -0.4397 -0.4338 -0.2135 -0.2104 -0.0293 -0.0267 0.4516 0.4561 9.0908 9.0926 10.1636 10.1728 10.6173 10.6236 10.8164 10.8243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3333-0.1347 ( 3340 PWs) bands (ev): -18.0663 -18.0662 -17.1112 -17.1108 -16.4657 -16.4646 -16.3905 -16.3890 -7.4818 -7.4810 -5.6822 -5.6802 -4.4271 -4.4239 -4.1804 -4.1778 -2.0761 -2.0675 -1.7447 -1.7367 -1.2737 -1.2668 -1.1771 -1.1670 -0.7190 -0.7157 0.0280 0.0394 0.3173 0.3253 0.4819 0.4899 8.5828 8.5832 10.3053 10.3179 10.4401 10.4434 11.1311 11.1381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3333 0.0673 ( 3338 PWs) bands (ev): -18.0829 -18.0828 -17.0963 -17.0960 -16.4610 -16.4599 -16.3855 -16.3842 -7.5202 -7.5198 -5.6890 -5.6873 -4.3977 -4.3950 -4.1880 -4.1851 -2.0632 -2.0547 -1.7093 -1.7017 -1.2628 -1.2545 -1.2354 -1.2239 -0.7613 -0.7596 0.0553 0.0678 0.3878 0.3971 0.4843 0.4911 8.5071 8.5079 10.2460 10.2601 10.5029 10.5063 11.0624 11.0694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3333 0.2694 ( 3331 PWs) bands (ev): -18.0015 -18.0014 -17.1709 -17.1702 -16.4805 -16.4794 -16.4088 -16.4069 -7.3333 -7.3317 -5.6864 -5.6836 -4.4938 -4.4899 -4.1680 -4.1651 -2.1325 -2.1258 -1.7679 -1.7615 -1.3412 -1.3355 -1.0359 -1.0260 -0.5527 -0.5471 -0.1016 -0.0952 0.0966 0.1016 0.4626 0.4688 8.8784 8.8794 10.2445 10.2541 10.5402 10.5506 10.9958 11.0018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3333-0.1179 ( 3334 PWs) bands (ev): -17.8295 -17.8293 -17.3084 -17.3081 -16.5015 -16.5010 -16.4847 -16.4834 -6.9081 -6.9068 -5.8630 -5.8608 -4.3657 -4.3641 -4.2787 -4.2758 -1.9678 -1.9647 -1.6912 -1.6907 -1.4491 -1.4463 -1.0116 -1.0046 -0.9442 -0.9420 -0.4198 -0.4170 0.1916 0.1972 0.3546 0.3586 9.2661 9.2667 10.0503 10.0522 10.6504 10.6538 11.0814 11.0860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3333 0.0842 ( 3332 PWs) bands (ev): -17.8288 -17.8286 -17.3056 -17.3053 -16.5017 -16.5012 -16.4892 -16.4881 -6.9007 -6.8995 -5.8633 -5.8612 -4.3532 -4.3518 -4.2897 -4.2870 -1.9286 -1.9256 -1.7139 -1.7125 -1.4162 -1.4130 -1.0774 -1.0720 -0.9531 -0.9501 -0.4341 -0.4316 0.2243 0.2295 0.3427 0.3467 9.2322 9.2327 10.0235 10.0253 10.7577 10.7613 11.0837 11.0879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3333 0.2862 ( 3324 PWs) bands (ev): -17.8369 -17.8366 -17.3305 -17.3299 -16.4912 -16.4902 -16.4540 -16.4524 -6.9655 -6.9635 -5.8906 -5.8876 -4.3932 -4.3901 -4.2308 -4.2272 -2.1192 -2.1156 -1.7537 -1.7484 -1.4294 -1.4239 -0.9723 -0.9640 -0.5888 -0.5857 -0.3579 -0.3525 0.0526 0.0597 0.3823 0.3877 9.5706 9.5716 10.1015 10.1029 10.2811 10.2853 10.8331 10.8382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3333 0.4882 ( 3322 PWs) bands (ev): -17.8514 -17.8512 -17.3557 -17.3552 -16.4661 -16.4648 -16.4207 -16.4194 -7.0279 -7.0264 -6.0179 -6.0156 -4.3161 -4.3128 -4.1757 -4.1726 -2.1472 -2.1424 -1.8406 -1.8356 -1.4221 -1.4181 -1.0398 -1.0333 -0.4891 -0.4883 -0.1793 -0.1718 0.1088 0.1136 0.4363 0.4422 9.4590 9.4605 10.2831 10.2884 10.3726 10.3758 10.7929 10.7979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3333-0.7239 ( 3333 PWs) bands (ev): -17.8602 -17.8601 -17.3653 -17.3652 -16.4488 -16.4476 -16.4096 -16.4084 -7.0483 -7.0481 -6.1122 -6.1113 -4.2389 -4.2356 -4.1504 -4.1468 -2.0528 -2.0433 -1.9467 -1.9394 -1.3257 -1.3217 -1.2527 -1.2484 -0.5380 -0.5369 -0.1151 -0.1070 0.3578 0.3625 0.3922 0.3962 9.2619 9.2640 10.1626 10.1716 10.6485 10.6499 11.1187 11.1201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3333-0.5219 ( 3325 PWs) bands (ev): -17.8537 -17.8535 -17.3585 -17.3581 -16.4618 -16.4606 -16.4173 -16.4160 -7.0343 -7.0329 -6.0416 -6.0396 -4.2979 -4.2946 -4.1683 -4.1652 -2.1355 -2.1303 -1.8555 -1.8508 -1.4180 -1.4148 -1.0700 -1.0640 -0.5053 -0.5048 -0.1503 -0.1423 0.1455 0.1504 0.4428 0.4484 9.4044 9.4058 10.2859 10.2938 10.4101 10.4159 10.8827 10.8877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3333-0.3199 ( 3321 PWs) bands (ev): -17.8390 -17.8388 -17.3354 -17.3348 -16.4876 -16.4866 -16.4474 -16.4459 -6.9780 -6.9761 -5.9056 -5.9026 -4.3880 -4.3848 -4.2214 -4.2179 -2.1365 -2.1328 -1.7721 -1.7666 -1.4222 -1.4166 -0.9741 -0.9657 -0.5136 -0.5106 -0.3623 -0.3565 0.0443 0.0510 0.3879 0.3937 9.6331 9.6344 10.0270 10.0281 10.3363 10.3408 10.7675 10.7720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-0.3333-0.0000 ( 3347 PWs) bands (ev): -18.0668 -18.0668 -17.0006 -17.0006 -16.4975 -16.4975 -16.4952 -16.4952 -7.4152 -7.4152 -5.3761 -5.3761 -4.4483 -4.4483 -4.4440 -4.4440 -1.6654 -1.6654 -1.6025 -1.6025 -1.3090 -1.3090 -1.2174 -1.2174 -1.2053 -1.2053 -0.2298 -0.2298 0.3720 0.3720 0.3807 0.3807 8.4385 8.4385 9.9767 9.9767 11.1473 11.1473 11.1576 11.1576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-0.3333 0.2020 ( 3339 PWs) bands (ev): -18.0246 -18.0244 -17.0887 -17.0882 -16.4912 -16.4906 -16.4644 -16.4640 -7.3473 -7.3462 -5.4894 -5.4861 -4.4147 -4.4147 -4.4091 -4.4089 -1.9055 -1.9035 -1.6595 -1.6574 -1.4459 -1.4438 -0.9569 -0.9557 -0.9428 -0.9415 -0.2691 -0.2650 0.2938 0.2967 0.3933 0.3982 8.6879 8.6883 10.1068 10.1114 10.7149 10.7153 10.9660 10.9721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-0.3333 0.4041 ( 3315 PWs) bands (ev): -17.9046 -17.9044 -17.2840 -17.2836 -16.4737 -16.4728 -16.4245 -16.4244 -7.1391 -7.1376 -5.8355 -5.8328 -4.3127 -4.3085 -4.3043 -4.3033 -2.1604 -2.1579 -1.7032 -1.7030 -1.5301 -1.5282 -0.7524 -0.7489 -0.5130 -0.5094 -0.4577 -0.4533 0.1185 0.1247 0.4743 0.4797 9.3922 9.3931 10.2550 10.2551 10.2942 10.2982 10.5609 10.5619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3333-0.3333 0.6061 ( 3326 PWs) bands (ev): -17.7251 -17.7249 -17.5094 -17.5092 -16.4457 -16.4448 -16.4212 -16.4209 -6.7876 -6.7868 -6.3206 -6.3199 -4.2087 -4.2046 -4.1995 -4.1977 -2.1539 -2.1504 -1.9461 -1.9432 -1.3468 -1.3454 -1.0102 -1.0073 -0.4013 -0.3972 -0.2645 -0.2637 0.1450 0.1467 0.4159 0.4191 9.9861 9.9886 10.0634 10.0651 10.3389 10.3412 10.6164 10.6244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5000-0.7071 ( 3306 PWs) bands (ev): -17.5701 -17.5701 -17.5701 -17.5701 -16.5056 -16.5056 -16.5056 -16.5056 -6.3587 -6.3587 -6.3587 -6.3587 -4.2739 -4.2739 -4.2739 -4.2739 -1.7847 -1.7847 -1.7847 -1.7847 -1.3637 -1.3637 -1.3637 -1.3637 -0.7446 -0.7446 -0.7446 -0.7446 0.2982 0.2982 0.2982 0.2982 9.6556 9.6556 9.6556 9.6556 11.1263 11.1263 11.1263 11.1263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5000-0.5051 ( 3330 PWs) bands (ev): -17.5804 -17.5804 -17.5791 -17.5791 -16.4926 -16.4926 -16.4907 -16.4907 -6.3933 -6.3933 -6.3895 -6.3895 -4.2715 -4.2715 -4.2681 -4.2681 -1.9359 -1.9359 -1.9236 -1.9236 -1.2353 -1.2353 -1.2241 -1.2241 -0.6118 -0.6118 -0.6068 -0.6068 0.2337 0.2337 0.2415 0.2415 9.8537 9.8537 9.8572 9.8572 10.7341 10.7341 10.7379 10.7379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5000-0.3030 ( 3324 PWs) bands (ev): -17.6019 -17.6019 -17.6004 -17.6004 -16.4612 -16.4612 -16.4588 -16.4588 -6.4836 -6.4836 -6.4791 -6.4791 -4.2245 -4.2245 -4.2200 -4.2200 -2.0358 -2.0358 -2.0224 -2.0224 -1.2399 -1.2399 -1.2292 -1.2292 -0.3503 -0.3503 -0.3428 -0.3428 0.2000 0.2000 0.2115 0.2115 10.1576 10.1576 10.1643 10.1643 10.3958 10.3958 10.4036 10.4036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5000-0.1010 ( 3330 PWs) bands (ev): -17.6184 -17.6184 -17.6178 -17.6178 -16.4351 -16.4351 -16.4335 -16.4335 -6.5677 -6.5677 -6.5657 -6.5657 -4.1516 -4.1516 -4.1479 -4.1479 -2.0101 -2.0101 -1.9978 -1.9978 -1.3758 -1.3758 -1.3670 -1.3670 -0.2988 -0.2988 -0.2954 -0.2954 0.3512 0.3512 0.3549 0.3549 9.8233 9.8233 9.8282 9.8282 10.9685 10.9685 10.9756 10.9756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.8701 ev ! total energy = -150.72926991 Ry Harris-Foulkes estimate = -150.72926990 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -99.23818365 Ry hartree contribution = 64.96771950 Ry xc contribution = -40.59037900 Ry ewald contribution = -75.86842676 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file SiO2.save init_run : 6.23s CPU 6.54s WALL ( 1 calls) electrons : 254.09s CPU 256.83s WALL ( 1 calls) Called by init_run: wfcinit : 5.30s CPU 5.44s WALL ( 1 calls) potinit : 0.09s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 221.88s CPU 224.01s WALL ( 15 calls) sum_band : 31.56s CPU 31.89s WALL ( 15 calls) v_of_rho : 0.15s CPU 0.17s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.13s CPU 0.15s WALL ( 16 calls) newd : 0.36s CPU 0.37s WALL ( 16 calls) mix_rho : 0.13s CPU 0.15s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.29s WALL ( 4030 calls) cegterg : 219.01s CPU 220.95s WALL ( 1950 calls) Called by sum_band: sum_band:bec : 0.73s CPU 0.76s WALL ( 1950 calls) addusdens : 0.16s CPU 0.16s WALL ( 15 calls) Called by *egterg: h_psi : 174.22s CPU 178.14s WALL ( 7955 calls) s_psi : 4.05s CPU 4.12s WALL ( 7955 calls) g_psi : 0.17s CPU 0.23s WALL ( 5875 calls) cdiaghg : 30.28s CPU 27.73s WALL ( 7825 calls) cegterg:over : 5.85s CPU 5.82s WALL ( 5875 calls) cegterg:upda : 1.00s CPU 2.39s WALL ( 5875 calls) cegterg:last : 0.74s CPU 1.36s WALL ( 2163 calls) Called by h_psi: h_psi:vloc : 168.08s CPU 170.43s WALL ( 7955 calls) h_psi:vnl : 6.06s CPU 7.53s WALL ( 7955 calls) add_vuspsi : 2.56s CPU 3.05s WALL ( 7955 calls) General routines calbec : 4.53s CPU 5.67s WALL ( 9905 calls) fft : 0.38s CPU 0.41s WALL ( 480 calls) ffts : 0.04s CPU 0.04s WALL ( 124 calls) fftw : 192.82s CPU 190.93s WALL ( 1078584 calls) interpolate : 0.12s CPU 0.12s WALL ( 124 calls) Parallel routines fft_scatter : 164.08s CPU 123.35s WALL ( 1079188 calls) PWSCF : 4m27.18s CPU 4m33.92s WALL This run was terminated on: 16:27:59 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=