Program PWSCF v.5.1.1 starts on 26Aug2015 at 14:58:24 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 17 11 3 324 176 29 Max 18 12 4 328 184 33 Sum 823 559 169 15593 8657 1471 bravais-lattice index = 14 lattice parameter (alat) = 6.1066 a.u. unit-cell volume = 161.0220 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 321.0000 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)= 6.106608 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Re read from file: /home/autes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Re 15.00 186.20700 Re( 1.00) N 5.00 14.00670 N( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 116 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010000 k( 2) = ( 0.0000000 0.0000000 0.1224745), wk = 0.0020000 k( 3) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0020000 k( 4) = ( 0.0000000 0.0000000 0.3674235), wk = 0.0020000 k( 5) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0020000 k( 6) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0010000 k( 7) = ( 0.0000000 0.1154701 -0.0408248), wk = 0.0060000 k( 8) = ( 0.0000000 0.1154701 0.0816497), wk = 0.0060000 k( 9) = ( 0.0000000 0.1154701 0.2041241), wk = 0.0060000 k( 10) = ( 0.0000000 0.1154701 0.3265986), wk = 0.0060000 k( 11) = ( 0.0000000 0.1154701 0.4490731), wk = 0.0060000 k( 12) = ( 0.0000000 0.1154701 -0.6531973), wk = 0.0060000 k( 13) = ( 0.0000000 0.1154701 -0.5307228), wk = 0.0060000 k( 14) = ( 0.0000000 0.1154701 -0.4082483), wk = 0.0060000 k( 15) = ( 0.0000000 0.1154701 -0.2857738), wk = 0.0060000 k( 16) = ( 0.0000000 0.1154701 -0.1632993), wk = 0.0060000 k( 17) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0060000 k( 18) = ( 0.0000000 0.2309401 0.0408248), wk = 0.0060000 k( 19) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0060000 k( 20) = ( 0.0000000 0.2309401 0.2857738), wk = 0.0060000 k( 21) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0060000 k( 22) = ( 0.0000000 0.2309401 -0.6940221), wk = 0.0060000 k( 23) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0060000 k( 24) = ( 0.0000000 0.2309401 -0.4490731), wk = 0.0060000 k( 25) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0060000 k( 26) = ( 0.0000000 0.2309401 -0.2041241), wk = 0.0060000 k( 27) = ( 0.0000000 0.3464102 -0.1224745), wk = 0.0060000 k( 28) = ( 0.0000000 0.3464102 0.0000000), wk = 0.0060000 k( 29) = ( 0.0000000 0.3464102 0.1224745), wk = 0.0060000 k( 30) = ( 0.0000000 0.3464102 0.2449490), wk = 0.0060000 k( 31) = ( 0.0000000 0.3464102 0.3674235), wk = 0.0060000 k( 32) = ( 0.0000000 0.3464102 -0.7348469), wk = 0.0060000 k( 33) = ( 0.0000000 0.3464102 -0.6123724), wk = 0.0060000 k( 34) = ( 0.0000000 0.3464102 -0.4898979), wk = 0.0060000 k( 35) = ( 0.0000000 0.3464102 -0.3674235), wk = 0.0060000 k( 36) = ( 0.0000000 0.3464102 -0.2449490), wk = 0.0060000 k( 37) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0060000 k( 38) = ( 0.0000000 0.4618802 -0.0408248), wk = 0.0060000 k( 39) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0060000 k( 40) = ( 0.0000000 0.4618802 0.2041241), wk = 0.0060000 k( 41) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0060000 k( 42) = ( 0.0000000 0.4618802 -0.7756718), wk = 0.0060000 k( 43) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0060000 k( 44) = ( 0.0000000 0.4618802 -0.5307228), wk = 0.0060000 k( 45) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0060000 k( 46) = ( 0.0000000 0.4618802 -0.2857738), wk = 0.0060000 k( 47) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0030000 k( 48) = ( 0.0000000 -0.5773503 0.3265986), wk = 0.0060000 k( 49) = ( 0.0000000 -0.5773503 0.4490731), wk = 0.0060000 k( 50) = ( 0.0000000 -0.5773503 0.5715476), wk = 0.0060000 k( 51) = ( 0.0000000 -0.5773503 0.6940221), wk = 0.0060000 k( 52) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0030000 k( 53) = ( 0.1000000 0.1732051 -0.1224745), wk = 0.0120000 k( 54) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0060000 k( 55) = ( 0.1000000 0.1732051 0.2449490), wk = 0.0120000 k( 56) = ( 0.1000000 0.1732051 0.3674235), wk = 0.0120000 k( 57) = ( 0.1000000 0.1732051 -0.7348469), wk = 0.0120000 k( 58) = ( 0.1000000 0.1732051 -0.6123724), wk = 0.0060000 k( 59) = ( 0.1000000 0.2886751 -0.1632993), wk = 0.0120000 k( 60) = ( 0.1000000 0.2886751 -0.0408248), wk = 0.0120000 k( 61) = ( 0.1000000 0.2886751 0.0816497), wk = 0.0120000 k( 62) = ( 0.1000000 0.2886751 0.2041241), wk = 0.0120000 k( 63) = ( 0.1000000 0.2886751 0.3265986), wk = 0.0120000 k( 64) = ( 0.1000000 0.2886751 -0.7756718), wk = 0.0120000 k( 65) = ( 0.1000000 0.2886751 -0.6531973), wk = 0.0120000 k( 66) = ( 0.1000000 0.2886751 -0.5307228), wk = 0.0120000 k( 67) = ( 0.1000000 0.2886751 -0.4082483), wk = 0.0120000 k( 68) = ( 0.1000000 0.2886751 -0.2857738), wk = 0.0120000 k( 69) = ( 0.1000000 0.4041452 -0.2041241), wk = 0.0120000 k( 70) = ( 0.1000000 0.4041452 -0.0816497), wk = 0.0120000 k( 71) = ( 0.1000000 0.4041452 0.0408248), wk = 0.0120000 k( 72) = ( 0.1000000 0.4041452 0.1632993), wk = 0.0120000 k( 73) = ( 0.1000000 0.4041452 0.2857738), wk = 0.0120000 k( 74) = ( 0.1000000 0.4041452 -0.8164966), wk = 0.0120000 k( 75) = ( 0.1000000 0.4041452 -0.6940221), wk = 0.0120000 k( 76) = ( 0.1000000 0.4041452 -0.5715476), wk = 0.0120000 k( 77) = ( 0.1000000 0.4041452 -0.4490731), wk = 0.0120000 k( 78) = ( 0.1000000 0.4041452 -0.3265986), wk = 0.0120000 k( 79) = ( 0.1000000 -0.6350853 0.1632993), wk = 0.0120000 k( 80) = ( 0.1000000 -0.6350853 0.2857738), wk = 0.0120000 k( 81) = ( 0.1000000 -0.6350853 0.4082483), wk = 0.0120000 k( 82) = ( 0.1000000 -0.6350853 0.5307228), wk = 0.0120000 k( 83) = ( 0.1000000 -0.6350853 0.6531973), wk = 0.0120000 k( 84) = ( 0.1000000 -0.6350853 -0.4490731), wk = 0.0120000 k( 85) = ( 0.1000000 -0.6350853 -0.3265986), wk = 0.0120000 k( 86) = ( 0.1000000 -0.6350853 -0.2041241), wk = 0.0120000 k( 87) = ( 0.1000000 -0.6350853 -0.0816497), wk = 0.0120000 k( 88) = ( 0.1000000 -0.6350853 0.0408248), wk = 0.0120000 k( 89) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0120000 k( 90) = ( 0.2000000 0.3464102 -0.1224745), wk = 0.0120000 k( 91) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0060000 k( 92) = ( 0.2000000 0.3464102 -0.8573214), wk = 0.0120000 k( 93) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0120000 k( 94) = ( 0.2000000 0.3464102 -0.6123724), wk = 0.0060000 k( 95) = ( 0.2000000 -0.6928203 0.1224745), wk = 0.0120000 k( 96) = ( 0.2000000 -0.6928203 0.2449490), wk = 0.0120000 k( 97) = ( 0.2000000 -0.6928203 0.3674235), wk = 0.0120000 k( 98) = ( 0.2000000 -0.6928203 0.4898979), wk = 0.0120000 k( 99) = ( 0.2000000 -0.6928203 0.6123724), wk = 0.0120000 k( 100) = ( 0.2000000 -0.6928203 -0.4898979), wk = 0.0120000 k( 101) = ( 0.2000000 -0.6928203 -0.3674235), wk = 0.0120000 k( 102) = ( 0.2000000 -0.6928203 -0.2449490), wk = 0.0120000 k( 103) = ( 0.2000000 -0.6928203 -0.1224745), wk = 0.0120000 k( 104) = ( 0.2000000 -0.6928203 0.0000000), wk = 0.0120000 k( 105) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0120000 k( 106) = ( 0.2000000 -0.5773503 0.2041241), wk = 0.0060000 k( 107) = ( 0.2000000 -0.5773503 0.4490731), wk = 0.0120000 k( 108) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0120000 k( 109) = ( 0.2000000 -0.5773503 -0.5307228), wk = 0.0120000 k( 110) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0060000 k( 111) = ( 0.3000000 -0.6350853 0.0408248), wk = 0.0120000 k( 112) = ( 0.3000000 -0.6350853 0.1632993), wk = 0.0120000 k( 113) = ( 0.3000000 -0.6350853 0.2857738), wk = 0.0120000 k( 114) = ( 0.3000000 -0.6350853 0.4082483), wk = 0.0060000 k( 115) = ( 0.3000000 -0.6350853 -0.3265986), wk = 0.0120000 k( 116) = ( 0.3000000 -0.6350853 -0.2041241), wk = 0.0060000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010000 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0020000 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0020000 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0020000 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0020000 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0010000 k( 7) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0060000 k( 8) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0060000 k( 9) = ( 0.0000000 0.1000000 0.2000000), wk = 0.0060000 k( 10) = ( 0.0000000 0.1000000 0.3000000), wk = 0.0060000 k( 11) = ( 0.0000000 0.1000000 0.4000000), wk = 0.0060000 k( 12) = ( 0.0000000 0.1000000 -0.5000000), wk = 0.0060000 k( 13) = ( 0.0000000 0.1000000 -0.4000000), wk = 0.0060000 k( 14) = ( 0.0000000 0.1000000 -0.3000000), wk = 0.0060000 k( 15) = ( 0.0000000 0.1000000 -0.2000000), wk = 0.0060000 k( 16) = ( 0.0000000 0.1000000 -0.1000000), wk = 0.0060000 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0060000 k( 18) = ( 0.0000000 0.2000000 0.1000000), wk = 0.0060000 k( 19) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0060000 k( 20) = ( 0.0000000 0.2000000 0.3000000), wk = 0.0060000 k( 21) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0060000 k( 22) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0060000 k( 23) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0060000 k( 24) = ( 0.0000000 0.2000000 -0.3000000), wk = 0.0060000 k( 25) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0060000 k( 26) = ( 0.0000000 0.2000000 -0.1000000), wk = 0.0060000 k( 27) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0060000 k( 28) = ( 0.0000000 0.3000000 0.1000000), wk = 0.0060000 k( 29) = ( 0.0000000 0.3000000 0.2000000), wk = 0.0060000 k( 30) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0060000 k( 31) = ( 0.0000000 0.3000000 0.4000000), wk = 0.0060000 k( 32) = ( 0.0000000 0.3000000 -0.5000000), wk = 0.0060000 k( 33) = ( 0.0000000 0.3000000 -0.4000000), wk = 0.0060000 k( 34) = ( 0.0000000 0.3000000 -0.3000000), wk = 0.0060000 k( 35) = ( 0.0000000 0.3000000 -0.2000000), wk = 0.0060000 k( 36) = ( 0.0000000 0.3000000 -0.1000000), wk = 0.0060000 k( 37) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0060000 k( 38) = ( 0.0000000 0.4000000 0.1000000), wk = 0.0060000 k( 39) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0060000 k( 40) = ( 0.0000000 0.4000000 0.3000000), wk = 0.0060000 k( 41) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0060000 k( 42) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0060000 k( 43) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0060000 k( 44) = ( 0.0000000 0.4000000 -0.3000000), wk = 0.0060000 k( 45) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0060000 k( 46) = ( 0.0000000 0.4000000 -0.1000000), wk = 0.0060000 k( 47) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0030000 k( 48) = ( 0.0000000 -0.5000000 0.1000000), wk = 0.0060000 k( 49) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0060000 k( 50) = ( 0.0000000 -0.5000000 0.3000000), wk = 0.0060000 k( 51) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0060000 k( 52) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0030000 k( 53) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0120000 k( 54) = ( 0.1000000 0.2000000 0.1000000), wk = 0.0060000 k( 55) = ( 0.1000000 0.2000000 0.3000000), wk = 0.0120000 k( 56) = ( 0.1000000 0.2000000 0.4000000), wk = 0.0120000 k( 57) = ( 0.1000000 0.2000000 -0.5000000), wk = 0.0120000 k( 58) = ( 0.1000000 0.2000000 -0.4000000), wk = 0.0060000 k( 59) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0120000 k( 60) = ( 0.1000000 0.3000000 0.1000000), wk = 0.0120000 k( 61) = ( 0.1000000 0.3000000 0.2000000), wk = 0.0120000 k( 62) = ( 0.1000000 0.3000000 0.3000000), wk = 0.0120000 k( 63) = ( 0.1000000 0.3000000 0.4000000), wk = 0.0120000 k( 64) = ( 0.1000000 0.3000000 -0.5000000), wk = 0.0120000 k( 65) = ( 0.1000000 0.3000000 -0.4000000), wk = 0.0120000 k( 66) = ( 0.1000000 0.3000000 -0.3000000), wk = 0.0120000 k( 67) = ( 0.1000000 0.3000000 -0.2000000), wk = 0.0120000 k( 68) = ( 0.1000000 0.3000000 -0.1000000), wk = 0.0120000 k( 69) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0120000 k( 70) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0120000 k( 71) = ( 0.1000000 0.4000000 0.2000000), wk = 0.0120000 k( 72) = ( 0.1000000 0.4000000 0.3000000), wk = 0.0120000 k( 73) = ( 0.1000000 0.4000000 0.4000000), wk = 0.0120000 k( 74) = ( 0.1000000 0.4000000 -0.5000000), wk = 0.0120000 k( 75) = ( 0.1000000 0.4000000 -0.4000000), wk = 0.0120000 k( 76) = ( 0.1000000 0.4000000 -0.3000000), wk = 0.0120000 k( 77) = ( 0.1000000 0.4000000 -0.2000000), wk = 0.0120000 k( 78) = ( 0.1000000 0.4000000 -0.1000000), wk = 0.0120000 k( 79) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0120000 k( 80) = ( 0.1000000 -0.5000000 0.1000000), wk = 0.0120000 k( 81) = ( 0.1000000 -0.5000000 0.2000000), wk = 0.0120000 k( 82) = ( 0.1000000 -0.5000000 0.3000000), wk = 0.0120000 k( 83) = ( 0.1000000 -0.5000000 0.4000000), wk = 0.0120000 k( 84) = ( 0.1000000 -0.5000000 -0.5000000), wk = 0.0120000 k( 85) = ( 0.1000000 -0.5000000 -0.4000000), wk = 0.0120000 k( 86) = ( 0.1000000 -0.5000000 -0.3000000), wk = 0.0120000 k( 87) = ( 0.1000000 -0.5000000 -0.2000000), wk = 0.0120000 k( 88) = ( 0.1000000 -0.5000000 -0.1000000), wk = 0.0120000 k( 89) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0120000 k( 90) = ( 0.2000000 0.4000000 0.1000000), wk = 0.0120000 k( 91) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0060000 k( 92) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0120000 k( 93) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0120000 k( 94) = ( 0.2000000 0.4000000 -0.3000000), wk = 0.0060000 k( 95) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0120000 k( 96) = ( 0.2000000 -0.5000000 0.1000000), wk = 0.0120000 k( 97) = ( 0.2000000 -0.5000000 0.2000000), wk = 0.0120000 k( 98) = ( 0.2000000 -0.5000000 0.3000000), wk = 0.0120000 k( 99) = ( 0.2000000 -0.5000000 0.4000000), wk = 0.0120000 k( 100) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0120000 k( 101) = ( 0.2000000 -0.5000000 -0.4000000), wk = 0.0120000 k( 102) = ( 0.2000000 -0.5000000 -0.3000000), wk = 0.0120000 k( 103) = ( 0.2000000 -0.5000000 -0.2000000), wk = 0.0120000 k( 104) = ( 0.2000000 -0.5000000 -0.1000000), wk = 0.0120000 k( 105) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0120000 k( 106) = ( 0.2000000 -0.4000000 0.1000000), wk = 0.0060000 k( 107) = ( 0.2000000 -0.4000000 0.3000000), wk = 0.0120000 k( 108) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0120000 k( 109) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0120000 k( 110) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0060000 k( 111) = ( 0.3000000 -0.4000000 0.0000000), wk = 0.0120000 k( 112) = ( 0.3000000 -0.4000000 0.1000000), wk = 0.0120000 k( 113) = ( 0.3000000 -0.4000000 0.2000000), wk = 0.0120000 k( 114) = ( 0.3000000 -0.4000000 0.3000000), wk = 0.0060000 k( 115) = ( 0.3000000 -0.4000000 -0.3000000), wk = 0.0120000 k( 116) = ( 0.3000000 -0.4000000 -0.2000000), wk = 0.0060000 Dense grid: 15593 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 8657 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 54, 28) NL pseudopotentials 0.02 Mb ( 27, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 325) G-vector shells 0.00 Mb ( 144) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 54, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.04 Mb ( 48, 2, 28) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 19.99968, renormalised to 20.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 53.0 secs per-process dynamical memory: 27.1 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 62.9 secs total energy = -198.72106372 Ry Harris-Foulkes estimate = -198.94132281 Ry estimated scf accuracy < 0.50215867 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-03, avg # of iterations = 1.8 total cpu time spent up to now is 68.7 secs total energy = -198.82542073 Ry Harris-Foulkes estimate = -198.83297804 Ry estimated scf accuracy < 0.02750629 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 1.4 total cpu time spent up to now is 73.8 secs total energy = -198.82731456 Ry Harris-Foulkes estimate = -198.82847140 Ry estimated scf accuracy < 0.00563521 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-05, avg # of iterations = 2.0 total cpu time spent up to now is 79.2 secs total energy = -198.82772913 Ry Harris-Foulkes estimate = -198.82791448 Ry estimated scf accuracy < 0.00041553 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-06, avg # of iterations = 2.4 total cpu time spent up to now is 85.6 secs total energy = -198.82781738 Ry Harris-Foulkes estimate = -198.82784152 Ry estimated scf accuracy < 0.00014650 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.33E-07, avg # of iterations = 1.8 total cpu time spent up to now is 90.8 secs total energy = -198.82783139 Ry Harris-Foulkes estimate = -198.82783135 Ry estimated scf accuracy < 0.00000316 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 2.3 total cpu time spent up to now is 97.2 secs total energy = -198.82783086 Ry Harris-Foulkes estimate = -198.82783267 Ry estimated scf accuracy < 0.00000382 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 2.0 total cpu time spent up to now is 102.8 secs total energy = -198.82783165 Ry Harris-Foulkes estimate = -198.82783166 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 2.0 total cpu time spent up to now is 109.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev): -61.8634 -61.8634 -31.7797 -31.7797 -20.8427 -20.8427 -20.8427 -20.8427 0.4501 0.4501 10.7519 10.7519 10.7519 10.7519 10.8907 10.8907 17.6213 17.6213 17.6213 17.6213 18.0311 18.0311 23.8098 23.8098 23.8098 23.8098 24.1348 24.1348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1225 ( 1067 PWs) bands (ev): -61.8620 -61.8620 -31.7860 -31.7860 -20.8726 -20.8726 -20.8485 -20.8485 0.5846 0.5846 10.6269 10.6269 10.8185 10.8609 10.9528 10.9528 17.4358 17.5078 17.5078 17.6314 18.5470 18.5470 23.5567 23.5567 23.7596 24.0167 24.1534 24.1534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 1077 PWs) bands (ev): -61.8585 -61.8585 -31.8029 -31.8029 -20.9503 -20.9503 -20.8638 -20.8638 0.9282 0.9282 10.4060 10.4060 11.0157 11.0912 11.1697 11.1697 17.2735 17.3456 17.3456 17.6003 19.6352 19.6352 22.9406 22.9406 23.6410 24.0489 24.0489 24.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674 ( 1083 PWs) bands (ev): -61.8542 -61.8542 -31.8237 -31.8237 -21.0441 -21.0441 -20.8827 -20.8827 1.3277 1.3277 10.4410 10.4410 11.2324 11.3146 11.4103 11.4103 17.4199 17.4199 17.4290 17.8054 19.8331 19.8331 22.9352 22.9352 23.0803 23.4194 23.4194 23.5362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4899 ( 1083 PWs) bands (ev): -61.8505 -61.8505 -31.8404 -31.8404 -21.1185 -21.1185 -20.8976 -20.8976 1.6210 1.6210 10.7717 10.7717 11.3789 11.4315 11.5707 11.5707 17.7362 17.7362 17.9772 18.2858 18.9021 18.9021 22.2067 22.4368 22.4368 22.5543 23.1957 23.1957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1068 PWs) bands (ev): -61.8490 -61.8490 -31.8467 -31.8467 -21.1463 -21.1463 -20.9032 -20.9032 1.7241 1.7241 10.9971 10.9971 11.4432 11.4432 11.6288 11.6288 17.7641 17.7641 18.4970 18.4970 18.5929 18.5929 21.8389 21.8389 21.9008 21.9008 23.1344 23.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8489 0.8489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0408 ( 1067 PWs) bands (ev): -61.8620 -61.8620 -31.7860 -31.7860 -20.8726 -20.8726 -20.8485 -20.8485 0.5846 0.5846 10.6269 10.6269 10.8185 10.8609 10.9528 10.9528 17.4358 17.5078 17.5078 17.6314 18.5470 18.5470 23.5567 23.5567 23.7596 24.0167 24.1534 24.1534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.0816 ( 1074 PWs) bands (ev): -61.8616 -61.8616 -31.7882 -31.7882 -20.8758 -20.8758 -20.8574 -20.8574 0.6296 0.6296 10.5042 10.5042 10.9061 10.9061 11.0313 11.0313 17.1996 17.1996 17.7536 17.7536 18.7309 18.7309 23.6058 23.6058 23.8252 23.8252 24.0887 24.0887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.2041 ( 1062 PWs) bands (ev): -61.8586 -61.8586 -31.8020 -31.8008 -20.9370 -20.9321 -20.8721 -20.8719 0.8919 0.9166 10.2588 10.2938 11.0635 11.1365 11.2308 11.2674 16.8246 16.8915 17.7733 17.8687 19.6710 19.6727 22.9783 23.2304 23.5371 23.7351 23.9809 24.2600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155 0.3266 ( 1082 PWs) bands (ev): -61.8547 -61.8547 -31.8226 -31.8193 -21.0274 -21.0147 -20.8918 -20.8915 1.2523 1.3198 10.2399 10.2692 11.2420 11.3768 11.4795 11.5175 16.7581 16.8508 17.8774 18.0283 20.0972 20.1507 22.6987 22.8194 23.0869 23.2069 23.7047 24.1303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155 0.4491 ( 1080 PWs) bands (ev): -61.8508 -61.8508 -31.8416 -31.8363 -21.1100 -21.0891 -20.9100 -20.9099 1.5566 1.6688 10.5625 10.5701 11.3603 11.5140 11.6579 11.6818 17.1232 17.2294 18.1662 18.3041 19.0780 19.1170 22.1964 22.2899 22.8177 23.1270 23.6754 23.7422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.6532 ( 1086 PWs) bands (ev): -61.8487 -61.8487 -31.8522 -31.8456 -21.1549 -21.1285 -20.9206 -20.9197 1.7049 1.8449 10.9612 10.9827 11.3900 11.5161 11.7208 11.7243 17.3177 17.6118 18.1542 18.3554 18.5687 18.6319 21.7779 21.8392 22.0890 22.4089 23.6783 23.7296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9709 0.2422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.5307 ( 1082 PWs) bands (ev): -61.8491 -61.8491 -31.8500 -31.8434 -21.1462 -21.1189 -20.9188 -20.9171 1.6708 1.8108 10.9148 10.9809 11.3975 11.4153 11.6647 11.6784 17.4755 17.5592 18.1503 18.1922 18.4479 18.8173 21.8134 21.9902 22.3974 22.6244 23.6739 23.7383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.4082 ( 1083 PWs) bands (ev): -61.8520 -61.8520 -31.8361 -31.8308 -21.0873 -21.0643 -20.9052 -20.9030 1.4592 1.5709 10.5233 10.5545 11.3226 11.3883 11.5101 11.5766 17.0519 17.2472 17.9955 18.1882 19.3156 19.3685 22.4392 22.4486 23.3069 23.4754 23.5282 23.6700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.2858 ( 1073 PWs) bands (ev): -61.8561 -61.8561 -31.8157 -31.8124 -20.9998 -20.9847 -20.8839 -20.8819 1.1192 1.1858 10.3188 10.3372 11.1346 11.2519 11.2820 11.3989 16.8723 17.0735 17.6435 17.8884 20.0471 20.0879 22.4335 22.7578 23.4411 23.4588 24.0809 24.2515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.1633 ( 1069 PWs) bands (ev): -61.8599 -61.8599 -31.7965 -31.7953 -20.9172 -20.9112 -20.8622 -20.8612 0.7770 0.8014 10.4144 10.4624 10.9286 11.0125 11.0700 11.1573 17.0892 17.2525 17.5477 17.7381 19.2702 19.2706 23.0534 23.4186 23.6677 23.6768 24.2422 24.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 1077 PWs) bands (ev): -61.8585 -61.8585 -31.8029 -31.8029 -20.9503 -20.9503 -20.8638 -20.8638 0.9282 0.9282 10.4060 10.4060 11.0157 11.0912 11.1697 11.1697 17.2735 17.3456 17.3456 17.6003 19.6352 19.6352 22.9406 22.9406 23.6410 24.0489 24.0489 24.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309 0.0408 ( 1062 PWs) bands (ev): -61.8586 -61.8586 -31.8020 -31.8008 -20.9370 -20.9321 -20.8721 -20.8719 0.8919 0.9166 10.2588 10.2938 11.0635 11.1365 11.2308 11.2674 16.8246 16.8915 17.7733 17.8687 19.6710 19.6727 22.9783 23.2304 23.5371 23.7351 23.9809 24.2600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309 0.1633 ( 1070 PWs) bands (ev): -61.8568 -61.8568 -31.8104 -31.8104 -20.9607 -20.9607 -20.8955 -20.8955 1.0900 1.0900 9.9833 9.9833 11.3538 11.3538 11.5335 11.5335 16.2979 16.2979 18.0947 18.0947 20.3987 20.3987 22.9995 22.9995 23.3925 23.3925 23.7196 23.7196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309 0.2858 ( 1073 PWs) bands (ev): -61.8534 -61.8534 -31.8279 -31.8247 -21.0308 -21.0177 -20.9184 -20.9183 1.3692 1.4376 9.8726 9.8822 11.5753 11.6716 11.8319 11.8595 16.0245 16.0676 18.2681 18.3227 20.6848 20.7733 22.6187 22.6491 22.8748 22.9858 23.4489 23.7934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309 0.4082 ( 1078 PWs) bands (ev): -61.8499 -61.8499 -31.8467 -31.8393 -21.1059 -21.0754 -20.9428 -20.9410 1.6319 1.7890 10.1093 10.1135 11.6716 11.8656 12.0535 12.0574 16.2730 16.3285 18.4654 18.4933 19.3167 19.4309 21.9645 21.9730 22.8893 23.3607 24.1941 24.2822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.6940 ( 1086 PWs) bands (ev): -61.8475 -61.8475 -31.8594 -31.8488 -21.1563 -21.1093 -20.9622 -20.9564 1.7837 2.0134 10.5753 10.5974 11.6462 11.9053 12.0921 12.1313 16.4408 16.6340 18.1306 18.2997 18.6468 18.6959 21.5959 21.7349 22.3326 22.8180 24.9827 25.0670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0970 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 1080 PWs) bands (ev): -61.8472 -61.8472 -31.8613 -31.8494 -21.1648 -21.1087 -20.9676 -20.9574 1.7908 2.0481 10.9672 11.0028 11.4075 11.6645 11.9823 12.0467 16.4231 16.7539 17.6106 17.9499 18.8047 18.9961 21.5836 22.0571 22.2722 22.5819 25.0726 25.1831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.4491 ( 1076 PWs) bands (ev): -61.8491 -61.8491 -31.8517 -31.8411 -21.1304 -21.0774 -20.9534 -20.9416 1.6538 1.8825 10.8175 10.9338 11.2499 11.3263 11.7933 11.8336 16.9139 17.0559 17.6795 17.9129 18.7064 19.1292 21.8191 22.1353 23.1278 23.4768 24.5993 24.7601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 1079 PWs) bands (ev): -61.8526 -61.8526 -31.8344 -31.8270 -21.0674 -21.0306 -20.9211 -20.9132 1.4016 1.5561 10.4172 10.4624 11.3051 11.3353 11.5408 11.5891 16.6873 16.9273 18.0592 18.2360 19.4702 19.5518 22.3606 22.4101 23.5652 23.7023 23.8716 24.1037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.2041 ( 1073 PWs) bands (ev): -61.8561 -61.8561 -31.8157 -31.8124 -20.9998 -20.9847 -20.8839 -20.8819 1.1192 1.1858 10.3188 10.3372 11.1346 11.2519 11.2820 11.3989 16.8723 17.0735 17.6435 17.8884 20.0471 20.0879 22.4335 22.7578 23.4411 23.4588 24.0809 24.2515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.1225 ( 1083 PWs) bands (ev): -61.8542 -61.8542 -31.8237 -31.8237 -21.0441 -21.0441 -20.8827 -20.8827 1.3277 1.3277 10.4410 10.4410 11.2324 11.3146 11.4103 11.4103 17.4199 17.4199 17.4290 17.8054 19.8331 19.8331 22.9352 22.9352 23.0803 23.4194 23.4194 23.5362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464 0.0000 ( 1082 PWs) bands (ev): -61.8547 -61.8547 -31.8226 -31.8193 -21.0274 -21.0147 -20.8918 -20.8915 1.2523 1.3198 10.2399 10.2692 11.2420 11.3768 11.4795 11.5175 16.7581 16.8508 17.8774 18.0283 20.0972 20.1507 22.6987 22.8194 23.0869 23.2069 23.7047 24.1303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464 0.1225 ( 1073 PWs) bands (ev): -61.8534 -61.8534 -31.8279 -31.8247 -21.0308 -21.0177 -20.9184 -20.9183 1.3692 1.4376 9.8726 9.8822 11.5753 11.6716 11.8319 11.8595 16.0245 16.0676 18.2681 18.3227 20.6848 20.7733 22.6187 22.6491 22.8748 22.9858 23.4489 23.7934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464 0.2449 ( 1078 PWs) bands (ev): -61.8510 -61.8510 -31.8378 -31.8378 -21.0621 -21.0621 -20.9428 -20.9428 1.6267 1.6267 9.6275 9.6275 12.0294 12.0294 12.2849 12.2849 15.5357 15.5357 18.5526 18.5526 21.0698 21.0698 22.1097 22.1097 22.3346 22.3346 23.7605 23.7605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.3674 ( 1065 PWs) bands (ev): -61.8480 -61.8480 -31.8534 -31.8481 -21.1196 -21.0980 -20.9667 -20.9658 1.8073 1.9227 9.6827 9.6943 12.2422 12.3523 12.5912 12.6021 15.5833 15.5843 18.7031 18.7406 19.6133 19.8197 21.4623 21.4744 22.0652 22.4238 24.9385 25.0326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.7348 ( 1074 PWs) bands (ev): -61.8459 -61.8459 -31.8659 -31.8552 -21.1616 -21.1128 -20.9945 -20.9868 1.9152 2.1477 10.0382 10.0663 12.2547 12.4767 12.6828 12.6984 15.7251 15.7694 18.3023 18.3249 18.7848 18.8545 21.1785 21.3159 21.9653 22.4190 26.3344 26.4421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.6124 ( 1091 PWs) bands (ev): -61.8455 -61.8455 -31.8703 -31.8564 -21.1758 -21.1008 -21.0154 -20.9939 1.9224 2.2271 10.5102 10.5529 12.0521 12.3919 12.5048 12.5718 15.3612 15.6139 17.7539 18.1328 18.8863 18.9024 21.3149 21.7371 22.1102 22.2378 27.0127 27.1334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.4899 ( 1081 PWs) bands (ev): -61.8466 -61.8466 -31.8648 -31.8508 -21.1628 -21.0841 -21.0028 -20.9777 1.8278 2.1315 10.9191 10.9663 11.4475 11.7527 12.1405 12.2326 16.0076 16.3476 17.2022 17.5683 19.1869 19.3972 21.2852 21.8793 22.5505 22.9753 26.2393 26.4567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.3674 ( 1076 PWs) bands (ev): -61.8491 -61.8491 -31.8517 -31.8411 -21.1304 -21.0774 -20.9534 -20.9416 1.6538 1.8825 10.8175 10.9338 11.2499 11.3263 11.7933 11.8336 16.9139 17.0559 17.6795 17.9129 18.7064 19.1292 21.8191 22.1353 23.1278 23.4768 24.5993 24.7601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.2449 ( 1083 PWs) bands (ev): -61.8520 -61.8520 -31.8361 -31.8308 -21.0873 -21.0643 -20.9052 -20.9030 1.4592 1.5709 10.5233 10.5545 11.3226 11.3883 11.5101 11.5766 17.0519 17.2472 17.9955 18.1882 19.3156 19.3685 22.4392 22.4486 23.3069 23.4754 23.5282 23.6700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.1633 ( 1083 PWs) bands (ev): -61.8505 -61.8505 -31.8404 -31.8404 -21.1185 -21.1185 -20.8976 -20.8976 1.6210 1.6210 10.7717 10.7717 11.3789 11.4315 11.5707 11.5707 17.7362 17.7362 17.9772 18.2858 18.9021 18.9021 22.2067 22.4368 22.4368 22.5543 23.1957 23.1957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0408 ( 1080 PWs) bands (ev): -61.8508 -61.8508 -31.8416 -31.8363 -21.1100 -21.0891 -20.9100 -20.9099 1.5566 1.6688 10.5625 10.5701 11.3603 11.5140 11.6579 11.6818 17.1232 17.2294 18.1662 18.3041 19.0780 19.1170 22.1964 22.2899 22.8177 23.1270 23.6754 23.7422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619 0.0816 ( 1078 PWs) bands (ev): -61.8499 -61.8499 -31.8467 -31.8393 -21.1059 -21.0754 -20.9428 -20.9410 1.6319 1.7890 10.1093 10.1135 11.6716 11.8656 12.0535 12.0574 16.2730 16.3285 18.4654 18.4933 19.3167 19.4309 21.9645 21.9730 22.8893 23.3607 24.1941 24.2822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2041 ( 1065 PWs) bands (ev): -61.8480 -61.8480 -31.8534 -31.8481 -21.1196 -21.0980 -20.9667 -20.9658 1.8073 1.9227 9.6827 9.6943 12.2422 12.3523 12.5912 12.6021 15.5833 15.5843 18.7031 18.7406 19.6133 19.8197 21.4623 21.4744 22.0652 22.4238 24.9385 25.0326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 1082 PWs) bands (ev): -61.8462 -61.8462 -31.8598 -31.8598 -21.1418 -21.1418 -20.9805 -20.9805 2.0177 2.0177 9.5158 9.5158 12.7372 12.7372 13.0625 13.0625 15.3565 15.3565 18.9447 18.9447 19.6271 19.6271 20.8717 20.8717 21.0814 21.0814 26.1931 26.1931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.7757 ( 1080 PWs) bands (ev): -61.8448 -61.8448 -31.8693 -31.8627 -21.1731 -21.1461 -20.9972 -20.9956 2.0501 2.1946 9.6424 9.6602 12.8468 12.9252 13.2139 13.2380 15.4290 15.5005 18.4309 18.6182 18.9765 19.0969 20.5713 20.5969 21.1121 21.3070 27.6042 27.6664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 1091 PWs) bands (ev): -61.8446 -61.8446 -31.8733 -31.8614 -21.1816 -21.1240 -21.0175 -21.0056 2.0163 2.2777 10.0177 10.0502 12.6507 12.8160 13.0470 13.1239 15.1393 15.2315 18.1375 18.3334 18.7018 18.7414 20.9340 21.0658 21.6390 21.7875 28.7358 28.7553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.5307 ( 1091 PWs) bands (ev): -61.8455 -61.8455 -31.8703 -31.8564 -21.1758 -21.1008 -21.0154 -20.9939 1.9224 2.2271 10.5102 10.5529 12.0521 12.3919 12.5048 12.5718 15.3612 15.6139 17.7539 18.1328 18.8863 18.9024 21.3149 21.7371 22.1102 22.2378 27.0127 27.1334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.4082 ( 1080 PWs) bands (ev): -61.8472 -61.8472 -31.8613 -31.8494 -21.1648 -21.1087 -20.9676 -20.9574 1.7908 2.0481 10.9672 11.0028 11.4075 11.6645 11.9823 12.0467 16.4231 16.7539 17.6106 17.9499 18.8047 18.9961 21.5836 22.0571 22.2722 22.5819 25.0726 25.1831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.2858 ( 1082 PWs) bands (ev): -61.8491 -61.8491 -31.8500 -31.8434 -21.1462 -21.1189 -20.9188 -20.9171 1.6708 1.8108 10.9148 10.9809 11.3975 11.4153 11.6647 11.6784 17.4755 17.5592 18.1503 18.1922 18.4479 18.8173 21.8134 21.9902 22.3974 22.6244 23.6739 23.7383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1068 PWs) bands (ev): -61.8490 -61.8490 -31.8467 -31.8467 -21.1463 -21.1463 -20.9032 -20.9032 1.7241 1.7241 10.9971 10.9971 11.4432 11.4432 11.6288 11.6288 17.7641 17.7641 18.4970 18.4970 18.5929 18.5929 21.8389 21.8389 21.9008 21.9008 23.1344 23.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8489 0.8489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3266 ( 1086 PWs) bands (ev): -61.8487 -61.8487 -31.8522 -31.8456 -21.1549 -21.1285 -20.9206 -20.9197 1.7049 1.8449 10.9612 10.9827 11.3900 11.5161 11.7208 11.7243 17.3177 17.6118 18.1542 18.3554 18.5687 18.6319 21.7779 21.8392 22.0890 22.4089 23.6783 23.7296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9709 0.2422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4491 ( 1086 PWs) bands (ev): -61.8475 -61.8475 -31.8594 -31.8488 -21.1563 -21.1093 -20.9622 -20.9564 1.7837 2.0134 10.5753 10.5974 11.6462 11.9053 12.0921 12.1313 16.4408 16.6340 18.1306 18.2997 18.6468 18.6959 21.5959 21.7349 22.3326 22.8180 24.9827 25.0670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0970 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5715 ( 1074 PWs) bands (ev): -61.8459 -61.8459 -31.8659 -31.8552 -21.1616 -21.1128 -20.9945 -20.9868 1.9152 2.1477 10.0382 10.0663 12.2547 12.4767 12.6828 12.6984 15.7251 15.7694 18.3023 18.3249 18.7848 18.8545 21.1785 21.3159 21.9653 22.4190 26.3344 26.4421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.6940 ( 1080 PWs) bands (ev): -61.8448 -61.8448 -31.8693 -31.8627 -21.1731 -21.1461 -20.9972 -20.9956 2.0501 2.1946 9.6424 9.6602 12.8468 12.9252 13.2139 13.2380 15.4290 15.5005 18.4309 18.6182 18.9765 19.0969 20.5713 20.5969 21.1121 21.3070 27.6042 27.6664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1106 PWs) bands (ev): -61.8446 -61.8446 -31.8683 -31.8683 -21.1720 -21.1720 -20.9951 -20.9951 2.1531 2.1531 9.5055 9.5055 13.0733 13.0733 13.4266 13.4266 15.5171 15.5171 18.7713 18.7713 19.1035 19.1035 20.3184 20.3184 20.4847 20.4847 28.8231 28.8231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.1225 ( 1062 PWs) bands (ev): -61.8586 -61.8586 -31.8020 -31.8008 -20.9370 -20.9321 -20.8721 -20.8719 0.8919 0.9166 10.2588 10.2938 11.0635 11.1365 11.2308 11.2674 16.8246 16.8915 17.7733 17.8687 19.6710 19.6727 22.9783 23.2304 23.5371 23.7351 23.9809 24.2600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.1732-0.0000 ( 1069 PWs) bands (ev): -61.8599 -61.8599 -31.7965 -31.7953 -20.9172 -20.9112 -20.8622 -20.8612 0.7770 0.8014 10.4144 10.4624 10.9286 11.0125 11.0700 11.1573 17.0892 17.2525 17.5477 17.7381 19.2702 19.2706 23.0534 23.4186 23.6677 23.6768 24.2422 24.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.2449 ( 1074 PWs) bands (ev): -61.8556 -61.8556 -31.8179 -31.8143 -20.9991 -20.9829 -20.8976 -20.8940 1.1629 1.2346 10.1128 10.1437 11.2698 11.3701 11.4699 11.5425 16.4859 16.5935 17.9506 18.0816 20.3242 20.3703 22.4138 22.7762 23.1926 23.4266 23.9081 24.2003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.1732 0.3674 ( 1078 PWs) bands (ev): -61.8518 -61.8518 -31.8375 -31.8306 -21.0776 -21.0463 -20.9256 -20.9195 1.4705 1.6158 10.2472 10.3046 11.4037 11.4951 11.7563 11.7835 16.5223 16.6661 18.2251 18.3181 19.5370 19.6252 22.2914 22.4429 23.3865 23.5146 23.7795 23.9854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.1732-0.7348 ( 1084 PWs) bands (ev): -61.8487 -61.8487 -31.8535 -31.8438 -21.1407 -21.0979 -20.9466 -20.9399 1.6951 1.9024 10.6761 10.7794 11.3712 11.4753 11.9263 12.0166 16.8411 17.0246 17.8419 18.1832 18.6817 19.0008 21.6994 21.9862 22.7175 23.1353 24.4747 24.5748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.6124 ( 1084 PWs) bands (ev): -61.8475 -61.8475 -31.8595 -31.8488 -21.1646 -21.1175 -20.9543 -20.9477 1.7740 2.0049 11.0316 11.1300 11.3013 11.3374 11.9925 12.1171 16.6264 16.9601 17.8428 18.2181 18.6061 18.7609 21.7078 21.9629 22.3050 22.3395 24.6427 24.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6813 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.1633 ( 1082 PWs) bands (ev): -61.8547 -61.8547 -31.8226 -31.8193 -21.0274 -21.0147 -20.8918 -20.8915 1.2523 1.3198 10.2399 10.2692 11.2420 11.3768 11.4795 11.5175 16.7581 16.8508 17.8774 18.0283 20.0972 20.1507 22.6987 22.8194 23.0869 23.2069 23.7047 24.1303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.2887-0.0408 ( 1073 PWs) bands (ev): -61.8561 -61.8561 -31.8157 -31.8124 -20.9998 -20.9847 -20.8839 -20.8819 1.1192 1.1858 10.3188 10.3372 11.1346 11.2519 11.2820 11.3989 16.8723 17.0735 17.6435 17.8884 20.0471 20.0879 22.4335 22.7578 23.4411 23.4588 24.0809 24.2515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.2887 0.0816 ( 1074 PWs) bands (ev): -61.8556 -61.8556 -31.8179 -31.8143 -20.9991 -20.9829 -20.8976 -20.8940 1.1629 1.2346 10.1128 10.1437 11.2698 11.3701 11.4699 11.5425 16.4859 16.5935 17.9506 18.0816 20.3242 20.3703 22.4138 22.7762 23.1926 23.4266 23.9081 24.2003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.2887 0.2041 ( 1073 PWs) bands (ev): -61.8534 -61.8534 -31.8279 -31.8247 -21.0308 -21.0177 -20.9184 -20.9183 1.3692 1.4376 9.8726 9.8822 11.5753 11.6716 11.8319 11.8595 16.0245 16.0676 18.2681 18.3227 20.6848 20.7733 22.6187 22.6491 22.8748 22.9858 23.4489 23.7934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.2887 0.3266 ( 1072 PWs) bands (ev): -61.8503 -61.8503 -31.8439 -31.8376 -21.0882 -21.0610 -20.9492 -20.9434 1.6118 1.7456 9.8659 9.9029 11.8065 11.8578 12.1845 12.2287 15.9036 15.9604 18.4899 18.5326 19.8233 19.9660 21.9115 22.2239 22.9090 23.2888 23.9645 24.0988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.7757 ( 1076 PWs) bands (ev): -61.8475 -61.8475 -31.8591 -31.8486 -21.1413 -21.0930 -20.9800 -20.9695 1.7990 2.0278 10.1832 10.2583 11.7742 11.8648 12.4359 12.5793 16.0980 16.1756 17.8999 18.3318 18.9455 19.1979 21.3483 21.7041 22.5605 23.0647 25.3551 25.5144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.2887-0.6532 ( 1085 PWs) bands (ev): -61.8461 -61.8461 -31.8675 -31.8540 -21.1692 -21.1029 -21.0011 -20.9848 1.8812 2.1748 10.6594 10.7519 11.5953 11.7421 12.5265 12.7375 15.7717 16.0007 17.6703 18.0930 18.7234 18.9410 21.3762 21.8326 22.1299 22.6312 26.2247 26.3467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.5307 ( 1084 PWs) bands (ev): -61.8465 -61.8465 -31.8655 -31.8518 -21.1640 -21.0926 -20.9999 -20.9794 1.8433 2.1420 10.9433 11.1117 11.2578 11.3399 12.3747 12.5848 15.9852 16.2681 17.3284 17.7163 19.0448 19.2186 21.3131 21.8625 22.4359 22.9014 26.0815 26.2507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.4082 ( 1073 PWs) bands (ev): -61.8486 -61.8486 -31.8540 -31.8428 -21.1293 -21.0726 -20.9696 -20.9540 1.6932 1.9340 10.5411 10.6881 11.3734 11.3797 12.0665 12.2020 16.5293 16.6882 17.6568 18.0357 18.8959 19.2364 21.6738 22.0444 23.1030 23.5174 24.8831 25.0870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.2887-0.2858 ( 1078 PWs) bands (ev): -61.8518 -61.8518 -31.8375 -31.8306 -21.0776 -21.0463 -20.9256 -20.9195 1.4705 1.6158 10.2472 10.3046 11.4037 11.4951 11.7563 11.7835 16.5223 16.6661 18.2251 18.3181 19.5370 19.6252 22.2914 22.4429 23.3865 23.5146 23.7795 23.9854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4041-0.2041 ( 1080 PWs) bands (ev): -61.8508 -61.8508 -31.8416 -31.8363 -21.1100 -21.0891 -20.9100 -20.9099 1.5566 1.6688 10.5625 10.5701 11.3603 11.5140 11.6579 11.6818 17.1232 17.2294 18.1662 18.3041 19.0780 19.1170 22.1964 22.2899 22.8177 23.1270 23.6754 23.7422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4041-0.0816 ( 1083 PWs) bands (ev): -61.8520 -61.8520 -31.8361 -31.8308 -21.0873 -21.0643 -20.9052 -20.9030 1.4592 1.5709 10.5233 10.5545 11.3226 11.3883 11.5101 11.5766 17.0519 17.2472 17.9955 18.1882 19.3156 19.3685 22.4392 22.4486 23.3069 23.4754 23.5282 23.6700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4041 0.0408 ( 1078 PWs) bands (ev): -61.8518 -61.8518 -31.8375 -31.8306 -21.0776 -21.0463 -20.9256 -20.9195 1.4705 1.6158 10.2472 10.3046 11.4037 11.4951 11.7563 11.7835 16.5223 16.6661 18.2251 18.3181 19.5370 19.6252 22.2914 22.4429 23.3865 23.5146 23.7795 23.9854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4041 0.1633 ( 1072 PWs) bands (ev): -61.8503 -61.8503 -31.8439 -31.8376 -21.0882 -21.0610 -20.9492 -20.9434 1.6118 1.7456 9.8659 9.9029 11.8065 11.8578 12.1845 12.2287 15.9036 15.9604 18.4899 18.5326 19.8233 19.9660 21.9115 22.2239 22.9090 23.2888 23.9645 24.0988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.2858 ( 1065 PWs) bands (ev): -61.8480 -61.8480 -31.8534 -31.8481 -21.1196 -21.0980 -20.9667 -20.9658 1.8073 1.9227 9.6827 9.6943 12.2422 12.3523 12.5912 12.6021 15.5833 15.5843 18.7031 18.7406 19.6133 19.8197 21.4623 21.4744 22.0652 22.4238 24.9385 25.0326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.8165 ( 1077 PWs) bands (ev): -61.8460 -61.8460 -31.8648 -31.8563 -21.1555 -21.1202 -20.9920 -20.9871 1.9409 2.1264 9.7875 9.8243 12.4162 12.4433 12.9193 13.0223 15.5777 15.6611 18.1237 18.6317 19.0981 19.2340 20.8256 21.1957 21.6813 22.2172 26.3371 26.4542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.6940 ( 1080 PWs) bands (ev): -61.8448 -61.8448 -31.8724 -31.8596 -21.1751 -21.1146 -21.0190 -21.0065 1.9874 2.2686 10.1594 10.2100 12.2642 12.3726 13.0409 13.2023 15.3233 15.4964 17.5968 18.1242 18.8105 19.1026 20.8273 21.2254 21.7423 22.3946 27.7459 27.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4041-0.5715 ( 1088 PWs) bands (ev): -61.8451 -61.8451 -31.8728 -31.8579 -21.1760 -21.0916 -21.0348 -21.0062 1.9514 2.2792 10.6217 10.6855 11.8047 11.9849 12.8406 13.0814 15.1744 15.4103 17.4910 17.9184 18.9605 19.0975 21.0511 21.6360 21.9977 22.6239 27.9550 28.1187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.4041-0.4491 ( 1084 PWs) bands (ev): -61.8465 -61.8465 -31.8655 -31.8518 -21.1640 -21.0926 -20.9999 -20.9794 1.8433 2.1420 10.9433 11.1117 11.2578 11.3399 12.3747 12.5848 15.9852 16.2681 17.3284 17.7163 19.0448 19.2186 21.3131 21.8625 22.4359 22.9014 26.0815 26.2507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.3266 ( 1084 PWs) bands (ev): -61.8487 -61.8487 -31.8535 -31.8438 -21.1407 -21.0979 -20.9466 -20.9399 1.6951 1.9024 10.6761 10.7794 11.3712 11.4753 11.9263 12.0166 16.8411 17.0246 17.8419 18.1832 18.6817 19.0008 21.6994 21.9862 22.7175 23.1353 24.4747 24.5748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.1633 ( 1086 PWs) bands (ev): -61.8487 -61.8487 -31.8522 -31.8456 -21.1549 -21.1285 -20.9206 -20.9197 1.7049 1.8449 10.9612 10.9827 11.3900 11.5161 11.7208 11.7243 17.3177 17.6118 18.1542 18.3554 18.5687 18.6319 21.7779 21.8392 22.0890 22.4089 23.6783 23.7296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9709 0.2422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.2858 ( 1082 PWs) bands (ev): -61.8491 -61.8491 -31.8500 -31.8434 -21.1462 -21.1189 -20.9188 -20.9171 1.6708 1.8108 10.9148 10.9809 11.3975 11.4153 11.6647 11.6784 17.4755 17.5592 18.1503 18.1922 18.4479 18.8173 21.8134 21.9902 22.3974 22.6244 23.6739 23.7383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.4082 ( 1084 PWs) bands (ev): -61.8487 -61.8487 -31.8535 -31.8438 -21.1407 -21.0979 -20.9466 -20.9399 1.6951 1.9024 10.6761 10.7794 11.3712 11.4753 11.9263 12.0166 16.8411 17.0246 17.8419 18.1832 18.6817 19.0008 21.6994 21.9862 22.7175 23.1353 24.4747 24.5748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.5307 ( 1076 PWs) bands (ev): -61.8475 -61.8475 -31.8591 -31.8486 -21.1413 -21.0930 -20.9800 -20.9695 1.7990 2.0278 10.1832 10.2583 11.7742 11.8648 12.4359 12.5793 16.0980 16.1756 17.8999 18.3318 18.9455 19.1979 21.3483 21.7041 22.5605 23.0647 25.3551 25.5144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.6351 0.6532 ( 1077 PWs) bands (ev): -61.8460 -61.8460 -31.8648 -31.8563 -21.1555 -21.1202 -20.9920 -20.9871 1.9409 2.1264 9.7875 9.8243 12.4162 12.4433 12.9193 13.0223 15.5777 15.6611 18.1237 18.6317 19.0981 19.2340 20.8256 21.1957 21.6813 22.2172 26.3371 26.4542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.4491 ( 1080 PWs) bands (ev): -61.8448 -61.8448 -31.8693 -31.8627 -21.1731 -21.1461 -20.9972 -20.9956 2.0501 2.1946 9.6424 9.6602 12.8468 12.9252 13.2139 13.2380 15.4290 15.5005 18.4309 18.6182 18.9765 19.0969 20.5713 20.5969 21.1121 21.3070 27.6042 27.6664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.3266 ( 1084 PWs) bands (ev): -61.8444 -61.8444 -31.8727 -31.8635 -21.1804 -21.1421 -21.0076 -21.0052 2.0562 2.2612 9.7804 9.8080 12.8219 12.8221 13.2929 13.3251 15.3222 15.5366 17.7857 18.3821 18.9853 19.1029 20.5502 20.5949 21.0929 21.7336 28.9034 28.9828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.6351-0.2041 ( 1080 PWs) bands (ev): -61.8448 -61.8448 -31.8724 -31.8596 -21.1751 -21.1146 -21.0190 -21.0065 1.9874 2.2686 10.1594 10.2100 12.2642 12.3726 13.0409 13.2023 15.3233 15.4964 17.5968 18.1242 18.8105 19.1026 20.8273 21.2254 21.7423 22.3946 27.7459 27.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000-0.6351-0.0816 ( 1085 PWs) bands (ev): -61.8461 -61.8461 -31.8675 -31.8540 -21.1692 -21.1029 -21.0011 -20.9848 1.8812 2.1748 10.6594 10.7519 11.5953 11.7421 12.5265 12.7375 15.7717 16.0007 17.6703 18.0930 18.7234 18.9410 21.3762 21.8326 22.1299 22.6312 26.2247 26.3467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.0408 ( 1084 PWs) bands (ev): -61.8475 -61.8475 -31.8595 -31.8488 -21.1646 -21.1175 -20.9543 -20.9477 1.7740 2.0049 11.0316 11.1300 11.3013 11.3374 11.9925 12.1171 16.6264 16.9601 17.8428 18.2181 18.6061 18.7609 21.7078 21.9629 22.3050 22.3395 24.6427 24.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6813 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 1078 PWs) bands (ev): -61.8499 -61.8499 -31.8467 -31.8393 -21.1059 -21.0754 -20.9428 -20.9410 1.6319 1.7890 10.1093 10.1135 11.6716 11.8656 12.0535 12.0574 16.2730 16.3285 18.4654 18.4933 19.3167 19.4309 21.9645 21.9730 22.8893 23.3607 24.1941 24.2822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.1225 ( 1078 PWs) bands (ev): -61.8518 -61.8518 -31.8375 -31.8306 -21.0776 -21.0463 -20.9256 -20.9195 1.4705 1.6158 10.2472 10.3046 11.4037 11.4951 11.7563 11.7835 16.5223 16.6661 18.2251 18.3181 19.5370 19.6252 22.2914 22.4429 23.3865 23.5146 23.7795 23.9854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3464-0.0000 ( 1079 PWs) bands (ev): -61.8526 -61.8526 -31.8344 -31.8270 -21.0674 -21.0306 -20.9211 -20.9132 1.4016 1.5561 10.4172 10.4624 11.3051 11.3353 11.5408 11.5891 16.6873 16.9273 18.0592 18.2360 19.4702 19.5518 22.3606 22.4101 23.5652 23.7023 23.8716 24.1037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3464-0.8573 ( 1076 PWs) bands (ev): -61.8475 -61.8475 -31.8591 -31.8486 -21.1413 -21.0930 -20.9800 -20.9695 1.7990 2.0278 10.1832 10.2583 11.7742 11.8648 12.4359 12.5793 16.0980 16.1756 17.8999 18.3318 18.9455 19.1979 21.3483 21.7041 22.5605 23.0647 25.3551 25.5144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3464-0.7348 ( 1078 PWs) bands (ev): -61.8455 -61.8455 -31.8696 -31.8557 -21.1658 -21.0941 -21.0207 -20.9996 1.9186 2.2262 10.5326 10.6528 11.6568 11.6669 12.8479 13.0740 15.6456 15.8283 17.2557 17.7391 19.1358 19.1985 21.0014 21.4614 22.2948 22.9018 26.9478 27.1322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3464-0.6124 ( 1082 PWs) bands (ev): -61.8448 -61.8448 -31.8737 -31.8584 -21.1736 -21.0876 -21.0425 -21.0137 1.9616 2.3013 10.8032 10.9165 11.5306 11.5859 13.0157 13.2351 15.2340 15.4758 17.2922 17.7796 18.9391 19.1099 21.0006 21.4137 22.1639 22.8548 27.9238 28.0499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.6928 0.1225 ( 1086 PWs) bands (ev): -61.8475 -61.8475 -31.8594 -31.8488 -21.1563 -21.1093 -20.9622 -20.9564 1.7837 2.0134 10.5753 10.5974 11.6462 11.9053 12.0921 12.1313 16.4408 16.6340 18.1306 18.2997 18.6468 18.6959 21.5959 21.7349 22.3326 22.8180 24.9827 25.0670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0970 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.2449 ( 1084 PWs) bands (ev): -61.8487 -61.8487 -31.8535 -31.8438 -21.1407 -21.0979 -20.9466 -20.9399 1.6951 1.9024 10.6761 10.7794 11.3712 11.4753 11.9263 12.0166 16.8411 17.0246 17.8419 18.1832 18.6817 19.0008 21.6994 21.9862 22.7175 23.1353 24.4747 24.5748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.3674 ( 1076 PWs) bands (ev): -61.8491 -61.8491 -31.8517 -31.8411 -21.1304 -21.0774 -20.9534 -20.9416 1.6538 1.8825 10.8175 10.9338 11.2499 11.3263 11.7933 11.8336 16.9139 17.0559 17.6795 17.9129 18.7064 19.1292 21.8191 22.1353 23.1278 23.4768 24.5993 24.7601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.4899 ( 1073 PWs) bands (ev): -61.8486 -61.8486 -31.8540 -31.8428 -21.1293 -21.0726 -20.9696 -20.9540 1.6932 1.9340 10.5411 10.6881 11.3734 11.3797 12.0665 12.2020 16.5293 16.6882 17.6568 18.0357 18.8959 19.2364 21.6738 22.0444 23.1030 23.5174 24.8831 25.0870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.6928 0.6124 ( 1076 PWs) bands (ev): -61.8475 -61.8475 -31.8591 -31.8486 -21.1413 -21.0930 -20.9800 -20.9695 1.7990 2.0278 10.1832 10.2583 11.7742 11.8648 12.4359 12.5793 16.0980 16.1756 17.8999 18.3318 18.9455 19.1979 21.3483 21.7041 22.5605 23.0647 25.3551 25.5144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.6928-0.4899 ( 1074 PWs) bands (ev): -61.8459 -61.8459 -31.8659 -31.8552 -21.1616 -21.1128 -20.9945 -20.9868 1.9152 2.1477 10.0382 10.0663 12.2547 12.4767 12.6828 12.6984 15.7251 15.7694 18.3023 18.3249 18.7848 18.8545 21.1785 21.3159 21.9653 22.4190 26.3344 26.4421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.6928-0.3674 ( 1080 PWs) bands (ev): -61.8448 -61.8448 -31.8724 -31.8596 -21.1751 -21.1146 -21.0190 -21.0065 1.9874 2.2686 10.1594 10.2100 12.2642 12.3726 13.0409 13.2023 15.3233 15.4964 17.5968 18.1242 18.8105 19.1026 20.8273 21.2254 21.7423 22.3946 27.7459 27.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.6928-0.2449 ( 1082 PWs) bands (ev): -61.8444 -61.8444 -31.8756 -31.8606 -21.1757 -21.0980 -21.0425 -21.0228 2.0015 2.3342 10.5092 10.5741 11.9580 11.9864 13.1862 13.3058 15.1177 15.4854 17.1656 17.7492 19.0014 19.1447 20.8924 20.9212 22.0490 22.7853 29.1116 29.1172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.6928-0.1225 ( 1082 PWs) bands (ev): -61.8448 -61.8448 -31.8737 -31.8584 -21.1736 -21.0876 -21.0425 -21.0137 1.9616 2.3013 10.8032 10.9165 11.5306 11.5859 13.0157 13.2351 15.2340 15.4758 17.2922 17.7796 18.9391 19.1099 21.0006 21.4137 22.1639 22.8548 27.9238 28.0499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.6928 0.0000 ( 1085 PWs) bands (ev): -61.8461 -61.8461 -31.8675 -31.8540 -21.1692 -21.1029 -21.0011 -20.9848 1.8812 2.1748 10.6594 10.7519 11.5953 11.7421 12.5265 12.7375 15.7717 16.0007 17.6703 18.0930 18.7234 18.9410 21.3762 21.8326 22.1299 22.6312 26.2247 26.3467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 1080 PWs) bands (ev): -61.8472 -61.8472 -31.8613 -31.8494 -21.1648 -21.1087 -20.9676 -20.9574 1.7908 2.0481 10.9672 11.0028 11.4075 11.6645 11.9823 12.0467 16.4231 16.7539 17.6106 17.9499 18.8047 18.9961 21.5836 22.0571 22.2722 22.5819 25.0726 25.1831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5774 0.2041 ( 1084 PWs) bands (ev): -61.8475 -61.8475 -31.8595 -31.8488 -21.1646 -21.1175 -20.9543 -20.9477 1.7740 2.0049 11.0316 11.1300 11.3013 11.3374 11.9925 12.1171 16.6264 16.9601 17.8428 18.2181 18.6061 18.7609 21.7078 21.9629 22.3050 22.3395 24.6427 24.7295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6813 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.4491 ( 1084 PWs) bands (ev): -61.8465 -61.8465 -31.8655 -31.8518 -21.1640 -21.0926 -20.9999 -20.9794 1.8433 2.1420 10.9433 11.1117 11.2578 11.3399 12.3747 12.5848 15.9852 16.2681 17.3284 17.7163 19.0448 19.2186 21.3131 21.8625 22.4359 22.9014 26.0815 26.2507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 1078 PWs) bands (ev): -61.8455 -61.8455 -31.8696 -31.8557 -21.1658 -21.0941 -21.0207 -20.9996 1.9186 2.2262 10.5326 10.6528 11.6568 11.6669 12.8479 13.0740 15.6456 15.8283 17.2557 17.7391 19.1358 19.1985 21.0014 21.4614 22.2948 22.9018 26.9478 27.1322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5774-0.5307 ( 1080 PWs) bands (ev): -61.8448 -61.8448 -31.8724 -31.8596 -21.1751 -21.1146 -21.0190 -21.0065 1.9874 2.2686 10.1594 10.2100 12.2642 12.3726 13.0409 13.2023 15.3233 15.4964 17.5968 18.1242 18.8105 19.1026 20.8273 21.2254 21.7423 22.3946 27.7459 27.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5774-0.4082 ( 1091 PWs) bands (ev): -61.8446 -61.8446 -31.8733 -31.8614 -21.1816 -21.1240 -21.0175 -21.0056 2.0163 2.2777 10.0177 10.0502 12.6507 12.8160 13.0470 13.1239 15.1393 15.2315 18.1375 18.3334 18.7018 18.7414 20.9340 21.0658 21.6390 21.7875 28.7358 28.7552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.0408 ( 1091 PWs) bands (ev): -61.8455 -61.8455 -31.8703 -31.8564 -21.1758 -21.1008 -21.0154 -20.9939 1.9224 2.2271 10.5102 10.5529 12.0521 12.3919 12.5048 12.5718 15.3612 15.6139 17.7539 18.1328 18.8863 18.9024 21.3149 21.7371 22.1102 22.2378 27.0127 27.1334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.6351 0.1633 ( 1085 PWs) bands (ev): -61.8461 -61.8461 -31.8675 -31.8540 -21.1692 -21.1029 -21.0011 -20.9848 1.8812 2.1748 10.6594 10.7519 11.5953 11.7421 12.5265 12.7375 15.7717 16.0007 17.6703 18.0930 18.7234 18.9410 21.3762 21.8326 22.1299 22.6312 26.2247 26.3467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.2858 ( 1084 PWs) bands (ev): -61.8465 -61.8465 -31.8655 -31.8518 -21.1640 -21.0926 -20.9999 -20.9794 1.8433 2.1420 10.9433 11.1117 11.2578 11.3399 12.3747 12.5848 15.9852 16.2681 17.3284 17.7163 19.0448 19.2186 21.3131 21.8625 22.4359 22.9014 26.0815 26.2507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.4082 ( 1081 PWs) bands (ev): -61.8466 -61.8466 -31.8648 -31.8508 -21.1628 -21.0841 -21.0028 -20.9777 1.8278 2.1315 10.9191 10.9663 11.4475 11.7527 12.1405 12.2326 16.0076 16.3476 17.2022 17.5683 19.1869 19.3972 21.2852 21.8793 22.5505 22.9753 26.2393 26.4567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.6351-0.3266 ( 1088 PWs) bands (ev): -61.8451 -61.8451 -31.8728 -31.8579 -21.1760 -21.0916 -21.0348 -21.0062 1.9514 2.2792 10.6217 10.6855 11.8047 11.9849 12.8406 13.0814 15.1744 15.4103 17.4910 17.9184 18.9605 19.0975 21.0511 21.6360 21.9977 22.6239 27.9550 28.1187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3000-0.6351-0.2041 ( 1082 PWs) bands (ev): -61.8448 -61.8448 -31.8737 -31.8584 -21.1736 -21.0876 -21.0425 -21.0137 1.9616 2.3013 10.8032 10.9165 11.5306 11.5859 13.0157 13.2351 15.2340 15.4758 17.2922 17.7796 18.9391 19.1099 21.0006 21.4137 22.1639 22.8548 27.9238 28.0499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 18.6164 ev ! total energy = -198.82783166 Ry Harris-Foulkes estimate = -198.82783166 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -35.82735983 Ry hartree contribution = 29.23399912 Ry xc contribution = -45.58097623 Ry ewald contribution = -146.65341691 Ry smearing contrib. (-TS) = -0.00007782 Ry convergence has been achieved in 9 iterations Writing output data file ReN.save init_run : 4.34s CPU 22.41s WALL ( 1 calls) electrons : 52.88s CPU 56.59s WALL ( 1 calls) Called by init_run: wfcinit : 1.87s CPU 4.67s WALL ( 1 calls) potinit : 0.63s CPU 2.38s WALL ( 1 calls) Called by electrons: c_bands : 44.98s CPU 45.75s WALL ( 9 calls) sum_band : 6.91s CPU 7.81s WALL ( 9 calls) v_of_rho : 0.30s CPU 1.36s WALL ( 10 calls) v_h : 0.01s CPU 0.03s WALL ( 10 calls) v_xc : 0.29s CPU 0.78s WALL ( 10 calls) newd : 0.63s CPU 1.25s WALL ( 10 calls) mix_rho : 0.24s CPU 1.37s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.14s WALL ( 2204 calls) cegterg : 43.38s CPU 43.32s WALL ( 1044 calls) Called by sum_band: sum_band:bec : 0.28s CPU 0.69s WALL ( 1044 calls) addusdens : 0.15s CPU 0.21s WALL ( 9 calls) Called by *egterg: h_psi : 26.72s CPU 28.04s WALL ( 3298 calls) s_psi : 1.52s CPU 1.77s WALL ( 3298 calls) g_psi : 0.03s CPU 0.05s WALL ( 2138 calls) cdiaghg : 8.26s CPU 8.24s WALL ( 3182 calls) cegterg:over : 3.25s CPU 2.69s WALL ( 2138 calls) cegterg:upda : 0.09s CPU 0.24s WALL ( 2138 calls) cegterg:last : 0.02s CPU 0.14s WALL ( 1044 calls) Called by h_psi: h_psi:vloc : 23.07s CPU 24.09s WALL ( 3298 calls) h_psi:vnl : 3.64s CPU 3.92s WALL ( 3298 calls) add_vuspsi : 0.40s CPU 1.30s WALL ( 3298 calls) General routines calbec : 4.46s CPU 3.37s WALL ( 4342 calls) fft : 0.83s CPU 2.58s WALL ( 294 calls) ffts : 0.05s CPU 0.14s WALL ( 76 calls) fftw : 26.87s CPU 27.79s WALL ( 342760 calls) interpolate : 0.21s CPU 0.35s WALL ( 76 calls) Parallel routines fft_scatter : 19.59s CPU 19.80s WALL ( 343130 calls) PWSCF : 1m 5.10s CPU 1m57.14s WALL This run was terminated on: 15: 0:18 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=