Program PWSCF v.5.1.1 starts on 27Aug2015 at 21: 4:55 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 file Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized 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 36 10 3 990 144 27 Max 37 11 4 993 156 31 Sum 1735 499 163 47591 7239 1363 bravais-lattice index = 14 lattice parameter (alat) = 5.5962 a.u. unit-cell volume = 123.9243 (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 = 57.0000 Ry charge density cutoff = 803.0000 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)= 5.596165 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 Mn read from file: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 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 1187 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 Mn 15.00 54.93800 Mn( 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: 47591 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 7239 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 46, 28) NL pseudopotentials 0.02 Mb ( 23, 48) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 992) G-vector shells 0.00 Mb ( 354) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 46, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.04 Mb ( 48, 2, 28) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 19.99950, renormalised to 20.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 68.9 secs per-process dynamical memory: 30.3 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 79.3 secs total energy = -230.60444588 Ry Harris-Foulkes estimate = -230.81634017 Ry estimated scf accuracy < 0.49477635 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 2.0 total cpu time spent up to now is 85.4 secs total energy = -230.69291550 Ry Harris-Foulkes estimate = -230.75933166 Ry estimated scf accuracy < 0.23236609 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 1.6 total cpu time spent up to now is 90.9 secs total energy = -230.72489899 Ry Harris-Foulkes estimate = -230.72844128 Ry estimated scf accuracy < 0.01674451 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.37E-05, avg # of iterations = 2.4 total cpu time spent up to now is 97.0 secs total energy = -230.72742760 Ry Harris-Foulkes estimate = -230.72747907 Ry estimated scf accuracy < 0.00240127 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 1.8 total cpu time spent up to now is 102.3 secs total energy = -230.72766114 Ry Harris-Foulkes estimate = -230.72763389 Ry estimated scf accuracy < 0.00022093 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 2.8 total cpu time spent up to now is 108.5 secs total energy = -230.72772423 Ry Harris-Foulkes estimate = -230.72770362 Ry estimated scf accuracy < 0.00002888 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 2.0 total cpu time spent up to now is 114.4 secs total energy = -230.72773353 Ry Harris-Foulkes estimate = -230.72772998 Ry estimated scf accuracy < 0.00000257 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 2.5 total cpu time spent up to now is 120.8 secs total energy = -230.72773518 Ry Harris-Foulkes estimate = -230.72773481 Ry estimated scf accuracy < 0.00000081 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.07E-09, avg # of iterations = 2.0 total cpu time spent up to now is 126.7 secs total energy = -230.72773950 Ry Harris-Foulkes estimate = -230.72773544 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.33E-11, avg # of iterations = 3.3 total cpu time spent up to now is 133.9 secs total energy = -230.72774094 Ry Harris-Foulkes estimate = -230.72773951 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.33E-11, avg # of iterations = 2.0 total cpu time spent up to now is 139.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 893 PWs) bands (ev): -63.6601 -63.6601 -33.2481 -33.2481 -31.9850 -31.9850 -31.9850 -31.9850 -1.6594 -1.6594 9.7007 9.7007 9.7068 9.7068 9.7068 9.7068 15.1352 15.1352 15.1352 15.1352 19.4929 19.4929 20.5938 20.5938 20.5938 20.5938 20.6248 20.6248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1225 ( 914 PWs) bands (ev): -63.6584 -63.6584 -33.2549 -33.2549 -31.9976 -31.9976 -31.9876 -31.9876 -1.5152 -1.5152 9.5209 9.5209 9.7718 9.7718 9.7728 9.7783 15.0799 15.0876 15.0876 15.1017 19.7232 19.7232 20.4706 20.4706 20.4899 20.5143 20.5255 20.5255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2449 ( 914 PWs) bands (ev): -63.6534 -63.6534 -33.2731 -33.2731 -32.0299 -32.0299 -31.9943 -31.9943 -1.1274 -1.1274 9.1294 9.1294 9.9398 9.9415 9.9415 9.9496 15.0195 15.0263 15.0263 15.0572 18.9531 18.9531 20.1857 20.2262 20.2270 20.2270 21.4635 21.4635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 905 PWs) bands (ev): -63.6473 -63.6473 -33.2960 -33.2960 -32.0690 -32.0690 -32.0027 -32.0027 -0.6277 -0.6277 8.8048 8.8048 10.1180 10.1217 10.1217 10.1288 15.1001 15.1001 15.1039 15.1472 17.6235 17.6235 19.6838 19.7279 19.7279 19.7283 22.9991 22.9991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 899 PWs) bands (ev): -63.6423 -63.6423 -33.3151 -33.3151 -32.0998 -32.0998 -32.0094 -32.0094 -0.2075 -0.2075 8.6768 8.6768 10.2320 10.2354 10.2354 10.2390 15.3322 15.3322 15.3578 15.3903 16.4495 16.4495 19.1296 19.1621 19.1719 19.1719 24.2037 24.2037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 886 PWs) bands (ev): -63.6403 -63.6403 -33.3225 -33.3225 -32.1114 -32.1114 -32.0120 -32.0120 -0.0436 -0.0436 8.6672 8.6672 10.2696 10.2696 10.2702 10.2702 15.4808 15.4808 15.5346 15.5346 15.9735 15.9735 18.8728 18.8728 18.9028 18.9028 24.5571 24.5571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0408 ( 914 PWs) bands (ev): -63.6584 -63.6584 -33.2549 -33.2549 -31.9976 -31.9976 -31.9876 -31.9876 -1.5152 -1.5152 9.5209 9.5209 9.7718 9.7718 9.7728 9.7783 15.0799 15.0876 15.0876 15.1017 19.7232 19.7232 20.4706 20.4706 20.4899 20.5143 20.5255 20.5255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0816 ( 901 PWs) bands (ev): -63.6576 -63.6576 -33.2572 -33.2572 -31.9988 -31.9988 -31.9915 -31.9915 -1.4672 -1.4672 9.4339 9.4339 9.8110 9.8110 9.8204 9.8204 14.9326 14.9326 15.2031 15.2031 19.9421 19.9421 20.3127 20.3127 20.3397 20.3397 20.5724 20.5724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 903 PWs) bands (ev): -63.6537 -63.6537 -33.2722 -33.2707 -32.0243 -32.0226 -31.9980 -31.9979 -1.1623 -1.1593 9.1152 9.1259 9.9414 9.9590 9.9759 9.9774 14.7506 14.7604 15.2408 15.2500 19.3860 19.3914 19.9591 19.9706 20.2076 20.2318 21.2439 21.2551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 896 PWs) bands (ev): -63.6480 -63.6480 -33.2946 -33.2906 -32.0619 -32.0573 -32.0065 -32.0064 -0.7022 -0.6938 8.8265 8.8361 10.0795 10.1034 10.1696 10.1718 14.7289 14.7462 15.3170 15.3302 18.0370 18.0448 19.4531 19.4668 19.8639 19.9017 22.7079 22.7213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 904 PWs) bands (ev): -63.6428 -63.6428 -33.3161 -33.3095 -32.0962 -32.0886 -32.0146 -32.0146 -0.2580 -0.2431 8.7253 8.7261 10.1610 10.1812 10.3108 10.3115 14.9673 14.9924 15.4785 15.4860 16.6839 16.6847 18.9421 18.9492 19.3184 19.3585 24.1345 24.1449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 899 PWs) bands (ev): -63.6398 -63.6398 -33.3281 -33.3199 -32.1148 -32.1051 -32.0192 -32.0189 -0.0108 0.0087 8.7589 8.7692 10.1775 10.1871 10.3634 10.3658 15.2676 15.3241 15.5120 15.5275 15.9381 15.9709 18.7387 18.7420 18.7867 18.8135 24.8903 24.8960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0460 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.5307 ( 897 PWs) bands (ev): -63.6404 -63.6404 -33.3256 -33.3175 -32.1112 -32.1012 -32.0184 -32.0178 -0.0648 -0.0454 8.7712 8.7830 10.1555 10.1596 10.3372 10.3431 15.2359 15.2563 15.4742 15.5123 16.0952 16.1365 18.6143 18.6302 19.0749 19.0994 24.8133 24.8224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.4082 ( 899 PWs) bands (ev): -63.6444 -63.6444 -33.3099 -33.3032 -32.0867 -32.0784 -32.0123 -32.0115 -0.3969 -0.3823 8.7916 8.7931 10.1074 10.1151 10.2321 10.2401 14.9114 14.9406 15.4153 15.4273 17.0763 17.0782 18.9524 18.9548 19.6730 19.7025 23.8158 23.8287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 902 PWs) bands (ev): -63.6501 -63.6501 -33.2871 -33.2831 -32.0503 -32.0449 -32.0030 -32.0023 -0.8679 -0.8597 8.9623 8.9721 10.0103 10.0224 10.0554 10.0625 14.7964 14.8236 15.2298 15.2531 18.4920 18.5024 19.4189 19.4220 20.1951 20.2233 22.3150 22.3287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 911 PWs) bands (ev): -63.6554 -63.6554 -33.2662 -33.2647 -32.0160 -32.0139 -31.9935 -31.9932 -1.2910 -1.2882 9.2717 9.2859 9.8673 9.8680 9.8831 9.8910 14.9025 14.9229 15.1500 15.1700 19.6568 19.6831 19.8117 19.8516 20.4784 20.5005 21.0187 21.0288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 914 PWs) bands (ev): -63.6534 -63.6534 -33.2731 -33.2731 -32.0299 -32.0299 -31.9943 -31.9943 -1.1274 -1.1274 9.1294 9.1294 9.9398 9.9415 9.9415 9.9496 15.0195 15.0263 15.0263 15.0572 18.9531 18.9531 20.1857 20.2262 20.2270 20.2270 21.4635 21.4635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 903 PWs) bands (ev): -63.6537 -63.6537 -33.2722 -33.2707 -32.0243 -32.0226 -31.9980 -31.9979 -1.1623 -1.1593 9.1152 9.1259 9.9414 9.9590 9.9759 9.9774 14.7506 14.7604 15.2408 15.2500 19.3860 19.3914 19.9591 19.9706 20.2076 20.2318 21.2439 21.2551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 901 PWs) bands (ev): -63.6511 -63.6511 -33.2809 -33.2809 -32.0342 -32.0342 -32.0083 -32.0083 -0.9525 -0.9525 8.8566 8.8566 10.1338 10.1338 10.1518 10.1518 14.4393 14.4393 15.3840 15.3840 19.5029 19.5029 19.5397 19.5397 19.8443 19.8443 21.4776 21.4776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 899 PWs) bands (ev): -63.6464 -63.6464 -33.3000 -33.2960 -32.0634 -32.0587 -32.0183 -32.0183 -0.5772 -0.5687 8.6130 8.6205 10.3031 10.3239 10.3713 10.3716 14.2821 14.2920 15.4884 15.4925 18.3774 18.3976 18.9753 18.9803 19.5353 19.5799 22.5969 22.6133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 893 PWs) bands (ev): -63.6414 -63.6414 -33.3207 -33.3116 -32.0947 -32.0836 -32.0287 -32.0281 -0.1730 -0.1524 8.5900 8.5950 10.3328 10.3639 10.5520 10.5535 14.4474 14.4681 15.5992 15.6017 16.8889 16.9006 18.4832 18.4852 19.1008 19.1533 24.0212 24.0382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.6940 ( 902 PWs) bands (ev): -63.6382 -63.6382 -33.3349 -33.3217 -32.1158 -32.0986 -32.0368 -32.0348 0.0987 0.1305 8.7896 8.7976 10.2318 10.2582 10.6246 10.6293 14.6747 14.7228 15.5411 15.5650 15.9926 16.0057 18.3354 18.3523 18.5291 18.5811 25.1468 25.1546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 905 PWs) bands (ev): -63.6378 -63.6378 -33.3372 -33.3224 -32.1195 -32.0990 -32.0387 -32.0352 0.1301 0.1662 9.0081 9.0337 10.0242 10.0328 10.5879 10.5962 14.7972 14.8616 15.2073 15.2460 16.1719 16.2080 18.0237 18.0713 18.7188 18.7514 25.7148 25.7167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 898 PWs) bands (ev): -63.6404 -63.6404 -33.3267 -33.3134 -32.1051 -32.0858 -32.0322 -32.0282 -0.0891 -0.0580 9.0010 9.0206 9.9171 9.9237 10.4576 10.4682 14.8458 14.8815 15.3913 15.4388 16.5007 16.5439 18.0604 18.0871 19.3455 19.3810 25.1393 25.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.3266 ( 909 PWs) bands (ev): -63.6452 -63.6452 -33.3075 -33.2984 -32.0785 -32.0653 -32.0185 -32.0158 -0.4721 -0.4522 8.9042 8.9058 9.9849 10.0009 10.2568 10.2669 14.6994 14.7334 15.4563 15.4675 17.5214 17.5345 18.5679 18.5855 19.8936 19.9273 23.6964 23.7152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 902 PWs) bands (ev): -63.6501 -63.6501 -33.2871 -33.2831 -32.0503 -32.0449 -32.0030 -32.0023 -0.8679 -0.8597 8.9623 8.9721 10.0103 10.0224 10.0554 10.0625 14.7964 14.8236 15.2298 15.2531 18.4920 18.5024 19.4189 19.4220 20.1951 20.2233 22.3150 22.3287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 905 PWs) bands (ev): -63.6473 -63.6473 -33.2960 -33.2960 -32.0690 -32.0690 -32.0027 -32.0027 -0.6277 -0.6277 8.8048 8.8048 10.1180 10.1217 10.1217 10.1288 15.1001 15.1001 15.1039 15.1472 17.6235 17.6235 19.6838 19.7279 19.7279 19.7283 22.9991 22.9991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 896 PWs) bands (ev): -63.6480 -63.6480 -33.2946 -33.2906 -32.0619 -32.0573 -32.0065 -32.0064 -0.7022 -0.6938 8.8265 8.8361 10.0795 10.1034 10.1696 10.1718 14.7289 14.7462 15.3170 15.3302 18.0370 18.0448 19.4531 19.4668 19.8639 19.9017 22.7079 22.7213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 899 PWs) bands (ev): -63.6464 -63.6464 -33.3000 -33.2960 -32.0634 -32.0587 -32.0183 -32.0183 -0.5772 -0.5687 8.6130 8.6205 10.3031 10.3239 10.3713 10.3716 14.2821 14.2920 15.4884 15.4925 18.3774 18.3976 18.9753 18.9803 19.5353 19.5799 22.5969 22.6133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 894 PWs) bands (ev): -63.6430 -63.6430 -33.3103 -33.3103 -32.0769 -32.0769 -32.0291 -32.0291 -0.2960 -0.2960 8.3478 8.3478 10.6351 10.6351 10.6619 10.6619 13.9431 13.9431 15.6148 15.6148 18.3632 18.3632 18.4074 18.4074 18.7939 18.7939 22.9439 22.9439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 895 PWs) bands (ev): -63.6390 -63.6390 -33.3277 -33.3211 -32.1007 -32.0929 -32.0397 -32.0394 0.0196 0.0350 8.2771 8.2791 10.8033 10.8263 10.8905 10.8935 13.9389 13.9499 15.7037 15.7117 17.1274 17.1567 17.8742 17.8803 18.4756 18.5297 23.8731 23.8874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.7348 ( 904 PWs) bands (ev): -63.6362 -63.6362 -33.3413 -33.3281 -32.1183 -32.1004 -32.0512 -32.0484 0.2508 0.2831 8.4796 8.4831 10.7631 10.7999 10.9847 10.9915 14.0338 14.0653 15.6181 15.6488 16.1024 16.1187 17.7458 17.7699 18.1264 18.1909 24.8764 24.8901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 897 PWs) bands (ev): -63.6354 -63.6354 -33.3460 -33.3287 -32.1244 -32.0972 -32.0585 -32.0512 0.3091 0.3523 8.8488 8.8653 10.4678 10.5003 10.9125 10.9225 13.9314 13.9843 15.2977 15.3413 16.2708 16.2760 17.6282 17.7081 18.1494 18.1883 25.5527 25.5592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 899 PWs) bands (ev): -63.6370 -63.6370 -33.3404 -33.3230 -32.1190 -32.0908 -32.0522 -32.0439 0.1791 0.2217 9.1651 9.2008 9.9389 9.9440 10.7137 10.7251 14.5023 14.5639 14.9826 15.0277 16.6557 16.6733 17.4014 17.4678 18.7825 18.8212 25.9648 25.9707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 898 PWs) bands (ev): -63.6404 -63.6404 -33.3267 -33.3134 -32.1051 -32.0858 -32.0322 -32.0282 -0.0891 -0.0580 9.0010 9.0206 9.9171 9.9237 10.4576 10.4682 14.8458 14.8815 15.3913 15.4388 16.5007 16.5439 18.0604 18.0871 19.3455 19.3810 25.1393 25.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 899 PWs) bands (ev): -63.6444 -63.6444 -33.3099 -33.3032 -32.0867 -32.0784 -32.0123 -32.0115 -0.3969 -0.3823 8.7916 8.7931 10.1074 10.1151 10.2321 10.2401 14.9114 14.9406 15.4153 15.4273 17.0763 17.0782 18.9524 18.9548 19.6730 19.7025 23.8158 23.8287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 899 PWs) bands (ev): -63.6423 -63.6423 -33.3151 -33.3151 -32.0998 -32.0998 -32.0094 -32.0094 -0.2075 -0.2075 8.6768 8.6768 10.2320 10.2354 10.2354 10.2390 15.3322 15.3322 15.3578 15.3903 16.4495 16.4495 19.1296 19.1621 19.1719 19.1719 24.2037 24.2037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 904 PWs) bands (ev): -63.6428 -63.6428 -33.3161 -33.3095 -32.0962 -32.0886 -32.0146 -32.0146 -0.2580 -0.2431 8.7253 8.7261 10.1610 10.1812 10.3108 10.3115 14.9673 14.9924 15.4785 15.4860 16.6839 16.6847 18.9421 18.9492 19.3184 19.3585 24.1345 24.1449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 893 PWs) bands (ev): -63.6414 -63.6414 -33.3207 -33.3116 -32.0947 -32.0836 -32.0287 -32.0281 -0.1730 -0.1524 8.5900 8.5950 10.3328 10.3639 10.5520 10.5535 14.4474 14.4681 15.5992 15.6017 16.8889 16.9006 18.4832 18.4852 19.1008 19.1533 24.0212 24.0382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 895 PWs) bands (ev): -63.6390 -63.6390 -33.3277 -33.3211 -32.1007 -32.0929 -32.0397 -32.0394 0.0196 0.0350 8.2771 8.2791 10.8033 10.8263 10.8905 10.8935 13.9389 13.9499 15.7037 15.7117 17.1274 17.1567 17.8742 17.8803 18.4756 18.5297 23.8731 23.8874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3266 ( 902 PWs) bands (ev): -63.6365 -63.6365 -33.3340 -33.3340 -32.1106 -32.1106 -32.0460 -32.0460 0.2451 0.2451 8.0831 8.0831 11.1765 11.1765 11.2107 11.2107 13.7385 13.7385 15.8072 15.8072 17.2921 17.2921 17.3429 17.3429 17.4693 17.4693 24.0987 24.0987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.7757 ( 907 PWs) bands (ev): -63.6346 -63.6346 -33.3446 -33.3365 -32.1233 -32.1134 -32.0532 -32.0526 0.3889 0.4092 8.1475 8.1491 11.2805 11.3038 11.3296 11.3317 13.7475 13.7616 15.7589 15.7883 16.3098 16.3573 17.1477 17.1698 17.5026 17.5711 24.6193 24.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 904 PWs) bands (ev): -63.6342 -63.6342 -33.3490 -33.3343 -32.1267 -32.1056 -32.0610 -32.0567 0.4098 0.4470 8.4486 8.4556 11.0997 11.1478 11.1987 11.2111 13.5743 13.6156 15.5133 15.5584 16.0915 16.1247 17.5089 17.5281 17.5903 17.6190 25.1280 25.1403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.5307 ( 897 PWs) bands (ev): -63.6354 -63.6354 -33.3460 -33.3287 -32.1244 -32.0972 -32.0585 -32.0512 0.3091 0.3523 8.8488 8.8653 10.4678 10.5003 10.9125 10.9225 13.9314 13.9843 15.2977 15.3413 16.2708 16.2760 17.6282 17.7081 18.1494 18.1883 25.5527 25.5592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 905 PWs) bands (ev): -63.6378 -63.6378 -33.3372 -33.3224 -32.1195 -32.0990 -32.0387 -32.0352 0.1301 0.1662 9.0081 9.0337 10.0242 10.0328 10.5879 10.5962 14.7972 14.8616 15.2073 15.2460 16.1719 16.2080 18.0237 18.0713 18.7188 18.7514 25.7148 25.7167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 897 PWs) bands (ev): -63.6404 -63.6404 -33.3256 -33.3175 -32.1112 -32.1012 -32.0184 -32.0178 -0.0648 -0.0454 8.7712 8.7830 10.1555 10.1596 10.3372 10.3431 15.2359 15.2563 15.4742 15.5123 16.0952 16.1365 18.6143 18.6302 19.0749 19.0994 24.8133 24.8224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2041 ( 886 PWs) bands (ev): -63.6403 -63.6403 -33.3225 -33.3225 -32.1114 -32.1114 -32.0120 -32.0120 -0.0436 -0.0436 8.6672 8.6672 10.2696 10.2696 10.2702 10.2702 15.4808 15.4808 15.5346 15.5346 15.9735 15.9735 18.8728 18.8728 18.9028 18.9028 24.5571 24.5571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3266 ( 899 PWs) bands (ev): -63.6398 -63.6398 -33.3281 -33.3199 -32.1148 -32.1051 -32.0192 -32.0189 -0.0108 0.0087 8.7589 8.7692 10.1775 10.1871 10.3634 10.3658 15.2676 15.3241 15.5120 15.5275 15.9381 15.9709 18.7387 18.7420 18.7867 18.8135 24.8903 24.8960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0460 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4491 ( 902 PWs) bands (ev): -63.6382 -63.6382 -33.3349 -33.3217 -32.1158 -32.0986 -32.0368 -32.0348 0.0987 0.1305 8.7896 8.7976 10.2318 10.2582 10.6246 10.6293 14.6747 14.7228 15.5411 15.5650 15.9926 16.0057 18.3354 18.3523 18.5291 18.5811 25.1468 25.1546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5715 ( 904 PWs) bands (ev): -63.6362 -63.6362 -33.3413 -33.3281 -32.1183 -32.1004 -32.0512 -32.0484 0.2508 0.2831 8.4796 8.4831 10.7631 10.7999 10.9847 10.9915 14.0338 14.0653 15.6181 15.6488 16.1024 16.1187 17.7458 17.7699 18.1264 18.1909 24.8764 24.8901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 907 PWs) bands (ev): -63.6346 -63.6346 -33.3446 -33.3365 -32.1233 -32.1134 -32.0532 -32.0526 0.3889 0.4092 8.1475 8.1491 11.2805 11.3038 11.3296 11.3317 13.7475 13.7616 15.7589 15.7883 16.3098 16.3573 17.1477 17.1698 17.5026 17.5711 24.6193 24.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 934 PWs) bands (ev): -63.6342 -63.6342 -33.3430 -33.3430 -32.1232 -32.1232 -32.0524 -32.0524 0.4519 0.4519 8.0174 8.0174 11.4381 11.4381 11.4753 11.4753 13.7724 13.7724 15.8819 15.8819 16.7532 16.7532 16.8683 16.8683 16.8807 16.8807 24.5444 24.5444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7507 0.7507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.1225 ( 903 PWs) bands (ev): -63.6537 -63.6537 -33.2722 -33.2707 -32.0243 -32.0226 -31.9980 -31.9979 -1.1623 -1.1593 9.1152 9.1259 9.9414 9.9590 9.9759 9.9774 14.7506 14.7604 15.2408 15.2500 19.3860 19.3914 19.9591 19.9706 20.2076 20.2318 21.2439 21.2551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 911 PWs) bands (ev): -63.6554 -63.6554 -33.2662 -33.2647 -32.0160 -32.0139 -31.9935 -31.9932 -1.2910 -1.2882 9.2717 9.2859 9.8673 9.8680 9.8831 9.8910 14.9025 14.9229 15.1500 15.1700 19.6568 19.6831 19.8117 19.8516 20.4784 20.5005 21.0187 21.0288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 899 PWs) bands (ev): -63.6494 -63.6494 -33.2893 -33.2849 -32.0500 -32.0443 -32.0089 -32.0076 -0.8213 -0.8125 8.8655 8.8769 10.0797 10.0922 10.1477 10.1614 14.5699 14.5871 15.3506 15.3628 18.7556 18.7833 19.1376 19.1564 20.0476 20.0844 22.2520 22.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 903 PWs) bands (ev): -63.6441 -63.6441 -33.3109 -33.3024 -32.0828 -32.0715 -32.0208 -32.0187 -0.3888 -0.3700 8.7595 8.7681 10.1110 10.1297 10.3577 10.3771 14.6057 14.6316 15.5028 15.5077 17.3486 17.3599 18.6237 18.6406 19.6413 19.6838 23.7115 23.7314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 899 PWs) bands (ev): -63.6398 -63.6398 -33.3287 -33.3167 -32.1091 -32.0935 -32.0300 -32.0276 -0.0318 -0.0035 8.8430 8.8570 10.0716 10.0899 10.5060 10.5283 14.8650 14.9035 15.4704 15.5175 16.2345 16.2741 18.2638 18.2936 19.0700 19.1149 25.0123 25.0283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732-0.6124 ( 900 PWs) bands (ev): -63.6382 -63.6382 -33.3355 -33.3222 -32.1191 -32.1019 -32.0333 -32.0310 0.1054 0.1378 8.9296 8.9505 10.0453 10.0602 10.5556 10.5789 14.9065 14.9752 15.3796 15.4400 15.9590 16.0020 18.2550 18.3171 18.6562 18.7124 25.5414 25.5516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0103 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.1633 ( 896 PWs) bands (ev): -63.6480 -63.6480 -33.2946 -33.2906 -32.0619 -32.0573 -32.0065 -32.0064 -0.7022 -0.6938 8.8265 8.8361 10.0795 10.1034 10.1696 10.1718 14.7289 14.7462 15.3170 15.3302 18.0370 18.0448 19.4531 19.4668 19.8639 19.9017 22.7079 22.7213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 902 PWs) bands (ev): -63.6501 -63.6501 -33.2871 -33.2831 -32.0503 -32.0449 -32.0030 -32.0023 -0.8679 -0.8597 8.9623 8.9721 10.0103 10.0224 10.0554 10.0625 14.7964 14.8236 15.2298 15.2531 18.4920 18.5024 19.4189 19.4220 20.1951 20.2233 22.3150 22.3287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 899 PWs) bands (ev): -63.6494 -63.6494 -33.2893 -33.2849 -32.0500 -32.0443 -32.0089 -32.0076 -0.8213 -0.8125 8.8655 8.8769 10.0797 10.0922 10.1477 10.1614 14.5699 14.5871 15.3506 15.3628 18.7556 18.7833 19.1376 19.1564 20.0476 20.0844 22.2520 22.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 899 PWs) bands (ev): -63.6464 -63.6464 -33.3000 -33.2960 -32.0634 -32.0587 -32.0183 -32.0183 -0.5772 -0.5687 8.6130 8.6205 10.3031 10.3239 10.3713 10.3716 14.2821 14.2920 15.4884 15.4925 18.3774 18.3976 18.9753 18.9803 19.5353 19.5799 22.5969 22.6133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 895 PWs) bands (ev): -63.6421 -63.6421 -33.3174 -33.3097 -32.0874 -32.0775 -32.0315 -32.0294 -0.2293 -0.2119 8.4923 8.4996 10.4229 10.4326 10.6301 10.6523 14.1990 14.2151 15.6082 15.6121 17.4625 17.4895 18.2140 18.2475 19.1878 19.2409 23.6069 23.6282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.7757 ( 897 PWs) bands (ev): -63.6382 -63.6382 -33.3341 -33.3211 -32.1096 -32.0921 -32.0445 -32.0407 0.0878 0.1189 8.6209 8.6324 10.3640 10.3815 10.8444 10.8751 14.3345 14.3622 15.5235 15.5714 16.3780 16.4044 17.7622 17.8033 18.7791 18.8397 24.8226 24.8450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 897 PWs) bands (ev): -63.6362 -63.6362 -33.3431 -33.3265 -32.1214 -32.0973 -32.0529 -32.0472 0.2502 0.2914 8.9037 8.9223 10.2102 10.2292 10.9144 10.9494 14.2251 14.2767 15.3253 15.3904 16.0679 16.0994 17.7138 17.7871 18.4074 18.4778 25.6507 25.6713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.5307 ( 902 PWs) bands (ev): -63.6368 -63.6368 -33.3411 -33.3241 -32.1194 -32.0935 -32.0518 -32.0448 0.1994 0.2411 9.0654 9.0957 9.9896 9.9970 10.8219 10.8549 14.4287 14.4844 15.1097 15.1690 16.3571 16.3866 17.5531 17.6155 18.6933 18.7481 25.9007 25.9211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 900 PWs) bands (ev): -63.6398 -63.6398 -33.3288 -33.3149 -32.1047 -32.0842 -32.0391 -32.0337 -0.0442 -0.0117 8.9043 8.9244 9.9988 10.0058 10.6113 10.6385 14.6332 14.6675 15.4159 15.4641 16.5755 16.6106 17.8453 17.8789 19.2357 19.2839 25.0566 25.0801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 903 PWs) bands (ev): -63.6441 -63.6441 -33.3109 -33.3024 -32.0828 -32.0715 -32.0208 -32.0187 -0.3888 -0.3700 8.7595 8.7681 10.1110 10.1297 10.3577 10.3771 14.6057 14.6316 15.5028 15.5077 17.3486 17.3599 18.6237 18.6406 19.6413 19.6838 23.7115 23.7314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 904 PWs) bands (ev): -63.6428 -63.6428 -33.3161 -33.3095 -32.0962 -32.0886 -32.0146 -32.0146 -0.2580 -0.2431 8.7253 8.7261 10.1610 10.1811 10.3107 10.3115 14.9673 14.9924 15.4785 15.4860 16.6839 16.6847 18.9421 18.9492 19.3184 19.3585 24.1345 24.1449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 899 PWs) bands (ev): -63.6444 -63.6444 -33.3099 -33.3032 -32.0867 -32.0784 -32.0123 -32.0115 -0.3969 -0.3823 8.7916 8.7931 10.1074 10.1151 10.2321 10.2401 14.9114 14.9406 15.4153 15.4273 17.0763 17.0782 18.9524 18.9548 19.6730 19.7025 23.8158 23.8287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 903 PWs) bands (ev): -63.6441 -63.6441 -33.3109 -33.3024 -32.0828 -32.0715 -32.0208 -32.0187 -0.3888 -0.3700 8.7595 8.7681 10.1110 10.1297 10.3577 10.3771 14.6057 14.6316 15.5028 15.5077 17.3486 17.3599 18.6237 18.6406 19.6413 19.6838 23.7115 23.7314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 895 PWs) bands (ev): -63.6421 -63.6421 -33.3174 -33.3097 -32.0874 -32.0775 -32.0315 -32.0294 -0.2293 -0.2119 8.4923 8.4996 10.4229 10.4326 10.6301 10.6523 14.1990 14.2151 15.6082 15.6121 17.4625 17.4895 18.2140 18.2475 19.1878 19.2409 23.6069 23.6282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2858 ( 895 PWs) bands (ev): -63.6390 -63.6390 -33.3277 -33.3211 -32.1007 -32.0929 -32.0397 -32.0394 0.0196 0.0350 8.2771 8.2791 10.8033 10.8263 10.8905 10.8935 13.9389 13.9499 15.7037 15.7117 17.1274 17.1567 17.8742 17.8803 18.4756 18.5297 23.8731 23.8874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4041-0.8165 ( 897 PWs) bands (ev): -63.6362 -63.6362 -33.3398 -33.3294 -32.1157 -32.1028 -32.0506 -32.0487 0.2518 0.2773 8.2976 8.3027 10.8858 10.8924 11.1792 11.2072 13.9093 13.9236 15.6377 15.6838 16.4745 16.4884 17.2878 17.3334 18.1827 18.2499 24.5746 24.5941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4041-0.6940 ( 903 PWs) bands (ev): -63.6346 -63.6346 -33.3480 -33.3323 -32.1239 -32.1018 -32.0616 -32.0571 0.3764 0.4159 8.5543 8.5623 10.7732 10.7914 11.2955 11.3359 13.7255 13.7578 15.3366 15.4097 16.1265 16.1617 17.2321 17.2946 18.0584 18.1359 25.2774 25.3006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 905 PWs) bands (ev): -63.6348 -63.6348 -33.3485 -33.3300 -32.1245 -32.0942 -32.0663 -32.0567 0.3539 0.4002 8.9028 8.9204 10.3913 10.4118 11.1417 11.1838 13.7379 13.7873 15.1838 15.2447 16.2982 16.3173 17.2850 17.3694 18.2384 18.3066 25.7428 25.7667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 902 PWs) bands (ev): -63.6368 -63.6368 -33.3411 -33.3241 -32.1194 -32.0935 -32.0518 -32.0448 0.1994 0.2411 9.0654 9.0957 9.9896 9.9970 10.8219 10.8549 14.4287 14.4844 15.1097 15.1690 16.3571 16.3866 17.5531 17.6155 18.6933 18.7481 25.9007 25.9211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 899 PWs) bands (ev): -63.6398 -63.6398 -33.3287 -33.3167 -32.1091 -32.0935 -32.0300 -32.0276 -0.0318 -0.0035 8.8430 8.8570 10.0716 10.0899 10.5060 10.5283 14.8650 14.9035 15.4704 15.5175 16.2345 16.2741 18.2638 18.2936 19.0700 19.1149 25.0123 25.0283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1633 ( 899 PWs) bands (ev): -63.6398 -63.6398 -33.3281 -33.3199 -32.1148 -32.1051 -32.0192 -32.0189 -0.0108 0.0087 8.7589 8.7692 10.1775 10.1871 10.3634 10.3658 15.2676 15.3241 15.5120 15.5275 15.9381 15.9709 18.7387 18.7420 18.7867 18.8135 24.8903 24.8960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0460 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.2858 ( 897 PWs) bands (ev): -63.6404 -63.6404 -33.3256 -33.3175 -32.1112 -32.1012 -32.0184 -32.0178 -0.0648 -0.0454 8.7712 8.7830 10.1555 10.1596 10.3372 10.3431 15.2359 15.2563 15.4742 15.5123 16.0952 16.1365 18.6143 18.6302 19.0749 19.0994 24.8133 24.8224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4082 ( 899 PWs) bands (ev): -63.6398 -63.6398 -33.3287 -33.3167 -32.1091 -32.0935 -32.0300 -32.0276 -0.0318 -0.0035 8.8430 8.8570 10.0716 10.0899 10.5060 10.5283 14.8650 14.9035 15.4704 15.5175 16.2345 16.2741 18.2638 18.2936 19.0700 19.1149 25.0123 25.0283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5307 ( 897 PWs) bands (ev): -63.6382 -63.6382 -33.3341 -33.3211 -32.1096 -32.0921 -32.0445 -32.0407 0.0878 0.1189 8.6209 8.6324 10.3640 10.3815 10.8444 10.8751 14.3345 14.3622 15.5235 15.5714 16.3780 16.4044 17.7622 17.8033 18.7791 18.8397 24.8226 24.8450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 897 PWs) bands (ev): -63.6362 -63.6362 -33.3398 -33.3294 -32.1157 -32.1028 -32.0506 -32.0487 0.2518 0.2773 8.2976 8.3027 10.8858 10.8924 11.1792 11.2072 13.9093 13.9236 15.6377 15.6838 16.4745 16.4884 17.2878 17.3334 18.1827 18.2499 24.5746 24.5941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.4491 ( 907 PWs) bands (ev): -63.6346 -63.6346 -33.3446 -33.3365 -32.1233 -32.1134 -32.0532 -32.0526 0.3889 0.4092 8.1475 8.1491 11.2805 11.3038 11.3296 11.3317 13.7475 13.7616 15.7589 15.7883 16.3098 16.3573 17.1477 17.1698 17.5026 17.5711 24.6193 24.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.3266 ( 904 PWs) bands (ev): -63.6340 -63.6340 -33.3484 -33.3369 -32.1262 -32.1122 -32.0576 -32.0567 0.4340 0.4628 8.2479 8.2503 11.1905 11.1971 11.4534 11.4835 13.6777 13.6906 15.5258 15.5979 16.2221 16.2338 16.9515 16.9738 17.6667 17.7453 24.9019 24.9203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 903 PWs) bands (ev): -63.6346 -63.6346 -33.3480 -33.3323 -32.1239 -32.1018 -32.0616 -32.0571 0.3764 0.4159 8.5543 8.5623 10.7732 10.7914 11.2955 11.3359 13.7255 13.7578 15.3366 15.4097 16.1265 16.1617 17.2321 17.2946 18.0584 18.1359 25.2774 25.3006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 897 PWs) bands (ev): -63.6362 -63.6362 -33.3431 -33.3265 -32.1214 -32.0973 -32.0529 -32.0472 0.2502 0.2914 8.9037 8.9223 10.2102 10.2292 10.9144 10.9494 14.2251 14.2767 15.3253 15.3904 16.0679 16.0994 17.7138 17.7871 18.4074 18.4778 25.6507 25.6713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0408 ( 900 PWs) bands (ev): -63.6382 -63.6382 -33.3355 -33.3222 -32.1191 -32.1019 -32.0333 -32.0310 0.1054 0.1378 8.9296 8.9505 10.0453 10.0602 10.5556 10.5789 14.9065 14.9752 15.3796 15.4400 15.9590 16.0020 18.2550 18.3171 18.6562 18.7124 25.5414 25.5516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0103 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 893 PWs) bands (ev): -63.6414 -63.6414 -33.3207 -33.3116 -32.0947 -32.0836 -32.0287 -32.0281 -0.1730 -0.1524 8.5900 8.5950 10.3328 10.3639 10.5520 10.5535 14.4474 14.4681 15.5992 15.6017 16.8889 16.9006 18.4832 18.4852 19.1008 19.1533 24.0212 24.0382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.1225 ( 903 PWs) bands (ev): -63.6441 -63.6441 -33.3109 -33.3024 -32.0828 -32.0715 -32.0208 -32.0187 -0.3888 -0.3700 8.7595 8.7681 10.1110 10.1297 10.3577 10.3771 14.6057 14.6316 15.5028 15.5077 17.3486 17.3599 18.6237 18.6406 19.6413 19.6838 23.7115 23.7314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 909 PWs) bands (ev): -63.6452 -63.6452 -33.3075 -33.2984 -32.0785 -32.0653 -32.0185 -32.0158 -0.4721 -0.4522 8.9042 8.9058 9.9849 10.0009 10.2568 10.2669 14.6994 14.7334 15.4563 15.4675 17.5214 17.5345 18.5679 18.5855 19.8936 19.9273 23.6964 23.7152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 897 PWs) bands (ev): -63.6382 -63.6382 -33.3341 -33.3211 -32.1096 -32.0921 -32.0445 -32.0407 0.0878 0.1189 8.6209 8.6324 10.3640 10.3815 10.8444 10.8751 14.3345 14.3622 15.5235 15.5714 16.3780 16.4044 17.7622 17.8033 18.7791 18.8397 24.8226 24.8450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 902 PWs) bands (ev): -63.6356 -63.6356 -33.3452 -33.3279 -32.1200 -32.0940 -32.0614 -32.0539 0.2935 0.3363 8.8249 8.8442 10.3048 10.3100 11.1559 11.2008 14.0420 14.0763 15.1349 15.2067 16.2950 16.3075 17.2416 17.3041 18.4907 18.5614 25.6381 25.6669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 902 PWs) bands (ev): -63.6346 -63.6346 -33.3494 -33.3304 -32.1233 -32.0924 -32.0699 -32.0601 0.3705 0.4181 8.9494 8.9657 10.3029 10.3116 11.2912 11.3417 13.7164 13.7558 15.0978 15.1739 16.1606 16.1820 17.2305 17.2989 18.3114 18.3895 25.8927 25.9245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 902 PWs) bands (ev): -63.6382 -63.6382 -33.3349 -33.3217 -32.1158 -32.0986 -32.0368 -32.0348 0.0987 0.1305 8.7896 8.7976 10.2318 10.2582 10.6246 10.6293 14.6747 14.7228 15.5411 15.5650 15.9926 16.0057 18.3354 18.3523 18.5291 18.5811 25.1468 25.1546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.2449 ( 899 PWs) bands (ev): -63.6398 -63.6398 -33.3287 -33.3167 -32.1091 -32.0935 -32.0300 -32.0276 -0.0318 -0.0035 8.8430 8.8570 10.0716 10.0899 10.5060 10.5283 14.8650 14.9035 15.4704 15.5175 16.2345 16.2741 18.2638 18.2936 19.0700 19.1149 25.0123 25.0283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 898 PWs) bands (ev): -63.6404 -63.6404 -33.3267 -33.3134 -32.1051 -32.0858 -32.0322 -32.0282 -0.0891 -0.0580 9.0010 9.0206 9.9171 9.9237 10.4576 10.4682 14.8458 14.8815 15.3913 15.4388 16.5007 16.5439 18.0604 18.0871 19.3455 19.3810 25.1393 25.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 900 PWs) bands (ev): -63.6398 -63.6398 -33.3288 -33.3149 -32.1047 -32.0842 -32.0391 -32.0337 -0.0442 -0.0117 8.9043 8.9244 9.9988 10.0058 10.6113 10.6385 14.6332 14.6675 15.4159 15.4641 16.5755 16.6106 17.8453 17.8789 19.2357 19.2839 25.0566 25.0801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 897 PWs) bands (ev): -63.6382 -63.6382 -33.3341 -33.3211 -32.1096 -32.0921 -32.0445 -32.0407 0.0878 0.1189 8.6209 8.6324 10.3640 10.3815 10.8444 10.8751 14.3345 14.3622 15.5235 15.5714 16.3780 16.4044 17.7622 17.8033 18.7791 18.8397 24.8226 24.8450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 904 PWs) bands (ev): -63.6362 -63.6362 -33.3413 -33.3281 -32.1183 -32.1004 -32.0512 -32.0484 0.2508 0.2831 8.4796 8.4831 10.7631 10.7999 10.9847 10.9915 14.0338 14.0653 15.6181 15.6488 16.1024 16.1187 17.7458 17.7699 18.1264 18.1909 24.8764 24.8901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 903 PWs) bands (ev): -63.6346 -63.6346 -33.3480 -33.3323 -32.1239 -32.1018 -32.0616 -32.0571 0.3764 0.4159 8.5543 8.5623 10.7732 10.7914 11.2955 11.3359 13.7255 13.7578 15.3366 15.4097 16.1265 16.1617 17.2321 17.2946 18.0584 18.1359 25.2774 25.3006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 896 PWs) bands (ev): -63.6339 -63.6339 -33.3513 -33.3327 -32.1240 -32.0957 -32.0712 -32.0642 0.4193 0.4660 8.7718 8.7769 10.5915 10.6006 11.4577 11.5089 13.5454 13.5644 15.0460 15.1268 16.1681 16.1711 17.0859 17.1230 18.1788 18.2596 25.6926 25.7244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 902 PWs) bands (ev): -63.6346 -63.6346 -33.3494 -33.3304 -32.1233 -32.0924 -32.0699 -32.0601 0.3705 0.4181 8.9494 8.9657 10.3029 10.3116 11.2912 11.3417 13.7164 13.7558 15.0978 15.1739 16.1606 16.1820 17.2305 17.2989 18.3114 18.3895 25.8927 25.9245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 897 PWs) bands (ev): -63.6362 -63.6362 -33.3431 -33.3265 -32.1214 -32.0973 -32.0529 -32.0472 0.2502 0.2914 8.9037 8.9223 10.2102 10.2292 10.9144 10.9494 14.2251 14.2767 15.3253 15.3904 16.0679 16.0994 17.7138 17.7871 18.4074 18.4778 25.6507 25.6713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0816 ( 905 PWs) bands (ev): -63.6378 -63.6378 -33.3372 -33.3224 -32.1195 -32.0990 -32.0387 -32.0352 0.1301 0.1662 9.0081 9.0337 10.0242 10.0328 10.5879 10.5962 14.7972 14.8616 15.2073 15.2460 16.1719 16.2080 18.0237 18.0713 18.7188 18.7514 25.7148 25.7167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 900 PWs) bands (ev): -63.6382 -63.6382 -33.3355 -33.3222 -32.1191 -32.1019 -32.0333 -32.0310 0.1054 0.1378 8.9296 8.9505 10.0453 10.0602 10.5556 10.5789 14.9065 14.9752 15.3796 15.4400 15.9590 16.0020 18.2550 18.3171 18.6562 18.7124 25.5414 25.5516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0103 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.4491 ( 902 PWs) bands (ev): -63.6368 -63.6368 -33.3411 -33.3241 -32.1194 -32.0935 -32.0518 -32.0448 0.1994 0.2411 9.0654 9.0957 9.9896 9.9970 10.8219 10.8549 14.4287 14.4844 15.1097 15.1690 16.3571 16.3866 17.5531 17.6155 18.6933 18.7481 25.9007 25.9211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 902 PWs) bands (ev): -63.6356 -63.6356 -33.3452 -33.3279 -32.1200 -32.0940 -32.0614 -32.0539 0.2935 0.3363 8.8249 8.8442 10.3048 10.3100 11.1559 11.2008 14.0420 14.0763 15.1349 15.2067 16.2950 16.3075 17.2416 17.3041 18.4907 18.5614 25.6381 25.6669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 903 PWs) bands (ev): -63.6346 -63.6346 -33.3480 -33.3323 -32.1239 -32.1018 -32.0616 -32.0571 0.3764 0.4159 8.5543 8.5623 10.7732 10.7914 11.2955 11.3359 13.7255 13.7578 15.3366 15.4097 16.1265 16.1617 17.2321 17.2946 18.0584 18.1359 25.2774 25.3006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 904 PWs) bands (ev): -63.6342 -63.6342 -33.3490 -33.3343 -32.1267 -32.1056 -32.0610 -32.0567 0.4098 0.4470 8.4486 8.4556 11.0997 11.1478 11.1987 11.2111 13.5743 13.6156 15.5133 15.5584 16.0915 16.1247 17.5089 17.5281 17.5903 17.6190 25.1280 25.1403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0408 ( 897 PWs) bands (ev): -63.6354 -63.6354 -33.3460 -33.3287 -32.1244 -32.0972 -32.0585 -32.0512 0.3091 0.3523 8.8488 8.8653 10.4678 10.5003 10.9125 10.9225 13.9314 13.9843 15.2977 15.3413 16.2708 16.2760 17.6282 17.7081 18.1494 18.1883 25.5527 25.5592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 897 PWs) bands (ev): -63.6362 -63.6362 -33.3431 -33.3265 -32.1214 -32.0973 -32.0529 -32.0472 0.2502 0.2914 8.9037 8.9223 10.2102 10.2292 10.9144 10.9494 14.2251 14.2767 15.3253 15.3904 16.0679 16.0994 17.7138 17.7871 18.4074 18.4778 25.6507 25.6713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2858 ( 902 PWs) bands (ev): -63.6368 -63.6368 -33.3411 -33.3241 -32.1194 -32.0935 -32.0518 -32.0448 0.1994 0.2411 9.0654 9.0957 9.9896 9.9970 10.8219 10.8549 14.4287 14.4844 15.1097 15.1690 16.3571 16.3866 17.5531 17.6155 18.6933 18.7481 25.9007 25.9211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 899 PWs) bands (ev): -63.6370 -63.6370 -33.3404 -33.3230 -32.1190 -32.0908 -32.0522 -32.0439 0.1791 0.2217 9.1651 9.2008 9.9389 9.9440 10.7137 10.7251 14.5023 14.5639 14.9826 15.0277 16.6557 16.6733 17.4014 17.4678 18.7825 18.8212 25.9648 25.9707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 905 PWs) bands (ev): -63.6348 -63.6348 -33.3485 -33.3300 -32.1245 -32.0942 -32.0663 -32.0567 0.3539 0.4002 8.9028 8.9204 10.3913 10.4118 11.1417 11.1838 13.7379 13.7873 15.1838 15.2447 16.2982 16.3173 17.2850 17.3694 18.2384 18.3066 25.7428 25.7667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 902 PWs) bands (ev): -63.6346 -63.6346 -33.3494 -33.3304 -32.1233 -32.0924 -32.0699 -32.0601 0.3705 0.4181 8.9494 8.9657 10.3029 10.3116 11.2912 11.3417 13.7164 13.7558 15.0978 15.1739 16.1606 16.1820 17.2305 17.2989 18.3114 18.3895 25.8927 25.9245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 15.8969 ev ! total energy = -230.72774377 Ry Harris-Foulkes estimate = -230.72774095 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -102.39752813 Ry hartree contribution = 62.41913089 Ry xc contribution = -30.71922242 Ry ewald contribution = -160.03011349 Ry smearing contrib. (-TS) = -0.00001062 Ry convergence has been achieved in 11 iterations Writing output data file MnN.save init_run : 4.76s CPU 25.94s WALL ( 1 calls) electrons : 67.67s CPU 71.32s WALL ( 1 calls) Called by init_run: wfcinit : 1.85s CPU 5.18s WALL ( 1 calls) potinit : 0.58s CPU 2.55s WALL ( 1 calls) Called by electrons: c_bands : 56.55s CPU 57.28s WALL ( 11 calls) sum_band : 9.37s CPU 10.20s WALL ( 11 calls) v_of_rho : 0.30s CPU 1.66s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.29s CPU 1.16s WALL ( 12 calls) newd : 0.97s CPU 1.40s WALL ( 12 calls) mix_rho : 0.37s CPU 1.47s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.15s WALL ( 2668 calls) cegterg : 54.64s CPU 54.67s WALL ( 1276 calls) Called by sum_band: sum_band:bec : 0.37s CPU 0.84s WALL ( 1276 calls) addusdens : 0.40s CPU 0.40s WALL ( 11 calls) Called by *egterg: h_psi : 32.40s CPU 34.14s WALL ( 4320 calls) s_psi : 1.87s CPU 2.32s WALL ( 4320 calls) g_psi : 0.01s CPU 0.04s WALL ( 2928 calls) cdiaghg : 11.46s CPU 11.75s WALL ( 4204 calls) cegterg:over : 4.04s CPU 3.34s WALL ( 2928 calls) cegterg:upda : 0.12s CPU 0.26s WALL ( 2928 calls) cegterg:last : 0.02s CPU 0.15s WALL ( 1276 calls) Called by h_psi: h_psi:vloc : 28.13s CPU 29.41s WALL ( 4320 calls) h_psi:vnl : 4.26s CPU 4.70s WALL ( 4320 calls) add_vuspsi : 0.46s CPU 1.50s WALL ( 4320 calls) General routines calbec : 5.24s CPU 4.13s WALL ( 5596 calls) fft : 0.91s CPU 2.59s WALL ( 356 calls) ffts : 0.06s CPU 0.06s WALL ( 92 calls) fftw : 31.31s CPU 32.34s WALL ( 419780 calls) interpolate : 0.29s CPU 0.30s WALL ( 92 calls) Parallel routines fft_scatter : 23.07s CPU 24.00s WALL ( 420228 calls) PWSCF : 1m21.30s CPU 2m29.71s WALL This run was terminated on: 21: 7:22 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=