Program PWSCF v.5.1.1 starts on 25Aug2015 at 22:11:16 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 16 9 3 303 120 22 Max 17 10 4 307 128 25 Sum 793 433 151 14553 5961 1139 bravais-lattice index = 14 lattice parameter (alat) = 5.9690 a.u. unit-cell volume = 150.3780 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 44.0000 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)= 5.968975 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 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 PseudoPot. # 2 for Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) Ga 13.00 69.72300 Ga( 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: 14553 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 5961 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 34, 26) NL pseudopotentials 0.01 Mb ( 17, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 304) G-vector shells 0.00 Mb ( 149) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 34, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 17.99728, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 57.3 secs per-process dynamical memory: 24.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 67.3 secs total energy = -191.46411494 Ry Harris-Foulkes estimate = -191.68409733 Ry estimated scf accuracy < 0.53011916 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 2.0 total cpu time spent up to now is 72.3 secs total energy = -191.53344478 Ry Harris-Foulkes estimate = -191.53867866 Ry estimated scf accuracy < 0.02290318 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 1.3 total cpu time spent up to now is 76.6 secs total energy = -191.53459109 Ry Harris-Foulkes estimate = -191.53524752 Ry estimated scf accuracy < 0.00587196 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.26E-05, avg # of iterations = 1.0 total cpu time spent up to now is 80.6 secs total energy = -191.53475424 Ry Harris-Foulkes estimate = -191.53476131 Ry estimated scf accuracy < 0.00025876 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 2.8 total cpu time spent up to now is 86.0 secs total energy = -191.53478064 Ry Harris-Foulkes estimate = -191.53478458 Ry estimated scf accuracy < 0.00000843 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.68E-08, avg # of iterations = 2.0 total cpu time spent up to now is 90.8 secs total energy = -191.53478302 Ry Harris-Foulkes estimate = -191.53478149 Ry estimated scf accuracy < 0.00000446 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 2.0 total cpu time spent up to now is 95.3 secs total energy = -191.53478333 Ry Harris-Foulkes estimate = -191.53478331 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.33E-11, avg # of iterations = 2.7 total cpu time spent up to now is 101.3 secs total energy = -191.53478333 Ry Harris-Foulkes estimate = -191.53478334 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.32E-11, avg # of iterations = 1.9 total cpu time spent up to now is 105.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 725 PWs) bands (ev): -6.0624 -6.0624 -3.5519 -3.5519 -3.5519 -3.5519 -3.2017 -3.2017 -2.9367 -2.9367 -2.9367 -2.9367 10.1146 10.1146 10.1256 10.1256 10.1256 10.1256 12.0298 12.0298 20.3930 20.3930 20.7244 20.7244 20.7244 20.7244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1225 ( 737 PWs) bands (ev): -5.9462 -5.9462 -3.5547 -3.5346 -3.5209 -3.5209 -3.1803 -3.1803 -2.9421 -2.9391 -2.9391 -2.9193 9.0315 9.0315 10.0064 10.0064 10.0123 10.0196 12.8669 12.8669 20.0798 20.0798 20.7037 20.7037 20.8906 20.8912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 733 PWs) bands (ev): -5.6509 -5.6509 -3.5447 -3.5120 -3.4104 -3.4104 -3.1156 -3.1156 -2.9294 -2.9203 -2.9203 -2.8923 7.1849 7.1849 9.7321 9.7321 9.7414 9.7528 13.9520 13.9520 19.3177 19.3177 20.9515 20.9515 21.1465 21.1476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 751 PWs) bands (ev): -5.3307 -5.3307 -3.5309 -3.4988 -3.2480 -3.2480 -3.0665 -3.0665 -2.8973 -2.8606 -2.6904 -2.6904 5.2584 5.2584 9.4219 9.4219 9.4368 9.4480 14.6432 14.6432 18.9425 18.9425 20.9230 20.9230 21.0855 21.0859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 745 PWs) bands (ev): -5.1343 -5.1343 -3.5183 -3.4990 -3.1481 -3.1481 -3.0691 -3.0691 -2.8580 -2.8358 -2.1217 -2.1217 3.6221 3.6221 9.1901 9.1901 9.2111 9.2179 14.9022 14.9022 18.9434 18.9434 20.6899 20.6899 20.8237 20.8248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 754 PWs) bands (ev): -5.0767 -5.0767 -3.5076 -3.5076 -3.1173 -3.1173 -3.0740 -3.0740 -2.8335 -2.8335 -1.7506 -1.7506 2.8965 2.8965 9.1051 9.1051 9.1308 9.1308 14.9487 14.9487 18.9910 18.9910 20.5726 20.5726 20.6976 20.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.0408 ( 737 PWs) bands (ev): -5.9462 -5.9462 -3.5547 -3.5346 -3.5209 -3.5209 -3.1803 -3.1803 -2.9421 -2.9391 -2.9391 -2.9193 9.0315 9.0315 10.0064 10.0064 10.0123 10.0196 12.8669 12.8669 20.0798 20.0798 20.7037 20.7037 20.8906 20.8912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 733 PWs) bands (ev): -5.9079 -5.9079 -3.5384 -3.5384 -3.5145 -3.5145 -3.1730 -3.1730 -2.9487 -2.9487 -2.9198 -2.9198 9.0487 9.0487 9.7863 9.7863 9.8024 9.8024 13.1339 13.1339 19.7513 19.7513 20.8623 20.8623 21.0519 21.0519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 745 PWs) bands (ev): -5.6756 -5.6715 -3.5332 -3.5010 -3.4684 -3.4087 -3.1322 -3.1107 -2.9580 -2.9380 -2.9053 -2.8844 7.6869 7.6978 9.4439 9.4478 9.5565 9.5822 14.0509 14.0636 19.0773 19.0789 21.0145 21.0289 21.3277 21.3299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 745 PWs) bands (ev): -5.3725 -5.3588 -3.5215 -3.4837 -3.3528 -3.2234 -3.0619 -3.0572 -2.9226 -2.9045 -2.7736 -2.7235 5.9010 5.9062 9.1141 9.1190 9.2154 9.2442 14.8802 14.8989 18.6852 18.7000 20.6350 20.6457 21.4325 21.4335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 745 PWs) bands (ev): -5.1547 -5.1303 -3.5100 -3.4812 -3.2428 -3.1226 -3.0586 -3.0455 -2.8695 -2.8637 -2.2908 -2.2108 4.2016 4.2027 8.8231 8.8531 8.9240 8.9251 15.3443 15.3622 18.4809 18.5114 20.4730 20.5067 21.2388 21.2413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 747 PWs) bands (ev): -5.0674 -5.0376 -3.4996 -3.4891 -3.1872 -3.0965 -3.0663 -3.0408 -2.8450 -2.8440 -1.7618 -1.6916 3.1250 3.1300 8.5284 8.5519 8.9152 8.9180 15.5206 15.5356 18.3375 18.3702 20.6094 20.6488 21.0103 21.0154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.5307 ( 745 PWs) bands (ev): -5.0852 -5.0553 -3.5001 -3.4901 -3.1990 -3.0993 -3.0618 -3.0491 -2.8550 -2.8427 -1.8950 -1.8164 3.3683 3.3732 8.4103 8.4292 9.0936 9.0996 15.5345 15.5491 18.3996 18.4346 20.5542 20.5936 20.9679 20.9736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 742 PWs) bands (ev): -5.2159 -5.1919 -3.5117 -3.4862 -3.2774 -3.1440 -3.0593 -3.0487 -2.8850 -2.8676 -2.5005 -2.3915 4.7311 4.7319 8.5152 8.5324 9.4044 9.4128 15.3142 15.3302 18.6616 18.6941 20.4030 20.4320 21.1249 21.1282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 745 PWs) bands (ev): -5.4752 -5.4625 -3.5250 -3.4953 -3.4008 -3.2723 -3.0946 -3.0570 -2.9189 -2.9122 -2.8913 -2.7858 6.4781 6.4851 8.8531 8.8730 9.7465 9.7555 14.6739 14.6903 19.0287 19.0389 20.5915 20.5948 21.2220 21.2228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 747 PWs) bands (ev): -5.7723 -5.7685 -3.5414 -3.5167 -3.4949 -3.4419 -3.1563 -3.1306 -2.9472 -2.9369 -2.9354 -2.8931 8.0724 8.0869 9.4214 9.4433 9.9872 9.9945 13.6818 13.6944 19.5573 19.5673 20.8181 20.8457 21.0360 21.0412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 733 PWs) bands (ev): -5.6509 -5.6509 -3.5447 -3.5120 -3.4104 -3.4104 -3.1156 -3.1156 -2.9294 -2.9203 -2.9203 -2.8923 7.1849 7.1849 9.7321 9.7321 9.7414 9.7528 13.9520 13.9520 19.3177 19.3177 20.9515 20.9515 21.1465 21.1476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 745 PWs) bands (ev): -5.6756 -5.6715 -3.5332 -3.5010 -3.4684 -3.4087 -3.1322 -3.1107 -2.9580 -2.9380 -2.9053 -2.8844 7.6869 7.6978 9.4439 9.4478 9.5565 9.5822 14.0509 14.0636 19.0773 19.0789 21.0145 21.0289 21.3277 21.3299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 745 PWs) bands (ev): -5.5230 -5.5230 -3.4943 -3.4943 -3.3940 -3.3940 -3.0846 -3.0846 -2.9524 -2.9524 -2.8606 -2.8606 7.4704 7.4704 9.0019 9.0019 9.0321 9.0321 14.5161 14.5161 18.2594 18.2594 21.7219 21.7219 21.8939 21.8939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 737 PWs) bands (ev): -5.2922 -5.2776 -3.4905 -3.4479 -3.3619 -3.2135 -3.0435 -3.0190 -2.9687 -2.8990 -2.7286 -2.6860 6.2995 6.3119 8.5468 8.5884 8.6301 8.6344 15.0258 15.0445 17.8770 17.8837 20.9784 20.9837 22.1889 22.1890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 750 PWs) bands (ev): -5.1071 -5.0720 -3.4850 -3.4286 -3.3120 -3.1098 -3.0405 -2.9876 -2.9240 -2.8680 -2.2936 -2.1931 4.8663 4.8709 7.9555 8.0005 8.4101 8.4121 15.5248 15.5443 17.9363 17.9528 20.3443 20.3732 22.1912 22.1925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 740 PWs) bands (ev): -5.0194 -4.9697 -3.4787 -3.4359 -3.2659 -3.0816 -3.0458 -2.9924 -2.8850 -2.8491 -1.7050 -1.6051 3.7196 3.7264 7.3915 7.4295 8.4236 8.4275 15.9802 15.9882 17.8352 17.8515 20.5378 20.5764 21.9532 21.9553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.5715 ( 747 PWs) bands (ev): -5.0136 -4.9584 -3.4715 -3.4512 -3.2580 -3.0770 -3.0452 -3.0114 -2.8742 -2.8508 -1.5763 -1.4685 3.5274 3.5389 7.0458 7.0762 8.6630 8.6697 16.4930 16.4939 17.5764 17.5929 20.5281 20.5686 21.7351 21.7380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 744 PWs) bands (ev): -5.0848 -5.0345 -3.4674 -3.4672 -3.2995 -3.0938 -3.0386 -3.0342 -2.8819 -2.8724 -2.0724 -1.9337 4.4196 4.4255 7.0676 7.0953 9.0572 9.0664 16.5803 16.5960 17.7873 17.8302 19.9500 19.9979 21.6395 21.6425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 734 PWs) bands (ev): -5.2486 -5.2154 -3.4905 -3.4746 -3.3628 -3.1514 -3.0526 -3.0270 -2.9014 -2.9010 -2.6385 -2.4686 5.5984 5.6037 7.6742 7.7033 9.4748 9.4849 15.7769 15.7967 18.6089 18.6619 19.7329 19.7792 21.5217 21.5234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 745 PWs) bands (ev): -5.4752 -5.4625 -3.5250 -3.4953 -3.4008 -3.2723 -3.0946 -3.0570 -2.9189 -2.9122 -2.8913 -2.7858 6.4781 6.4851 8.8531 8.8730 9.7465 9.7555 14.6739 14.6903 19.0287 19.0389 20.5915 20.5948 21.2220 21.2228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 751 PWs) bands (ev): -5.3307 -5.3307 -3.5309 -3.4988 -3.2480 -3.2480 -3.0665 -3.0665 -2.8973 -2.8606 -2.6904 -2.6904 5.2584 5.2584 9.4219 9.4219 9.4368 9.4480 14.6432 14.6432 18.9425 18.9425 20.9230 20.9230 21.0855 21.0859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 745 PWs) bands (ev): -5.3725 -5.3588 -3.5215 -3.4837 -3.3528 -3.2234 -3.0619 -3.0572 -2.9226 -2.9045 -2.7736 -2.7235 5.9010 5.9062 9.1141 9.1190 9.2154 9.2442 14.8802 14.8989 18.6852 18.7000 20.6350 20.6457 21.4325 21.4335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 737 PWs) bands (ev): -5.2922 -5.2776 -3.4905 -3.4479 -3.3619 -3.2135 -3.0435 -3.0190 -2.9687 -2.8990 -2.7286 -2.6860 6.2995 6.3119 8.5468 8.5884 8.6301 8.6344 15.0258 15.0445 17.8770 17.8837 20.9784 20.9837 22.1889 22.1890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 725 PWs) bands (ev): -5.1381 -5.1381 -3.4536 -3.4536 -3.2192 -3.2192 -3.0228 -3.0228 -2.8943 -2.8943 -2.5311 -2.5311 5.9116 5.9116 8.1497 8.1497 8.1895 8.1895 14.6688 14.6688 17.3946 17.3946 21.4406 21.4406 22.8374 22.8374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 742 PWs) bands (ev): -5.0208 -4.9948 -3.4598 -3.4184 -3.2456 -3.0977 -3.0204 -2.9804 -2.9023 -2.8517 -2.1331 -2.0684 5.0300 5.0374 7.5413 7.5817 7.8930 7.8957 14.6236 14.6391 17.4613 17.4629 21.0764 21.0887 23.2209 23.2239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 741 PWs) bands (ev): -4.9606 -4.9105 -3.4607 -3.3849 -3.2837 -3.0598 -3.0223 -2.9359 -2.9215 -2.8361 -1.5826 -1.4949 4.2542 4.2549 6.6262 6.6756 7.8756 7.8795 15.0387 15.0473 17.9256 17.9280 20.9595 20.9889 23.0928 23.0948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 735 PWs) bands (ev): -4.9526 -4.8882 -3.4583 -3.3756 -3.3110 -3.0486 -3.0282 -2.9686 -2.9022 -2.8417 -1.2966 -1.1966 3.9829 3.9954 5.9209 5.9627 8.1227 8.1288 15.6870 15.6949 18.1727 18.1749 20.9212 20.9605 22.7116 22.7123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 732 PWs) bands (ev): -4.9926 -4.9271 -3.4579 -3.4133 -3.3104 -3.0549 -3.0305 -3.0173 -2.8870 -2.8597 -1.5525 -1.4311 4.2150 4.2279 5.9720 6.0058 8.5639 8.5722 16.5651 16.5888 17.7989 17.8027 20.3024 20.3485 22.2211 22.2230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 744 PWs) bands (ev): -5.0848 -5.0345 -3.4674 -3.4672 -3.2995 -3.0938 -3.0386 -3.0342 -2.8819 -2.8724 -2.0724 -1.9337 4.4196 4.4255 7.0676 7.0953 9.0572 9.0664 16.5803 16.5960 17.7873 17.8302 19.9500 19.9979 21.6395 21.6425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 742 PWs) bands (ev): -5.2159 -5.1919 -3.5117 -3.4862 -3.2774 -3.1440 -3.0593 -3.0487 -2.8850 -2.8676 -2.5005 -2.3915 4.7311 4.7319 8.5152 8.5324 9.4044 9.4128 15.3142 15.3302 18.6616 18.6941 20.4030 20.4320 21.1249 21.1282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 745 PWs) bands (ev): -5.1343 -5.1343 -3.5183 -3.4990 -3.1481 -3.1481 -3.0691 -3.0691 -2.8580 -2.8358 -2.1217 -2.1217 3.6221 3.6221 9.1901 9.1901 9.2111 9.2179 14.9022 14.9022 18.9434 18.9434 20.6899 20.6899 20.8237 20.8248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 745 PWs) bands (ev): -5.1547 -5.1303 -3.5100 -3.4812 -3.2428 -3.1226 -3.0586 -3.0455 -2.8695 -2.8637 -2.2908 -2.2108 4.2016 4.2027 8.8231 8.8531 8.9240 8.9251 15.3443 15.3622 18.4809 18.5114 20.4730 20.5067 21.2388 21.2413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 750 PWs) bands (ev): -5.1071 -5.0720 -3.4850 -3.4286 -3.3120 -3.1098 -3.0405 -2.9876 -2.9240 -2.8680 -2.2936 -2.1931 4.8663 4.8709 7.9555 8.0005 8.4101 8.4121 15.5248 15.5443 17.9363 17.9528 20.3443 20.3732 22.1912 22.1925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 742 PWs) bands (ev): -5.0208 -4.9948 -3.4598 -3.4184 -3.2456 -3.0977 -3.0204 -2.9804 -2.9023 -2.8517 -2.1331 -2.0684 5.0300 5.0374 7.5413 7.5817 7.8930 7.8957 14.6236 14.6391 17.4613 17.4629 21.0764 21.0887 23.2209 23.2239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 749 PWs) bands (ev): -4.9383 -4.9383 -3.4416 -3.4416 -3.1146 -3.1146 -2.9970 -2.9970 -2.8417 -2.8417 -1.7934 -1.7934 4.5277 4.5277 7.5242 7.5242 7.5684 7.5684 13.8608 13.8608 17.0808 17.0808 21.6887 21.6887 23.8578 23.8578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.7757 ( 741 PWs) bands (ev): -4.9141 -4.8837 -3.4526 -3.4161 -3.1763 -3.0491 -3.0011 -2.9610 -2.8604 -2.8171 -1.4299 -1.3808 4.0913 4.0923 6.9270 6.9641 7.4683 7.4714 13.9817 13.9962 17.2771 17.2779 21.7885 21.7971 23.9535 23.9931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.6532 ( 736 PWs) bands (ev): -4.9189 -4.8645 -3.4546 -3.3762 -3.2655 -3.0360 -3.0125 -2.9341 -2.9053 -2.8230 -1.2162 -1.1379 4.0846 4.0899 5.9907 6.0404 7.6792 7.6838 14.7218 14.7285 17.9412 17.9413 21.6354 21.6556 23.5163 23.5441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 735 PWs) bands (ev): -4.9526 -4.8882 -3.4583 -3.3756 -3.3110 -3.0486 -3.0282 -2.9686 -2.9022 -2.8417 -1.2966 -1.1966 3.9829 3.9954 5.9209 5.9627 8.1227 8.1288 15.6870 15.6949 18.1727 18.1749 20.9212 20.9605 22.7116 22.7123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 747 PWs) bands (ev): -5.0136 -4.9584 -3.4715 -3.4512 -3.2580 -3.0770 -3.0452 -3.0114 -2.8742 -2.8508 -1.5763 -1.4685 3.5274 3.5389 7.0458 7.0762 8.6630 8.6697 16.4930 16.4939 17.5764 17.5929 20.5281 20.5686 21.7351 21.7380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 745 PWs) bands (ev): -5.0852 -5.0553 -3.5001 -3.4901 -3.1990 -3.0993 -3.0618 -3.0491 -2.8550 -2.8427 -1.8950 -1.8164 3.3683 3.3732 8.4103 8.4292 9.0936 9.0996 15.5345 15.5491 18.3996 18.4346 20.5542 20.5936 20.9679 20.9736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 754 PWs) bands (ev): -5.0767 -5.0767 -3.5076 -3.5076 -3.1173 -3.1173 -3.0740 -3.0740 -2.8335 -2.8335 -1.7506 -1.7506 2.8965 2.8965 9.1051 9.1051 9.1308 9.1308 14.9487 14.9487 18.9910 18.9910 20.5726 20.5726 20.6976 20.6976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3266 ( 747 PWs) bands (ev): -5.0674 -5.0376 -3.4996 -3.4891 -3.1872 -3.0965 -3.0663 -3.0408 -2.8450 -2.8440 -1.7618 -1.6916 3.1250 3.1300 8.5284 8.5519 8.9152 8.9180 15.5206 15.5356 18.3375 18.3702 20.6094 20.6488 21.0103 21.0154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4491 ( 740 PWs) bands (ev): -5.0194 -4.9697 -3.4787 -3.4359 -3.2659 -3.0816 -3.0458 -2.9924 -2.8850 -2.8491 -1.7050 -1.6051 3.7196 3.7264 7.3915 7.4295 8.4236 8.4275 15.9802 15.9882 17.8352 17.8515 20.5378 20.5764 21.9532 21.9553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5715 ( 741 PWs) bands (ev): -4.9606 -4.9105 -3.4607 -3.3849 -3.2837 -3.0598 -3.0223 -2.9359 -2.9215 -2.8361 -1.5826 -1.4949 4.2542 4.2549 6.6262 6.6756 7.8756 7.8795 15.0387 15.0473 17.9256 17.9280 20.9595 20.9889 23.0928 23.0948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 741 PWs) bands (ev): -4.9141 -4.8837 -3.4526 -3.4161 -3.1763 -3.0491 -3.0011 -2.9610 -2.8604 -2.8171 -1.4299 -1.3808 4.0913 4.0923 6.9270 6.9641 7.4683 7.4714 13.9817 13.9962 17.2771 17.2779 21.7885 21.7971 23.9535 23.9932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 740 PWs) bands (ev): -4.8875 -4.8875 -3.4424 -3.4424 -3.0827 -3.0827 -2.9822 -2.9822 -2.8198 -2.8198 -1.3398 -1.3398 3.8790 3.8790 7.2970 7.2970 7.3423 7.3423 13.4840 13.4840 16.9375 16.9375 22.0288 22.0288 24.3005 24.3005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732-0.1225 ( 745 PWs) bands (ev): -5.6756 -5.6715 -3.5332 -3.5010 -3.4684 -3.4087 -3.1322 -3.1107 -2.9580 -2.9380 -2.9053 -2.8844 7.6869 7.6978 9.4439 9.4478 9.5565 9.5822 14.0509 14.0636 19.0773 19.0789 21.0145 21.0289 21.3277 21.3299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 747 PWs) bands (ev): -5.7723 -5.7685 -3.5414 -3.5167 -3.4949 -3.4419 -3.1563 -3.1306 -2.9472 -2.9369 -2.9354 -2.8931 8.0724 8.0869 9.4214 9.4433 9.9872 9.9945 13.6818 13.6944 19.5573 19.5673 20.8181 20.8457 21.0360 21.0412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 748 PWs) bands (ev): -5.4424 -5.4284 -3.5111 -3.4731 -3.4201 -3.2665 -3.0812 -3.0482 -2.9646 -2.9117 -2.8540 -2.7770 6.7207 6.7340 8.5847 8.6121 9.4075 9.4339 14.8683 14.8895 18.5518 18.5610 20.6476 20.6556 21.6542 21.6980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 743 PWs) bands (ev): -5.2055 -5.1738 -3.4944 -3.4580 -3.3392 -3.1399 -3.0470 -3.0192 -2.9179 -2.8847 -2.5484 -2.4152 5.3253 5.3304 7.9369 7.9655 9.0806 9.1102 15.6894 15.7145 18.2667 18.3000 19.9895 20.0267 21.8041 21.8349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 738 PWs) bands (ev): -5.0653 -5.0201 -3.4832 -3.4595 -3.2659 -3.0917 -3.0485 -3.0195 -2.8746 -2.8617 -1.9458 -1.8351 3.9483 3.9542 7.6400 7.6724 8.7275 8.7598 16.2159 16.2375 17.8353 17.8697 20.1891 20.2396 21.6870 21.6986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 742 PWs) bands (ev): -5.0239 -4.9744 -3.4761 -3.4657 -3.2372 -3.0826 -3.0526 -3.0127 -2.8609 -2.8525 -1.5929 -1.4947 3.3195 3.3291 7.5645 7.6004 8.5727 8.6075 16.4187 16.4380 17.5641 17.5939 20.4822 20.5338 21.6129 21.6207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.1633 ( 745 PWs) bands (ev): -5.3725 -5.3588 -3.5215 -3.4837 -3.3528 -3.2234 -3.0619 -3.0572 -2.9226 -2.9045 -2.7736 -2.7235 5.9010 5.9062 9.1141 9.1190 9.2154 9.2442 14.8802 14.8989 18.6852 18.7000 20.6350 20.6457 21.4325 21.4335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 745 PWs) bands (ev): -5.4752 -5.4625 -3.5250 -3.4953 -3.4008 -3.2723 -3.0946 -3.0570 -2.9189 -2.9122 -2.8913 -2.7858 6.4781 6.4851 8.8531 8.8730 9.7465 9.7555 14.6739 14.6903 19.0287 19.0389 20.5915 20.5948 21.2220 21.2228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 748 PWs) bands (ev): -5.4424 -5.4284 -3.5111 -3.4731 -3.4201 -3.2665 -3.0812 -3.0482 -2.9646 -2.9117 -2.8540 -2.7770 6.7207 6.7340 8.5847 8.6121 9.4075 9.4339 14.8683 14.8895 18.5518 18.5610 20.6476 20.6556 21.6542 21.6980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 737 PWs) bands (ev): -5.2922 -5.2776 -3.4905 -3.4479 -3.3619 -3.2135 -3.0435 -3.0190 -2.9687 -2.8990 -2.7286 -2.6860 6.2995 6.3119 8.5468 8.5884 8.6301 8.6344 15.0258 15.0445 17.8770 17.8837 20.9784 20.9837 22.1889 22.1890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 746 PWs) bands (ev): -5.1232 -5.0930 -3.4726 -3.4238 -3.3228 -3.1253 -3.0339 -2.9717 -2.9530 -2.8712 -2.4308 -2.3309 5.4828 5.4934 7.7052 7.7383 8.3662 8.4088 15.3088 15.3328 17.7453 17.7559 20.4311 20.4551 22.6454 22.7320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 742 PWs) bands (ev): -5.0125 -4.9619 -3.4618 -3.4064 -3.3087 -3.0772 -3.0305 -2.9684 -2.9144 -2.8535 -1.8739 -1.7677 4.5193 4.5239 7.0155 7.0580 8.0040 8.0490 15.7822 15.7999 17.9631 17.9767 20.1044 20.1559 22.6303 22.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 732 PWs) bands (ev): -4.9704 -4.9076 -3.4545 -3.4101 -3.2963 -3.0586 -3.0342 -2.9756 -2.8886 -2.8521 -1.4114 -1.3097 3.8542 3.8655 6.5241 6.5659 7.9285 7.9689 16.3048 16.3161 17.8912 17.8949 20.3914 20.4472 22.3667 22.4131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 734 PWs) bands (ev): -4.9862 -4.9219 -3.4503 -3.4249 -3.3014 -3.0578 -3.0347 -3.0003 -2.8760 -2.8664 -1.5117 -1.3989 4.0210 4.0334 6.3466 6.3812 8.2066 8.2421 16.9124 16.9387 17.5189 17.5383 20.1197 20.1750 22.2697 22.3082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 745 PWs) bands (ev): -5.0633 -5.0099 -3.4628 -3.4388 -3.3232 -3.0882 -3.0342 -3.0138 -2.8937 -2.8742 -2.0485 -1.9122 4.7201 4.7250 6.7861 6.8179 8.6723 8.7056 16.7055 16.7264 17.7426 17.7805 19.6077 19.6683 22.1685 22.2058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 743 PWs) bands (ev): -5.2055 -5.1738 -3.4944 -3.4580 -3.3392 -3.1399 -3.0470 -3.0192 -2.9179 -2.8847 -2.5484 -2.4152 5.3253 5.3304 7.9369 7.9655 9.0806 9.1102 15.6894 15.7145 18.2667 18.3000 19.9895 20.0267 21.8041 21.8349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 745 PWs) bands (ev): -5.1547 -5.1303 -3.5100 -3.4812 -3.2428 -3.1226 -3.0586 -3.0455 -2.8695 -2.8637 -2.2908 -2.2108 4.2016 4.2027 8.8231 8.8531 8.9240 8.9251 15.3443 15.3622 18.4809 18.5114 20.4730 20.5067 21.2388 21.2413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 742 PWs) bands (ev): -5.2159 -5.1919 -3.5117 -3.4862 -3.2774 -3.1440 -3.0593 -3.0487 -2.8850 -2.8676 -2.5005 -2.3915 4.7311 4.7319 8.5152 8.5324 9.4044 9.4128 15.3142 15.3302 18.6616 18.6941 20.4030 20.4320 21.1249 21.1282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 743 PWs) bands (ev): -5.2055 -5.1738 -3.4944 -3.4580 -3.3392 -3.1399 -3.0470 -3.0192 -2.9179 -2.8847 -2.5484 -2.4152 5.3253 5.3304 7.9369 7.9655 9.0806 9.1102 15.6894 15.7145 18.2667 18.3000 19.9895 20.0267 21.8041 21.8349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 746 PWs) bands (ev): -5.1232 -5.0930 -3.4726 -3.4238 -3.3228 -3.1253 -3.0339 -2.9717 -2.9530 -2.8712 -2.4308 -2.3309 5.4828 5.4934 7.7052 7.7383 8.3662 8.4088 15.3088 15.3328 17.7453 17.7559 20.4311 20.4551 22.6454 22.7320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 742 PWs) bands (ev): -5.0208 -4.9948 -3.4598 -3.4184 -3.2456 -3.0977 -3.0204 -2.9804 -2.9023 -2.8517 -2.1331 -2.0684 5.0300 5.0374 7.5413 7.5817 7.8930 7.8957 14.6236 14.6391 17.4613 17.4629 21.0764 21.0887 23.2209 23.2239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 743 PWs) bands (ev): -4.9535 -4.9132 -3.4521 -3.4062 -3.2425 -3.0616 -3.0110 -2.9543 -2.8970 -2.8323 -1.6823 -1.6092 4.4673 4.4712 7.0870 7.1300 7.4000 7.4490 14.6582 14.6790 17.5952 17.5973 21.1210 21.1456 23.2373 23.3302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 740 PWs) bands (ev): -4.9285 -4.8692 -3.4459 -3.3783 -3.2929 -3.0459 -3.0092 -2.9280 -2.9157 -2.8323 -1.2716 -1.1880 4.1714 4.1765 6.2329 6.2825 7.3124 7.3493 15.2598 15.2749 18.1100 18.1138 21.1217 21.1655 22.5711 22.6479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 736 PWs) bands (ev): -4.9394 -4.8702 -3.4430 -3.3647 -3.3362 -3.0385 -3.0230 -2.9661 -2.8948 -2.8488 -1.2045 -1.1076 4.1912 4.2021 5.6951 5.7398 7.6533 7.6881 16.0334 16.0471 18.3027 18.3046 20.7051 20.7620 22.3344 22.4019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 734 PWs) bands (ev): -4.9862 -4.9219 -3.4503 -3.4249 -3.3014 -3.0578 -3.0347 -3.0003 -2.8760 -2.8664 -1.5117 -1.3989 4.0210 4.0334 6.3466 6.3812 8.2066 8.2421 16.9124 16.9387 17.5189 17.5383 20.1197 20.1750 22.2697 22.3082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 738 PWs) bands (ev): -5.0653 -5.0201 -3.4832 -3.4595 -3.2659 -3.0917 -3.0485 -3.0195 -2.8746 -2.8617 -1.9458 -1.8351 3.9483 3.9542 7.6400 7.6724 8.7275 8.7598 16.2159 16.2375 17.8353 17.8697 20.1891 20.2396 21.6870 21.6986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 747 PWs) bands (ev): -5.0674 -5.0376 -3.4996 -3.4891 -3.1872 -3.0965 -3.0663 -3.0408 -2.8450 -2.8440 -1.7618 -1.6916 3.1250 3.1300 8.5284 8.5519 8.9152 8.9180 15.5206 15.5356 18.3375 18.3702 20.6094 20.6488 21.0103 21.0154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2858 ( 745 PWs) bands (ev): -5.0852 -5.0553 -3.5001 -3.4901 -3.1990 -3.0993 -3.0618 -3.0491 -2.8550 -2.8427 -1.8950 -1.8164 3.3683 3.3732 8.4103 8.4292 9.0936 9.0996 15.5345 15.5491 18.3996 18.4346 20.5542 20.5936 20.9679 20.9736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 738 PWs) bands (ev): -5.0653 -5.0201 -3.4832 -3.4595 -3.2659 -3.0917 -3.0485 -3.0195 -2.8746 -2.8617 -1.9458 -1.8351 3.9483 3.9542 7.6400 7.6724 8.7275 8.7598 16.2159 16.2375 17.8353 17.8697 20.1891 20.2396 21.6870 21.6986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 742 PWs) bands (ev): -5.0125 -4.9619 -3.4618 -3.4064 -3.3087 -3.0772 -3.0305 -2.9684 -2.9144 -2.8535 -1.8739 -1.7677 4.5193 4.5239 7.0155 7.0580 8.0040 8.0490 15.7822 15.7999 17.9631 17.9767 20.1044 20.1559 22.6303 22.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 743 PWs) bands (ev): -4.9535 -4.9132 -3.4521 -3.4062 -3.2425 -3.0616 -3.0110 -2.9543 -2.8970 -2.8323 -1.6823 -1.6092 4.4673 4.4712 7.0870 7.1300 7.4000 7.4490 14.6582 14.6790 17.5952 17.5973 21.1210 21.1456 23.2373 23.3302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 741 PWs) bands (ev): -4.9141 -4.8837 -3.4526 -3.4161 -3.1763 -3.0491 -3.0011 -2.9610 -2.8604 -2.8171 -1.4299 -1.3808 4.0913 4.0923 6.9270 6.9641 7.4683 7.4714 13.9817 13.9962 17.2771 17.2779 21.7885 21.7971 23.9535 23.9931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351-0.3266 ( 734 PWs) bands (ev): -4.9078 -4.8652 -3.4489 -3.4058 -3.2099 -3.0421 -2.9953 -2.9473 -2.8739 -2.8157 -1.2615 -1.2011 4.0007 4.0041 6.9080 6.9616 6.9835 6.9998 14.3209 14.3417 17.5157 17.5162 21.8501 21.8591 23.1282 23.2082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 740 PWs) bands (ev): -4.9285 -4.8692 -3.4459 -3.3783 -3.2929 -3.0459 -3.0092 -2.9280 -2.9157 -2.8323 -1.2716 -1.1880 4.1714 4.1765 6.2329 6.2825 7.3124 7.3493 15.2598 15.2749 18.1100 18.1138 21.1217 21.1655 22.5711 22.6479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 732 PWs) bands (ev): -4.9704 -4.9076 -3.4545 -3.4101 -3.2963 -3.0586 -3.0342 -2.9756 -2.8886 -2.8521 -1.4114 -1.3097 3.8542 3.8655 6.5241 6.5659 7.9285 7.9689 16.3048 16.3161 17.8912 17.8949 20.3914 20.4472 22.3667 22.4131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 742 PWs) bands (ev): -5.0239 -4.9744 -3.4761 -3.4657 -3.2372 -3.0826 -3.0526 -3.0127 -2.8609 -2.8525 -1.5929 -1.4947 3.3195 3.3291 7.5645 7.6004 8.5727 8.6075 16.4187 16.4380 17.5641 17.5939 20.4822 20.5338 21.6129 21.6207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.2449 ( 750 PWs) bands (ev): -5.1071 -5.0720 -3.4850 -3.4286 -3.3120 -3.1098 -3.0405 -2.9876 -2.9240 -2.8680 -2.2936 -2.1931 4.8663 4.8709 7.9555 8.0005 8.4101 8.4121 15.5248 15.5443 17.9363 17.9528 20.3443 20.3732 22.1912 22.1925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 743 PWs) bands (ev): -5.2055 -5.1738 -3.4944 -3.4580 -3.3392 -3.1399 -3.0470 -3.0192 -2.9179 -2.8847 -2.5484 -2.4152 5.3253 5.3304 7.9369 7.9655 9.0806 9.1102 15.6894 15.7145 18.2667 18.3000 19.9895 20.0267 21.8041 21.8349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 734 PWs) bands (ev): -5.2486 -5.2154 -3.4905 -3.4746 -3.3628 -3.1514 -3.0526 -3.0270 -2.9014 -2.9010 -2.6385 -2.4686 5.5984 5.6037 7.6742 7.7033 9.4748 9.4849 15.7769 15.7967 18.6089 18.6619 19.7329 19.7792 21.5217 21.5234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 742 PWs) bands (ev): -5.0125 -4.9619 -3.4618 -3.4064 -3.3087 -3.0772 -3.0305 -2.9684 -2.9144 -2.8535 -1.8739 -1.7677 4.5193 4.5239 7.0155 7.0580 8.0040 8.0490 15.7822 15.7999 17.9631 17.9767 20.1044 20.1559 22.6303 22.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 737 PWs) bands (ev): -4.9536 -4.8876 -3.4325 -3.3977 -3.3240 -3.0503 -3.0205 -2.9635 -2.8952 -2.8540 -1.3958 -1.2963 4.3009 4.3096 6.2526 6.2923 7.3859 7.4375 16.2985 16.3020 18.2844 18.2918 19.9342 20.0142 22.4482 22.5131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 734 PWs) bands (ev): -4.9346 -4.8627 -3.4182 -3.3924 -3.3374 -3.0335 -3.0267 -2.9575 -2.8833 -2.8605 -1.1681 -1.0745 4.2024 4.2123 5.9931 6.0397 7.0756 7.1284 16.4991 16.5110 18.4229 18.4286 20.2494 20.3352 21.9796 22.0383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 740 PWs) bands (ev): -5.0194 -4.9697 -3.4787 -3.4359 -3.2659 -3.0816 -3.0458 -2.9924 -2.8850 -2.8491 -1.7050 -1.6051 3.7196 3.7264 7.3915 7.4295 8.4236 8.4275 15.9802 15.9882 17.8352 17.8515 20.5378 20.5764 21.9532 21.9553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 738 PWs) bands (ev): -5.0653 -5.0201 -3.4832 -3.4595 -3.2659 -3.0917 -3.0485 -3.0195 -2.8746 -2.8617 -1.9458 -1.8351 3.9483 3.9542 7.6400 7.6724 8.7275 8.7598 16.2159 16.2375 17.8353 17.8697 20.1891 20.2396 21.6870 21.6986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 744 PWs) bands (ev): -5.0848 -5.0345 -3.4674 -3.4672 -3.2995 -3.0938 -3.0386 -3.0342 -2.8819 -2.8724 -2.0724 -1.9337 4.4196 4.4255 7.0676 7.0953 9.0572 9.0664 16.5803 16.5960 17.7873 17.8302 19.9500 19.9979 21.6395 21.6425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 745 PWs) bands (ev): -5.0633 -5.0099 -3.4628 -3.4388 -3.3232 -3.0882 -3.0342 -3.0138 -2.8937 -2.8742 -2.0485 -1.9122 4.7201 4.7250 6.7861 6.8179 8.6723 8.7056 16.7055 16.7264 17.7426 17.7805 19.6077 19.6683 22.1685 22.2058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 742 PWs) bands (ev): -5.0125 -4.9619 -3.4618 -3.4064 -3.3087 -3.0772 -3.0305 -2.9684 -2.9144 -2.8535 -1.8739 -1.7677 4.5193 4.5239 7.0155 7.0580 8.0040 8.0490 15.7822 15.7999 17.9631 17.9767 20.1044 20.1559 22.6303 22.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 741 PWs) bands (ev): -4.9606 -4.9105 -3.4607 -3.3849 -3.2837 -3.0598 -3.0223 -2.9359 -2.9215 -2.8361 -1.5826 -1.4949 4.2542 4.2549 6.6262 6.6756 7.8756 7.8795 15.0387 15.0473 17.9256 17.9280 20.9595 20.9889 23.0928 23.0948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 740 PWs) bands (ev): -4.9285 -4.8692 -3.4459 -3.3783 -3.2929 -3.0459 -3.0092 -2.9280 -2.9157 -2.8323 -1.2716 -1.1880 4.1714 4.1765 6.2329 6.2825 7.3124 7.3493 15.2598 15.2749 18.1100 18.1138 21.1217 21.1655 22.5711 22.6479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 734 PWs) bands (ev): -4.9198 -4.8500 -3.4209 -3.3711 -3.3396 -3.0395 -3.0082 -2.9321 -2.9033 -2.8447 -1.1018 -1.0169 4.2594 4.2642 6.3673 6.4037 6.4406 6.4557 16.0042 16.0087 18.5579 18.5656 21.0070 21.1313 21.4495 21.4697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 734 PWs) bands (ev): -4.9346 -4.8627 -3.4182 -3.3924 -3.3374 -3.0335 -3.0267 -2.9575 -2.8833 -2.8605 -1.1681 -1.0745 4.2024 4.2123 5.9931 6.0397 7.0756 7.1284 16.4991 16.5110 18.4229 18.4286 20.2494 20.3352 21.9796 22.0383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 732 PWs) bands (ev): -4.9704 -4.9076 -3.4545 -3.4101 -3.2963 -3.0586 -3.0342 -2.9756 -2.8886 -2.8521 -1.4114 -1.3097 3.8542 3.8655 6.5241 6.5659 7.9285 7.9689 16.3048 16.3161 17.8912 17.8949 20.3914 20.4472 22.3667 22.4131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 747 PWs) bands (ev): -5.0136 -4.9584 -3.4715 -3.4512 -3.2580 -3.0770 -3.0452 -3.0114 -2.8742 -2.8508 -1.5763 -1.4685 3.5274 3.5389 7.0458 7.0762 8.6630 8.6697 16.4930 16.4939 17.5764 17.5929 20.5281 20.5686 21.7351 21.7380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 742 PWs) bands (ev): -5.0239 -4.9744 -3.4761 -3.4657 -3.2372 -3.0826 -3.0526 -3.0127 -2.8609 -2.8525 -1.5929 -1.4947 3.3195 3.3291 7.5645 7.6004 8.5727 8.6075 16.4187 16.4380 17.5641 17.5939 20.4822 20.5338 21.6129 21.6207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4491 ( 734 PWs) bands (ev): -4.9862 -4.9219 -3.4503 -3.4249 -3.3014 -3.0578 -3.0347 -3.0003 -2.8760 -2.8664 -1.5117 -1.3989 4.0210 4.0334 6.3466 6.3812 8.2066 8.2421 16.9124 16.9387 17.5189 17.5383 20.1197 20.1750 22.2697 22.3082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 737 PWs) bands (ev): -4.9536 -4.8876 -3.4325 -3.3977 -3.3240 -3.0503 -3.0205 -2.9635 -2.8952 -2.8540 -1.3958 -1.2963 4.3009 4.3096 6.2526 6.2923 7.3859 7.4375 16.2985 16.3020 18.2844 18.2918 19.9342 20.0142 22.4482 22.5131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 740 PWs) bands (ev): -4.9285 -4.8692 -3.4459 -3.3783 -3.2929 -3.0459 -3.0092 -2.9280 -2.9157 -2.8323 -1.2716 -1.1880 4.1714 4.1765 6.2329 6.2825 7.3124 7.3493 15.2598 15.2749 18.1100 18.1138 21.1217 21.1655 22.5711 22.6479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 736 PWs) bands (ev): -4.9189 -4.8645 -3.4546 -3.3762 -3.2655 -3.0360 -3.0125 -2.9341 -2.9053 -2.8230 -1.2162 -1.1379 4.0846 4.0899 5.9907 6.0404 7.6792 7.6838 14.7218 14.7285 17.9412 17.9413 21.6354 21.6556 23.5163 23.5441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 735 PWs) bands (ev): -4.9526 -4.8882 -3.4583 -3.3756 -3.3110 -3.0486 -3.0282 -2.9686 -2.9022 -2.8417 -1.2966 -1.1966 3.9829 3.9954 5.9209 5.9627 8.1227 8.1288 15.6870 15.6949 18.1727 18.1749 20.9212 20.9605 22.7116 22.7123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 732 PWs) bands (ev): -4.9704 -4.9076 -3.4545 -3.4101 -3.2963 -3.0586 -3.0342 -2.9756 -2.8886 -2.8521 -1.4114 -1.3097 3.8542 3.8655 6.5241 6.5659 7.9285 7.9689 16.3048 16.3161 17.8912 17.8949 20.3914 20.4472 22.3667 22.4131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 734 PWs) bands (ev): -4.9862 -4.9219 -3.4503 -3.4249 -3.3014 -3.0578 -3.0347 -3.0003 -2.8760 -2.8664 -1.5117 -1.3989 4.0210 4.0334 6.3466 6.3812 8.2066 8.2421 16.9124 16.9387 17.5189 17.5383 20.1197 20.1750 22.2697 22.3082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 732 PWs) bands (ev): -4.9926 -4.9271 -3.4579 -3.4133 -3.3104 -3.0549 -3.0305 -3.0173 -2.8870 -2.8597 -1.5525 -1.4311 4.2150 4.2279 5.9720 6.0058 8.5639 8.5722 16.5651 16.5888 17.7989 17.8027 20.3024 20.3485 22.2211 22.2230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 736 PWs) bands (ev): -4.9394 -4.8702 -3.4430 -3.3647 -3.3362 -3.0385 -3.0230 -2.9661 -2.8948 -2.8488 -1.2045 -1.1076 4.1912 4.2021 5.6951 5.7398 7.6533 7.6881 16.0334 16.0472 18.3027 18.3046 20.7051 20.7620 22.3344 22.4019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 734 PWs) bands (ev): -4.9346 -4.8627 -3.4182 -3.3924 -3.3374 -3.0335 -3.0267 -2.9575 -2.8833 -2.8605 -1.1681 -1.0745 4.2024 4.2123 5.9931 6.0397 7.0756 7.1284 16.4991 16.5110 18.4229 18.4286 20.2494 20.3352 21.9796 22.0383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 11.0201 ev ! total energy = -191.53478334 Ry Harris-Foulkes estimate = -191.53478334 Ry estimated scf accuracy < 3.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -87.72596023 Ry hartree contribution = 63.36874712 Ry xc contribution = -49.45844626 Ry ewald contribution = -117.71912396 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file GaN.save init_run : 5.99s CPU 24.53s WALL ( 1 calls) electrons : 45.06s CPU 48.96s WALL ( 1 calls) Called by init_run: wfcinit : 1.58s CPU 5.01s WALL ( 1 calls) potinit : 0.60s CPU 2.20s WALL ( 1 calls) Called by electrons: c_bands : 37.67s CPU 38.49s WALL ( 9 calls) sum_band : 6.33s CPU 6.97s WALL ( 9 calls) v_of_rho : 0.24s CPU 1.44s WALL ( 10 calls) v_h : 0.00s CPU 0.06s WALL ( 10 calls) v_xc : 0.23s CPU 0.77s WALL ( 10 calls) newd : 0.57s CPU 1.14s WALL ( 10 calls) mix_rho : 0.33s CPU 1.39s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.10s WALL ( 2204 calls) cegterg : 36.45s CPU 36.60s WALL ( 1044 calls) Called by sum_band: sum_band:bec : 0.30s CPU 0.63s WALL ( 1044 calls) addusdens : 0.15s CPU 0.24s WALL ( 9 calls) Called by *egterg: h_psi : 22.29s CPU 23.58s WALL ( 3356 calls) s_psi : 1.17s CPU 1.54s WALL ( 3356 calls) g_psi : 0.00s CPU 0.02s WALL ( 2196 calls) cdiaghg : 7.12s CPU 7.73s WALL ( 3240 calls) cegterg:over : 2.56s CPU 2.02s WALL ( 2196 calls) cegterg:upda : 0.06s CPU 0.13s WALL ( 2196 calls) cegterg:last : 0.01s CPU 0.08s WALL ( 1044 calls) Called by h_psi: h_psi:vloc : 19.02s CPU 20.10s WALL ( 3356 calls) h_psi:vnl : 3.26s CPU 3.45s WALL ( 3356 calls) add_vuspsi : 0.39s CPU 1.00s WALL ( 3356 calls) General routines calbec : 4.00s CPU 3.07s WALL ( 4400 calls) fft : 0.97s CPU 2.30s WALL ( 294 calls) ffts : 0.10s CPU 0.15s WALL ( 76 calls) fftw : 22.56s CPU 23.44s WALL ( 311832 calls) interpolate : 0.20s CPU 0.29s WALL ( 76 calls) Parallel routines fft_scatter : 16.45s CPU 18.04s WALL ( 312202 calls) PWSCF : 0m58.41s CPU 1m53.30s WALL This run was terminated on: 22:13: 8 25Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=