Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:57:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 10 3 333 132 24 Max 20 11 4 337 139 29 Sum 685 379 121 12039 4909 941 bravais-lattice index = 14 lattice parameter (alat) = 5.5988 a.u. unit-cell volume = 124.1019 (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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.598837 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: /users/gautes/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: /users/gautes/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) 12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] 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: 12039 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 4909 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 42, 26) NL pseudopotentials 0.02 Mb ( 21, 48) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 335) G-vector shells 0.00 Mb ( 127) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 42, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.12 Mb ( 1024, 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 2.1 secs per-process dynamical memory: 17.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 4.6 secs total energy = -191.25495875 Ry Harris-Foulkes estimate = -191.60023759 Ry estimated scf accuracy < 0.46262707 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-03, avg # of iterations = 2.0 total cpu time spent up to now is 6.8 secs total energy = -191.36982081 Ry Harris-Foulkes estimate = -191.59627301 Ry estimated scf accuracy < 0.46302429 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-03, avg # of iterations = 2.0 total cpu time spent up to now is 8.9 secs total energy = -191.46399980 Ry Harris-Foulkes estimate = -191.46476696 Ry estimated scf accuracy < 0.00199705 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 2.3 total cpu time spent up to now is 11.4 secs total energy = -191.46437574 Ry Harris-Foulkes estimate = -191.46450540 Ry estimated scf accuracy < 0.00028046 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 2.0 total cpu time spent up to now is 13.6 secs total energy = -191.46442258 Ry Harris-Foulkes estimate = -191.46442572 Ry estimated scf accuracy < 0.00000737 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-08, avg # of iterations = 2.2 total cpu time spent up to now is 15.6 secs total energy = -191.46442330 Ry Harris-Foulkes estimate = -191.46442319 Ry estimated scf accuracy < 0.00000012 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-10, avg # of iterations = 2.1 total cpu time spent up to now is 17.8 secs total energy = -191.46442332 Ry Harris-Foulkes estimate = -191.46442333 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-11, avg # of iterations = 1.8 total cpu time spent up to now is 19.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 609 PWs) bands (ev): -3.8556 -3.8556 -0.5330 -0.5330 -0.5330 -0.5330 -0.1148 -0.1148 -0.0504 -0.0504 -0.0504 -0.0504 13.1647 13.1647 13.2179 13.2179 13.2179 13.2179 16.2624 16.2624 28.5355 28.5355 28.5355 28.5355 28.5768 28.5768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 606 PWs) bands (ev): -3.6549 -3.6549 -0.5383 -0.5383 -0.5308 -0.5308 -0.1087 -0.1087 -0.0718 -0.0718 -0.0485 -0.0485 12.0370 12.0370 13.2079 13.2079 13.2394 13.2394 17.1938 17.1938 26.1786 26.1786 27.7838 27.7838 27.9328 27.9328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 592 PWs) bands (ev): -3.0730 -3.0730 -0.5605 -0.5605 -0.5308 -0.5308 -0.1357 -0.1357 -0.0778 -0.0778 -0.0338 -0.0338 9.9765 9.9765 13.2832 13.2832 13.3053 13.3053 18.4483 18.4483 24.1449 24.1449 26.0053 26.0053 26.2159 26.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 610 PWs) bands (ev): -2.1870 -2.1870 -0.6022 -0.6022 -0.5426 -0.5426 -0.2047 -0.2047 -0.0402 -0.0402 -0.0009 -0.0009 7.8567 7.8567 13.3975 13.3975 13.4075 13.4075 18.9296 18.9296 23.3257 23.3257 24.3788 24.3788 24.5959 24.5959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 604 PWs) bands (ev): -1.2073 -1.2073 -0.6436 -0.6436 -0.5618 -0.5618 -0.2655 -0.2655 -0.0082 -0.0082 0.0350 0.0350 6.0921 6.0921 13.5109 13.5109 13.5113 13.5113 18.7209 18.7209 23.2731 23.2731 23.3774 23.3774 23.5070 23.5070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 610 PWs) bands (ev): -0.6608 -0.6608 -0.6584 -0.6584 -0.5941 -0.5941 -0.3128 -0.3128 -0.0035 -0.0035 0.0502 0.0502 5.3289 5.3289 13.5559 13.5559 13.5605 13.5605 18.5624 18.5624 22.8978 22.8978 23.1231 23.1231 23.4569 23.4569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 606 PWs) bands (ev): -3.6549 -3.6549 -0.5383 -0.5383 -0.5308 -0.5308 -0.1087 -0.1087 -0.0718 -0.0718 -0.0485 -0.0485 12.0370 12.0370 13.2079 13.2079 13.2394 13.2394 17.1938 17.1938 26.1786 26.1786 27.7838 27.7838 27.9328 27.9328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 609 PWs) bands (ev): -3.5928 -3.5928 -0.5347 -0.5347 -0.5337 -0.5337 -0.1073 -0.1073 -0.0778 -0.0778 -0.0423 -0.0423 12.1953 12.1953 12.9217 12.9217 12.9607 12.9607 17.5305 17.5305 26.3759 26.3759 26.8540 26.8540 27.5905 27.5905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 600 PWs) bands (ev): -3.1554 -3.1554 -0.5475 -0.5475 -0.5288 -0.5288 -0.1117 -0.1117 -0.0907 -0.0907 -0.0226 -0.0226 10.6514 10.6514 12.7534 12.7534 13.0353 13.0353 18.6395 18.6395 24.3711 24.3711 25.0689 25.0689 26.8999 26.8999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 612 PWs) bands (ev): -2.4158 -2.4158 -0.5747 -0.5747 -0.5219 -0.5219 -0.1570 -0.1570 -0.0575 -0.0575 0.0269 0.0269 8.6332 8.6332 12.7323 12.7323 13.1028 13.1028 19.4160 19.4160 22.6025 22.6025 24.2454 24.2454 25.6557 25.6557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 606 PWs) bands (ev): -1.5927 -1.5927 -0.6073 -0.6073 -0.4959 -0.4959 -0.1777 -0.1777 -0.0105 -0.0105 0.1293 0.1293 6.7510 6.7510 12.8906 12.8906 12.9713 12.9713 19.4783 19.4783 21.6154 21.6154 24.2853 24.2853 24.4649 24.4649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 610 PWs) bands (ev): -1.1219 -1.1219 -0.6347 -0.6347 -0.4617 -0.4617 -0.1538 -0.1538 0.0110 0.0110 0.3222 0.3222 5.5796 5.5796 12.6963 12.6963 13.1797 13.1797 19.3313 19.3313 21.3336 21.3336 23.6124 23.6124 24.5644 24.5644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 609 PWs) bands (ev): -1.1769 -1.1769 -0.6434 -0.6434 -0.4791 -0.4791 -0.1825 -0.1825 -0.0049 -0.0049 0.2699 0.2699 5.8493 5.8493 12.4074 12.4074 13.4836 13.4836 19.4096 19.4096 21.6115 21.6115 23.4049 23.4049 24.5092 24.5092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 608 PWs) bands (ev): -1.8143 -1.8143 -0.6178 -0.6178 -0.5166 -0.5166 -0.2058 -0.2058 -0.0420 -0.0420 0.1093 0.1093 7.3374 7.3374 12.2332 12.2332 13.6728 13.6728 19.6138 19.6138 22.3086 22.3086 23.9134 23.9134 24.3015 24.3015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 607 PWs) bands (ev): -2.6689 -2.6689 -0.5770 -0.5770 -0.5265 -0.5265 -0.1628 -0.1628 -0.0792 -0.0792 0.0206 0.0206 9.2646 9.2646 12.2739 12.2739 13.6743 13.6743 19.2718 19.2718 23.4933 23.4933 24.5524 24.5524 25.1817 25.1817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 604 PWs) bands (ev): -3.3322 -3.3322 -0.5480 -0.5480 -0.5293 -0.5293 -0.1068 -0.1068 -0.0998 -0.0998 -0.0303 -0.0303 11.0289 11.0289 12.6395 12.6395 13.5012 13.5012 18.1763 18.1763 25.1302 25.1302 25.7476 25.7476 26.9424 26.9424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 592 PWs) bands (ev): -3.0730 -3.0730 -0.5605 -0.5605 -0.5308 -0.5308 -0.1357 -0.1357 -0.0778 -0.0778 -0.0338 -0.0338 9.9765 9.9765 13.2832 13.2832 13.3053 13.3053 18.4483 18.4483 24.1449 24.1449 26.0053 26.0053 26.2159 26.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 600 PWs) bands (ev): -3.1554 -3.1554 -0.5475 -0.5475 -0.5288 -0.5288 -0.1117 -0.1117 -0.0907 -0.0907 -0.0226 -0.0226 10.6514 10.6514 12.7534 12.7534 13.0353 13.0353 18.6395 18.6395 24.3711 24.3711 25.0689 25.0689 26.8999 26.8999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 604 PWs) bands (ev): -2.9116 -2.9116 -0.5414 -0.5414 -0.5021 -0.5021 -0.0921 -0.0921 -0.0706 -0.0706 -0.0044 -0.0044 10.7042 10.7042 12.2477 12.2477 12.2955 12.2955 19.0434 19.0434 23.3282 23.3282 24.2626 24.2626 27.1792 27.1792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 610 PWs) bands (ev): -2.4305 -2.4305 -0.5528 -0.5528 -0.4254 -0.4254 -0.0885 -0.0885 -0.0232 -0.0232 0.0814 0.0814 9.3626 9.3626 11.9975 11.9975 12.1040 12.1040 18.8849 18.8849 22.6597 22.6597 23.5801 23.5801 26.8971 26.8971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 617 PWs) bands (ev): -1.9190 -1.9190 -0.5694 -0.5694 -0.3601 -0.3601 -0.1010 -0.1010 0.0183 0.0183 0.4222 0.4222 7.6476 7.6476 11.6943 11.6943 12.0223 12.0223 18.6455 18.6455 22.0350 22.0350 24.0391 24.0391 26.0189 26.0189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.6940 ( 618 PWs) bands (ev): -1.5819 -1.5819 -0.5902 -0.5902 -0.3514 -0.3514 -0.1152 -0.1152 0.0312 0.0312 0.9683 0.9683 6.2877 6.2877 11.0552 11.0552 12.3268 12.3268 18.7614 18.7614 21.6273 21.6273 24.7378 24.7378 25.0922 25.0922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 615 PWs) bands (ev): -1.4470 -1.4470 -0.6092 -0.6092 -0.3678 -0.3678 -0.1461 -0.1461 0.0107 0.0107 1.0381 1.0381 6.0967 6.0967 10.5183 10.5183 12.8323 12.8323 19.3019 19.3019 21.4647 21.4647 24.3985 24.3985 24.7602 24.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 614 PWs) bands (ev): -1.5672 -1.5672 -0.6166 -0.6166 -0.4133 -0.4133 -0.1970 -0.1970 -0.0288 -0.0288 0.5326 0.5326 7.1584 7.1584 10.3644 10.3644 13.3679 13.3679 20.2922 20.2922 21.3278 21.3278 24.0652 24.0652 24.1865 24.1865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 602 PWs) bands (ev): -2.0605 -2.0605 -0.6029 -0.6029 -0.4912 -0.4912 -0.1974 -0.1974 -0.0653 -0.0653 0.1747 0.1747 8.4238 8.4238 10.9451 10.9451 13.7061 13.7061 20.4557 20.4557 21.9799 21.9799 23.7477 23.7477 24.4274 24.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 607 PWs) bands (ev): -2.6689 -2.6689 -0.5770 -0.5770 -0.5265 -0.5265 -0.1628 -0.1628 -0.0792 -0.0792 0.0206 0.0206 9.2646 9.2646 12.2739 12.2739 13.6743 13.6743 19.2718 19.2718 23.4933 23.4933 24.5524 24.5524 25.1817 25.1817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 610 PWs) bands (ev): -2.1870 -2.1870 -0.6022 -0.6022 -0.5426 -0.5426 -0.2047 -0.2047 -0.0402 -0.0402 -0.0009 -0.0009 7.8567 7.8567 13.3975 13.3975 13.4075 13.4075 18.9296 18.9296 23.3257 23.3257 24.3788 24.3788 24.5959 24.5959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 612 PWs) bands (ev): -2.4158 -2.4158 -0.5747 -0.5747 -0.5219 -0.5219 -0.1570 -0.1570 -0.0575 -0.0575 0.0269 0.0269 8.6332 8.6332 12.7323 12.7323 13.1028 13.1028 19.4160 19.4160 22.6025 22.6025 24.2454 24.2454 25.6557 25.6557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 610 PWs) bands (ev): -2.4305 -2.4305 -0.5528 -0.5528 -0.4254 -0.4254 -0.0885 -0.0885 -0.0232 -0.0232 0.0814 0.0814 9.3626 9.3626 11.9975 11.9975 12.1040 12.1040 18.8849 18.8849 22.6597 22.6597 23.5801 23.5801 26.8971 26.8971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 612 PWs) bands (ev): -2.2938 -2.2938 -0.5628 -0.5628 -0.2723 -0.2723 -0.0725 -0.0725 0.0655 0.0655 0.3159 0.3159 9.2265 9.2265 11.4382 11.4382 11.4933 11.4933 17.3450 17.3450 22.7672 22.7672 23.7002 23.7002 27.5378 27.5378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.3674 ( 615 PWs) bands (ev): -2.1051 -2.1051 -0.5730 -0.5730 -0.2122 -0.2122 -0.0664 -0.0664 0.0857 0.0857 0.9392 0.9392 8.1591 8.1591 10.8454 10.8454 11.2663 11.2663 16.6612 16.6612 22.4599 22.4599 24.2962 24.2962 27.4886 27.4886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 616 PWs) bands (ev): -1.9167 -1.9167 -0.5754 -0.5754 -0.2205 -0.2205 -0.0868 -0.0868 0.0802 0.0802 1.6901 1.6901 7.1112 7.1112 9.6926 9.6926 11.4452 11.4452 17.0015 17.0015 22.5923 22.5923 24.7409 24.7409 26.7753 26.7753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 612 PWs) bands (ev): -1.7372 -1.7372 -0.5795 -0.5795 -0.2488 -0.2488 -0.1356 -0.1356 0.0495 0.0495 1.9220 1.9220 6.8449 6.8449 8.6962 8.6962 11.9638 11.9638 17.7957 17.7957 22.7097 22.7097 24.8566 24.8566 25.8450 25.8450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.4899 ( 614 PWs) bands (ev): -1.5895 -1.5895 -0.5954 -0.5954 -0.3030 -0.3030 -0.1824 -0.1824 0.0064 0.0064 1.3102 1.3102 7.1905 7.1905 8.7713 8.7713 12.6864 12.6864 18.9137 18.9137 22.4048 22.4048 24.2954 24.2954 24.9097 24.9097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 614 PWs) bands (ev): -1.5672 -1.5672 -0.6166 -0.6166 -0.4133 -0.4133 -0.1970 -0.1970 -0.0288 -0.0288 0.5326 0.5326 7.1584 7.1584 10.3644 10.3644 13.3679 13.3679 20.2922 20.2922 21.3278 21.3278 24.0652 24.0652 24.1865 24.1865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 608 PWs) bands (ev): -1.8143 -1.8143 -0.6178 -0.6178 -0.5166 -0.5166 -0.2058 -0.2058 -0.0420 -0.0420 0.1093 0.1093 7.3374 7.3374 12.2332 12.2332 13.6728 13.6728 19.6138 19.6138 22.3086 22.3086 23.9134 23.9134 24.3015 24.3015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 604 PWs) bands (ev): -1.2073 -1.2073 -0.6436 -0.6436 -0.5618 -0.5618 -0.2655 -0.2655 -0.0082 -0.0082 0.0350 0.0350 6.0921 6.0921 13.5109 13.5109 13.5113 13.5113 18.7209 18.7209 23.2731 23.2731 23.3774 23.3774 23.5070 23.5070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 606 PWs) bands (ev): -1.5927 -1.5927 -0.6073 -0.6073 -0.4959 -0.4959 -0.1777 -0.1777 -0.0105 -0.0105 0.1293 0.1293 6.7510 6.7510 12.8906 12.8906 12.9713 12.9713 19.4783 19.4783 21.6154 21.6154 24.2853 24.2853 24.4649 24.4649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 617 PWs) bands (ev): -1.9190 -1.9190 -0.5694 -0.5694 -0.3601 -0.3601 -0.1010 -0.1010 0.0183 0.0183 0.4222 0.4222 7.6476 7.6476 11.6943 11.6943 12.0223 12.0223 18.6455 18.6455 22.0350 22.0350 24.0391 24.0391 26.0189 26.0189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2041 ( 615 PWs) bands (ev): -2.1051 -2.1051 -0.5730 -0.5730 -0.2122 -0.2122 -0.0664 -0.0664 0.0857 0.0857 0.9392 0.9392 8.1591 8.1591 10.8454 10.8454 11.2663 11.2663 16.6612 16.6612 22.4599 22.4599 24.2962 24.2962 27.4886 27.4886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 620 PWs) bands (ev): -2.1650 -2.1650 -0.5886 -0.5886 -0.1279 -0.1279 -0.0527 -0.0527 0.1378 0.1378 1.6816 1.6816 7.5523 7.5523 10.8018 10.8018 10.8607 10.8607 15.2213 15.2213 21.8821 21.8821 25.2754 25.2754 28.1680 28.1680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 614 PWs) bands (ev): -2.1158 -2.1158 -0.5899 -0.5899 -0.1185 -0.1185 -0.0601 -0.0601 0.1416 0.1416 2.4085 2.4085 6.8634 6.8634 9.9240 9.9240 10.8185 10.8185 15.3680 15.3680 21.9819 21.9819 25.5958 25.5958 28.0696 28.0696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 614 PWs) bands (ev): -1.9691 -1.9691 -0.5788 -0.5788 -0.1551 -0.1551 -0.1042 -0.1042 0.1029 0.1029 2.5348 2.5348 7.0518 7.0518 8.4526 8.4526 11.2260 11.2260 16.4600 16.4600 22.6191 22.6191 25.4095 25.4095 27.1834 27.1834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 612 PWs) bands (ev): -1.7372 -1.7372 -0.5795 -0.5795 -0.2488 -0.2488 -0.1356 -0.1356 0.0495 0.0495 1.9220 1.9220 6.8449 6.8449 8.6962 8.6962 11.9638 11.9638 17.7957 17.7957 22.7097 22.7097 24.8566 24.8566 25.8450 25.8450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 615 PWs) bands (ev): -1.4470 -1.4470 -0.6092 -0.6092 -0.3678 -0.3678 -0.1461 -0.1461 0.0107 0.0107 1.0381 1.0381 6.0967 6.0967 10.5183 10.5183 12.8323 12.8323 19.3019 19.3019 21.4647 21.4647 24.3985 24.3985 24.7602 24.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 609 PWs) bands (ev): -1.1769 -1.1769 -0.6434 -0.6434 -0.4791 -0.4791 -0.1825 -0.1825 -0.0049 -0.0049 0.2699 0.2699 5.8493 5.8493 12.4074 12.4074 13.4836 13.4836 19.4096 19.4096 21.6115 21.6115 23.4049 23.4049 24.5092 24.5092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 610 PWs) bands (ev): -0.6608 -0.6608 -0.6584 -0.6584 -0.5941 -0.5941 -0.3128 -0.3128 -0.0035 -0.0035 0.0502 0.0502 5.3289 5.3289 13.5559 13.5559 13.5605 13.5605 18.5624 18.5624 22.8978 22.8978 23.1231 23.1231 23.4569 23.4569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 610 PWs) bands (ev): -1.1219 -1.1219 -0.6347 -0.6347 -0.4617 -0.4617 -0.1538 -0.1538 0.0110 0.0110 0.3222 0.3222 5.5796 5.5796 12.6963 12.6963 13.1797 13.1797 19.3313 19.3313 21.3336 21.3336 23.6124 23.6124 24.5644 24.5644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 618 PWs) bands (ev): -1.5819 -1.5819 -0.5902 -0.5902 -0.3514 -0.3514 -0.1152 -0.1152 0.0312 0.0312 0.9683 0.9683 6.2877 6.2877 11.0552 11.0552 12.3268 12.3268 18.7614 18.7614 21.6273 21.6273 24.7378 24.7378 25.0922 25.0922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 616 PWs) bands (ev): -1.9167 -1.9167 -0.5754 -0.5754 -0.2205 -0.2205 -0.0868 -0.0868 0.0802 0.0802 1.6901 1.6901 7.1112 7.1112 9.6926 9.6926 11.4452 11.4452 17.0015 17.0015 22.5923 22.5923 24.7409 24.7409 26.7753 26.7753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 614 PWs) bands (ev): -2.1158 -2.1158 -0.5899 -0.5899 -0.1185 -0.1185 -0.0601 -0.0601 0.1416 0.1416 2.4085 2.4085 6.8634 6.8634 9.9240 9.9240 10.8185 10.8185 15.3680 15.3680 21.9819 21.9819 25.5958 25.5958 28.0696 28.0696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 620 PWs) bands (ev): -2.1819 -2.1819 -0.6000 -0.6000 -0.0860 -0.0860 -0.0441 -0.0441 0.1693 0.1693 2.7823 2.7823 6.3944 6.3944 10.5628 10.5628 10.6227 10.6227 14.4893 14.4893 21.5899 21.5899 25.9365 25.9365 28.4805 28.4805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 600 PWs) bands (ev): -3.1554 -3.1554 -0.5475 -0.5475 -0.5288 -0.5288 -0.1117 -0.1117 -0.0907 -0.0907 -0.0226 -0.0226 10.6514 10.6514 12.7534 12.7534 13.0353 13.0353 18.6395 18.6395 24.3711 24.3711 25.0689 25.0689 26.8999 26.8999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 604 PWs) bands (ev): -3.3322 -3.3322 -0.5480 -0.5480 -0.5293 -0.5293 -0.1068 -0.1068 -0.0998 -0.0998 -0.0303 -0.0303 11.0289 11.0289 12.6395 12.6395 13.5012 13.5012 18.1763 18.1763 25.1302 25.1302 25.7476 25.7476 26.9424 26.9424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 609 PWs) bands (ev): -2.6641 -2.6641 -0.5572 -0.5572 -0.5112 -0.5112 -0.1252 -0.1252 -0.0836 -0.0836 0.0369 0.0369 9.6657 9.6657 11.8803 11.8803 13.1797 13.1797 19.4803 19.4803 22.9418 22.9418 23.9712 23.9712 26.2126 26.2126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.3674 ( 608 PWs) bands (ev): -2.0140 -2.0140 -0.5783 -0.5783 -0.4593 -0.4593 -0.1495 -0.1495 -0.0486 -0.0486 0.1965 0.1965 8.1155 8.1155 11.3669 11.3669 13.1246 13.1246 19.9703 19.9703 21.6634 21.6634 23.8355 23.8355 25.2563 25.2563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 606 PWs) bands (ev): -1.5247 -1.5247 -0.6024 -0.6024 -0.4059 -0.4059 -0.1424 -0.1424 -0.0047 -0.0047 0.5768 0.5768 6.5493 6.5493 11.2931 11.2931 12.8208 12.8208 20.0788 20.0788 20.8071 20.8071 24.3947 24.3947 24.6090 24.6090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 606 PWs) bands (ev): -1.3754 -1.3754 -0.6142 -0.6142 -0.3940 -0.3940 -0.1284 -0.1284 0.0130 0.0130 0.8903 0.8903 5.8211 5.8211 11.3424 11.3424 12.6269 12.6269 20.2123 20.2123 20.3814 20.3814 24.2761 24.2761 24.8352 24.8352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 612 PWs) bands (ev): -2.4158 -2.4158 -0.5747 -0.5747 -0.5219 -0.5219 -0.1570 -0.1570 -0.0575 -0.0575 0.0269 0.0269 8.6332 8.6332 12.7323 12.7323 13.1028 13.1028 19.4160 19.4160 22.6025 22.6025 24.2454 24.2454 25.6557 25.6557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 607 PWs) bands (ev): -2.6689 -2.6689 -0.5770 -0.5770 -0.5265 -0.5265 -0.1628 -0.1628 -0.0792 -0.0792 0.0206 0.0206 9.2646 9.2646 12.2739 12.2739 13.6743 13.6743 19.2718 19.2718 23.4933 23.4933 24.5524 24.5524 25.1817 25.1817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 609 PWs) bands (ev): -2.6641 -2.6641 -0.5572 -0.5572 -0.5112 -0.5112 -0.1252 -0.1252 -0.0836 -0.0836 0.0369 0.0369 9.6657 9.6657 11.8803 11.8803 13.1797 13.1797 19.4803 19.4803 22.9418 22.9418 23.9712 23.9712 26.2126 26.2126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.2041 ( 610 PWs) bands (ev): -2.4305 -2.4305 -0.5528 -0.5528 -0.4254 -0.4254 -0.0885 -0.0885 -0.0232 -0.0232 0.0814 0.0814 9.3626 9.3626 11.9975 11.9975 12.1040 12.1040 18.8849 18.8849 22.6597 22.6597 23.5801 23.5801 26.8971 26.8971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 612 PWs) bands (ev): -2.1057 -2.1057 -0.5621 -0.5621 -0.3223 -0.3223 -0.0778 -0.0778 0.0107 0.0107 0.4058 0.4058 8.5425 8.5425 10.9951 10.9951 12.0060 12.0060 18.2297 18.2297 23.0354 23.0354 23.0758 23.0758 26.6741 26.6741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 612 PWs) bands (ev): -1.8411 -1.8411 -0.5705 -0.5705 -0.2946 -0.2946 -0.0882 -0.0882 0.0307 0.0307 1.0672 1.0672 7.3922 7.3922 10.3395 10.3395 11.5664 11.5664 18.3120 18.3120 22.5132 22.5132 23.8238 23.8238 26.0727 26.0727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 619 PWs) bands (ev): -1.6794 -1.6794 -0.5801 -0.5801 -0.3026 -0.3026 -0.1136 -0.1136 0.0351 0.0351 1.6270 1.6270 6.5492 6.5492 9.7840 9.7840 11.5247 11.5247 18.8026 18.8026 22.0609 22.0609 24.5974 24.5974 25.3967 25.3967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 611 PWs) bands (ev): -1.6177 -1.6177 -0.5874 -0.5874 -0.3215 -0.3215 -0.1373 -0.1373 0.0124 0.0124 1.3943 1.3943 6.8189 6.8189 9.4410 9.4410 12.0243 12.0243 19.4525 19.4525 21.7449 21.7449 24.3435 24.3435 25.1127 25.1127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 612 PWs) bands (ev): -1.7062 -1.7062 -0.5863 -0.5863 -0.3685 -0.3685 -0.1496 -0.1496 -0.0251 -0.0251 0.6860 0.6860 7.6154 7.6154 9.9157 9.9157 12.7037 12.7037 20.0422 20.0422 21.5127 21.5127 23.6886 23.6886 25.0919 25.0919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 608 PWs) bands (ev): -2.0140 -2.0140 -0.5783 -0.5783 -0.4593 -0.4593 -0.1495 -0.1495 -0.0486 -0.0486 0.1965 0.1965 8.1155 8.1155 11.3669 11.3669 13.1246 13.1246 19.9703 19.9703 21.6634 21.6634 23.8355 23.8355 25.2563 25.2563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 606 PWs) bands (ev): -1.5927 -1.5927 -0.6073 -0.6073 -0.4959 -0.4959 -0.1777 -0.1777 -0.0105 -0.0105 0.1293 0.1293 6.7510 6.7510 12.8906 12.8906 12.9713 12.9713 19.4783 19.4783 21.6154 21.6154 24.2853 24.2853 24.4649 24.4649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 608 PWs) bands (ev): -1.8143 -1.8143 -0.6178 -0.6178 -0.5166 -0.5166 -0.2058 -0.2058 -0.0420 -0.0420 0.1093 0.1093 7.3374 7.3374 12.2332 12.2332 13.6728 13.6728 19.6138 19.6138 22.3086 22.3086 23.9134 23.9134 24.3015 24.3015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 608 PWs) bands (ev): -2.0140 -2.0140 -0.5783 -0.5783 -0.4593 -0.4593 -0.1495 -0.1495 -0.0486 -0.0486 0.1965 0.1965 8.1155 8.1155 11.3669 11.3669 13.1246 13.1246 19.9703 19.9703 21.6634 21.6634 23.8355 23.8355 25.2563 25.2563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 612 PWs) bands (ev): -2.1057 -2.1057 -0.5621 -0.5621 -0.3223 -0.3223 -0.0778 -0.0778 0.0107 0.0107 0.4058 0.4058 8.5425 8.5425 10.9951 10.9951 12.0060 12.0060 18.2297 18.2297 23.0354 23.0354 23.0758 23.0758 26.6741 26.6741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 615 PWs) bands (ev): -2.1051 -2.1051 -0.5730 -0.5730 -0.2122 -0.2122 -0.0664 -0.0664 0.0857 0.0857 0.9392 0.9392 8.1591 8.1591 10.8454 10.8454 11.2663 11.2663 16.6612 16.6612 22.4599 22.4599 24.2962 24.2962 27.4886 27.4886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 617 PWs) bands (ev): -2.0401 -2.0401 -0.5774 -0.5774 -0.1841 -0.1841 -0.0632 -0.0632 0.1006 0.1006 1.7193 1.7193 7.4866 7.4866 10.3130 10.3130 10.5391 10.5391 16.4961 16.4961 22.4448 22.4448 24.7247 24.7247 27.1791 27.1791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 619 PWs) bands (ev): -1.9248 -1.9248 -0.5715 -0.5715 -0.2063 -0.2063 -0.0897 -0.0897 0.0858 0.0858 2.3199 2.3199 7.1725 7.1725 8.9438 8.9438 10.5421 10.5421 17.3325 17.3325 22.8711 22.8711 24.8617 24.8617 26.1910 26.1910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 616 PWs) bands (ev): -1.7733 -1.7733 -0.5714 -0.5714 -0.2523 -0.2523 -0.1262 -0.1262 0.0509 0.0509 2.1626 2.1626 7.5693 7.5693 7.9375 7.9375 11.1370 11.1370 18.3755 18.3755 22.8635 22.8635 24.6999 24.6999 25.4254 25.4254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 611 PWs) bands (ev): -1.6177 -1.6177 -0.5874 -0.5874 -0.3215 -0.3215 -0.1373 -0.1373 0.0124 0.0124 1.3943 1.3943 6.8189 6.8189 9.4410 9.4410 12.0243 12.0243 19.4525 19.4525 21.7449 21.7449 24.3435 24.3435 25.1127 25.1127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 606 PWs) bands (ev): -1.5247 -1.5247 -0.6024 -0.6024 -0.4059 -0.4059 -0.1424 -0.1424 -0.0047 -0.0047 0.5768 0.5768 6.5493 6.5493 11.2931 11.2931 12.8208 12.8208 20.0788 20.0788 20.8071 20.8071 24.3947 24.3947 24.6090 24.6090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 610 PWs) bands (ev): -1.1219 -1.1219 -0.6347 -0.6347 -0.4617 -0.4617 -0.1538 -0.1538 0.0110 0.0110 0.3222 0.3222 5.5796 5.5796 12.6963 12.6963 13.1797 13.1797 19.3313 19.3313 21.3336 21.3336 23.6124 23.6124 24.5644 24.5644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 609 PWs) bands (ev): -1.1769 -1.1769 -0.6434 -0.6434 -0.4791 -0.4791 -0.1825 -0.1825 -0.0049 -0.0049 0.2699 0.2699 5.8493 5.8493 12.4074 12.4074 13.4836 13.4836 19.4096 19.4096 21.6115 21.6115 23.4049 23.4049 24.5092 24.5092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 606 PWs) bands (ev): -1.5247 -1.5247 -0.6024 -0.6024 -0.4059 -0.4059 -0.1424 -0.1424 -0.0047 -0.0047 0.5768 0.5768 6.5493 6.5493 11.2931 11.2931 12.8208 12.8208 20.0788 20.0788 20.8071 20.8071 24.3947 24.3947 24.6090 24.6090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 612 PWs) bands (ev): -1.8411 -1.8411 -0.5705 -0.5705 -0.2946 -0.2946 -0.0882 -0.0882 0.0307 0.0307 1.0672 1.0672 7.3922 7.3922 10.3395 10.3395 11.5664 11.5664 18.3120 18.3120 22.5132 22.5132 23.8238 23.8238 26.0727 26.0727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 617 PWs) bands (ev): -2.0401 -2.0401 -0.5774 -0.5774 -0.1841 -0.1841 -0.0632 -0.0632 0.1006 0.1006 1.7193 1.7193 7.4866 7.4866 10.3130 10.3130 10.5391 10.5391 16.4961 16.4961 22.4448 22.4448 24.7247 24.7247 27.1791 27.1791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 614 PWs) bands (ev): -2.1158 -2.1158 -0.5899 -0.5899 -0.1185 -0.1185 -0.0601 -0.0601 0.1416 0.1416 2.4085 2.4085 6.8634 6.8634 9.9240 9.9240 10.8185 10.8185 15.3680 15.3680 21.9819 21.9819 25.5958 25.5958 28.0696 28.0696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 622 PWs) bands (ev): -2.0749 -2.0749 -0.5849 -0.5849 -0.1320 -0.1320 -0.0684 -0.0684 0.1323 0.1323 2.7003 2.7003 6.7273 6.7273 9.8776 9.8776 10.0642 10.0642 15.9417 15.9417 22.2253 22.2253 25.6534 25.6534 27.1638 27.1638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 619 PWs) bands (ev): -1.9248 -1.9248 -0.5715 -0.5715 -0.2063 -0.2063 -0.0897 -0.0897 0.0858 0.0858 2.3199 2.3199 7.1725 7.1725 8.9438 8.9438 10.5421 10.5421 17.3325 17.3325 22.8711 22.8711 24.8617 24.8617 26.1910 26.1910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 619 PWs) bands (ev): -1.6794 -1.6794 -0.5801 -0.5801 -0.3026 -0.3026 -0.1136 -0.1136 0.0351 0.0351 1.6270 1.6270 6.5492 6.5492 9.7840 9.7840 11.5247 11.5247 18.8026 18.8026 22.0609 22.0609 24.5974 24.5974 25.3967 25.3967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 606 PWs) bands (ev): -1.3754 -1.3754 -0.6142 -0.6142 -0.3940 -0.3940 -0.1284 -0.1284 0.0130 0.0130 0.8903 0.8903 5.8211 5.8211 11.3424 11.3424 12.6269 12.6269 20.2123 20.2123 20.3814 20.3814 24.2761 24.2761 24.8352 24.8352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 617 PWs) bands (ev): -1.9190 -1.9190 -0.5694 -0.5694 -0.3601 -0.3601 -0.1010 -0.1010 0.0183 0.0183 0.4222 0.4222 7.6476 7.6476 11.6943 11.6943 12.0223 12.0223 18.6455 18.6455 22.0350 22.0350 24.0391 24.0391 26.0189 26.0189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.1225 ( 608 PWs) bands (ev): -2.0140 -2.0140 -0.5783 -0.5783 -0.4593 -0.4593 -0.1495 -0.1495 -0.0486 -0.0486 0.1965 0.1965 8.1155 8.1155 11.3669 11.3669 13.1246 13.1246 19.9703 19.9703 21.6634 21.6634 23.8355 23.8355 25.2563 25.2563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 602 PWs) bands (ev): -2.0605 -2.0605 -0.6029 -0.6029 -0.4912 -0.4912 -0.1974 -0.1974 -0.0653 -0.0653 0.1747 0.1747 8.4238 8.4238 10.9451 10.9451 13.7061 13.7061 20.4557 20.4557 21.9799 21.9799 23.7477 23.7477 24.4274 24.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 612 PWs) bands (ev): -1.8411 -1.8411 -0.5705 -0.5705 -0.2946 -0.2946 -0.0882 -0.0882 0.0307 0.0307 1.0672 1.0672 7.3922 7.3922 10.3395 10.3395 11.5664 11.5664 18.3120 18.3120 22.5132 22.5132 23.8238 23.8238 26.0727 26.0727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 613 PWs) bands (ev): -1.7984 -1.7984 -0.5665 -0.5665 -0.2779 -0.2779 -0.0974 -0.0974 0.0420 0.0420 1.8582 1.8582 7.3639 7.3639 9.1525 9.1525 10.5898 10.5898 18.8224 18.8224 22.9679 22.9679 23.6207 23.6207 25.6882 25.6882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 622 PWs) bands (ev): -1.7852 -1.7852 -0.5639 -0.5639 -0.2742 -0.2742 -0.1112 -0.1112 0.0523 0.0523 2.2575 2.2575 7.3717 7.3717 8.6877 8.6877 10.0912 10.0912 19.1218 19.1218 22.8187 22.8187 24.3759 24.3759 25.0246 25.0246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 618 PWs) bands (ev): -1.5819 -1.5819 -0.5902 -0.5902 -0.3514 -0.3514 -0.1152 -0.1152 0.0312 0.0312 0.9683 0.9683 6.2877 6.2877 11.0552 11.0552 12.3268 12.3268 18.7614 18.7614 21.6273 21.6273 24.7378 24.7378 25.0922 25.0922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 606 PWs) bands (ev): -1.5247 -1.5247 -0.6024 -0.6024 -0.4059 -0.4059 -0.1424 -0.1424 -0.0047 -0.0047 0.5768 0.5768 6.5493 6.5493 11.2931 11.2931 12.8208 12.8208 20.0788 20.0788 20.8071 20.8071 24.3947 24.3947 24.6090 24.6090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 614 PWs) bands (ev): -1.5672 -1.5672 -0.6166 -0.6166 -0.4133 -0.4133 -0.1970 -0.1970 -0.0288 -0.0288 0.5326 0.5326 7.1584 7.1584 10.3644 10.3644 13.3679 13.3679 20.2922 20.2922 21.3278 21.3278 24.0652 24.0652 24.1865 24.1865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 612 PWs) bands (ev): -1.7062 -1.7062 -0.5863 -0.5863 -0.3685 -0.3685 -0.1496 -0.1496 -0.0251 -0.0251 0.6860 0.6860 7.6154 7.6154 9.9157 9.9157 12.7037 12.7037 20.0422 20.0422 21.5127 21.5127 23.6886 23.6886 25.0919 25.0919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 612 PWs) bands (ev): -1.8411 -1.8411 -0.5705 -0.5705 -0.2946 -0.2946 -0.0882 -0.0882 0.0307 0.0307 1.0672 1.0672 7.3922 7.3922 10.3395 10.3395 11.5664 11.5664 18.3120 18.3120 22.5132 22.5132 23.8238 23.8238 26.0727 26.0727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 616 PWs) bands (ev): -1.9167 -1.9167 -0.5754 -0.5754 -0.2205 -0.2205 -0.0868 -0.0868 0.0802 0.0802 1.6901 1.6901 7.1112 7.1112 9.6926 9.6926 11.4452 11.4452 17.0015 17.0015 22.5923 22.5923 24.7409 24.7409 26.7753 26.7753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 619 PWs) bands (ev): -1.9248 -1.9248 -0.5715 -0.5715 -0.2063 -0.2063 -0.0897 -0.0897 0.0858 0.0858 2.3199 2.3199 7.1725 7.1725 8.9438 8.9438 10.5421 10.5421 17.3325 17.3325 22.8711 22.8711 24.8617 24.8617 26.1910 26.1910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 610 PWs) bands (ev): -1.8748 -1.8748 -0.5605 -0.5605 -0.2399 -0.2399 -0.1016 -0.1016 0.0760 0.0760 2.5625 2.5625 7.6322 7.6322 8.8733 8.8733 9.1476 9.1476 18.4551 18.4551 23.5762 23.5762 24.4935 24.4935 24.8427 24.8427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 622 PWs) bands (ev): -1.7852 -1.7852 -0.5639 -0.5639 -0.2742 -0.2742 -0.1112 -0.1112 0.0523 0.0523 2.2575 2.2575 7.3717 7.3717 8.6877 8.6877 10.0912 10.0912 19.1218 19.1218 22.8187 22.8187 24.3759 24.3759 25.0246 25.0246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 619 PWs) bands (ev): -1.6794 -1.6794 -0.5801 -0.5801 -0.3026 -0.3026 -0.1136 -0.1136 0.0351 0.0351 1.6270 1.6270 6.5492 6.5492 9.7840 9.7840 11.5247 11.5247 18.8026 18.8026 22.0609 22.0609 24.5974 24.5974 25.3967 25.3967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 615 PWs) bands (ev): -1.4470 -1.4470 -0.6092 -0.6092 -0.3678 -0.3678 -0.1461 -0.1461 0.0107 0.0107 1.0381 1.0381 6.0967 6.0967 10.5183 10.5183 12.8323 12.8323 19.3019 19.3019 21.4647 21.4647 24.3985 24.3985 24.7602 24.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 606 PWs) bands (ev): -1.3754 -1.3754 -0.6142 -0.6142 -0.3940 -0.3940 -0.1284 -0.1284 0.0130 0.0130 0.8903 0.8903 5.8211 5.8211 11.3424 11.3424 12.6269 12.6269 20.2123 20.2123 20.3814 20.3814 24.2761 24.2761 24.8352 24.8352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 611 PWs) bands (ev): -1.6177 -1.6177 -0.5874 -0.5874 -0.3215 -0.3215 -0.1373 -0.1373 0.0124 0.0124 1.3943 1.3943 6.8189 6.8189 9.4410 9.4410 12.0243 12.0243 19.4525 19.4525 21.7449 21.7449 24.3435 24.3435 25.1127 25.1127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 613 PWs) bands (ev): -1.7984 -1.7984 -0.5665 -0.5665 -0.2779 -0.2779 -0.0974 -0.0974 0.0420 0.0420 1.8582 1.8582 7.3639 7.3639 9.1525 9.1525 10.5898 10.5898 18.8224 18.8224 22.9679 22.9679 23.6207 23.6207 25.6882 25.6882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 619 PWs) bands (ev): -1.9248 -1.9248 -0.5715 -0.5715 -0.2063 -0.2063 -0.0897 -0.0897 0.0858 0.0858 2.3199 2.3199 7.1725 7.1725 8.9438 8.9438 10.5421 10.5421 17.3325 17.3325 22.8711 22.8711 24.8617 24.8617 26.1910 26.1910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 614 PWs) bands (ev): -1.9691 -1.9691 -0.5788 -0.5788 -0.1551 -0.1551 -0.1042 -0.1042 0.1029 0.1029 2.5348 2.5348 7.0518 7.0518 8.4526 8.4526 11.2260 11.2260 16.4600 16.4600 22.6191 22.6191 25.4095 25.4095 27.1834 27.1834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 612 PWs) bands (ev): -1.7372 -1.7372 -0.5795 -0.5795 -0.2488 -0.2488 -0.1356 -0.1356 0.0495 0.0495 1.9220 1.9220 6.8449 6.8449 8.6962 8.6962 11.9638 11.9638 17.7957 17.7957 22.7097 22.7097 24.8566 24.8566 25.8450 25.8450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.1633 ( 619 PWs) bands (ev): -1.6794 -1.6794 -0.5801 -0.5801 -0.3026 -0.3026 -0.1136 -0.1136 0.0351 0.0351 1.6270 1.6270 6.5492 6.5492 9.7840 9.7840 11.5247 11.5247 18.8026 18.8026 22.0609 22.0609 24.5974 24.5974 25.3967 25.3967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 611 PWs) bands (ev): -1.6177 -1.6177 -0.5874 -0.5874 -0.3215 -0.3215 -0.1373 -0.1373 0.0124 0.0124 1.3943 1.3943 6.8189 6.8189 9.4410 9.4410 12.0243 12.0243 19.4525 19.4525 21.7449 21.7449 24.3435 24.3435 25.1127 25.1127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 614 PWs) bands (ev): -1.5895 -1.5895 -0.5954 -0.5954 -0.3030 -0.3030 -0.1824 -0.1824 0.0064 0.0064 1.3102 1.3102 7.1905 7.1905 8.7713 8.7713 12.6864 12.6864 18.9137 18.9137 22.4048 22.4048 24.2954 24.2954 24.9097 24.9097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 616 PWs) bands (ev): -1.7733 -1.7733 -0.5714 -0.5714 -0.2523 -0.2523 -0.1262 -0.1262 0.0509 0.0509 2.1626 2.1626 7.5693 7.5693 7.9375 7.9375 11.1370 11.1370 18.3755 18.3755 22.8635 22.8635 24.6999 24.6999 25.4254 25.4254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 622 PWs) bands (ev): -1.7852 -1.7852 -0.5639 -0.5639 -0.2742 -0.2742 -0.1112 -0.1112 0.0523 0.0523 2.2575 2.2575 7.3717 7.3717 8.6877 8.6877 10.0912 10.0912 19.1218 19.1218 22.8187 22.8187 24.3759 24.3759 25.0246 25.0246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 14.1372 ev ! total energy = -191.46442332 Ry Harris-Foulkes estimate = -191.46442332 Ry estimated scf accuracy < 4.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -66.55599703 Ry hartree contribution = 54.84038094 Ry xc contribution = -49.52213609 Ry ewald contribution = -130.22667114 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file GaN.save init_run : 0.67s CPU 0.73s WALL ( 1 calls) electrons : 16.68s CPU 17.60s WALL ( 1 calls) Called by init_run: wfcinit : 0.58s CPU 0.61s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 14.10s CPU 14.84s WALL ( 8 calls) sum_band : 2.45s CPU 2.59s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.00s CPU 0.01s WALL ( 9 calls) newd : 0.12s CPU 0.12s WALL ( 9 calls) mix_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 1972 calls) cegterg : 13.84s CPU 14.35s WALL ( 928 calls) Called by sum_band: sum_band:bec : 0.94s CPU 0.99s WALL ( 928 calls) addusdens : 0.04s CPU 0.04s WALL ( 8 calls) Called by *egterg: h_psi : 7.27s CPU 7.62s WALL ( 3059 calls) s_psi : 0.26s CPU 0.30s WALL ( 3059 calls) g_psi : 0.01s CPU 0.01s WALL ( 2015 calls) cdiaghg : 5.83s CPU 5.87s WALL ( 2943 calls) cegterg:over : 0.33s CPU 0.36s WALL ( 2015 calls) cegterg:upda : 0.23s CPU 0.24s WALL ( 2015 calls) cegterg:last : 0.09s CPU 0.13s WALL ( 928 calls) cdiaghg:chol : 0.30s CPU 0.32s WALL ( 2943 calls) cdiaghg:inve : 0.06s CPU 0.07s WALL ( 2943 calls) cdiaghg:para : 0.33s CPU 0.43s WALL ( 5886 calls) Called by h_psi: h_psi:vloc : 6.52s CPU 6.89s WALL ( 3059 calls) h_psi:vnl : 0.74s CPU 0.72s WALL ( 3059 calls) add_vuspsi : 0.38s CPU 0.40s WALL ( 3059 calls) General routines calbec : 0.46s CPU 0.43s WALL ( 3987 calls) fft : 0.02s CPU 0.02s WALL ( 263 calls) ffts : 0.00s CPU 0.00s WALL ( 68 calls) fftw : 7.41s CPU 7.86s WALL ( 288368 calls) interpolate : 0.01s CPU 0.01s WALL ( 68 calls) Parallel routines fft_scatter : 4.65s CPU 5.02s WALL ( 288699 calls) PWSCF : 20.08s CPU 23.64s WALL This run was terminated on: 18:58: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=