Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:35:11 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 22 12 4 425 167 33 Max 23 13 5 428 175 35 Sum 817 439 151 15353 6183 1211 bravais-lattice index = 14 lattice parameter (alat) = 6.0558 a.u. unit-cell volume = 157.0385 (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)= 6.055831 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) N 5.00 14.00670 N( 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: 15353 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 6183 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 50, 26) NL pseudopotentials 0.02 Mb ( 25, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 426) G-vector shells 0.00 Mb ( 168) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 50, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 17.99706, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 17.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 5.2 secs total energy = -160.27702897 Ry Harris-Foulkes estimate = -160.72127297 Ry estimated scf accuracy < 0.58384333 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 2.1 total cpu time spent up to now is 7.6 secs total energy = -160.41858161 Ry Harris-Foulkes estimate = -160.77359242 Ry estimated scf accuracy < 0.75947454 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 2.0 total cpu time spent up to now is 9.9 secs total energy = -160.56310520 Ry Harris-Foulkes estimate = -160.56352564 Ry estimated scf accuracy < 0.00195595 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 2.9 total cpu time spent up to now is 13.1 secs total energy = -160.56357753 Ry Harris-Foulkes estimate = -160.56361400 Ry estimated scf accuracy < 0.00007158 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-07, avg # of iterations = 2.0 total cpu time spent up to now is 15.5 secs total energy = -160.56359047 Ry Harris-Foulkes estimate = -160.56359229 Ry estimated scf accuracy < 0.00000642 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-08, avg # of iterations = 1.8 total cpu time spent up to now is 17.6 secs total energy = -160.56359091 Ry Harris-Foulkes estimate = -160.56359088 Ry estimated scf accuracy < 0.00000045 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-09, avg # of iterations = 2.3 total cpu time spent up to now is 20.0 secs total energy = -160.56359097 Ry Harris-Foulkes estimate = -160.56359098 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 22.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): -1.6116 -1.6116 0.4053 0.4053 0.4053 0.4053 1.1618 1.1618 1.3136 1.3136 1.3136 1.3136 13.5989 13.5989 13.6905 13.6905 13.6905 13.6905 15.2572 15.2572 27.3318 27.3318 28.9738 28.9738 28.9738 28.9738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 773 PWs) bands (ev): -1.4489 -1.4489 0.4003 0.4003 0.4119 0.4119 1.1743 1.1743 1.2787 1.2787 1.3176 1.3176 12.4969 12.4969 13.7217 13.7217 13.7743 13.7743 16.3494 16.3494 25.8503 25.8503 28.0808 28.0808 28.4593 28.4593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 794 PWs) bands (ev): -0.9880 -0.9880 0.3753 0.3753 0.4236 0.4236 1.1653 1.1653 1.2412 1.2412 1.3434 1.3434 10.8394 10.8394 13.9683 13.9683 14.0002 14.0002 17.6923 17.6923 23.8867 23.8867 26.4482 26.4482 26.9481 26.9481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 769 PWs) bands (ev): -0.3296 -0.3296 0.3247 0.3247 0.4363 0.4363 1.0631 1.0631 1.3050 1.3050 1.4013 1.4013 9.2937 9.2937 14.2931 14.2931 14.2971 14.2971 18.3410 18.3410 22.8503 22.8503 24.8778 24.8778 25.3963 25.3963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 769 PWs) bands (ev): 0.2202 0.2202 0.2718 0.2718 0.5581 0.5581 0.9752 0.9752 1.3631 1.3631 1.4643 1.4643 8.1029 8.1029 14.5566 14.5566 14.5777 14.5777 18.1767 18.1767 22.8573 22.8573 23.7840 23.7840 24.3122 24.3122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 778 PWs) bands (ev): 0.2494 0.2494 0.3047 0.3047 0.8116 0.8116 0.9167 0.9167 1.3771 1.3771 1.4913 1.4913 7.6271 7.6271 14.6617 14.6617 14.6935 14.6935 17.9955 17.9955 23.0053 23.0053 23.3869 23.3869 23.9228 23.9228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 773 PWs) bands (ev): -1.4489 -1.4489 0.4003 0.4003 0.4119 0.4119 1.1743 1.1743 1.2787 1.2787 1.3176 1.3176 12.4969 12.4969 13.7217 13.7217 13.7743 13.7743 16.3494 16.3494 25.8503 25.8503 28.0808 28.0808 28.4593 28.4594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 773 PWs) bands (ev): -1.4077 -1.4077 0.4047 0.4047 0.4137 0.4137 1.1778 1.1778 1.2722 1.2722 1.3285 1.3285 12.5913 12.5913 13.4832 13.4832 13.5540 13.5540 16.7290 16.7290 25.9705 25.9705 27.3615 27.3615 28.0058 28.0058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -1.0949 -1.0949 0.3954 0.3954 0.4400 0.4400 1.1965 1.1965 1.2412 1.2412 1.3638 1.3638 11.3638 11.3638 13.4723 13.4723 13.7189 13.7189 17.8959 17.8959 24.4291 24.4291 25.6448 25.6448 27.0331 27.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 782 PWs) bands (ev): -0.6262 -0.6262 0.3720 0.3720 0.4987 0.4987 1.1538 1.1538 1.2881 1.2881 1.4585 1.4585 9.8641 9.8641 13.6319 13.6319 13.9884 13.9884 18.8116 18.8116 22.8111 22.8111 24.4379 24.4379 25.9136 25.9136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -0.2423 -0.2423 0.3398 0.3398 0.6101 0.6101 1.1333 1.1333 1.3705 1.3705 1.6372 1.6372 8.5554 8.5554 13.9425 13.9425 14.0568 14.0568 18.9779 18.9779 22.0412 22.0412 23.9471 23.9471 24.8652 24.8652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -0.0777 -0.0777 0.3119 0.3119 0.6783 0.6783 1.1602 1.1602 1.4064 1.4064 1.8449 1.8449 7.8042 7.8042 13.8824 13.8824 14.3226 14.3226 18.7888 18.7888 21.8894 21.8894 23.8697 23.8697 24.2662 24.2662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 774 PWs) bands (ev): -0.0575 -0.0575 0.3033 0.3033 0.6540 0.6540 1.1239 1.1239 1.3757 1.3757 1.8062 1.8062 7.9761 7.9761 13.6017 13.6017 14.5994 14.5994 18.8211 18.8211 22.0886 22.0886 23.8037 23.8037 24.2096 24.2096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -0.2536 -0.2536 0.3232 0.3232 0.5348 0.5348 1.0808 1.0808 1.3064 1.3064 1.6060 1.6060 8.9577 8.9577 13.3390 13.3390 14.6446 14.6446 18.9764 18.9764 22.4526 22.4526 23.9918 23.9918 24.7938 24.7938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 780 PWs) bands (ev): -0.7310 -0.7310 0.3631 0.3631 0.4511 0.4511 1.1361 1.1361 1.2373 1.2373 1.4467 1.4467 10.3129 10.3129 13.2102 13.2102 14.4412 14.4412 18.5138 18.5138 23.3770 23.3770 24.7017 24.7017 26.1307 26.1307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 783 PWs) bands (ev): -1.2006 -1.2006 0.3923 0.3923 0.4215 0.4215 1.1921 1.1921 1.2246 1.2246 1.3512 1.3512 11.6429 11.6429 13.3516 13.3516 14.0956 14.0956 17.3672 17.3672 24.8637 24.8637 26.0607 26.0607 27.9098 27.9098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 794 PWs) bands (ev): -0.9880 -0.9880 0.3753 0.3753 0.4236 0.4236 1.1653 1.1653 1.2412 1.2412 1.3434 1.3434 10.8394 10.8394 13.9683 13.9683 14.0002 14.0002 17.6923 17.6923 23.8867 23.8867 26.4482 26.4482 26.9481 26.9481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -1.0949 -1.0949 0.3954 0.3954 0.4400 0.4400 1.1965 1.1965 1.2412 1.2412 1.3638 1.3638 11.3638 11.3638 13.4723 13.4723 13.7189 13.7189 17.8959 17.8959 24.4291 24.4291 25.6448 25.6448 27.0331 27.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -1.0409 -1.0409 0.3934 0.3934 0.5493 0.5493 1.2158 1.2158 1.3387 1.3387 1.3922 1.3922 11.4213 11.4213 13.0478 13.0478 13.1430 13.1430 18.6067 18.6067 24.0063 24.0063 24.5325 24.5325 26.8657 26.8657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 780 PWs) bands (ev): -0.9057 -0.9057 0.3813 0.3813 0.7100 0.7100 1.2356 1.2356 1.3976 1.3976 1.6207 1.6207 10.4408 10.4408 12.9401 12.9401 13.0935 13.0935 19.0707 19.0707 22.6616 22.6616 23.8038 23.8038 26.6187 26.6187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -0.7647 -0.7647 0.3705 0.3705 0.7962 0.7962 1.2307 1.2307 1.4368 1.4368 2.1226 2.1226 9.2083 9.2083 12.9138 12.9138 13.1115 13.1115 19.2115 19.2115 21.6998 21.6998 23.6863 23.6863 25.9647 25.9647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 779 PWs) bands (ev): -0.6332 -0.6332 0.3580 0.3580 0.8021 0.8021 1.2097 1.2097 1.4469 1.4469 2.6303 2.6303 8.3079 8.3079 12.4599 12.4599 13.4976 13.4976 19.3520 19.3520 21.2119 21.2119 23.9129 23.9129 25.3034 25.3034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -0.5094 -0.5094 0.3446 0.3446 0.7769 0.7769 1.1684 1.1684 1.4037 1.4037 2.6712 2.6712 8.2222 8.2222 11.9925 11.9925 14.0236 14.0236 19.6632 19.6632 21.1650 21.1650 23.7621 23.7621 24.8865 24.8865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 777 PWs) bands (ev): -0.4276 -0.4276 0.3381 0.3381 0.7103 0.7103 1.1079 1.1079 1.3291 1.3291 2.2186 2.2186 8.9159 8.9159 11.8279 11.8279 14.4781 14.4781 20.0586 20.0586 21.4300 21.4300 23.2898 23.2898 24.8757 24.8757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 788 PWs) bands (ev): -0.4847 -0.4847 0.3446 0.3446 0.5632 0.5632 1.0981 1.0981 1.2620 1.2620 1.7364 1.7364 9.7322 9.7322 12.2483 12.2483 14.6438 14.6438 19.6119 19.6119 22.5028 22.5028 23.2426 23.2426 25.3512 25.3512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 780 PWs) bands (ev): -0.7310 -0.7310 0.3631 0.3631 0.4511 0.4511 1.1361 1.1361 1.2373 1.2373 1.4467 1.4467 10.3129 10.3129 13.2102 13.2102 14.4412 14.4412 18.5138 18.5138 23.3770 23.3770 24.7017 24.7017 26.1307 26.1307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 769 PWs) bands (ev): -0.3296 -0.3296 0.3247 0.3247 0.4363 0.4363 1.0631 1.0631 1.3050 1.3050 1.4013 1.4013 9.2937 9.2937 14.2931 14.2931 14.2971 14.2971 18.3410 18.3410 22.8503 22.8503 24.8778 24.8778 25.3963 25.3963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 782 PWs) bands (ev): -0.6262 -0.6262 0.3720 0.3720 0.4987 0.4987 1.1538 1.1538 1.2881 1.2881 1.4585 1.4585 9.8641 9.8641 13.6319 13.6319 13.9884 13.9884 18.8116 18.8116 22.8111 22.8111 24.4379 24.4379 25.9136 25.9136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 780 PWs) bands (ev): -0.9057 -0.9057 0.3813 0.3813 0.7100 0.7100 1.2356 1.2356 1.3976 1.3976 1.6207 1.6207 10.4408 10.4408 12.9401 12.9401 13.0935 13.0935 19.0707 19.0707 22.6616 22.6616 23.8038 23.8038 26.6187 26.6187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -1.0806 -1.0806 0.3605 0.3605 0.9168 0.9168 1.2629 1.2629 1.5121 1.5121 2.0705 2.0705 10.4092 10.4092 12.4280 12.4280 12.5459 12.5459 18.2421 18.2421 22.9456 22.9456 23.5377 23.5377 26.8609 26.8609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 777 PWs) bands (ev): -1.1366 -1.1366 0.3496 0.3496 1.0003 1.0003 1.2773 1.2773 1.5509 1.5509 2.7917 2.7917 9.6208 9.6208 12.0867 12.0867 12.3714 12.3714 17.6621 17.6621 22.8854 22.8854 23.4215 23.4215 26.9393 26.9393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 769 PWs) bands (ev): -1.0775 -1.0775 0.3594 0.3594 0.9928 0.9928 1.2494 1.2494 1.5377 1.5377 3.4713 3.4713 8.8928 8.8928 11.2653 11.2653 12.6128 12.6128 17.9474 17.9474 22.3729 22.3729 23.7635 23.7635 26.5556 26.5556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 769 PWs) bands (ev): -0.9169 -0.9169 0.3714 0.3714 0.9461 0.9461 1.1828 1.1828 1.4759 1.4759 3.5962 3.5962 8.8361 8.8361 10.4329 10.4329 13.1795 13.1795 18.6989 18.6989 22.0567 22.0567 23.6944 23.6944 25.9913 25.9913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 776 PWs) bands (ev): -0.6825 -0.6825 0.3632 0.3632 0.8568 0.8568 1.1276 1.1276 1.3930 1.3930 3.0234 3.0234 9.0658 9.0658 10.5160 10.5160 13.8918 13.8918 19.6613 19.6613 21.6359 21.6359 23.2653 23.2653 25.3786 25.3786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 777 PWs) bands (ev): -0.4276 -0.4276 0.3381 0.3381 0.7103 0.7103 1.1079 1.1079 1.3291 1.3291 2.2186 2.2186 8.9159 8.9159 11.8279 11.8279 14.4781 14.4781 20.0586 20.0586 21.4300 21.4300 23.2898 23.2898 24.8757 24.8757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -0.2536 -0.2536 0.3232 0.3232 0.5348 0.5348 1.0808 1.0808 1.3064 1.3064 1.6060 1.6060 8.9577 8.9577 13.3390 13.3390 14.6446 14.6446 18.9764 18.9764 22.4526 22.4526 23.9918 23.9918 24.7938 24.7938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 769 PWs) bands (ev): 0.2202 0.2202 0.2718 0.2718 0.5581 0.5581 0.9752 0.9752 1.3631 1.3631 1.4643 1.4643 8.1029 8.1029 14.5566 14.5566 14.5777 14.5777 18.1767 18.1767 22.8573 22.8573 23.7840 23.7840 24.3122 24.3122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -0.2423 -0.2423 0.3398 0.3398 0.6101 0.6101 1.1333 1.1333 1.3705 1.3705 1.6372 1.6372 8.5554 8.5554 13.9425 13.9425 14.0568 14.0568 18.9779 18.9779 22.0412 22.0412 23.9471 23.9471 24.8652 24.8652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -0.7647 -0.7647 0.3705 0.3705 0.7962 0.7962 1.2307 1.2307 1.4368 1.4368 2.1226 2.1226 9.2083 9.2083 12.9138 12.9138 13.1115 13.1115 19.2115 19.2115 21.6998 21.6998 23.6863 23.6863 25.9647 25.9647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 777 PWs) bands (ev): -1.1366 -1.1366 0.3496 0.3496 1.0003 1.0003 1.2773 1.2773 1.5509 1.5509 2.7917 2.7917 9.6208 9.6208 12.0867 12.0867 12.3714 12.3714 17.6621 17.6621 22.8854 22.8854 23.4215 23.4215 26.9393 26.9393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 773 PWs) bands (ev): -1.3338 -1.3338 0.3211 0.3211 1.1269 1.1269 1.3053 1.3053 1.6386 1.6386 3.5833 3.5833 9.2015 9.2015 11.8770 11.8770 12.0067 12.0067 16.3935 16.3935 22.9641 22.9641 23.8997 23.8997 27.3047 27.3047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 770 PWs) bands (ev): -1.3553 -1.3553 0.3236 0.3236 1.1471 1.1471 1.2946 1.2946 1.6457 1.6457 4.2443 4.2443 8.6922 8.6922 11.2761 11.2761 11.9655 11.9655 16.4406 16.4406 22.8038 22.8038 24.1102 24.1102 27.3817 27.3818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 764 PWs) bands (ev): -1.2102 -1.2102 0.3537 0.3537 1.0878 1.0878 1.2312 1.2312 1.5753 1.5753 4.2607 4.2607 8.9451 8.9451 10.1609 10.1609 12.4147 12.4147 17.4478 17.4478 22.6541 22.6541 23.9694 23.9694 26.9191 26.9191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 769 PWs) bands (ev): -0.9169 -0.9169 0.3714 0.3714 0.9461 0.9461 1.1828 1.1828 1.4759 1.4759 3.5962 3.5962 8.8361 8.8361 10.4329 10.4329 13.1795 13.1795 18.6989 18.6989 22.0567 22.0567 23.6944 23.6944 25.9913 25.9913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -0.5094 -0.5094 0.3446 0.3446 0.7769 0.7769 1.1684 1.1684 1.4037 1.4037 2.6712 2.6712 8.2222 8.2222 11.9925 11.9925 14.0236 14.0236 19.6632 19.6632 21.1650 21.1650 23.7621 23.7621 24.8865 24.8865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 774 PWs) bands (ev): -0.0575 -0.0575 0.3033 0.3033 0.6540 0.6540 1.1239 1.1239 1.3757 1.3757 1.8062 1.8062 7.9761 7.9761 13.6017 13.6017 14.5994 14.5994 18.8211 18.8211 22.0886 22.0886 23.8037 23.8037 24.2096 24.2096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 778 PWs) bands (ev): 0.2494 0.2494 0.3047 0.3047 0.8116 0.8116 0.9167 0.9167 1.3771 1.3771 1.4913 1.4913 7.6271 7.6271 14.6617 14.6617 14.6935 14.6935 17.9955 17.9955 23.0053 23.0053 23.3869 23.3869 23.9228 23.9228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -0.0777 -0.0777 0.3119 0.3119 0.6783 0.6783 1.1602 1.1602 1.4064 1.4064 1.8449 1.8449 7.8042 7.8042 13.8824 13.8824 14.3226 14.3226 18.7888 18.7888 21.8894 21.8894 23.8697 23.8697 24.2662 24.2662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 779 PWs) bands (ev): -0.6332 -0.6332 0.3580 0.3580 0.8021 0.8021 1.2097 1.2097 1.4469 1.4469 2.6303 2.6303 8.3079 8.3079 12.4599 12.4599 13.4976 13.4976 19.3520 19.3520 21.2119 21.2119 23.9129 23.9129 25.3034 25.3034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 769 PWs) bands (ev): -1.0775 -1.0775 0.3594 0.3594 0.9928 0.9928 1.2494 1.2494 1.5377 1.5377 3.4713 3.4713 8.8928 8.8928 11.2653 11.2653 12.6128 12.6128 17.9474 17.9474 22.3729 22.3729 23.7635 23.7635 26.5556 26.5556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 770 PWs) bands (ev): -1.3553 -1.3553 0.3236 0.3236 1.1471 1.1471 1.2946 1.2946 1.6457 1.6457 4.2443 4.2443 8.6922 8.6922 11.2761 11.2761 11.9655 11.9655 16.4406 16.4406 22.8038 22.8038 24.1102 24.1102 27.3818 27.3818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 774 PWs) bands (ev): -1.4495 -1.4495 0.3035 0.3035 1.1974 1.1974 1.3225 1.3225 1.6938 1.6938 4.6202 4.6202 8.3030 8.3030 11.6569 11.6569 11.7898 11.7898 15.6830 15.6830 22.7773 22.7773 24.3334 24.3334 27.5633 27.5633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 785 PWs) bands (ev): -1.0949 -1.0949 0.3954 0.3954 0.4400 0.4400 1.1965 1.1965 1.2412 1.2412 1.3638 1.3638 11.3638 11.3638 13.4723 13.4723 13.7189 13.7189 17.8959 17.8959 24.4291 24.4291 25.6448 25.6448 27.0331 27.0331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 783 PWs) bands (ev): -1.2006 -1.2006 0.3923 0.3923 0.4215 0.4215 1.1921 1.1921 1.2246 1.2246 1.3512 1.3512 11.6429 11.6429 13.3516 13.3516 14.0956 14.0956 17.3672 17.3672 24.8637 24.8637 26.0607 26.0607 27.9098 27.9098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 774 PWs) bands (ev): -0.8384 -0.8384 0.3868 0.3868 0.5216 0.5216 1.2112 1.2112 1.2395 1.2395 1.4855 1.4855 10.6201 10.6201 12.8687 12.8687 13.9795 13.9795 18.8690 18.8690 23.5175 23.5175 23.8827 23.8827 26.5569 26.5569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 776 PWs) bands (ev): -0.5901 -0.5901 0.3691 0.3691 0.6486 0.6486 1.1819 1.1819 1.3032 1.3032 1.7830 1.7830 9.5253 9.5253 12.5697 12.5697 14.1285 14.1285 19.6215 19.6215 21.9723 21.9723 23.4900 23.4900 25.6489 25.6489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -0.4583 -0.4583 0.3481 0.3481 0.7262 0.7262 1.1830 1.1830 1.3781 1.3781 2.2326 2.2326 8.4725 8.4725 12.6069 12.6069 13.9980 13.9980 19.8221 19.8221 21.1574 21.1574 23.6997 23.6997 24.9308 24.9308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 772 PWs) bands (ev): -0.4224 -0.4224 0.3375 0.3375 0.7414 0.7414 1.1945 1.1945 1.4078 1.4078 2.4872 2.4872 8.0101 8.0101 12.6922 12.6922 13.8650 13.8650 19.7714 19.7714 20.9668 20.9668 23.9174 23.9174 24.6564 24.6564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 782 PWs) bands (ev): -0.6262 -0.6262 0.3720 0.3720 0.4987 0.4987 1.1538 1.1538 1.2881 1.2881 1.4585 1.4585 9.8641 9.8641 13.6319 13.6319 13.9884 13.9884 18.8116 18.8116 22.8111 22.8111 24.4379 24.4379 25.9136 25.9136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 780 PWs) bands (ev): -0.7310 -0.7310 0.3631 0.3631 0.4511 0.4511 1.1361 1.1361 1.2373 1.2373 1.4467 1.4467 10.3129 10.3129 13.2102 13.2102 14.4412 14.4412 18.5138 18.5138 23.3770 23.3770 24.7017 24.7017 26.1307 26.1307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 774 PWs) bands (ev): -0.8384 -0.8384 0.3868 0.3868 0.5216 0.5216 1.2112 1.2112 1.2395 1.2395 1.4855 1.4855 10.6201 10.6201 12.8687 12.8687 13.9795 13.9795 18.8690 18.8690 23.5175 23.5175 23.8827 23.8827 26.5569 26.5569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 780 PWs) bands (ev): -0.9057 -0.9057 0.3813 0.3813 0.7100 0.7100 1.2356 1.2356 1.3976 1.3976 1.6207 1.6207 10.4408 10.4408 12.9401 12.9401 13.0935 13.0935 19.0707 19.0707 22.6616 22.6616 23.8038 23.8038 26.6187 26.6188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 772 PWs) bands (ev): -0.9250 -0.9250 0.3716 0.3716 0.8479 0.8479 1.2587 1.2587 1.4347 1.4347 2.1449 2.1449 9.8621 9.8621 12.1969 12.1969 13.1190 13.1190 18.9047 18.9047 22.4112 22.4112 23.2564 23.2564 26.4954 26.4954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 771 PWs) bands (ev): -0.8962 -0.8962 0.3721 0.3721 0.8792 0.8792 1.2546 1.2546 1.4505 1.4505 2.8482 2.8482 9.0805 9.0805 11.7547 11.7547 12.8662 12.8662 19.0430 19.0430 21.9808 21.9808 23.3595 23.3595 25.9545 25.9545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 770 PWs) bands (ev): -0.8243 -0.8243 0.3739 0.3739 0.8644 0.8644 1.2214 1.2214 1.4471 1.4471 3.3062 3.3062 8.5701 8.5701 11.3521 11.3521 12.8690 12.8690 19.5278 19.5278 21.5015 21.5015 23.7120 23.7120 25.3796 25.3796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 768 PWs) bands (ev): -0.7266 -0.7266 0.3708 0.3708 0.8319 0.8319 1.1945 1.1945 1.4017 1.4017 3.0954 3.0954 8.7765 8.7765 11.0559 11.0559 13.3418 13.3418 20.1690 20.1690 21.1465 21.1465 23.4244 23.4244 25.2412 25.2412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 776 PWs) bands (ev): -0.6350 -0.6350 0.3673 0.3673 0.7692 0.7692 1.1883 1.1883 1.3359 1.3359 2.4260 2.4260 9.2425 9.2425 11.4447 11.4447 13.8992 13.8992 20.4704 20.4704 21.0791 21.0791 23.0787 23.0787 25.4079 25.4079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 776 PWs) bands (ev): -0.5901 -0.5901 0.3691 0.3691 0.6486 0.6486 1.1819 1.1819 1.3032 1.3032 1.7830 1.7830 9.5253 9.5253 12.5697 12.5697 14.1285 14.1285 19.6215 19.6215 21.9723 21.9723 23.4900 23.4900 25.6489 25.6489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -0.2423 -0.2423 0.3398 0.3398 0.6101 0.6101 1.1333 1.1333 1.3705 1.3705 1.6372 1.6372 8.5554 8.5554 13.9425 13.9425 14.0568 14.0568 18.9779 18.9779 22.0412 22.0412 23.9471 23.9471 24.8652 24.8652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -0.2536 -0.2536 0.3232 0.3232 0.5348 0.5348 1.0808 1.0808 1.3064 1.3064 1.6060 1.6060 8.9577 8.9577 13.3390 13.3390 14.6446 14.6446 18.9764 18.9764 22.4526 22.4526 23.9918 23.9918 24.7938 24.7938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 776 PWs) bands (ev): -0.5901 -0.5901 0.3691 0.3691 0.6486 0.6486 1.1819 1.1819 1.3032 1.3032 1.7830 1.7830 9.5253 9.5253 12.5697 12.5697 14.1285 14.1285 19.6215 19.6215 21.9723 21.9723 23.4900 23.4900 25.6489 25.6489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 772 PWs) bands (ev): -0.9250 -0.9250 0.3716 0.3716 0.8479 0.8479 1.2587 1.2587 1.4347 1.4347 2.1449 2.1449 9.8621 9.8621 12.1969 12.1969 13.1190 13.1190 18.9047 18.9047 22.4112 22.4112 23.2564 23.2564 26.4954 26.4954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 777 PWs) bands (ev): -1.1366 -1.1366 0.3496 0.3496 1.0003 1.0003 1.2773 1.2773 1.5509 1.5509 2.7917 2.7917 9.6208 9.6208 12.0867 12.0867 12.3714 12.3714 17.6621 17.6621 22.8854 22.8854 23.4215 23.4215 26.9393 26.9393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -1.2078 -1.2078 0.3471 0.3471 1.0463 1.0463 1.2860 1.2860 1.5745 1.5745 3.5671 3.5671 9.1574 9.1574 11.6064 11.6064 11.9044 11.9044 17.4308 17.4308 22.9270 22.9270 23.5184 23.5184 26.7031 26.7031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 768 PWs) bands (ev): -1.1465 -1.1465 0.3687 0.3687 1.0112 1.0112 1.2537 1.2537 1.5419 1.5419 4.0602 4.0602 9.0232 9.0232 10.6048 10.6048 11.9158 11.9158 18.1629 18.1629 22.7209 22.7209 23.7261 23.7261 25.9281 25.9281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 765 PWs) bands (ev): -0.9740 -0.9740 0.3847 0.3847 0.9334 0.9334 1.2082 1.2082 1.4729 1.4729 3.8462 3.8462 9.4566 9.4566 9.7693 9.7693 12.5141 12.5141 19.1615 19.1615 22.2840 22.2840 23.5364 23.5364 25.4532 25.4532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 768 PWs) bands (ev): -0.7266 -0.7266 0.3708 0.3708 0.8319 0.8319 1.1945 1.1945 1.4017 1.4017 3.0954 3.0954 8.7765 8.7765 11.0559 11.0559 13.3418 13.3418 20.1690 20.1690 21.1465 21.1465 23.4244 23.4244 25.2412 25.2412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -0.4583 -0.4583 0.3481 0.3481 0.7262 0.7262 1.1830 1.1830 1.3781 1.3781 2.2326 2.2326 8.4725 8.4725 12.6069 12.6069 13.9980 13.9980 19.8221 19.8221 21.1574 21.1574 23.6997 23.6997 24.9308 24.9308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 781 PWs) bands (ev): -0.0777 -0.0777 0.3119 0.3119 0.6783 0.6783 1.1602 1.1602 1.4064 1.4064 1.8449 1.8449 7.8042 7.8042 13.8824 13.8824 14.3226 14.3226 18.7888 18.7888 21.8894 21.8894 23.8697 23.8697 24.2662 24.2662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 774 PWs) bands (ev): -0.0575 -0.0575 0.3033 0.3033 0.6540 0.6540 1.1239 1.1239 1.3757 1.3757 1.8062 1.8062 7.9761 7.9761 13.6017 13.6017 14.5994 14.5994 18.8211 18.8211 22.0886 22.0886 23.8037 23.8037 24.2096 24.2096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -0.4583 -0.4583 0.3481 0.3481 0.7262 0.7262 1.1830 1.1830 1.3781 1.3781 2.2326 2.2326 8.4725 8.4725 12.6069 12.6069 13.9980 13.9980 19.8221 19.8221 21.1574 21.1574 23.6997 23.6997 24.9308 24.9308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 771 PWs) bands (ev): -0.8962 -0.8962 0.3721 0.3721 0.8792 0.8792 1.2546 1.2546 1.4505 1.4505 2.8482 2.8482 9.0805 9.0805 11.7547 11.7547 12.8662 12.8662 19.0430 19.0430 21.9808 21.9808 23.3595 23.3595 25.9545 25.9545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -1.2078 -1.2078 0.3471 0.3471 1.0463 1.0463 1.2860 1.2860 1.5745 1.5745 3.5671 3.5671 9.1574 9.1574 11.6064 11.6064 11.9044 11.9044 17.4308 17.4308 22.9270 22.9270 23.5184 23.5184 26.7031 26.7031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 770 PWs) bands (ev): -1.3553 -1.3553 0.3236 0.3236 1.1471 1.1471 1.2946 1.2946 1.6457 1.6457 4.2443 4.2443 8.6922 8.6922 11.2761 11.2761 11.9655 11.9655 16.4406 16.4406 22.8038 22.8038 24.1102 24.1102 27.3817 27.3818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 766 PWs) bands (ev): -1.3320 -1.3320 0.3356 0.3356 1.1275 1.1275 1.2838 1.2838 1.6280 1.6280 4.4803 4.4803 8.6302 8.6302 11.2713 11.2713 11.4020 11.4020 16.8914 16.8914 22.8215 22.8215 24.1402 24.1402 26.6956 26.6956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 768 PWs) bands (ev): -1.1465 -1.1465 0.3687 0.3687 1.0112 1.0112 1.2537 1.2537 1.5419 1.5419 4.0602 4.0602 9.0232 9.0232 10.6048 10.6048 11.9158 11.9158 18.1629 18.1629 22.7209 22.7209 23.7261 23.7261 25.9281 25.9281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 770 PWs) bands (ev): -0.8243 -0.8243 0.3739 0.3739 0.8644 0.8644 1.2214 1.2214 1.4471 1.4471 3.3062 3.3062 8.5701 8.5701 11.3521 11.3521 12.8690 12.8690 19.5278 19.5278 21.5015 21.5015 23.7120 23.7120 25.3796 25.3796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 772 PWs) bands (ev): -0.4224 -0.4224 0.3375 0.3375 0.7414 0.7414 1.1945 1.1945 1.4078 1.4078 2.4872 2.4872 8.0101 8.0101 12.6922 12.6922 13.8650 13.8650 19.7714 19.7714 20.9668 20.9668 23.9174 23.9174 24.6564 24.6564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -0.7647 -0.7647 0.3705 0.3705 0.7962 0.7962 1.2307 1.2307 1.4368 1.4368 2.1226 2.1226 9.2083 9.2083 12.9138 12.9138 13.1115 13.1115 19.2115 19.2115 21.6998 21.6998 23.6863 23.6863 25.9647 25.9647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 776 PWs) bands (ev): -0.5901 -0.5901 0.3691 0.3691 0.6486 0.6486 1.1819 1.1819 1.3032 1.3032 1.7830 1.7830 9.5253 9.5253 12.5697 12.5697 14.1285 14.1285 19.6215 19.6215 21.9723 21.9723 23.4900 23.4900 25.6489 25.6489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 788 PWs) bands (ev): -0.4847 -0.4847 0.3446 0.3446 0.5632 0.5632 1.0981 1.0981 1.2620 1.2620 1.7364 1.7364 9.7322 9.7322 12.2483 12.2483 14.6438 14.6438 19.6119 19.6119 22.5028 22.5028 23.2426 23.2426 25.3512 25.3512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 771 PWs) bands (ev): -0.8962 -0.8962 0.3721 0.3721 0.8792 0.8792 1.2546 1.2546 1.4505 1.4505 2.8482 2.8482 9.0805 9.0805 11.7547 11.7547 12.8662 12.8662 19.0430 19.0430 21.9808 21.9808 23.3595 23.3595 25.9545 25.9545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 770 PWs) bands (ev): -0.9694 -0.9694 0.3878 0.3878 0.8959 0.8959 1.2547 1.2547 1.4557 1.4557 3.6015 3.6015 9.1767 9.1767 10.7775 10.7775 12.1046 12.1046 19.4875 19.4875 22.3448 22.3448 23.1033 23.1033 25.3678 25.3678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 768 PWs) bands (ev): -0.9922 -0.9922 0.3976 0.3976 0.8964 0.8964 1.2386 1.2386 1.4695 1.4695 3.9461 3.9461 9.2791 9.2791 10.3925 10.3925 11.6658 11.6658 19.7678 19.7678 22.3257 22.3257 23.4617 23.4617 24.7779 24.7779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 779 PWs) bands (ev): -0.6332 -0.6332 0.3580 0.3580 0.8021 0.8021 1.2097 1.2097 1.4469 1.4469 2.6303 2.6303 8.3079 8.3079 12.4599 12.4599 13.4976 13.4976 19.3520 19.3520 21.2119 21.2119 23.9129 23.9129 25.3034 25.3034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -0.4583 -0.4583 0.3481 0.3481 0.7262 0.7262 1.1830 1.1830 1.3781 1.3781 2.2326 2.2326 8.4725 8.4725 12.6069 12.6069 13.9980 13.9980 19.8221 19.8221 21.1574 21.1574 23.6997 23.6997 24.9308 24.9308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 777 PWs) bands (ev): -0.4276 -0.4276 0.3381 0.3381 0.7103 0.7103 1.1079 1.1079 1.3291 1.3291 2.2186 2.2186 8.9159 8.9159 11.8279 11.8279 14.4781 14.4781 20.0586 20.0586 21.4300 21.4300 23.2898 23.2898 24.8757 24.8757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 776 PWs) bands (ev): -0.6350 -0.6350 0.3673 0.3673 0.7692 0.7692 1.1883 1.1883 1.3359 1.3359 2.4260 2.4260 9.2425 9.2425 11.4447 11.4447 13.8992 13.8992 20.4704 20.4704 21.0791 21.0791 23.0787 23.0787 25.4079 25.4079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 771 PWs) bands (ev): -0.8962 -0.8962 0.3721 0.3721 0.8792 0.8792 1.2546 1.2546 1.4505 1.4505 2.8482 2.8482 9.0805 9.0805 11.7547 11.7547 12.8662 12.8662 19.0430 19.0430 21.9808 21.9808 23.3595 23.3595 25.9545 25.9545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 769 PWs) bands (ev): -1.0775 -1.0775 0.3594 0.3594 0.9928 0.9928 1.2494 1.2494 1.5377 1.5377 3.4713 3.4713 8.8928 8.8928 11.2653 11.2653 12.6128 12.6128 17.9474 17.9474 22.3729 22.3729 23.7635 23.7635 26.5556 26.5556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 768 PWs) bands (ev): -1.1465 -1.1465 0.3687 0.3687 1.0112 1.0112 1.2537 1.2537 1.5419 1.5419 4.0602 4.0602 9.0232 9.0232 10.6048 10.6048 11.9158 11.9158 18.1629 18.1629 22.7209 22.7209 23.7261 23.7261 25.9281 25.9281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 760 PWs) bands (ev): -1.1098 -1.1098 0.3944 0.3944 0.9506 0.9506 1.2494 1.2494 1.5147 1.5147 4.2632 4.2632 9.4712 9.4712 10.5249 10.5249 10.8333 10.8333 19.1203 19.1203 23.1043 23.1043 23.6415 23.6415 24.5268 24.5268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 768 PWs) bands (ev): -0.9922 -0.9922 0.3976 0.3976 0.8964 0.8964 1.2386 1.2386 1.4695 1.4695 3.9461 3.9461 9.2791 9.2791 10.3925 10.3925 11.6658 11.6658 19.7678 19.7678 22.3257 22.3257 23.4617 23.4617 24.7779 24.7779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 770 PWs) bands (ev): -0.8243 -0.8243 0.3739 0.3739 0.8644 0.8644 1.2214 1.2214 1.4471 1.4471 3.3062 3.3062 8.5701 8.5701 11.3521 11.3521 12.8690 12.8690 19.5278 19.5278 21.5015 21.5015 23.7120 23.7120 25.3796 25.3796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 775 PWs) bands (ev): -0.5094 -0.5094 0.3446 0.3446 0.7769 0.7769 1.1684 1.1684 1.4037 1.4037 2.6712 2.6712 8.2222 8.2222 11.9925 11.9925 14.0236 14.0236 19.6632 19.6632 21.1650 21.1650 23.7621 23.7621 24.8865 24.8865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 772 PWs) bands (ev): -0.4224 -0.4224 0.3375 0.3375 0.7414 0.7414 1.1945 1.1945 1.4078 1.4078 2.4872 2.4872 8.0101 8.0101 12.6922 12.6922 13.8650 13.8650 19.7714 19.7714 20.9668 20.9668 23.9174 23.9174 24.6564 24.6564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 768 PWs) bands (ev): -0.7266 -0.7266 0.3708 0.3708 0.8319 0.8319 1.1945 1.1945 1.4017 1.4017 3.0954 3.0954 8.7765 8.7765 11.0559 11.0559 13.3418 13.3418 20.1690 20.1690 21.1465 21.1465 23.4244 23.4244 25.2412 25.2412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 770 PWs) bands (ev): -0.9694 -0.9694 0.3878 0.3878 0.8959 0.8959 1.2547 1.2547 1.4557 1.4557 3.6015 3.6015 9.1767 9.1767 10.7775 10.7775 12.1046 12.1046 19.4875 19.4875 22.3448 22.3448 23.1033 23.1033 25.3678 25.3678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 768 PWs) bands (ev): -1.1465 -1.1465 0.3687 0.3687 1.0112 1.0112 1.2537 1.2537 1.5419 1.5419 4.0602 4.0602 9.0232 9.0232 10.6048 10.6048 11.9158 11.9158 18.1629 18.1629 22.7209 22.7209 23.7261 23.7261 25.9281 25.9281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 764 PWs) bands (ev): -1.2102 -1.2102 0.3537 0.3537 1.0878 1.0878 1.2312 1.2312 1.5753 1.5753 4.2607 4.2607 8.9451 8.9451 10.1609 10.1609 12.4147 12.4147 17.4478 17.4478 22.6541 22.6541 23.9694 23.9694 26.9191 26.9191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 769 PWs) bands (ev): -0.9169 -0.9169 0.3714 0.3714 0.9461 0.9461 1.1828 1.1828 1.4759 1.4759 3.5962 3.5962 8.8361 8.8361 10.4329 10.4329 13.1795 13.1795 18.6989 18.6989 22.0567 22.0567 23.6944 23.6944 25.9913 25.9913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 770 PWs) bands (ev): -0.8243 -0.8243 0.3739 0.3739 0.8644 0.8644 1.2214 1.2214 1.4471 1.4471 3.3062 3.3062 8.5701 8.5701 11.3521 11.3521 12.8690 12.8690 19.5278 19.5278 21.5015 21.5015 23.7120 23.7120 25.3796 25.3796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 768 PWs) bands (ev): -0.7266 -0.7266 0.3708 0.3708 0.8319 0.8319 1.1945 1.1945 1.4017 1.4017 3.0954 3.0954 8.7765 8.7765 11.0559 11.0559 13.3418 13.3418 20.1690 20.1690 21.1465 21.1465 23.4244 23.4244 25.2412 25.2412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 776 PWs) bands (ev): -0.6825 -0.6825 0.3632 0.3632 0.8568 0.8568 1.1276 1.1276 1.3930 1.3930 3.0234 3.0234 9.0658 9.0658 10.5160 10.5160 13.8918 13.8918 19.6613 19.6613 21.6359 21.6359 23.2653 23.2653 25.3786 25.3786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 765 PWs) bands (ev): -0.9740 -0.9740 0.3847 0.3847 0.9334 0.9334 1.2082 1.2082 1.4729 1.4729 3.8462 3.8462 9.4566 9.4566 9.7693 9.7693 12.5141 12.5141 19.1615 19.1615 22.2840 22.2840 23.5364 23.5364 25.4532 25.4532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 768 PWs) bands (ev): -0.9922 -0.9922 0.3976 0.3976 0.8964 0.8964 1.2386 1.2386 1.4695 1.4695 3.9461 3.9461 9.2791 9.2791 10.3925 10.3925 11.6658 11.6658 19.7678 19.7678 22.3257 22.3257 23.4617 23.4617 24.7779 24.7779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 14.9976 ev ! total energy = -160.56359098 Ry Harris-Foulkes estimate = -160.56359098 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -13.09143289 Ry hartree contribution = 25.12425185 Ry xc contribution = -52.19708246 Ry ewald contribution = -120.39932747 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file InN.save init_run : 0.89s CPU 0.99s WALL ( 1 calls) electrons : 19.30s CPU 20.16s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.67s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 16.39s CPU 17.15s WALL ( 8 calls) sum_band : 2.77s CPU 2.83s 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 : 0.01s CPU 0.01s WALL ( 9 calls) newd : 0.13s CPU 0.14s WALL ( 9 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.03s WALL ( 1972 calls) cegterg : 15.94s CPU 16.53s WALL ( 928 calls) Called by sum_band: sum_band:bec : 0.97s CPU 0.99s WALL ( 928 calls) addusdens : 0.06s CPU 0.05s WALL ( 8 calls) Called by *egterg: h_psi : 8.81s CPU 9.16s WALL ( 3177 calls) s_psi : 0.37s CPU 0.32s WALL ( 3177 calls) g_psi : 0.01s CPU 0.01s WALL ( 2133 calls) cdiaghg : 6.12s CPU 6.40s WALL ( 3061 calls) cegterg:over : 0.34s CPU 0.41s WALL ( 2133 calls) cegterg:upda : 0.29s CPU 0.27s WALL ( 2133 calls) cegterg:last : 0.16s CPU 0.15s WALL ( 928 calls) cdiaghg:chol : 0.27s CPU 0.35s WALL ( 3061 calls) cdiaghg:inve : 0.08s CPU 0.07s WALL ( 3061 calls) cdiaghg:para : 0.44s CPU 0.46s WALL ( 6122 calls) Called by h_psi: h_psi:vloc : 7.95s CPU 8.38s WALL ( 3177 calls) h_psi:vnl : 0.86s CPU 0.77s WALL ( 3177 calls) add_vuspsi : 0.46s CPU 0.42s WALL ( 3177 calls) General routines calbec : 0.50s CPU 0.45s WALL ( 4105 calls) fft : 0.02s CPU 0.02s WALL ( 263 calls) ffts : 0.01s CPU 0.00s WALL ( 68 calls) fftw : 9.10s CPU 9.49s WALL ( 300948 calls) interpolate : 0.01s CPU 0.01s WALL ( 68 calls) Parallel routines fft_scatter : 5.28s CPU 5.62s WALL ( 301279 calls) PWSCF : 22.97s CPU 25.93s WALL This run was terminated on: 19:35:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=