Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 3:26 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 Zn.rel-pbe-dn-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 20 11 3 358 153 27 Max 21 12 4 362 168 32 Sum 733 421 139 12939 5769 1067 bravais-lattice index = 14 lattice parameter (alat) = 5.7075 a.u. unit-cell volume = 131.4670 (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 = 47.0000 Ry charge density cutoff = 324.0000 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)= 5.707474 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 O 6.00 15.99940 O( 1.00) Zn 12.00 65.40900 Zn( 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: 12939 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 5769 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 48, 26) NL pseudopotentials 0.02 Mb ( 24, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 361) G-vector shells 0.00 Mb ( 137) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 48, 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= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 17.99658, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 17.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 4.9 secs total energy = -180.61996922 Ry Harris-Foulkes estimate = -180.84566835 Ry estimated scf accuracy < 0.31244610 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-03, avg # of iterations = 3.0 total cpu time spent up to now is 7.6 secs total energy = -180.69543234 Ry Harris-Foulkes estimate = -180.87832966 Ry estimated scf accuracy < 0.39141454 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-03, avg # of iterations = 2.7 total cpu time spent up to now is 10.0 secs total energy = -180.76432229 Ry Harris-Foulkes estimate = -180.76735498 Ry estimated scf accuracy < 0.00635022 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-05, avg # of iterations = 3.0 total cpu time spent up to now is 13.3 secs total energy = -180.77318718 Ry Harris-Foulkes estimate = -180.77359901 Ry estimated scf accuracy < 0.00120275 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-06, avg # of iterations = 1.6 total cpu time spent up to now is 15.3 secs total energy = -180.77329503 Ry Harris-Foulkes estimate = -180.77331727 Ry estimated scf accuracy < 0.00006173 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-07, avg # of iterations = 2.8 total cpu time spent up to now is 18.1 secs total energy = -180.77330941 Ry Harris-Foulkes estimate = -180.77331040 Ry estimated scf accuracy < 0.00000212 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 2.6 total cpu time spent up to now is 20.5 secs total energy = -180.77330995 Ry Harris-Foulkes estimate = -180.77330996 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-10, avg # of iterations = 3.1 total cpu time spent up to now is 23.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 725 PWs) bands (ev): -8.4276 -8.4276 5.2081 5.2081 5.2081 5.2081 5.4936 5.4936 5.6511 5.6511 5.6511 5.6511 8.7906 8.7906 8.8400 8.8400 8.8400 8.8400 11.1384 11.1384 28.1782 28.1782 28.1783 28.1783 28.2259 28.2261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 712 PWs) bands (ev): -8.3162 -8.3162 5.1589 5.1589 5.1635 5.1635 5.4709 5.4709 5.5215 5.5215 5.5952 5.5952 7.9901 7.9901 8.9778 8.9778 9.0004 9.0004 12.0747 12.0747 25.3588 25.3588 27.4238 27.4238 27.5376 27.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -8.0082 -8.0082 4.8160 4.8160 4.9353 4.9353 5.1420 5.1420 5.5324 5.5324 5.5914 5.5914 6.9799 6.9799 9.3720 9.3720 9.3766 9.3766 13.5467 13.5467 22.7230 22.7230 25.8245 25.8245 26.0034 26.0034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -7.5879 -7.5879 3.9571 3.9571 4.6312 4.6312 4.7743 4.7743 5.6331 5.6331 5.6800 5.6800 6.6234 6.6234 9.7887 9.7887 9.7984 9.7984 14.7900 14.7900 20.7596 20.7596 24.3450 24.3450 24.5341 24.5341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 721 PWs) bands (ev): -7.2059 -7.2059 3.1224 3.1224 4.4027 4.4027 4.5254 4.5254 5.7283 5.7283 5.7693 5.7693 6.6088 6.6088 10.0983 10.0983 10.1161 10.1161 15.4952 15.4952 19.6628 19.6628 23.3455 23.3455 23.5367 23.5367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -7.0473 -7.0473 2.7923 2.7923 4.3200 4.3200 4.4374 4.4374 5.7667 5.7667 5.8055 5.8055 6.6321 6.6321 10.2134 10.2134 10.2337 10.2337 15.6706 15.6706 19.3629 19.3629 22.9931 22.9931 23.1847 23.1847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 712 PWs) bands (ev): -8.3162 -8.3162 5.1589 5.1589 5.1635 5.1635 5.4709 5.4709 5.5215 5.5215 5.5952 5.5952 7.9901 7.9901 8.9778 8.9778 9.0004 9.0004 12.0747 12.0747 25.3588 25.3588 27.4238 27.4238 27.5376 27.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 713 PWs) bands (ev): -8.2808 -8.2808 5.0892 5.0892 5.1881 5.1881 5.4082 5.4082 5.4778 5.4778 5.6627 5.6627 8.2346 8.2346 8.7452 8.7452 8.7823 8.7823 12.3976 12.3976 25.7488 25.7488 26.7570 26.7570 26.9538 26.9538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -8.0433 -8.0433 4.7467 4.7467 5.0847 5.0847 5.2634 5.2634 5.4743 5.4743 5.6535 5.6535 7.3918 7.3918 8.8636 8.8636 9.1434 9.1434 13.6084 13.6084 23.5263 23.5263 24.9886 24.9886 26.0294 26.0294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 713 PWs) bands (ev): -7.6665 -7.6665 4.1645 4.1645 4.7704 4.7704 4.9719 4.9719 5.5428 5.5428 5.7096 5.7096 6.7744 6.7744 9.2013 9.2013 9.5778 9.5778 14.8712 14.8712 21.2928 21.2928 23.6403 23.6403 24.9420 24.9420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 712 PWs) bands (ev): -7.2746 -7.2746 3.4422 3.4422 4.4800 4.4800 4.6710 4.6710 5.6543 5.6543 5.7807 5.7807 6.6197 6.6197 9.6176 9.6176 9.7974 9.7974 15.8138 15.8138 19.7731 19.7731 22.7921 22.7921 23.9618 23.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 721 PWs) bands (ev): -7.0387 -7.0387 2.9866 2.9866 4.3599 4.3599 4.4945 4.4945 5.7433 5.7433 5.8047 5.8047 6.6198 6.6198 9.7578 9.7578 9.9827 9.9827 16.2440 16.2440 19.1097 19.1097 22.4385 22.4385 23.3878 23.3878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 721 PWs) bands (ev): -7.0884 -7.0884 3.0744 3.0744 4.3850 4.3850 4.5169 4.5169 5.7332 5.7332 5.7964 5.7964 6.6263 6.6263 9.5148 9.5148 10.1792 10.1792 16.1782 16.1782 19.2576 19.2576 22.5058 22.5058 23.4038 23.4038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 724 PWs) bands (ev): -7.3945 -7.3945 3.6630 3.6630 4.5294 4.5294 4.7334 4.7334 5.6338 5.6338 5.7618 5.7618 6.6676 6.6676 9.1585 9.1585 10.1357 10.1357 15.5646 15.5646 20.2339 20.2339 22.9620 22.9620 24.0860 24.0860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 720 PWs) bands (ev): -7.7991 -7.7991 4.4411 4.4411 4.7912 4.7912 5.0151 5.0151 5.5249 5.5249 5.6986 5.6986 6.9309 6.9309 8.8081 8.8081 9.8545 9.8545 14.4353 14.4353 22.0152 22.0152 23.7772 23.7772 25.3996 25.3996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 711 PWs) bands (ev): -8.1408 -8.1408 4.9763 4.9763 5.0874 5.0874 5.2596 5.2596 5.4720 5.4720 5.6350 5.6350 7.5140 7.5140 8.6971 8.6971 9.4206 9.4206 13.0849 13.0849 24.1149 24.1149 25.1348 25.1348 27.1265 27.1265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -8.0082 -8.0082 4.8160 4.8160 4.9353 4.9353 5.1420 5.1420 5.5324 5.5324 5.5914 5.5914 6.9799 6.9799 9.3720 9.3720 9.3766 9.3766 13.5467 13.5467 22.7230 22.7230 25.8245 25.8245 26.0034 26.0034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -8.0433 -8.0433 4.7467 4.7467 5.0847 5.0847 5.2634 5.2634 5.4743 5.4743 5.6535 5.6535 7.3918 7.3918 8.8636 8.8636 9.1434 9.1434 13.6084 13.6084 23.5263 23.5263 24.9886 24.9886 26.0294 26.0294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 709 PWs) bands (ev): -7.8952 -7.8952 4.4395 4.4395 5.1246 5.1246 5.3337 5.3337 5.4749 5.4749 5.7014 5.7014 7.7402 7.7402 8.5211 8.5211 8.5668 8.5668 14.3731 14.3731 23.2150 23.2150 23.8240 23.8240 25.7774 25.7774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 714 PWs) bands (ev): -7.6053 -7.6053 4.1027 4.1027 4.9883 4.9883 5.2521 5.2521 5.4915 5.4915 5.7508 5.7508 7.1475 7.1475 8.5638 8.5638 8.7943 8.7943 15.2873 15.2873 21.4781 21.4781 22.6611 22.6611 25.3646 25.3646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -7.2669 -7.2669 3.7862 3.7862 4.6819 4.6819 4.9766 4.9766 5.5656 5.5656 5.8161 5.8161 6.7037 6.7037 8.8817 8.8817 8.9632 8.9632 16.1512 16.1512 19.9428 19.9428 21.9255 21.9255 24.6956 24.6956 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 = 0.0000 0.2309-0.6940 ( 714 PWs) bands (ev): -7.0135 -7.0135 3.4982 3.4982 4.4552 4.4552 4.7081 4.7081 5.6746 5.6746 5.8283 5.8283 6.5900 6.5900 8.7977 8.7977 9.3547 9.3547 16.9518 16.9518 18.8670 18.8670 21.6135 21.6135 24.1009 24.1009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 711 PWs) bands (ev): -6.9673 -6.9673 3.3814 3.3814 4.4531 4.4531 4.5761 4.5761 5.7405 5.7405 5.8059 5.8059 6.6431 6.6431 8.4563 8.4563 9.8131 9.8131 17.5447 17.5447 18.3973 18.3973 21.4132 21.4132 23.8137 23.8137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 714 PWs) bands (ev): -7.1531 -7.1531 3.5536 3.5536 4.4914 4.4914 4.6968 4.6968 5.6630 5.6630 5.8372 5.8372 6.8208 6.8208 8.1454 8.1454 10.1087 10.1087 16.8848 16.8848 19.4654 19.4654 21.3328 21.3328 23.9724 23.9724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 728 PWs) bands (ev): -7.4767 -7.4767 3.9536 3.9536 4.6035 4.6035 4.8783 4.8783 5.5711 5.5711 5.8063 5.8063 6.9912 6.9912 8.1895 8.1895 10.1291 10.1291 15.7072 15.7072 21.2601 21.2601 21.6173 21.6173 24.5826 24.5826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 720 PWs) bands (ev): -7.7991 -7.7991 4.4411 4.4411 4.7912 4.7912 5.0151 5.0151 5.5249 5.5249 5.6986 5.6986 6.9309 6.9309 8.8081 8.8081 9.8545 9.8545 14.4353 14.4353 22.0152 22.0152 23.7772 23.7772 25.3996 25.3996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -7.5879 -7.5879 3.9571 3.9571 4.6312 4.6312 4.7743 4.7743 5.6331 5.6331 5.6800 5.6800 6.6234 6.6234 9.7887 9.7887 9.7984 9.7984 14.7900 14.7900 20.7596 20.7596 24.3450 24.3450 24.5341 24.5341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 713 PWs) bands (ev): -7.6665 -7.6665 4.1646 4.1646 4.7704 4.7704 4.9719 4.9719 5.5428 5.5428 5.7096 5.7096 6.7744 6.7744 9.2013 9.2013 9.5778 9.5778 14.8712 14.8712 21.2928 21.2928 23.6403 23.6403 24.9420 24.9420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 714 PWs) bands (ev): -7.6053 -7.6053 4.1027 4.1027 4.9883 4.9883 5.2521 5.2521 5.4915 5.4915 5.7508 5.7508 7.1475 7.1475 8.5638 8.5638 8.7943 8.7943 15.2873 15.2873 21.4781 21.4781 22.6611 22.6611 25.3646 25.3646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 717 PWs) bands (ev): -7.4243 -7.4243 4.0039 4.0039 5.0220 5.0220 5.4498 5.4498 5.5701 5.5701 5.7667 5.7667 7.3602 7.3602 8.1086 8.1086 8.1597 8.1597 15.4873 15.4873 20.8145 20.8145 22.5086 22.5086 25.4341 25.4342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 716 PWs) bands (ev): -7.1848 -7.1848 3.9948 3.9948 4.9017 4.9017 5.3742 5.3742 5.6072 5.6072 5.8480 5.8480 6.8566 6.8566 8.0954 8.0954 8.1438 8.1438 15.6220 15.6220 20.3784 20.3784 21.7663 21.7663 25.3126 25.3126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 714 PWs) bands (ev): -6.9767 -6.9767 4.0703 4.0703 4.6499 4.6499 5.0772 5.0772 5.6631 5.6631 5.8739 5.8739 6.5287 6.5287 7.8793 7.8793 8.5452 8.5452 16.0970 16.0970 19.9293 19.9293 21.2460 21.2460 24.9005 24.9005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -6.8871 -6.8871 3.9707 3.9707 4.5176 4.5176 4.7848 4.7848 5.7395 5.7395 5.8375 5.8375 6.6355 6.6355 7.4740 7.4740 9.1507 9.1507 16.9822 16.9822 19.2834 19.2834 20.9091 20.9091 24.4529 24.4529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -6.9561 -6.9561 3.6860 3.6860 4.5449 4.5449 4.6444 4.6444 5.7235 5.7235 5.8493 5.8493 7.0226 7.0226 7.2795 7.2795 9.7341 9.7341 18.0807 18.0807 18.3822 18.3822 20.7717 20.7717 24.1143 24.1143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 714 PWs) bands (ev): -7.1531 -7.1531 3.5536 3.5536 4.4914 4.4914 4.6968 4.6968 5.6630 5.6630 5.8372 5.8372 6.8208 6.8208 8.1454 8.1454 10.1087 10.1087 16.8848 16.8848 19.4654 19.4654 21.3328 21.3328 23.9724 23.9724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 724 PWs) bands (ev): -7.3945 -7.3945 3.6630 3.6630 4.5294 4.5294 4.7334 4.7334 5.6338 5.6338 5.7618 5.7618 6.6676 6.6676 9.1585 9.1585 10.1357 10.1357 15.5646 15.5646 20.2339 20.2339 22.9620 22.9620 24.0860 24.0860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 721 PWs) bands (ev): -7.2059 -7.2059 3.1224 3.1224 4.4027 4.4027 4.5254 4.5254 5.7283 5.7283 5.7693 5.7693 6.6088 6.6088 10.0983 10.0983 10.1161 10.1161 15.4952 15.4952 19.6628 19.6628 23.3455 23.3455 23.5367 23.5367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 712 PWs) bands (ev): -7.2746 -7.2746 3.4422 3.4422 4.4800 4.4800 4.6710 4.6710 5.6543 5.6543 5.7807 5.7807 6.6197 6.6197 9.6176 9.6176 9.7974 9.7974 15.8138 15.8138 19.7731 19.7731 22.7921 22.7921 23.9618 23.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -7.2669 -7.2669 3.7862 3.7862 4.6819 4.6819 4.9766 4.9766 5.5656 5.5656 5.8161 5.8161 6.7037 6.7037 8.8817 8.8817 8.9632 8.9632 16.1512 16.1512 19.9428 19.9428 21.9255 21.9255 24.6956 24.6956 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 = 0.0000 0.4619 0.2041 ( 716 PWs) bands (ev): -7.1848 -7.1848 3.9948 3.9948 4.9017 4.9017 5.3742 5.3742 5.6072 5.6072 5.8480 5.8480 6.8566 6.8566 8.0954 8.0954 8.1438 8.1438 15.6220 15.6220 20.3784 20.3784 21.7663 21.7663 25.3126 25.3126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 717 PWs) bands (ev): -7.0603 -7.0603 4.1997 4.1997 4.9270 4.9270 5.6635 5.6635 5.7193 5.7193 5.8906 5.8906 6.7573 6.7573 7.6193 7.6193 7.6687 7.6687 14.9527 14.9527 20.6548 20.6548 21.7486 21.7486 25.5057 25.5057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 714 PWs) bands (ev): -6.9426 -6.9426 4.4344 4.4344 4.8454 4.8454 5.5247 5.5247 5.7590 5.7590 5.9724 5.9724 6.3575 6.3575 7.4117 7.4117 7.7727 7.7727 14.9808 14.9808 20.7764 20.7764 21.3322 21.3322 25.4666 25.4666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 714 PWs) bands (ev): -6.8771 -6.8771 4.5367 4.5367 4.5713 4.5713 5.1415 5.1415 5.7614 5.7614 5.9254 5.9254 6.3631 6.3631 7.1663 7.1663 8.3936 8.3936 15.7801 15.7801 20.5508 20.5508 20.8111 20.8111 25.0600 25.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -6.8871 -6.8871 3.9707 3.9707 4.5176 4.5176 4.7848 4.7848 5.7395 5.7395 5.8375 5.8375 6.6355 6.6355 7.4740 7.4740 9.1507 9.1507 16.9822 16.9822 19.2834 19.2834 20.9091 20.9091 24.4529 24.4529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 711 PWs) bands (ev): -6.9673 -6.9673 3.3814 3.3814 4.4531 4.4531 4.5761 4.5761 5.7405 5.7405 5.8059 5.8059 6.6431 6.6431 8.4563 8.4563 9.8131 9.8131 17.5447 17.5447 18.3973 18.3973 21.4132 21.4132 23.8137 23.8137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 721 PWs) bands (ev): -7.0884 -7.0884 3.0744 3.0744 4.3850 4.3850 4.5169 4.5169 5.7332 5.7332 5.7964 5.7964 6.6263 6.6263 9.5148 9.5148 10.1792 10.1792 16.1782 16.1782 19.2576 19.2576 22.5058 22.5058 23.4038 23.4038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -7.0473 -7.0473 2.7923 2.7923 4.3200 4.3200 4.4374 4.4374 5.7667 5.7667 5.8055 5.8055 6.6321 6.6321 10.2134 10.2134 10.2337 10.2337 15.6706 15.6706 19.3629 19.3629 22.9931 22.9931 23.1847 23.1847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 721 PWs) bands (ev): -7.0387 -7.0387 2.9866 2.9866 4.3599 4.3599 4.4945 4.4945 5.7433 5.7433 5.8047 5.8047 6.6198 6.6198 9.7578 9.7578 9.9827 9.9827 16.2440 16.2440 19.1097 19.1097 22.4385 22.4385 23.3878 23.3878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 714 PWs) bands (ev): -7.0135 -7.0135 3.4982 3.4982 4.4552 4.4552 4.7081 4.7081 5.6746 5.6746 5.8283 5.8283 6.5900 6.5900 8.7977 8.7977 9.3547 9.3547 16.9518 16.9518 18.8670 18.8670 21.6135 21.6135 24.1009 24.1009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 714 PWs) bands (ev): -6.9767 -6.9767 4.0703 4.0703 4.6499 4.6499 5.0772 5.0772 5.6631 5.6631 5.8739 5.8739 6.5287 6.5287 7.8793 7.8793 8.5452 8.5452 16.0970 16.0970 19.9293 19.9293 21.2460 21.2460 24.9005 24.9005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 714 PWs) bands (ev): -6.9426 -6.9426 4.4344 4.4344 4.8454 4.8454 5.5247 5.5247 5.7590 5.7590 5.9724 5.9724 6.3575 6.3575 7.4117 7.4117 7.7727 7.7727 14.9808 14.9808 20.7764 20.7764 21.3322 21.3322 25.4666 25.4666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 724 PWs) bands (ev): -6.9286 -6.9286 4.5914 4.5914 4.8891 4.8891 5.7591 5.7591 5.7631 5.7631 6.0204 6.0204 6.2853 6.2853 7.3626 7.3626 7.4068 7.4068 14.4929 14.4929 20.9238 20.9238 21.5007 21.5007 25.5933 25.5933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -8.0433 -8.0433 4.7467 4.7467 5.0847 5.0847 5.2634 5.2634 5.4743 5.4743 5.6535 5.6535 7.3918 7.3918 8.8636 8.8636 9.1434 9.1434 13.6084 13.6084 23.5263 23.5263 24.9886 24.9886 26.0294 26.0294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 711 PWs) bands (ev): -8.1408 -8.1408 4.9763 4.9763 5.0874 5.0874 5.2596 5.2596 5.4720 5.4720 5.6350 5.6350 7.5140 7.5140 8.6971 8.6971 9.4206 9.4206 13.0849 13.0849 24.1149 24.1149 25.1348 25.1348 27.1265 27.1265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 713 PWs) bands (ev): -7.7763 -7.7763 4.3403 4.3403 4.9661 4.9661 5.0978 5.0978 5.4960 5.4960 5.7270 5.7270 7.1757 7.1757 8.4612 8.4612 9.4903 9.4903 14.6993 14.6993 22.6283 22.6283 22.7280 22.7280 25.5226 25.5226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -7.4193 -7.4193 3.8712 3.8712 4.6735 4.6735 4.8916 4.8916 5.5763 5.5763 5.7976 5.7976 6.8440 6.8440 8.4809 8.4809 9.7733 9.7733 15.8443 15.8443 20.5958 20.5958 22.0617 22.0617 24.5667 24.5667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 716 PWs) bands (ev): -7.1033 -7.1033 3.4358 3.4358 4.4664 4.4664 4.6675 4.6675 5.6764 5.6764 5.8203 5.8203 6.6555 6.6555 8.7612 8.7612 9.8038 9.8038 16.7741 16.7741 19.1592 19.1592 21.7802 21.7802 23.8479 23.8479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 714 PWs) bands (ev): -6.9749 -6.9749 3.2503 3.2503 4.4150 4.4150 4.5535 4.5535 5.7405 5.7405 5.8060 5.8060 6.6126 6.6126 8.9331 8.9331 9.7422 9.7422 17.2270 17.2270 18.5418 18.5418 21.7291 21.7291 23.5872 23.5872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 713 PWs) bands (ev): -7.6665 -7.6665 4.1646 4.1646 4.7704 4.7704 4.9719 4.9719 5.5428 5.5428 5.7096 5.7096 6.7744 6.7744 9.2013 9.2013 9.5778 9.5778 14.8712 14.8712 21.2928 21.2928 23.6403 23.6403 24.9420 24.9420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 720 PWs) bands (ev): -7.7991 -7.7991 4.4411 4.4411 4.7912 4.7912 5.0151 5.0151 5.5249 5.5249 5.6986 5.6986 6.9309 6.9309 8.8081 8.8081 9.8545 9.8545 14.4353 14.4353 22.0152 22.0152 23.7772 23.7772 25.3996 25.3996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 713 PWs) bands (ev): -7.7763 -7.7763 4.3403 4.3403 4.9661 4.9661 5.0978 5.0978 5.4960 5.4960 5.7270 5.7270 7.1757 7.1757 8.4612 8.4612 9.4903 9.4903 14.6993 14.6993 22.6283 22.6283 22.7280 22.7280 25.5226 25.5226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 714 PWs) bands (ev): -7.6053 -7.6053 4.1027 4.1027 4.9883 4.9883 5.2521 5.2521 5.4915 5.4915 5.7508 5.7508 7.1475 7.1475 8.5638 8.5638 8.7943 8.7943 15.2873 15.2873 21.4781 21.4781 22.6611 22.6611 25.3646 25.3646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 716 PWs) bands (ev): -7.3398 -7.3398 3.9286 3.9286 4.8976 4.8976 5.0961 5.0961 5.5809 5.5809 5.8243 5.8243 7.0093 7.0093 8.0379 8.0379 8.9721 8.9721 15.9137 15.9137 20.5262 20.5262 21.8047 21.8047 24.9554 24.9554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 717 PWs) bands (ev): -7.0743 -7.0743 3.8531 3.8531 4.6605 4.6605 4.8978 4.8978 5.6628 5.6628 5.8703 5.8703 6.7297 6.7297 7.9780 7.9780 9.0038 9.0038 16.5847 16.5847 19.6963 19.6963 21.3040 21.3040 24.3118 24.3118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 710 PWs) bands (ev): -6.9186 -6.9186 3.7962 3.7962 4.5012 4.5012 4.7291 4.7291 5.7275 5.7275 5.8535 5.8535 6.6010 6.6010 7.9733 7.9733 9.0835 9.0835 17.3513 17.3513 18.9361 18.9361 21.1648 21.1648 23.8489 23.8489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 714 PWs) bands (ev): -6.9455 -6.9455 3.7056 3.7056 4.5300 4.5300 4.6611 4.6611 5.7306 5.7306 5.8559 5.8559 6.7563 6.7563 7.7150 7.7150 9.4431 9.4431 17.8765 17.8765 18.5736 18.5736 20.9847 20.9847 23.7927 23.7927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 716 PWs) bands (ev): -7.1422 -7.1422 3.7089 3.7089 4.5766 4.5766 4.7627 4.7627 5.6560 5.6560 5.8640 5.8640 6.9648 6.9648 7.7399 7.7399 9.7560 9.7560 16.9874 16.9874 19.6154 19.6154 21.0638 21.0638 24.0910 24.0910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -7.4193 -7.4193 3.8712 3.8712 4.6735 4.6735 4.8916 4.8916 5.5763 5.5763 5.7976 5.7976 6.8440 6.8440 8.4809 8.4809 9.7733 9.7733 15.8443 15.8443 20.5958 20.5958 22.0617 22.0617 24.5667 24.5667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 712 PWs) bands (ev): -7.2746 -7.2746 3.4422 3.4422 4.4800 4.4800 4.6710 4.6710 5.6543 5.6543 5.7807 5.7807 6.6197 6.6197 9.6176 9.6176 9.7974 9.7974 15.8138 15.8138 19.7731 19.7731 22.7921 22.7921 23.9618 23.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 724 PWs) bands (ev): -7.3945 -7.3945 3.6630 3.6630 4.5294 4.5294 4.7334 4.7334 5.6338 5.6338 5.7618 5.7618 6.6676 6.6676 9.1585 9.1585 10.1357 10.1357 15.5646 15.5646 20.2339 20.2339 22.9620 22.9620 24.0860 24.0860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -7.4193 -7.4193 3.8712 3.8712 4.6735 4.6735 4.8916 4.8916 5.5763 5.5763 5.7976 5.7976 6.8440 6.8440 8.4809 8.4809 9.7733 9.7733 15.8443 15.8443 20.5958 20.5958 22.0617 22.0617 24.5667 24.5667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 716 PWs) bands (ev): -7.3398 -7.3398 3.9286 3.9286 4.8976 4.8976 5.0961 5.0961 5.5809 5.5809 5.8243 5.8243 7.0093 7.0093 8.0379 8.0379 8.9721 8.9721 15.9137 15.9137 20.5262 20.5262 21.8047 21.8047 24.9554 24.9554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 716 PWs) bands (ev): -7.1848 -7.1848 3.9948 3.9948 4.9017 4.9017 5.3742 5.3742 5.6072 5.6072 5.8480 5.8480 6.8566 6.8566 8.0954 8.0954 8.1438 8.1438 15.6220 15.6220 20.3784 20.3784 21.7663 21.7663 25.3126 25.3126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 723 PWs) bands (ev): -7.0119 -7.0119 4.1659 4.1659 4.8346 4.8346 5.2186 5.2186 5.7276 5.7276 5.9308 5.9308 6.6803 6.6803 7.5476 7.5476 8.1712 8.1712 15.6148 15.6148 20.4682 20.4682 21.3185 21.3185 24.7644 24.7644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 719 PWs) bands (ev): -6.8881 -6.8881 4.3606 4.3606 4.6417 4.6417 4.9708 4.9708 5.7743 5.7743 5.9869 5.9869 6.4944 6.4944 7.3094 7.3094 8.2967 8.2967 16.1951 16.1951 20.3722 20.3722 20.9541 20.9541 24.0478 24.0478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 715 PWs) bands (ev): -6.8627 -6.8627 4.1463 4.1463 4.5567 4.5567 4.7698 4.7698 5.7663 5.7663 5.9192 5.9192 6.7973 6.7973 7.0440 7.0440 8.8376 8.8376 17.1193 17.1193 19.6715 19.6715 20.7366 20.7366 23.7803 23.7803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 714 PWs) bands (ev): -6.9455 -6.9455 3.7056 3.7056 4.5300 4.5300 4.6611 4.6611 5.7306 5.7306 5.8559 5.8559 6.7563 6.7563 7.7150 7.7150 9.4431 9.4431 17.8765 17.8765 18.5736 18.5736 20.9847 20.9847 23.7927 23.7927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 716 PWs) bands (ev): -7.1033 -7.1033 3.4358 3.4358 4.4664 4.4664 4.6675 4.6675 5.6764 5.6764 5.8203 5.8203 6.6555 6.6555 8.7612 8.7612 9.8038 9.8038 16.7741 16.7741 19.1592 19.1592 21.7802 21.7802 23.8479 23.8479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 721 PWs) bands (ev): -7.0387 -7.0387 2.9866 2.9866 4.3599 4.3599 4.4945 4.4945 5.7433 5.7433 5.8047 5.8047 6.6198 6.6198 9.7578 9.7578 9.9827 9.9827 16.2440 16.2440 19.1097 19.1097 22.4385 22.4385 23.3878 23.3878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 721 PWs) bands (ev): -7.0884 -7.0884 3.0744 3.0744 4.3850 4.3850 4.5169 4.5169 5.7332 5.7332 5.7964 5.7964 6.6263 6.6263 9.5148 9.5148 10.1792 10.1792 16.1782 16.1782 19.2576 19.2576 22.5058 22.5058 23.4038 23.4038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 716 PWs) bands (ev): -7.1033 -7.1033 3.4358 3.4358 4.4664 4.4664 4.6675 4.6675 5.6764 5.6764 5.8203 5.8203 6.6555 6.6555 8.7612 8.7612 9.8038 9.8038 16.7741 16.7741 19.1592 19.1592 21.7802 21.7802 23.8479 23.8479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 717 PWs) bands (ev): -7.0743 -7.0743 3.8531 3.8531 4.6605 4.6605 4.8978 4.8978 5.6628 5.6628 5.8703 5.8703 6.7297 6.7297 7.9780 7.9780 9.0038 9.0038 16.5847 16.5847 19.6963 19.6963 21.3040 21.3040 24.3118 24.3118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 723 PWs) bands (ev): -7.0119 -7.0119 4.1659 4.1659 4.8346 4.8346 5.2186 5.2186 5.7276 5.7276 5.9308 5.9308 6.6803 6.6803 7.5476 7.5476 8.1712 8.1712 15.6148 15.6148 20.4682 20.4682 21.3185 21.3185 24.7644 24.7644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 714 PWs) bands (ev): -6.9426 -6.9426 4.4344 4.4344 4.8454 4.8454 5.5247 5.5247 5.7590 5.7590 5.9724 5.9724 6.3575 6.3575 7.4117 7.4117 7.7727 7.7727 14.9808 14.9808 20.7764 20.7764 21.3322 21.3322 25.4666 25.4666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 716 PWs) bands (ev): -6.8959 -6.8959 4.5569 4.5569 4.8120 4.8120 5.2963 5.2963 5.8060 5.8060 6.1231 6.1231 6.2172 6.2172 7.2931 7.2931 7.7579 7.7579 15.2365 15.2365 20.8600 20.8600 21.1616 21.1616 24.6520 24.6520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 719 PWs) bands (ev): -6.8881 -6.8881 4.3606 4.3606 4.6417 4.6417 4.9708 4.9708 5.7743 5.7743 5.9869 5.9869 6.4944 6.4944 7.3094 7.3094 8.2967 8.2967 16.1951 16.1951 20.3722 20.3722 20.9541 20.9541 24.0478 24.0478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 710 PWs) bands (ev): -6.9186 -6.9186 3.7962 3.7962 4.5012 4.5012 4.7291 4.7291 5.7275 5.7275 5.8535 5.8535 6.6010 6.6010 7.9733 7.9733 9.0835 9.0835 17.3513 17.3513 18.9361 18.9361 21.1648 21.1648 23.8489 23.8489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 714 PWs) bands (ev): -6.9749 -6.9749 3.2503 3.2503 4.4150 4.4150 4.5535 4.5535 5.7405 5.7405 5.8060 5.8060 6.6126 6.6126 8.9331 8.9331 9.7422 9.7422 17.2270 17.2270 18.5418 18.5418 21.7291 21.7291 23.5872 23.5872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -7.2669 -7.2669 3.7862 3.7862 4.6819 4.6819 4.9766 4.9766 5.5656 5.5656 5.8161 5.8161 6.7037 6.7037 8.8817 8.8817 8.9632 8.9632 16.1512 16.1512 19.9428 19.9428 21.9255 21.9255 24.6956 24.6956 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 = 0.2000 0.3464-0.1225 ( 718 PWs) bands (ev): -7.4193 -7.4193 3.8712 3.8712 4.6735 4.6735 4.8916 4.8916 5.5763 5.5763 5.7976 5.7976 6.8440 6.8440 8.4809 8.4809 9.7733 9.7733 15.8443 15.8443 20.5958 20.5958 22.0617 22.0617 24.5667 24.5667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 728 PWs) bands (ev): -7.4767 -7.4767 3.9536 3.9536 4.6035 4.6035 4.8783 4.8783 5.5711 5.5711 5.8063 5.8063 6.9912 6.9912 8.1895 8.1895 10.1291 10.1291 15.7072 15.7072 21.2601 21.2601 21.6173 21.6173 24.5826 24.5826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 717 PWs) bands (ev): -7.0743 -7.0743 3.8531 3.8531 4.6605 4.6605 4.8978 4.8978 5.6628 5.6628 5.8703 5.8703 6.7297 6.7297 7.9780 7.9780 9.0038 9.0038 16.5847 16.5847 19.6963 19.6963 21.3040 21.3040 24.3118 24.3118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 708 PWs) bands (ev): -6.9152 -6.9152 4.0679 4.0679 4.6317 4.6317 4.7607 4.7607 5.7560 5.7560 5.9522 5.9522 6.8422 6.8422 7.2507 7.2507 8.7071 8.7071 17.0781 17.0781 19.8189 19.8189 20.8490 20.8490 23.4857 23.4857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 716 PWs) bands (ev): -6.8536 -6.8536 4.2242 4.2242 4.5705 4.5705 4.7323 4.7323 5.7854 5.7854 6.0065 6.0065 6.6946 6.6946 7.1899 7.1899 8.4746 8.4746 17.3030 17.3030 19.8924 19.8924 20.8405 20.8405 22.9994 22.9994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 714 PWs) bands (ev): -7.0135 -7.0135 3.4982 3.4982 4.4552 4.4552 4.7081 4.7081 5.6746 5.6746 5.8283 5.8283 6.5900 6.5900 8.7977 8.7977 9.3547 9.3547 16.9518 16.9518 18.8670 18.8670 21.6135 21.6135 24.1009 24.1009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 716 PWs) bands (ev): -7.1033 -7.1033 3.4358 3.4358 4.4664 4.4664 4.6675 4.6675 5.6764 5.6764 5.8203 5.8203 6.6555 6.6555 8.7612 8.7612 9.8038 9.8038 16.7741 16.7741 19.1592 19.1592 21.7802 21.7802 23.8479 23.8479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 714 PWs) bands (ev): -7.1531 -7.1531 3.5536 3.5536 4.4914 4.4914 4.6968 4.6968 5.6630 5.6630 5.8372 5.8372 6.8208 6.8208 8.1454 8.1454 10.1087 10.1087 16.8848 16.8848 19.4654 19.4654 21.3328 21.3328 23.9724 23.9724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 716 PWs) bands (ev): -7.1422 -7.1422 3.7089 3.7089 4.5766 4.5766 4.7627 4.7627 5.6560 5.6560 5.8640 5.8640 6.9648 6.9648 7.7399 7.7399 9.7560 9.7560 16.9874 16.9874 19.6154 19.6154 21.0638 21.0638 24.0910 24.0910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 717 PWs) bands (ev): -7.0743 -7.0743 3.8531 3.8531 4.6605 4.6605 4.8978 4.8978 5.6628 5.6628 5.8703 5.8703 6.7297 6.7297 7.9780 7.9780 9.0038 9.0038 16.5847 16.5847 19.6963 19.6963 21.3040 21.3040 24.3118 24.3118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 714 PWs) bands (ev): -6.9767 -6.9767 4.0703 4.0703 4.6499 4.6499 5.0772 5.0772 5.6631 5.6631 5.8739 5.8739 6.5287 6.5287 7.8793 7.8793 8.5452 8.5452 16.0970 16.0970 19.9293 19.9293 21.2460 21.2460 24.9005 24.9005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 719 PWs) bands (ev): -6.8881 -6.8881 4.3606 4.3606 4.6417 4.6417 4.9708 4.9708 5.7743 5.7743 5.9869 5.9869 6.4944 6.4944 7.3094 7.3094 8.2967 8.2967 16.1951 16.1951 20.3722 20.3722 20.9541 20.9541 24.0478 24.0478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 712 PWs) bands (ev): -6.8418 -6.8418 4.5109 4.5109 4.6383 4.6383 4.7428 4.7428 5.8246 5.8246 6.1823 6.1823 6.5567 6.5567 7.0036 7.0036 8.0642 8.0642 16.7730 16.7730 20.7428 20.7428 20.8007 20.8007 22.7495 22.7495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 716 PWs) bands (ev): -6.8536 -6.8536 4.2242 4.2242 4.5705 4.5705 4.7323 4.7323 5.7854 5.7854 6.0065 6.0065 6.6946 6.6946 7.1899 7.1899 8.4746 8.4746 17.3030 17.3030 19.8924 19.8924 20.8405 20.8405 22.9994 22.9994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 710 PWs) bands (ev): -6.9186 -6.9186 3.7962 3.7962 4.5012 4.5012 4.7291 4.7291 5.7275 5.7275 5.8535 5.8535 6.6010 6.6010 7.9733 7.9733 9.0835 9.0835 17.3513 17.3513 18.9361 18.9361 21.1648 21.1648 23.8489 23.8489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 711 PWs) bands (ev): -6.9673 -6.9673 3.3814 3.3814 4.4531 4.4531 4.5761 4.5761 5.7405 5.7405 5.8059 5.8059 6.6431 6.6431 8.4563 8.4563 9.8131 9.8131 17.5447 17.5447 18.3973 18.3973 21.4132 21.4132 23.8137 23.8137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 714 PWs) bands (ev): -6.9749 -6.9749 3.2503 3.2503 4.4150 4.4150 4.5535 4.5535 5.7405 5.7405 5.8060 5.8060 6.6126 6.6126 8.9331 8.9331 9.7422 9.7422 17.2270 17.2270 18.5418 18.5418 21.7291 21.7291 23.5872 23.5872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 714 PWs) bands (ev): -6.9455 -6.9455 3.7056 3.7056 4.5300 4.5300 4.6611 4.6611 5.7306 5.7306 5.8559 5.8559 6.7563 6.7563 7.7150 7.7150 9.4431 9.4431 17.8765 17.8765 18.5736 18.5736 20.9847 20.9847 23.7927 23.7927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 708 PWs) bands (ev): -6.9152 -6.9152 4.0679 4.0679 4.6317 4.6317 4.7607 4.7607 5.7560 5.7560 5.9522 5.9522 6.8422 6.8422 7.2507 7.2507 8.7071 8.7071 17.0781 17.0781 19.8189 19.8189 20.8490 20.8490 23.4857 23.4857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 719 PWs) bands (ev): -6.8881 -6.8881 4.3606 4.3606 4.6417 4.6417 4.9708 4.9708 5.7743 5.7743 5.9869 5.9869 6.4944 6.4944 7.3094 7.3094 8.2967 8.2967 16.1951 16.1951 20.3722 20.3722 20.9541 20.9541 24.0478 24.0478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 714 PWs) bands (ev): -6.8771 -6.8771 4.5367 4.5367 4.5713 4.5713 5.1415 5.1415 5.7614 5.7614 5.9254 5.9254 6.3631 6.3631 7.1663 7.1663 8.3936 8.3936 15.7801 15.7801 20.5508 20.5508 20.8111 20.8111 25.0600 25.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -6.8871 -6.8871 3.9707 3.9707 4.5176 4.5176 4.7848 4.7848 5.7395 5.7395 5.8375 5.8375 6.6355 6.6355 7.4740 7.4740 9.1507 9.1507 16.9822 16.9822 19.2834 19.2834 20.9091 20.9091 24.4529 24.4529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 710 PWs) bands (ev): -6.9186 -6.9186 3.7962 3.7962 4.5012 4.5012 4.7291 4.7291 5.7275 5.7275 5.8535 5.8535 6.6010 6.6010 7.9733 7.9733 9.0835 9.0835 17.3513 17.3513 18.9361 18.9361 21.1648 21.1648 23.8489 23.8489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 714 PWs) bands (ev): -6.9455 -6.9455 3.7056 3.7056 4.5300 4.5300 4.6611 4.6611 5.7306 5.7306 5.8559 5.8559 6.7563 6.7563 7.7150 7.7150 9.4431 9.4431 17.8765 17.8765 18.5736 18.5736 20.9847 20.9847 23.7927 23.7927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 718 PWs) bands (ev): -6.9561 -6.9561 3.6860 3.6860 4.5449 4.5449 4.6444 4.6444 5.7235 5.7235 5.8493 5.8493 7.0226 7.0226 7.2795 7.2795 9.7341 9.7341 18.0807 18.0807 18.3822 18.3822 20.7717 20.7717 24.1143 24.1143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 715 PWs) bands (ev): -6.8627 -6.8627 4.1463 4.1463 4.5567 4.5567 4.7698 4.7698 5.7663 5.7663 5.9192 5.9192 6.7973 6.7973 7.0440 7.0440 8.8376 8.8376 17.1193 17.1193 19.6715 19.6715 20.7366 20.7366 23.7803 23.7803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 716 PWs) bands (ev): -6.8536 -6.8536 4.2242 4.2242 4.5705 4.5705 4.7323 4.7323 5.7854 5.7854 6.0065 6.0065 6.6946 6.6946 7.1899 7.1899 8.4746 8.4746 17.3030 17.3030 19.8924 19.8924 20.8405 20.8405 22.9994 22.9994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.7596 ev ! total energy = -180.77330998 Ry Harris-Foulkes estimate = -180.77330998 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -53.71520024 Ry hartree contribution = 49.47156615 Ry xc contribution = -54.84397079 Ry ewald contribution = -121.68570510 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file ZnO.save init_run : 0.71s CPU 0.78s WALL ( 1 calls) electrons : 20.47s CPU 21.38s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.65s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 17.64s CPU 18.42s WALL ( 8 calls) sum_band : 2.70s CPU 2.78s WALL ( 8 calls) v_of_rho : 0.02s 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 : 0.12s CPU 0.12s WALL ( 9 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 1972 calls) cegterg : 17.29s CPU 17.89s WALL ( 928 calls) Called by sum_band: sum_band:bec : 0.98s CPU 0.98s WALL ( 928 calls) addusdens : 0.04s CPU 0.04s WALL ( 8 calls) Called by *egterg: h_psi : 8.73s CPU 9.13s WALL ( 3589 calls) s_psi : 0.26s CPU 0.33s WALL ( 3589 calls) g_psi : 0.02s CPU 0.01s WALL ( 2545 calls) cdiaghg : 7.40s CPU 7.69s WALL ( 3473 calls) cegterg:over : 0.48s CPU 0.44s WALL ( 2545 calls) cegterg:upda : 0.36s CPU 0.32s WALL ( 2545 calls) cegterg:last : 0.13s CPU 0.14s WALL ( 928 calls) cdiaghg:chol : 0.42s CPU 0.41s WALL ( 3473 calls) cdiaghg:inve : 0.09s CPU 0.09s WALL ( 3473 calls) cdiaghg:para : 0.52s CPU 0.55s WALL ( 6946 calls) Called by h_psi: h_psi:vloc : 8.02s CPU 8.32s WALL ( 3589 calls) h_psi:vnl : 0.70s CPU 0.80s WALL ( 3589 calls) add_vuspsi : 0.40s CPU 0.43s WALL ( 3589 calls) General routines calbec : 0.42s CPU 0.47s WALL ( 4517 calls) fft : 0.03s CPU 0.02s WALL ( 263 calls) ffts : 0.00s CPU 0.00s WALL ( 68 calls) fftw : 9.01s CPU 9.38s WALL ( 307200 calls) interpolate : 0.00s CPU 0.01s WALL ( 68 calls) Parallel routines fft_scatter : 5.03s CPU 5.32s WALL ( 307531 calls) PWSCF : 23.82s CPU 27.90s WALL This run was terminated on: 21: 3:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=