Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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 21 11 3 381 152 27 Max 22 12 4 385 162 32 Sum 757 421 139 13803 5601 1067 bravais-lattice index = 14 lattice parameter (alat) = 5.8607 a.u. unit-cell volume = 142.3451 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.860740 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 Ta 13.00 180.94790 Ta( 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: 13803 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 5601 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 ( 385) G-vector shells 0.00 Mb ( 143) 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) Initial potential from superposition of free atoms starting charge 17.99917, renormalised to 18.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 18.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 4.7 secs total energy = -160.92023204 Ry Harris-Foulkes estimate = -161.33907602 Ry estimated scf accuracy < 0.53087422 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 2.9 total cpu time spent up to now is 7.6 secs total energy = -160.98197638 Ry Harris-Foulkes estimate = -161.45781736 Ry estimated scf accuracy < 1.10442402 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 2.1 total cpu time spent up to now is 9.9 secs total energy = -161.19514911 Ry Harris-Foulkes estimate = -161.19754961 Ry estimated scf accuracy < 0.00437937 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-05, avg # of iterations = 2.7 total cpu time spent up to now is 12.8 secs total energy = -161.19624125 Ry Harris-Foulkes estimate = -161.19740341 Ry estimated scf accuracy < 0.00291615 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-05, avg # of iterations = 1.9 total cpu time spent up to now is 14.9 secs total energy = -161.19643812 Ry Harris-Foulkes estimate = -161.19651607 Ry estimated scf accuracy < 0.00019988 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 2.2 total cpu time spent up to now is 17.2 secs total energy = -161.19646183 Ry Harris-Foulkes estimate = -161.19646388 Ry estimated scf accuracy < 0.00000875 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-08, avg # of iterations = 1.7 total cpu time spent up to now is 19.2 secs total energy = -161.19645992 Ry Harris-Foulkes estimate = -161.19646240 Ry estimated scf accuracy < 0.00000581 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-08, avg # of iterations = 1.9 total cpu time spent up to now is 21.3 secs total energy = -161.19646060 Ry Harris-Foulkes estimate = -161.19646065 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-10, avg # of iterations = 2.1 total cpu time spent up to now is 23.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 725 PWs) bands (ev): -47.5632 -47.5632 -20.2630 -20.2630 -11.4308 -11.4308 -11.4308 -11.4308 2.9049 2.9049 17.7440 17.7440 17.9600 17.9600 17.9600 17.9600 19.5636 19.5636 19.5636 19.5636 19.9396 19.9396 21.9646 21.9646 21.9646 21.9646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1225 ( 706 PWs) bands (ev): -47.5574 -47.5574 -20.2820 -20.2820 -11.5125 -11.5125 -11.4403 -11.4403 3.1491 3.1491 16.7917 16.7917 17.1454 17.1454 17.1822 17.1822 19.9382 19.9382 19.9823 19.9823 20.3027 20.3027 22.8581 22.8581 22.8635 22.8635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 697 PWs) bands (ev): -47.5426 -47.5426 -20.3332 -20.3332 -11.7191 -11.7191 -11.4652 -11.4652 3.8124 3.8124 14.9801 14.9801 15.9727 15.9727 15.9956 15.9956 20.5517 20.5517 20.8334 20.8334 21.0247 21.0247 24.7299 24.7299 24.7591 24.7591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3674 ( 694 PWs) bands (ev): -47.5244 -47.5244 -20.3972 -20.3972 -11.9588 -11.9588 -11.4959 -11.4959 4.7117 4.7117 13.2468 13.2468 14.9809 14.9809 15.0394 15.0394 21.4011 21.4011 21.9857 21.9857 22.1414 22.1414 26.6495 26.6495 26.8500 26.8500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 715 PWs) bands (ev): -47.5098 -47.5098 -20.4503 -20.4503 -12.1418 -12.1418 -11.5212 -11.5212 5.5674 5.5674 11.9204 11.9204 14.3538 14.3538 14.4318 14.4318 22.6452 22.6452 23.1446 23.1446 23.3523 23.3523 26.4562 26.4562 28.6043 28.6043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 700 PWs) bands (ev): -47.5040 -47.5040 -20.4700 -20.4700 -12.2088 -12.2088 -11.5302 -11.5302 5.9540 5.9540 11.3840 11.3840 14.1409 14.1409 14.2251 14.2251 23.6049 23.6049 23.6812 23.6812 24.0811 24.0811 25.4644 25.4644 29.5084 29.5084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0408 ( 706 PWs) bands (ev): -47.5574 -47.5574 -20.2820 -20.2820 -11.5125 -11.5125 -11.4403 -11.4403 3.1491 3.1491 16.7917 16.7917 17.1454 17.1454 17.1822 17.1822 19.9382 19.9382 19.9823 19.9823 20.3027 20.3027 22.8581 22.8581 22.8635 22.8635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.0816 ( 693 PWs) bands (ev): -47.5554 -47.5554 -20.2880 -20.2880 -11.5167 -11.5167 -11.4654 -11.4654 3.2175 3.2175 16.1124 16.1124 17.2889 17.2889 17.4849 17.4849 19.2011 19.2011 20.5989 20.5989 20.8244 20.8244 22.1308 22.1308 22.9989 22.9989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.2041 ( 693 PWs) bands (ev): -47.5437 -47.5437 -20.3284 -20.3284 -11.6725 -11.6725 -11.4929 -11.4929 3.7007 3.7007 14.8425 14.8425 16.4150 16.4150 16.6945 16.6945 19.3239 19.3239 21.3660 21.3660 21.5839 21.5839 23.2134 23.2134 24.0291 24.0291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.3266 ( 700 PWs) bands (ev): -47.5268 -47.5268 -20.3880 -20.3880 -11.8947 -11.8947 -11.5260 -11.5260 4.4532 4.4532 13.5674 13.5674 15.2541 15.2541 15.6973 15.6973 20.0045 20.0045 22.3105 22.3105 22.5633 22.5633 25.1165 25.1165 25.6365 25.6365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -47.5109 -47.5109 -20.4440 -20.4440 -12.0894 -12.0894 -11.5579 -11.5579 5.2417 5.2417 12.4253 12.4253 14.5246 14.5246 14.8867 14.8867 21.0799 21.0799 23.3728 23.3728 23.6467 23.6467 26.5654 26.5654 27.1334 27.1334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 701 PWs) bands (ev): -47.5021 -47.5021 -20.4744 -20.4744 -12.1911 -12.1911 -11.5753 -11.5753 5.7480 5.7480 11.7369 11.7369 14.2750 14.2750 14.4213 14.4213 22.4568 22.4568 23.7389 23.7389 24.0624 24.0624 26.4362 26.4362 28.8594 28.8594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.5307 ( 701 PWs) bands (ev): -47.5040 -47.5040 -20.4678 -20.4678 -12.1701 -12.1701 -11.5713 -11.5713 5.6616 5.6616 11.8451 11.8451 14.2862 14.2862 14.5136 14.5136 22.6739 22.6739 23.1843 23.1843 23.8091 23.8091 26.5804 26.5804 28.4487 28.4487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.4082 ( 706 PWs) bands (ev): -47.5158 -47.5158 -20.4269 -20.4269 -12.0334 -12.0334 -11.5464 -11.5464 5.0367 5.0367 12.7293 12.7293 14.5944 14.5944 15.0751 15.0751 21.5552 21.5552 22.0068 22.0068 23.5597 23.5597 25.7162 25.7162 27.6009 27.6009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 696 PWs) bands (ev): -47.5328 -47.5328 -20.3669 -20.3669 -11.8246 -11.8246 -11.5079 -11.5079 4.2204 4.2204 14.0824 14.0824 15.2686 15.2686 15.9150 15.9150 20.7607 20.7607 20.9894 20.9894 22.4064 22.4064 23.9298 23.9298 26.6191 26.6191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.1633 ( 694 PWs) bands (ev): -47.5487 -47.5487 -20.3117 -20.3117 -11.6226 -11.6226 -11.4674 -11.4674 3.5198 3.5198 15.5931 15.5931 16.2205 16.2205 16.8074 16.8074 20.1082 20.1082 20.4566 20.4566 21.1932 21.1932 22.7241 22.7241 24.6067 24.6067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 697 PWs) bands (ev): -47.5426 -47.5426 -20.3332 -20.3332 -11.7191 -11.7191 -11.4652 -11.4652 3.8124 3.8124 14.9801 14.9801 15.9727 15.9727 15.9956 15.9956 20.5517 20.5517 20.8334 20.8334 21.0247 21.0247 24.7299 24.7299 24.7591 24.7591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0408 ( 693 PWs) bands (ev): -47.5437 -47.5437 -20.3284 -20.3284 -11.6725 -11.6725 -11.4929 -11.4929 3.7007 3.7007 14.8425 14.8425 16.4150 16.4150 16.6945 16.6945 19.3239 19.3239 21.3660 21.3660 21.5839 21.5839 23.2134 23.2134 24.0291 24.0291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 693 PWs) bands (ev): -47.5358 -47.5358 -20.3549 -20.3549 -11.7255 -11.7255 -11.5572 -11.5572 3.9016 3.9016 14.1205 14.1205 16.7913 16.7913 17.0549 17.0549 18.1957 18.1957 22.3997 22.3997 22.4294 22.4294 22.8084 22.8084 23.8077 23.8077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 697 PWs) bands (ev): -47.5219 -47.5219 -20.4024 -20.4024 -11.8813 -11.8813 -11.6045 -11.6045 4.3263 4.3263 13.5322 13.5322 16.0350 16.0350 16.4764 16.4764 18.4515 18.4515 23.0324 23.0324 23.3556 23.3556 23.9909 23.9909 24.8215 24.8215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 698 PWs) bands (ev): -47.5072 -47.5072 -20.4528 -20.4528 -12.0446 -12.0446 -11.6496 -11.6496 4.8301 4.8301 13.1036 13.1036 15.0400 15.0400 15.6894 15.6894 19.3225 19.3225 23.9161 23.9161 24.2361 24.2361 25.5614 25.5614 26.1668 26.1668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 701 PWs) bands (ev): -47.4973 -47.4973 -20.4867 -20.4867 -12.1493 -12.1493 -11.6830 -11.6830 5.2544 5.2544 12.6762 12.6762 14.5847 14.5847 15.0230 15.0230 20.5939 20.5939 24.0274 24.0274 24.3659 24.3659 27.0632 27.0632 27.5047 27.5047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 699 PWs) bands (ev): -47.4961 -47.4961 -20.4910 -20.4910 -12.1648 -12.1648 -11.6871 -11.6871 5.4383 5.4383 12.3812 12.3812 14.5281 14.5281 14.7517 14.7517 22.1443 22.1443 23.2034 23.2034 23.5826 23.5826 26.7664 26.7664 29.0736 29.0736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4491 ( 697 PWs) bands (ev): -47.5041 -47.5041 -20.4643 -20.4643 -12.0923 -12.0923 -11.6528 -11.6528 5.2633 5.2633 12.5225 12.5225 14.4907 14.4907 15.0475 15.0475 22.1951 22.1951 22.4366 22.4366 23.6602 23.6602 25.2982 25.2982 28.8327 28.8327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 702 PWs) bands (ev): -47.5181 -47.5181 -20.4171 -20.4171 -11.9631 -11.9631 -11.5851 -11.5851 4.7828 4.7828 13.1506 13.1506 14.7401 14.7401 15.5001 15.5001 21.3515 21.3515 21.7146 21.7146 23.5665 23.5665 24.0965 24.0965 27.7937 27.7937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2041 ( 696 PWs) bands (ev): -47.5328 -47.5328 -20.3669 -20.3669 -11.8246 -11.8246 -11.5079 -11.5079 4.2204 4.2204 14.0824 14.0824 15.2686 15.2686 15.9150 15.9150 20.7607 20.7607 20.9894 20.9894 22.4064 22.4064 23.9298 23.9298 26.6191 26.6191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.1225 ( 694 PWs) bands (ev): -47.5244 -47.5244 -20.3972 -20.3972 -11.9588 -11.9588 -11.4959 -11.4959 4.7117 4.7117 13.2468 13.2468 14.9809 14.9809 15.0394 15.0394 21.4011 21.4011 21.9857 21.9857 22.1414 22.1414 26.6495 26.6495 26.8500 26.8500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 700 PWs) bands (ev): -47.5268 -47.5268 -20.3880 -20.3880 -11.8947 -11.8947 -11.5260 -11.5260 4.4532 4.4532 13.5674 13.5674 15.2541 15.2541 15.6973 15.6973 20.0045 20.0045 22.3105 22.3105 22.5633 22.5633 25.1165 25.1165 25.6365 25.6365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 697 PWs) bands (ev): -47.5219 -47.5219 -20.4024 -20.4024 -11.8813 -11.8813 -11.6045 -11.6045 4.3263 4.3263 13.5322 13.5322 16.0350 16.0350 16.4764 16.4764 18.4515 18.4515 23.0324 23.0324 23.3556 23.3556 23.9909 23.9909 24.8215 24.8215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 709 PWs) bands (ev): -47.5118 -47.5118 -20.4359 -20.4359 -11.9528 -11.9528 -11.6699 -11.6699 4.3326 4.3326 13.5769 13.5769 16.6881 16.6881 17.0096 17.0096 17.2163 17.2163 23.1551 23.1551 24.0427 24.0427 24.4711 24.4711 24.8952 24.8952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 701 PWs) bands (ev): -47.5000 -47.5000 -20.4741 -20.4741 -12.0558 -12.0558 -11.7240 -11.7240 4.4644 4.4644 13.7876 13.7876 15.8631 15.8631 16.5616 16.5616 17.9056 17.9056 24.0074 24.0074 24.5991 24.5991 25.0645 25.0645 25.8392 25.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 705 PWs) bands (ev): -47.4914 -47.4914 -20.5031 -20.5031 -12.1238 -12.1238 -11.7787 -11.7787 4.7069 4.7069 13.8791 13.8791 15.0452 15.0452 15.8908 15.8908 18.9458 18.9458 24.4712 24.4712 24.8320 24.8320 25.9152 25.9152 26.9568 26.9568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 701 PWs) bands (ev): -47.4890 -47.4890 -20.5114 -20.5114 -12.1414 -12.1414 -11.8024 -11.8024 5.0060 5.0060 13.3991 13.3991 14.8266 14.8266 15.2638 15.2638 20.3832 20.3832 23.8106 23.8106 24.1660 24.1660 26.5719 26.5719 27.7529 27.7529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 696 PWs) bands (ev): -47.4938 -47.4938 -20.4964 -20.4964 -12.1274 -12.1274 -11.7573 -11.7573 5.2419 5.2419 12.7956 12.7956 14.6562 14.6562 15.0116 15.0116 22.1241 22.1241 23.0147 23.0147 23.2992 23.2992 25.5753 25.5753 29.1688 29.1688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.3674 ( 697 PWs) bands (ev): -47.5041 -47.5041 -20.4643 -20.4643 -12.0923 -12.0923 -11.6528 -11.6528 5.2633 5.2633 12.5225 12.5225 14.4907 14.4907 15.0475 15.0475 22.1951 22.1951 22.4366 22.4366 23.6602 23.6602 25.2982 25.2982 28.8327 28.8327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.2449 ( 706 PWs) bands (ev): -47.5158 -47.5158 -20.4269 -20.4269 -12.0334 -12.0334 -11.5464 -11.5464 5.0367 5.0367 12.7293 12.7293 14.5944 14.5944 15.0751 15.0751 21.5552 21.5552 22.0068 22.0068 23.5597 23.5597 25.7162 25.7162 27.6009 27.6009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 715 PWs) bands (ev): -47.5098 -47.5098 -20.4503 -20.4503 -12.1418 -12.1418 -11.5212 -11.5212 5.5674 5.5674 11.9204 11.9204 14.3538 14.3538 14.4318 14.4318 22.6452 22.6452 23.1446 23.1446 23.3523 23.3523 26.4562 26.4562 28.6043 28.6043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0408 ( 707 PWs) bands (ev): -47.5109 -47.5109 -20.4440 -20.4440 -12.0894 -12.0894 -11.5579 -11.5579 5.2417 5.2417 12.4253 12.4253 14.5246 14.5246 14.8867 14.8867 21.0799 21.0799 23.3728 23.3728 23.6467 23.6467 26.5654 26.5654 27.1334 27.1334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 698 PWs) bands (ev): -47.5072 -47.5072 -20.4528 -20.4528 -12.0446 -12.0446 -11.6496 -11.6496 4.8301 4.8301 13.1036 13.1036 15.0400 15.0400 15.6894 15.6894 19.3225 19.3225 23.9161 23.9161 24.2361 24.2361 25.5614 25.5614 26.1668 26.1668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 701 PWs) bands (ev): -47.5000 -47.5000 -20.4741 -20.4741 -12.0558 -12.0558 -11.7240 -11.7240 4.4644 4.4644 13.7876 13.7876 15.8631 15.8631 16.5616 16.5616 17.9056 17.9056 24.0074 24.0074 24.5991 24.5991 25.0645 25.0645 25.8392 25.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 700 PWs) bands (ev): -47.4921 -47.4921 -20.4990 -20.4990 -12.1146 -12.1146 -11.7597 -11.7597 4.2624 4.2624 14.3860 14.3860 16.5384 16.5384 16.8498 16.8498 17.2088 17.2088 23.7334 23.7334 24.9353 24.9353 25.4634 25.4634 26.0560 26.0560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 710 PWs) bands (ev): -47.4866 -47.4866 -20.5175 -20.5175 -12.1499 -12.1499 -11.8003 -11.8003 4.2981 4.2981 14.7564 14.7564 15.7637 15.7637 16.7452 16.7452 17.7470 17.7470 24.4803 24.4803 24.9368 24.9368 25.4721 25.4721 26.6723 26.6723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 710 PWs) bands (ev): -47.4854 -47.4854 -20.5219 -20.5219 -12.1420 -12.1420 -11.8375 -11.8375 4.5726 4.5726 14.4718 14.4718 15.0894 15.0894 16.0285 16.0285 18.8294 18.8294 24.4775 24.4775 24.8465 24.8465 26.1021 26.1021 26.7305 26.7305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 701 PWs) bands (ev): -47.4890 -47.4890 -20.5114 -20.5114 -12.1414 -12.1414 -11.8024 -11.8024 5.0060 5.0060 13.3991 13.3991 14.8266 14.8266 15.2638 15.2638 20.3832 20.3832 23.8106 23.8106 24.1660 24.1660 26.5719 26.5719 27.7529 27.7529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 699 PWs) bands (ev): -47.4961 -47.4961 -20.4910 -20.4910 -12.1648 -12.1648 -11.6871 -11.6871 5.4383 5.4383 12.3812 12.3812 14.5281 14.5281 14.7517 14.7517 22.1443 22.1443 23.2034 23.2034 23.5826 23.5826 26.7664 26.7664 29.0736 29.0736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2858 ( 701 PWs) bands (ev): -47.5040 -47.5040 -20.4678 -20.4678 -12.1701 -12.1701 -11.5713 -11.5713 5.6616 5.6616 11.8451 11.8451 14.2862 14.2862 14.5136 14.5136 22.6739 22.6739 23.1843 23.1843 23.8091 23.8091 26.5804 26.5804 28.4487 28.4487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 700 PWs) bands (ev): -47.5040 -47.5040 -20.4700 -20.4700 -12.2088 -12.2088 -11.5302 -11.5302 5.9540 5.9540 11.3840 11.3840 14.1409 14.1409 14.2251 14.2251 23.6049 23.6049 23.6812 23.6812 24.0811 24.0811 25.4644 25.4644 29.5082 29.5084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3266 ( 701 PWs) bands (ev): -47.5021 -47.5021 -20.4744 -20.4744 -12.1911 -12.1911 -11.5753 -11.5753 5.7480 5.7480 11.7369 11.7369 14.2750 14.2750 14.4213 14.4213 22.4568 22.4568 23.7389 23.7389 24.0624 24.0624 26.4362 26.4362 28.8594 28.8594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4491 ( 701 PWs) bands (ev): -47.4973 -47.4973 -20.4867 -20.4867 -12.1493 -12.1493 -11.6830 -11.6830 5.2544 5.2544 12.6762 12.6762 14.5847 14.5847 15.0230 15.0230 20.5939 20.5939 24.0274 24.0274 24.3659 24.3659 27.0632 27.0632 27.5047 27.5047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 705 PWs) bands (ev): -47.4914 -47.4914 -20.5031 -20.5031 -12.1238 -12.1238 -11.7787 -11.7787 4.7069 4.7069 13.8791 13.8791 15.0452 15.0452 15.8908 15.8908 18.9458 18.9458 24.4712 24.4712 24.8320 24.8320 25.9152 25.9152 26.9568 26.9568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 710 PWs) bands (ev): -47.4866 -47.4866 -20.5175 -20.5175 -12.1499 -12.1499 -11.8003 -11.8003 4.2981 4.2981 14.7564 14.7564 15.7637 15.7637 16.7452 16.7452 17.7470 17.7470 24.4803 24.4803 24.9368 24.9368 25.4721 25.4721 26.6723 26.6723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 692 PWs) bands (ev): -47.4846 -47.4846 -20.5226 -20.5226 -12.1720 -12.1720 -11.7934 -11.7934 4.1481 4.1481 15.0243 15.0243 16.3072 16.3072 16.9896 16.9896 17.3261 17.3261 23.9709 23.9709 25.1193 25.1193 25.6876 25.6876 26.5836 26.5836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 693 PWs) bands (ev): -47.5437 -47.5437 -20.3284 -20.3284 -11.6725 -11.6725 -11.4929 -11.4929 3.7007 3.7007 14.8425 14.8425 16.4150 16.4150 16.6945 16.6945 19.3239 19.3239 21.3660 21.3660 21.5839 21.5839 23.2134 23.2134 24.0291 24.0291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 694 PWs) bands (ev): -47.5487 -47.5487 -20.3117 -20.3117 -11.6226 -11.6226 -11.4674 -11.4674 3.5198 3.5198 15.5931 15.5931 16.2205 16.2205 16.8074 16.8074 20.1082 20.1082 20.4566 20.4566 21.1932 21.1932 22.7241 22.7241 24.6067 24.6067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.2449 ( 697 PWs) bands (ev): -47.5310 -47.5310 -20.3725 -20.3725 -11.8131 -11.8131 -11.5452 -11.5452 4.1815 4.1815 13.8989 13.8989 15.7824 15.7824 16.1876 16.1876 19.4520 19.4520 22.1863 22.1863 22.6837 22.6837 23.3640 23.3640 25.3425 25.3425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 701 PWs) bands (ev): -47.5151 -47.5151 -20.4271 -20.4271 -11.9883 -11.9883 -11.6000 -11.6000 4.7961 4.7961 13.0801 13.0801 14.9535 14.9535 15.5144 15.5144 20.1386 20.1386 22.8772 22.8772 23.7807 23.7807 24.6330 24.6330 26.8543 26.8543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -47.5023 -47.5023 -20.4714 -20.4714 -12.1266 -12.1266 -11.6416 -11.6416 5.3190 5.3190 12.4518 12.4518 14.5092 14.5092 14.9388 14.9388 21.1591 21.1591 23.6106 23.6106 23.9620 23.9620 26.2545 26.2545 27.9912 27.9912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 704 PWs) bands (ev): -47.4973 -47.4973 -20.4882 -20.4882 -12.1782 -12.1782 -11.6571 -11.6571 5.5277 5.5277 12.2026 12.2026 14.4597 14.4597 14.6441 14.6441 22.2703 22.2703 22.8447 22.8447 24.2584 24.2584 27.1034 27.1034 28.6978 28.6978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.1633 ( 700 PWs) bands (ev): -47.5268 -47.5268 -20.3880 -20.3880 -11.8947 -11.8947 -11.5260 -11.5260 4.4532 4.4532 13.5674 13.5674 15.2541 15.2541 15.6973 15.6973 20.0045 20.0045 22.3105 22.3105 22.5633 22.5633 25.1165 25.1165 25.6365 25.6365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 696 PWs) bands (ev): -47.5328 -47.5328 -20.3669 -20.3669 -11.8246 -11.8246 -11.5079 -11.5079 4.2204 4.2204 14.0824 14.0824 15.2686 15.2686 15.9150 15.9150 20.7607 20.7607 20.9894 20.9894 22.4064 22.4064 23.9298 23.9298 26.6191 26.6191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.0816 ( 697 PWs) bands (ev): -47.5310 -47.5310 -20.3725 -20.3725 -11.8131 -11.8131 -11.5452 -11.5452 4.1815 4.1815 13.8989 13.8989 15.7824 15.7824 16.1876 16.1876 19.4520 19.4520 22.1863 22.1863 22.6837 22.6837 23.3640 23.3640 25.3425 25.3425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 697 PWs) bands (ev): -47.5219 -47.5219 -20.4024 -20.4024 -11.8813 -11.8813 -11.6045 -11.6045 4.3263 4.3263 13.5322 13.5322 16.0350 16.0350 16.4764 16.4764 18.4515 18.4515 23.0324 23.0324 23.3556 23.3556 23.9909 23.9909 24.8215 24.8215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 702 PWs) bands (ev): -47.5091 -47.5091 -20.4453 -20.4453 -11.9949 -11.9949 -11.6699 -11.6699 4.5848 4.5848 13.3896 13.3896 15.7286 15.7286 15.9154 15.9154 18.7709 18.7709 23.7070 23.7070 24.0835 24.0835 24.5412 24.5412 25.9235 25.9235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 699 PWs) bands (ev): -47.4974 -47.4974 -20.4841 -20.4841 -12.0935 -12.0935 -11.7341 -11.7341 4.8718 4.8718 13.3607 13.3607 14.9975 14.9975 15.4865 15.4865 19.6301 19.6301 24.0376 24.0376 24.5647 24.5647 25.3686 25.3686 27.3596 27.3596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 703 PWs) bands (ev): -47.4913 -47.4913 -20.5046 -20.5046 -12.1418 -12.1418 -11.7729 -11.7729 5.1059 5.1059 13.1580 13.1580 14.7163 14.7163 15.1261 15.1261 20.8223 20.8223 23.0621 23.0621 24.7176 24.7176 26.7381 26.7381 27.6683 27.6683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 705 PWs) bands (ev): -47.4932 -47.4932 -20.4989 -20.4989 -12.1325 -12.1325 -11.7606 -11.7606 5.2018 5.2018 12.9110 12.9110 14.6701 14.6701 15.0191 15.0191 21.8358 21.8358 22.4197 22.4197 24.2752 24.2752 25.9772 25.9772 28.5666 28.5666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2936 0.2936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.4082 ( 703 PWs) bands (ev): -47.5023 -47.5023 -20.4693 -20.4693 -12.0755 -12.0755 -11.6935 -11.6935 5.0910 5.0910 12.8622 12.8622 14.7061 14.7061 15.2061 15.2061 20.9079 20.9079 23.4974 23.4974 23.8049 23.8049 24.8921 24.8921 28.2817 28.2817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 701 PWs) bands (ev): -47.5151 -47.5151 -20.4271 -20.4271 -11.9883 -11.9883 -11.6000 -11.6000 4.7961 4.7961 13.0801 13.0801 14.9535 14.9535 15.5144 15.5144 20.1386 20.1386 22.8772 22.8772 23.7807 23.7807 24.6330 24.6330 26.8543 26.8543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -47.5109 -47.5109 -20.4440 -20.4440 -12.0894 -12.0894 -11.5579 -11.5579 5.2417 5.2417 12.4253 12.4253 14.5246 14.5246 14.8867 14.8867 21.0799 21.0799 23.3728 23.3728 23.6467 23.6467 26.5654 26.5654 27.1334 27.1334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -47.5158 -47.5158 -20.4269 -20.4269 -12.0334 -12.0334 -11.5464 -11.5464 5.0367 5.0367 12.7293 12.7293 14.5944 14.5944 15.0751 15.0751 21.5552 21.5552 22.0068 22.0068 23.5597 23.5597 25.7162 25.7162 27.6009 27.6009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 701 PWs) bands (ev): -47.5151 -47.5151 -20.4271 -20.4271 -11.9883 -11.9883 -11.6000 -11.6000 4.7961 4.7961 13.0801 13.0801 14.9535 14.9535 15.5144 15.5144 20.1386 20.1386 22.8772 22.8772 23.7807 23.7807 24.6330 24.6330 26.8543 26.8543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 702 PWs) bands (ev): -47.5091 -47.5091 -20.4453 -20.4453 -11.9949 -11.9949 -11.6699 -11.6699 4.5848 4.5848 13.3896 13.3896 15.7286 15.7286 15.9154 15.9154 18.7709 18.7709 23.7070 23.7070 24.0835 24.0835 24.5412 24.5412 25.9235 25.9235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 701 PWs) bands (ev): -47.5000 -47.5000 -20.4741 -20.4741 -12.0558 -12.0558 -11.7240 -11.7240 4.4644 4.4644 13.7876 13.7876 15.8631 15.8631 16.5616 16.5616 17.9056 17.9056 24.0074 24.0074 24.5991 24.5991 25.0645 25.0645 25.8392 25.8392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 695 PWs) bands (ev): -47.4913 -47.4913 -20.5018 -20.5018 -12.1117 -12.1117 -11.7826 -11.7826 4.4880 4.4880 14.2185 14.2185 15.6526 15.6526 16.0166 16.0166 18.4641 18.4641 24.3991 24.3991 24.7129 24.7129 25.3246 25.3246 26.7704 26.7704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 703 PWs) bands (ev): -47.4865 -47.4865 -20.5181 -20.5181 -12.1260 -12.1260 -11.8425 -11.8425 4.6651 4.6651 14.3187 14.3187 15.0431 15.0431 15.6197 15.6197 19.4217 19.4217 23.7998 23.7998 25.1150 25.1150 25.8233 25.8233 27.0293 27.0293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 711 PWs) bands (ev): -47.4872 -47.4872 -20.5169 -20.5169 -12.1227 -12.1227 -11.8473 -11.8473 4.9407 4.9407 13.6598 13.6598 14.8350 14.8350 15.2816 15.2816 20.7261 20.7261 22.8244 22.8244 24.8131 24.8131 26.2382 26.2382 27.3504 27.3504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 705 PWs) bands (ev): -47.4932 -47.4932 -20.4989 -20.4989 -12.1325 -12.1325 -11.7606 -11.7606 5.2018 5.2018 12.9110 12.9110 14.6701 14.6701 15.0191 15.0191 21.8358 21.8358 22.4197 22.4197 24.2752 24.2752 25.9772 25.9772 28.5666 28.5666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2936 0.2936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.3266 ( 706 PWs) bands (ev): -47.5023 -47.5023 -20.4714 -20.4714 -12.1266 -12.1266 -11.6416 -11.6416 5.3190 5.3190 12.4518 12.4518 14.5092 14.5092 14.9388 14.9388 21.1591 21.1591 23.6106 23.6106 23.9620 23.9620 26.2545 26.2545 27.9912 27.9912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 701 PWs) bands (ev): -47.5021 -47.5021 -20.4744 -20.4744 -12.1911 -12.1911 -11.5753 -11.5753 5.7480 5.7480 11.7369 11.7369 14.2750 14.2750 14.4213 14.4213 22.4568 22.4568 23.7389 23.7389 24.0624 24.0624 26.4362 26.4362 28.8594 28.8594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.2858 ( 701 PWs) bands (ev): -47.5040 -47.5040 -20.4678 -20.4678 -12.1701 -12.1701 -11.5713 -11.5713 5.6616 5.6616 11.8451 11.8451 14.2862 14.2862 14.5136 14.5136 22.6739 22.6739 23.1843 23.1843 23.8091 23.8091 26.5804 26.5804 28.4487 28.4487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6351 0.4082 ( 706 PWs) bands (ev): -47.5023 -47.5023 -20.4714 -20.4714 -12.1266 -12.1266 -11.6416 -11.6416 5.3190 5.3190 12.4518 12.4518 14.5092 14.5092 14.9388 14.9388 21.1591 21.1591 23.6106 23.6106 23.9620 23.9620 26.2545 26.2545 27.9912 27.9912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 699 PWs) bands (ev): -47.4974 -47.4974 -20.4841 -20.4841 -12.0935 -12.0935 -11.7341 -11.7341 4.8718 4.8718 13.3607 13.3607 14.9975 14.9975 15.4865 15.4865 19.6301 19.6301 24.0376 24.0376 24.5647 24.5647 25.3686 25.3686 27.3596 27.3596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 695 PWs) bands (ev): -47.4913 -47.4913 -20.5018 -20.5018 -12.1117 -12.1117 -11.7826 -11.7826 4.4880 4.4880 14.2185 14.2185 15.6526 15.6526 16.0166 16.0166 18.4641 18.4641 24.3991 24.3991 24.7129 24.7129 25.3246 25.3246 26.7704 26.7704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 710 PWs) bands (ev): -47.4866 -47.4866 -20.5175 -20.5175 -12.1499 -12.1499 -11.8003 -11.8003 4.2981 4.2981 14.7564 14.7564 15.7637 15.7637 16.7452 16.7452 17.7470 17.7470 24.4803 24.4803 24.9368 24.9368 25.4721 25.4721 26.6723 26.6723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 710 PWs) bands (ev): -47.4847 -47.4847 -20.5235 -20.5235 -12.1501 -12.1501 -11.8291 -11.8291 4.3637 4.3637 14.8824 14.8824 15.6811 15.6811 16.0323 16.0323 18.4134 18.4134 24.5554 24.5554 24.7856 24.7856 25.5510 25.5510 26.8538 26.8538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 703 PWs) bands (ev): -47.4865 -47.4865 -20.5181 -20.5181 -12.1260 -12.1260 -11.8425 -11.8425 4.6651 4.6651 14.3187 14.3187 15.0431 15.0431 15.6197 15.6197 19.4217 19.4217 23.7998 23.7998 25.1150 25.1150 25.8233 25.8233 27.0293 27.0293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 703 PWs) bands (ev): -47.4913 -47.4913 -20.5046 -20.5046 -12.1418 -12.1418 -11.7729 -11.7729 5.1059 5.1059 13.1580 13.1580 14.7163 14.7163 15.1261 15.1261 20.8223 20.8223 23.0621 23.0621 24.7176 24.7176 26.7381 26.7381 27.6683 27.6683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 704 PWs) bands (ev): -47.4973 -47.4973 -20.4882 -20.4882 -12.1782 -12.1782 -11.6571 -11.6571 5.5277 5.5277 12.2026 12.2026 14.4597 14.4597 14.6441 14.6441 22.2703 22.2703 22.8447 22.8447 24.2584 24.2584 27.1034 27.1034 28.6978 28.6978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 698 PWs) bands (ev): -47.5072 -47.5072 -20.4528 -20.4528 -12.0446 -12.0446 -11.6496 -11.6496 4.8301 4.8301 13.1036 13.1036 15.0400 15.0400 15.6894 15.6894 19.3225 19.3225 23.9161 23.9161 24.2361 24.2361 25.5614 25.5614 26.1668 26.1668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 701 PWs) bands (ev): -47.5151 -47.5151 -20.4271 -20.4271 -11.9883 -11.9883 -11.6000 -11.6000 4.7961 4.7961 13.0801 13.0801 14.9535 14.9535 15.5144 15.5144 20.1386 20.1386 22.8772 22.8772 23.7807 23.7807 24.6330 24.6330 26.8543 26.8543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 702 PWs) bands (ev): -47.5181 -47.5181 -20.4171 -20.4171 -11.9631 -11.9631 -11.5851 -11.5851 4.7828 4.7828 13.1506 13.1506 14.7401 14.7401 15.5001 15.5001 21.3515 21.3515 21.7146 21.7146 23.5665 23.5665 24.0965 24.0965 27.7937 27.7937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.8573 ( 699 PWs) bands (ev): -47.4974 -47.4974 -20.4841 -20.4841 -12.0935 -12.0935 -11.7341 -11.7341 4.8718 4.8718 13.3607 13.3607 14.9975 14.9975 15.4865 15.4865 19.6301 19.6301 24.0376 24.0376 24.5647 24.5647 25.3686 25.3686 27.3596 27.3596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 700 PWs) bands (ev): -47.4894 -47.4894 -20.5091 -20.5091 -12.1101 -12.1101 -11.8273 -11.8273 4.9061 4.9061 13.6916 13.6916 14.8693 14.8693 15.2523 15.2523 20.5590 20.5590 22.9637 22.9637 24.9248 24.9248 25.6136 25.6136 27.7145 27.7145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 702 PWs) bands (ev): -47.4864 -47.4864 -20.5186 -20.5186 -12.1069 -12.1069 -11.8729 -11.8729 4.9195 4.9195 13.8279 13.8279 14.7612 14.7612 15.2519 15.2519 21.5726 21.5726 21.7476 21.7476 25.1423 25.1423 26.3201 26.3201 26.8542 26.8542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.1225 ( 701 PWs) bands (ev): -47.4973 -47.4973 -20.4867 -20.4867 -12.1493 -12.1493 -11.6830 -11.6830 5.2544 5.2544 12.6762 12.6762 14.5847 14.5847 15.0230 15.0230 20.5939 20.5939 24.0274 24.0274 24.3659 24.3659 27.0632 27.0632 27.5047 27.5047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -47.5023 -47.5023 -20.4714 -20.4714 -12.1266 -12.1266 -11.6416 -11.6416 5.3190 5.3190 12.4518 12.4518 14.5092 14.5092 14.9388 14.9388 21.1591 21.1591 23.6106 23.6106 23.9620 23.9620 26.2545 26.2545 27.9912 27.9912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 697 PWs) bands (ev): -47.5041 -47.5041 -20.4643 -20.4643 -12.0923 -12.0923 -11.6528 -11.6528 5.2633 5.2633 12.5225 12.5225 14.4907 14.4907 15.0475 15.0475 22.1951 22.1951 22.4366 22.4366 23.6602 23.6602 25.2982 25.2982 28.8327 28.8327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.4899 ( 703 PWs) bands (ev): -47.5023 -47.5023 -20.4693 -20.4693 -12.0755 -12.0755 -11.6935 -11.6935 5.0910 5.0910 12.8622 12.8622 14.7061 14.7061 15.2061 15.2061 20.9079 20.9079 23.4974 23.4974 23.8049 23.8049 24.8921 24.8921 28.2817 28.2817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 699 PWs) bands (ev): -47.4974 -47.4974 -20.4841 -20.4841 -12.0935 -12.0935 -11.7341 -11.7341 4.8718 4.8718 13.3607 13.3607 14.9975 14.9975 15.4865 15.4865 19.6301 19.6301 24.0376 24.0376 24.5647 24.5647 25.3686 25.3686 27.3596 27.3596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 705 PWs) bands (ev): -47.4914 -47.4914 -20.5031 -20.5031 -12.1238 -12.1238 -11.7787 -11.7787 4.7069 4.7069 13.8791 13.8791 15.0452 15.0452 15.8908 15.8908 18.9458 18.9458 24.4712 24.4712 24.8320 24.8320 25.9152 25.9152 26.9568 26.9568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 703 PWs) bands (ev): -47.4865 -47.4865 -20.5181 -20.5181 -12.1260 -12.1260 -11.8425 -11.8425 4.6651 4.6651 14.3187 14.3187 15.0431 15.0431 15.6197 15.6197 19.4217 19.4217 23.7998 23.7998 25.1150 25.1150 25.8233 25.8233 27.0293 27.0293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -47.4847 -47.4847 -20.5241 -20.5241 -12.0982 -12.0982 -11.9020 -11.9020 4.7513 4.7513 14.4759 14.4759 14.7593 14.7593 15.3296 15.3296 20.4624 20.4624 22.7217 22.7217 25.2581 25.2581 25.9462 25.9462 26.6521 26.6521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 702 PWs) bands (ev): -47.4864 -47.4864 -20.5186 -20.5186 -12.1069 -12.1069 -11.8729 -11.8729 4.9195 4.9195 13.8279 13.8279 14.7612 14.7612 15.2519 15.2519 21.5726 21.5726 21.7476 21.7476 25.1423 25.1423 26.3201 26.3201 26.8542 26.8542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6928 0.0000 ( 703 PWs) bands (ev): -47.4913 -47.4913 -20.5046 -20.5046 -12.1418 -12.1418 -11.7729 -11.7729 5.1059 5.1059 13.1580 13.1580 14.7163 14.7163 15.1261 15.1261 20.8223 20.8223 23.0621 23.0621 24.7176 24.7176 26.7381 26.7381 27.6683 27.6683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 699 PWs) bands (ev): -47.4961 -47.4961 -20.4910 -20.4910 -12.1648 -12.1648 -11.6871 -11.6871 5.4383 5.4383 12.3812 12.3812 14.5281 14.5281 14.7517 14.7517 22.1443 22.1443 23.2034 23.2034 23.5826 23.5826 26.7664 26.7664 29.0736 29.0736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.2041 ( 704 PWs) bands (ev): -47.4973 -47.4973 -20.4882 -20.4882 -12.1782 -12.1782 -11.6571 -11.6571 5.5277 5.5277 12.2026 12.2026 14.4597 14.4597 14.6441 14.6441 22.2703 22.2703 22.8447 22.8447 24.2584 24.2584 27.1034 27.1034 28.6978 28.6978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.4491 ( 705 PWs) bands (ev): -47.4932 -47.4932 -20.4989 -20.4989 -12.1325 -12.1325 -11.7606 -11.7606 5.2018 5.2018 12.9110 12.9110 14.6701 14.6701 15.0191 15.0191 21.8358 21.8358 22.4197 22.4197 24.2752 24.2752 25.9772 25.9772 28.5666 28.5666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2936 0.2936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 700 PWs) bands (ev): -47.4894 -47.4894 -20.5091 -20.5091 -12.1101 -12.1101 -11.8273 -11.8273 4.9061 4.9061 13.6916 13.6916 14.8693 14.8693 15.2523 15.2523 20.5590 20.5590 22.9637 22.9637 24.9248 24.9248 25.6136 25.6136 27.7145 27.7145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 703 PWs) bands (ev): -47.4865 -47.4865 -20.5181 -20.5181 -12.1260 -12.1260 -11.8425 -11.8425 4.6651 4.6651 14.3187 14.3187 15.0431 15.0431 15.6197 15.6197 19.4217 19.4217 23.7998 23.7998 25.1150 25.1150 25.8233 25.8233 27.0293 27.0293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 710 PWs) bands (ev): -47.4854 -47.4854 -20.5219 -20.5219 -12.1420 -12.1420 -11.8375 -11.8375 4.5726 4.5726 14.4718 14.4718 15.0894 15.0894 16.0285 16.0285 18.8294 18.8294 24.4775 24.4775 24.8465 24.8465 26.1021 26.1021 26.7305 26.7305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 701 PWs) bands (ev): -47.4890 -47.4890 -20.5114 -20.5114 -12.1414 -12.1414 -11.8024 -11.8024 5.0060 5.0060 13.3991 13.3991 14.8266 14.8266 15.2638 15.2638 20.3832 20.3832 23.8106 23.8106 24.1660 24.1660 26.5719 26.5719 27.7529 27.7529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 703 PWs) bands (ev): -47.4913 -47.4913 -20.5046 -20.5046 -12.1418 -12.1418 -11.7729 -11.7729 5.1059 5.1059 13.1580 13.1580 14.7163 14.7163 15.1261 15.1261 20.8223 20.8223 23.0621 23.0621 24.7176 24.7176 26.7381 26.7381 27.6683 27.6683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 705 PWs) bands (ev): -47.4932 -47.4932 -20.4989 -20.4989 -12.1325 -12.1325 -11.7606 -11.7606 5.2018 5.2018 12.9110 12.9110 14.6701 14.6701 15.0191 15.0191 21.8358 21.8358 22.4197 22.4197 24.2752 24.2752 25.9772 25.9772 28.5666 28.5666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2936 0.2936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351 0.4082 ( 696 PWs) bands (ev): -47.4938 -47.4938 -20.4964 -20.4964 -12.1274 -12.1274 -11.7573 -11.7573 5.2419 5.2419 12.7956 12.7956 14.6562 14.6562 15.0116 15.0116 22.1241 22.1241 23.0147 23.0147 23.2992 23.2992 25.5753 25.5753 29.1688 29.1688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.6351-0.3266 ( 711 PWs) bands (ev): -47.4872 -47.4872 -20.5169 -20.5169 -12.1227 -12.1227 -11.8473 -11.8473 4.9407 4.9407 13.6598 13.6598 14.8350 14.8350 15.2816 15.2816 20.7261 20.7261 22.8244 22.8244 24.8131 24.8131 26.2382 26.2382 27.3504 27.3504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 702 PWs) bands (ev): -47.4864 -47.4864 -20.5186 -20.5186 -12.1069 -12.1069 -11.8729 -11.8729 4.9195 4.9195 13.8279 13.8279 14.7612 14.7612 15.2519 15.2519 21.5726 21.5726 21.7476 21.7476 25.1423 25.1423 26.3201 26.3201 26.8542 26.8542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 21.8238 ev ! total energy = -161.19646062 Ry Harris-Foulkes estimate = -161.19646062 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -4.62502814 Ry hartree contribution = 14.59943954 Ry xc contribution = -46.76366445 Ry ewald contribution = -124.40714822 Ry smearing contrib. (-TS) = -0.00005935 Ry convergence has been achieved in 9 iterations Writing output data file TaN.save init_run : 0.82s CPU 0.93s WALL ( 1 calls) electrons : 20.44s CPU 21.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.64s CPU 0.71s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 17.23s CPU 17.99s WALL ( 9 calls) sum_band : 3.06s CPU 3.13s WALL ( 9 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.00s CPU 0.01s WALL ( 10 calls) newd : 0.14s CPU 0.14s WALL ( 10 calls) mix_rho : 0.00s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.04s WALL ( 2204 calls) cegterg : 16.79s CPU 17.41s WALL ( 1044 calls) Called by sum_band: sum_band:bec : 1.05s CPU 1.11s WALL ( 1044 calls) addusdens : 0.05s CPU 0.05s WALL ( 9 calls) Called by *egterg: h_psi : 9.12s CPU 9.50s WALL ( 3477 calls) s_psi : 0.33s CPU 0.34s WALL ( 3477 calls) g_psi : 0.01s CPU 0.01s WALL ( 2317 calls) cdiaghg : 6.66s CPU 6.88s WALL ( 3361 calls) cegterg:over : 0.37s CPU 0.42s WALL ( 2317 calls) cegterg:upda : 0.26s CPU 0.29s WALL ( 2317 calls) cegterg:last : 0.15s CPU 0.15s WALL ( 1044 calls) cdiaghg:chol : 0.38s CPU 0.37s WALL ( 3361 calls) cdiaghg:inve : 0.08s CPU 0.08s WALL ( 3361 calls) cdiaghg:para : 0.48s CPU 0.50s WALL ( 6722 calls) Called by h_psi: h_psi:vloc : 8.32s CPU 8.66s WALL ( 3477 calls) h_psi:vnl : 0.79s CPU 0.82s WALL ( 3477 calls) add_vuspsi : 0.43s CPU 0.45s WALL ( 3477 calls) General routines calbec : 0.42s CPU 0.49s WALL ( 4521 calls) fft : 0.02s CPU 0.02s WALL ( 294 calls) ffts : 0.00s CPU 0.00s WALL ( 76 calls) fftw : 9.66s CPU 9.89s WALL ( 325540 calls) interpolate : 0.01s CPU 0.01s WALL ( 76 calls) Parallel routines fft_scatter : 5.48s CPU 5.72s WALL ( 325910 calls) PWSCF : 24.02s CPU 27.48s WALL This run was terminated on: 20:56: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=