Program PWSCF v.5.1.1 starts on 27Aug2015 at 2:44:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 15 8 2 285 111 19 Max 16 9 3 291 126 25 Sum 757 421 139 13851 5673 1067 bravais-lattice index = 14 lattice parameter (alat) = 5.8724 a.u. unit-cell volume = 143.1938 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.872365 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 Al read from file: /home/autes/Pseudo/Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: d18dd1d035d87b93e5ebab176be81bd5 Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Al 3.00 26.98150 Al( 1.00) N 5.00 14.00670 N( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 116 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010000 k( 2) = ( 0.0000000 0.0000000 0.1224745), wk = 0.0020000 k( 3) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0020000 k( 4) = ( 0.0000000 0.0000000 0.3674235), wk = 0.0020000 k( 5) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0020000 k( 6) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0010000 k( 7) = ( 0.0000000 0.1154701 -0.0408248), wk = 0.0060000 k( 8) = ( 0.0000000 0.1154701 0.0816497), wk = 0.0060000 k( 9) = ( 0.0000000 0.1154701 0.2041241), wk = 0.0060000 k( 10) = ( 0.0000000 0.1154701 0.3265986), wk = 0.0060000 k( 11) = ( 0.0000000 0.1154701 0.4490731), wk = 0.0060000 k( 12) = ( 0.0000000 0.1154701 -0.6531973), wk = 0.0060000 k( 13) = ( 0.0000000 0.1154701 -0.5307228), wk = 0.0060000 k( 14) = ( 0.0000000 0.1154701 -0.4082483), wk = 0.0060000 k( 15) = ( 0.0000000 0.1154701 -0.2857738), wk = 0.0060000 k( 16) = ( 0.0000000 0.1154701 -0.1632993), wk = 0.0060000 k( 17) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0060000 k( 18) = ( 0.0000000 0.2309401 0.0408248), wk = 0.0060000 k( 19) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0060000 k( 20) = ( 0.0000000 0.2309401 0.2857738), wk = 0.0060000 k( 21) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0060000 k( 22) = ( 0.0000000 0.2309401 -0.6940221), wk = 0.0060000 k( 23) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0060000 k( 24) = ( 0.0000000 0.2309401 -0.4490731), wk = 0.0060000 k( 25) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0060000 k( 26) = ( 0.0000000 0.2309401 -0.2041241), wk = 0.0060000 k( 27) = ( 0.0000000 0.3464102 -0.1224745), wk = 0.0060000 k( 28) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0060000 k( 29) = ( 0.0000000 0.3464102 0.1224745), wk = 0.0060000 k( 30) = ( 0.0000000 0.3464102 0.2449490), wk = 0.0060000 k( 31) = ( 0.0000000 0.3464102 0.3674235), wk = 0.0060000 k( 32) = ( 0.0000000 0.3464102 -0.7348469), wk = 0.0060000 k( 33) = ( 0.0000000 0.3464102 -0.6123724), wk = 0.0060000 k( 34) = ( 0.0000000 0.3464102 -0.4898979), wk = 0.0060000 k( 35) = ( 0.0000000 0.3464102 -0.3674235), wk = 0.0060000 k( 36) = ( 0.0000000 0.3464102 -0.2449490), wk = 0.0060000 k( 37) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0060000 k( 38) = ( 0.0000000 0.4618802 -0.0408248), wk = 0.0060000 k( 39) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0060000 k( 40) = ( 0.0000000 0.4618802 0.2041241), wk = 0.0060000 k( 41) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0060000 k( 42) = ( 0.0000000 0.4618802 -0.7756718), wk = 0.0060000 k( 43) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0060000 k( 44) = ( 0.0000000 0.4618802 -0.5307228), wk = 0.0060000 k( 45) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0060000 k( 46) = ( 0.0000000 0.4618802 -0.2857738), wk = 0.0060000 k( 47) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0030000 k( 48) = ( 0.0000000 -0.5773503 0.3265986), wk = 0.0060000 k( 49) = ( 0.0000000 -0.5773503 0.4490731), wk = 0.0060000 k( 50) = ( 0.0000000 -0.5773503 0.5715476), wk = 0.0060000 k( 51) = ( 0.0000000 -0.5773503 0.6940221), wk = 0.0060000 k( 52) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0030000 k( 53) = ( 0.1000000 0.1732051 -0.1224745), wk = 0.0120000 k( 54) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0060000 k( 55) = ( 0.1000000 0.1732051 0.2449490), wk = 0.0120000 k( 56) = ( 0.1000000 0.1732051 0.3674235), wk = 0.0120000 k( 57) = ( 0.1000000 0.1732051 -0.7348469), wk = 0.0120000 k( 58) = ( 0.1000000 0.1732051 -0.6123724), wk = 0.0060000 k( 59) = ( 0.1000000 0.2886751 -0.1632993), wk = 0.0120000 k( 60) = ( 0.1000000 0.2886751 -0.0408248), wk = 0.0120000 k( 61) = ( 0.1000000 0.2886751 0.0816497), wk = 0.0120000 k( 62) = ( 0.1000000 0.2886751 0.2041241), wk = 0.0120000 k( 63) = ( 0.1000000 0.2886751 0.3265986), wk = 0.0120000 k( 64) = ( 0.1000000 0.2886751 -0.7756718), wk = 0.0120000 k( 65) = ( 0.1000000 0.2886751 -0.6531973), wk = 0.0120000 k( 66) = ( 0.1000000 0.2886751 -0.5307228), wk = 0.0120000 k( 67) = ( 0.1000000 0.2886751 -0.4082483), wk = 0.0120000 k( 68) = ( 0.1000000 0.2886751 -0.2857738), wk = 0.0120000 k( 69) = ( 0.1000000 0.4041452 -0.2041241), wk = 0.0120000 k( 70) = ( 0.1000000 0.4041452 -0.0816497), wk = 0.0120000 k( 71) = ( 0.1000000 0.4041452 0.0408248), wk = 0.0120000 k( 72) = ( 0.1000000 0.4041452 0.1632993), wk = 0.0120000 k( 73) = ( 0.1000000 0.4041452 0.2857738), wk = 0.0120000 k( 74) = ( 0.1000000 0.4041452 -0.8164966), wk = 0.0120000 k( 75) = ( 0.1000000 0.4041452 -0.6940221), wk = 0.0120000 k( 76) = ( 0.1000000 0.4041452 -0.5715476), wk = 0.0120000 k( 77) = ( 0.1000000 0.4041452 -0.4490731), wk = 0.0120000 k( 78) = ( 0.1000000 0.4041452 -0.3265986), wk = 0.0120000 k( 79) = ( 0.1000000 -0.6350853 0.1632993), wk = 0.0120000 k( 80) = ( 0.1000000 -0.6350853 0.2857738), wk = 0.0120000 k( 81) = ( 0.1000000 -0.6350853 0.4082483), wk = 0.0120000 k( 82) = ( 0.1000000 -0.6350853 0.5307228), wk = 0.0120000 k( 83) = ( 0.1000000 -0.6350853 0.6531973), wk = 0.0120000 k( 84) = ( 0.1000000 -0.6350853 -0.4490731), wk = 0.0120000 k( 85) = ( 0.1000000 -0.6350853 -0.3265986), wk = 0.0120000 k( 86) = ( 0.1000000 -0.6350853 -0.2041241), wk = 0.0120000 k( 87) = ( 0.1000000 -0.6350853 -0.0816497), wk = 0.0120000 k( 88) = ( 0.1000000 -0.6350853 0.0408248), wk = 0.0120000 k( 89) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0120000 k( 90) = ( 0.2000000 0.3464102 -0.1224745), wk = 0.0120000 k( 91) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0060000 k( 92) = ( 0.2000000 0.3464102 -0.8573214), wk = 0.0120000 k( 93) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0120000 k( 94) = ( 0.2000000 0.3464102 -0.6123724), wk = 0.0060000 k( 95) = ( 0.2000000 -0.6928203 0.1224745), wk = 0.0120000 k( 96) = ( 0.2000000 -0.6928203 0.2449490), wk = 0.0120000 k( 97) = ( 0.2000000 -0.6928203 0.3674235), wk = 0.0120000 k( 98) = ( 0.2000000 -0.6928203 0.4898979), wk = 0.0120000 k( 99) = ( 0.2000000 -0.6928203 0.6123724), wk = 0.0120000 k( 100) = ( 0.2000000 -0.6928203 -0.4898979), wk = 0.0120000 k( 101) = ( 0.2000000 -0.6928203 -0.3674235), wk = 0.0120000 k( 102) = ( 0.2000000 -0.6928203 -0.2449490), wk = 0.0120000 k( 103) = ( 0.2000000 -0.6928203 -0.1224745), wk = 0.0120000 k( 104) = ( 0.2000000 -0.6928203 0.0000000), wk = 0.0120000 k( 105) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0120000 k( 106) = ( 0.2000000 -0.5773503 0.2041241), wk = 0.0060000 k( 107) = ( 0.2000000 -0.5773503 0.4490731), wk = 0.0120000 k( 108) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0120000 k( 109) = ( 0.2000000 -0.5773503 -0.5307228), wk = 0.0120000 k( 110) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0060000 k( 111) = ( 0.3000000 -0.6350853 0.0408248), wk = 0.0120000 k( 112) = ( 0.3000000 -0.6350853 0.1632993), wk = 0.0120000 k( 113) = ( 0.3000000 -0.6350853 0.2857738), wk = 0.0120000 k( 114) = ( 0.3000000 -0.6350853 0.4082483), wk = 0.0060000 k( 115) = ( 0.3000000 -0.6350853 -0.3265986), wk = 0.0120000 k( 116) = ( 0.3000000 -0.6350853 -0.2041241), wk = 0.0060000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010000 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0020000 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0020000 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0020000 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0020000 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0010000 k( 7) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0060000 k( 8) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0060000 k( 9) = ( 0.0000000 0.1000000 0.2000000), wk = 0.0060000 k( 10) = ( 0.0000000 0.1000000 0.3000000), wk = 0.0060000 k( 11) = ( 0.0000000 0.1000000 0.4000000), wk = 0.0060000 k( 12) = ( 0.0000000 0.1000000 -0.5000000), wk = 0.0060000 k( 13) = ( 0.0000000 0.1000000 -0.4000000), wk = 0.0060000 k( 14) = ( 0.0000000 0.1000000 -0.3000000), wk = 0.0060000 k( 15) = ( 0.0000000 0.1000000 -0.2000000), wk = 0.0060000 k( 16) = ( 0.0000000 0.1000000 -0.1000000), wk = 0.0060000 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0060000 k( 18) = ( 0.0000000 0.2000000 0.1000000), wk = 0.0060000 k( 19) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0060000 k( 20) = ( 0.0000000 0.2000000 0.3000000), wk = 0.0060000 k( 21) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0060000 k( 22) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0060000 k( 23) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0060000 k( 24) = ( 0.0000000 0.2000000 -0.3000000), wk = 0.0060000 k( 25) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0060000 k( 26) = ( 0.0000000 0.2000000 -0.1000000), wk = 0.0060000 k( 27) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0060000 k( 28) = ( 0.0000000 0.3000000 0.1000000), wk = 0.0060000 k( 29) = ( 0.0000000 0.3000000 0.2000000), wk = 0.0060000 k( 30) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0060000 k( 31) = ( 0.0000000 0.3000000 0.4000000), wk = 0.0060000 k( 32) = ( 0.0000000 0.3000000 -0.5000000), wk = 0.0060000 k( 33) = ( 0.0000000 0.3000000 -0.4000000), wk = 0.0060000 k( 34) = ( 0.0000000 0.3000000 -0.3000000), wk = 0.0060000 k( 35) = ( 0.0000000 0.3000000 -0.2000000), wk = 0.0060000 k( 36) = ( 0.0000000 0.3000000 -0.1000000), wk = 0.0060000 k( 37) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0060000 k( 38) = ( 0.0000000 0.4000000 0.1000000), wk = 0.0060000 k( 39) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0060000 k( 40) = ( 0.0000000 0.4000000 0.3000000), wk = 0.0060000 k( 41) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0060000 k( 42) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0060000 k( 43) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0060000 k( 44) = ( 0.0000000 0.4000000 -0.3000000), wk = 0.0060000 k( 45) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0060000 k( 46) = ( 0.0000000 0.4000000 -0.1000000), wk = 0.0060000 k( 47) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0030000 k( 48) = ( 0.0000000 -0.5000000 0.1000000), wk = 0.0060000 k( 49) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0060000 k( 50) = ( 0.0000000 -0.5000000 0.3000000), wk = 0.0060000 k( 51) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0060000 k( 52) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0030000 k( 53) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0120000 k( 54) = ( 0.1000000 0.2000000 0.1000000), wk = 0.0060000 k( 55) = ( 0.1000000 0.2000000 0.3000000), wk = 0.0120000 k( 56) = ( 0.1000000 0.2000000 0.4000000), wk = 0.0120000 k( 57) = ( 0.1000000 0.2000000 -0.5000000), wk = 0.0120000 k( 58) = ( 0.1000000 0.2000000 -0.4000000), wk = 0.0060000 k( 59) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0120000 k( 60) = ( 0.1000000 0.3000000 0.1000000), wk = 0.0120000 k( 61) = ( 0.1000000 0.3000000 0.2000000), wk = 0.0120000 k( 62) = ( 0.1000000 0.3000000 0.3000000), wk = 0.0120000 k( 63) = ( 0.1000000 0.3000000 0.4000000), wk = 0.0120000 k( 64) = ( 0.1000000 0.3000000 -0.5000000), wk = 0.0120000 k( 65) = ( 0.1000000 0.3000000 -0.4000000), wk = 0.0120000 k( 66) = ( 0.1000000 0.3000000 -0.3000000), wk = 0.0120000 k( 67) = ( 0.1000000 0.3000000 -0.2000000), wk = 0.0120000 k( 68) = ( 0.1000000 0.3000000 -0.1000000), wk = 0.0120000 k( 69) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0120000 k( 70) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0120000 k( 71) = ( 0.1000000 0.4000000 0.2000000), wk = 0.0120000 k( 72) = ( 0.1000000 0.4000000 0.3000000), wk = 0.0120000 k( 73) = ( 0.1000000 0.4000000 0.4000000), wk = 0.0120000 k( 74) = ( 0.1000000 0.4000000 -0.5000000), wk = 0.0120000 k( 75) = ( 0.1000000 0.4000000 -0.4000000), wk = 0.0120000 k( 76) = ( 0.1000000 0.4000000 -0.3000000), wk = 0.0120000 k( 77) = ( 0.1000000 0.4000000 -0.2000000), wk = 0.0120000 k( 78) = ( 0.1000000 0.4000000 -0.1000000), wk = 0.0120000 k( 79) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0120000 k( 80) = ( 0.1000000 -0.5000000 0.1000000), wk = 0.0120000 k( 81) = ( 0.1000000 -0.5000000 0.2000000), wk = 0.0120000 k( 82) = ( 0.1000000 -0.5000000 0.3000000), wk = 0.0120000 k( 83) = ( 0.1000000 -0.5000000 0.4000000), wk = 0.0120000 k( 84) = ( 0.1000000 -0.5000000 -0.5000000), wk = 0.0120000 k( 85) = ( 0.1000000 -0.5000000 -0.4000000), wk = 0.0120000 k( 86) = ( 0.1000000 -0.5000000 -0.3000000), wk = 0.0120000 k( 87) = ( 0.1000000 -0.5000000 -0.2000000), wk = 0.0120000 k( 88) = ( 0.1000000 -0.5000000 -0.1000000), wk = 0.0120000 k( 89) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0120000 k( 90) = ( 0.2000000 0.4000000 0.1000000), wk = 0.0120000 k( 91) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0060000 k( 92) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0120000 k( 93) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0120000 k( 94) = ( 0.2000000 0.4000000 -0.3000000), wk = 0.0060000 k( 95) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0120000 k( 96) = ( 0.2000000 -0.5000000 0.1000000), wk = 0.0120000 k( 97) = ( 0.2000000 -0.5000000 0.2000000), wk = 0.0120000 k( 98) = ( 0.2000000 -0.5000000 0.3000000), wk = 0.0120000 k( 99) = ( 0.2000000 -0.5000000 0.4000000), wk = 0.0120000 k( 100) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0120000 k( 101) = ( 0.2000000 -0.5000000 -0.4000000), wk = 0.0120000 k( 102) = ( 0.2000000 -0.5000000 -0.3000000), wk = 0.0120000 k( 103) = ( 0.2000000 -0.5000000 -0.2000000), wk = 0.0120000 k( 104) = ( 0.2000000 -0.5000000 -0.1000000), wk = 0.0120000 k( 105) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0120000 k( 106) = ( 0.2000000 -0.4000000 0.1000000), wk = 0.0060000 k( 107) = ( 0.2000000 -0.4000000 0.3000000), wk = 0.0120000 k( 108) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0120000 k( 109) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0120000 k( 110) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0060000 k( 111) = ( 0.3000000 -0.4000000 0.0000000), wk = 0.0120000 k( 112) = ( 0.3000000 -0.4000000 0.1000000), wk = 0.0120000 k( 113) = ( 0.3000000 -0.4000000 0.2000000), wk = 0.0120000 k( 114) = ( 0.3000000 -0.4000000 0.3000000), wk = 0.0060000 k( 115) = ( 0.3000000 -0.4000000 -0.3000000), wk = 0.0120000 k( 116) = ( 0.3000000 -0.4000000 -0.2000000), wk = 0.0060000 Dense grid: 13851 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 5673 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 30, 16) NL pseudopotentials 0.01 Mb ( 15, 28) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 291) G-vector shells 0.00 Mb ( 129) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.03 Mb ( 30, 64) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.01 Mb ( 28, 2, 16) 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 7.99773, renormalised to 8.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 52.0 secs per-process dynamical memory: 16.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 59.7 secs total energy = -25.63351168 Ry Harris-Foulkes estimate = -25.87010982 Ry estimated scf accuracy < 0.59222476 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.40E-03, avg # of iterations = 1.0 total cpu time spent up to now is 62.1 secs total energy = -25.69565525 Ry Harris-Foulkes estimate = -25.70558805 Ry estimated scf accuracy < 0.03760213 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.70E-04, avg # of iterations = 1.8 total cpu time spent up to now is 64.5 secs total energy = -25.70061573 Ry Harris-Foulkes estimate = -25.70079719 Ry estimated scf accuracy < 0.00715548 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.94E-05, avg # of iterations = 1.1 total cpu time spent up to now is 66.6 secs total energy = -25.70084436 Ry Harris-Foulkes estimate = -25.70084699 Ry estimated scf accuracy < 0.00023148 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 3.2 total cpu time spent up to now is 69.5 secs total energy = -25.70087213 Ry Harris-Foulkes estimate = -25.70087206 Ry estimated scf accuracy < 0.00000679 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.49E-08, avg # of iterations = 2.1 total cpu time spent up to now is 72.1 secs total energy = -25.70087141 Ry Harris-Foulkes estimate = -25.70087921 Ry estimated scf accuracy < 0.00001711 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.49E-08, avg # of iterations = 2.0 total cpu time spent up to now is 74.6 secs total energy = -25.70087473 Ry Harris-Foulkes estimate = -25.70087473 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-10, avg # of iterations = 2.7 total cpu time spent up to now is 77.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 725 PWs) bands (ev): -8.1302 -8.1302 6.7429 6.7429 6.7620 6.7620 6.7620 6.7620 10.7821 10.7821 19.1176 19.1176 19.1678 19.1678 19.1678 19.1678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -7.9869 -7.9869 5.9435 5.9435 6.6977 6.6977 6.7106 6.7106 11.4484 11.4484 18.7609 18.7609 19.2660 19.2660 19.2984 19.2984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 697 PWs) bands (ev): -7.5794 -7.5794 4.3522 4.3522 6.5686 6.5686 6.5822 6.5822 12.5746 12.5746 17.9630 17.9630 19.2121 19.2121 19.2400 19.2400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 700 PWs) bands (ev): -6.9888 -6.9888 2.7289 2.7289 6.4206 6.4206 6.4350 6.4350 13.4190 13.4190 17.2134 17.2134 18.5874 18.5874 18.6082 18.6082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -6.4000 -6.4000 1.4670 1.4670 6.3088 6.3088 6.3237 6.3237 13.8487 13.8487 16.6872 16.6872 18.0081 18.0081 18.0262 18.0262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -6.1337 -6.1337 0.9684 0.9684 6.2678 6.2678 6.2829 6.2829 13.9727 13.9727 16.4903 16.4903 17.7947 17.7947 17.8122 17.8122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -7.9869 -7.9869 5.9435 5.9435 6.6977 6.6977 6.7106 6.7106 11.4484 11.4484 18.7609 18.7609 19.2660 19.2660 19.2984 19.2984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 701 PWs) bands (ev): -7.9393 -7.9393 5.9574 5.9574 6.5463 6.5463 6.5574 6.5574 11.6476 11.6476 18.5313 18.5313 19.4110 19.4110 19.4411 19.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 693 PWs) bands (ev): -7.6202 -7.6200 4.7800 4.7810 6.3478 6.3480 6.4466 6.4489 12.5310 12.5330 17.9393 17.9411 19.0310 19.0333 19.6065 19.6066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -7.0883 -7.0879 3.2638 3.2640 6.1758 6.1760 6.2682 6.2706 13.3800 13.3834 17.1320 17.1395 18.3067 18.3110 19.2755 19.2755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 711 PWs) bands (ev): -6.4870 -6.4861 1.9275 1.9283 6.0264 6.0286 6.0957 6.0959 13.9447 13.9480 16.1871 16.1928 18.3214 18.3241 18.6620 18.6621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -6.0901 -6.0888 1.1758 1.1773 5.8178 5.8195 6.1275 6.1275 14.3404 14.3426 15.5538 15.5575 18.2247 18.2248 18.4493 18.4503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -6.1796 -6.1784 1.3385 1.3401 5.7127 5.7142 6.2607 6.2608 14.4016 14.4043 15.6280 15.6326 18.1566 18.1567 18.4707 18.4718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -6.6832 -6.6824 2.3288 2.3298 5.7541 5.7558 6.4524 6.4525 13.9902 13.9936 16.4689 16.4758 18.3970 18.3999 18.5124 18.5126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 704 PWs) bands (ev): -7.2845 -7.2841 3.7410 3.7412 5.9561 5.9584 6.6358 6.6358 13.2392 13.2423 17.5710 17.5782 18.5005 18.5028 19.1952 19.1952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 698 PWs) bands (ev): -7.7554 -7.7553 5.1183 5.1196 6.3178 6.3205 6.7362 6.7363 12.2211 12.2230 18.3305 18.3311 19.1095 19.1145 19.4579 19.4582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 697 PWs) bands (ev): -7.5794 -7.5794 4.3522 4.3522 6.5686 6.5686 6.5822 6.5822 12.5746 12.5746 17.9630 17.9630 19.2121 19.2121 19.2400 19.2400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 693 PWs) bands (ev): -7.6202 -7.6200 4.7800 4.7810 6.3478 6.3480 6.4466 6.4489 12.5310 12.5330 17.9393 17.9411 19.0310 19.0333 19.6065 19.6066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 693 PWs) bands (ev): -7.3987 -7.3987 4.5581 4.5581 6.0580 6.0580 6.0657 6.0657 12.7411 12.7411 17.3780 17.3780 18.5784 18.5784 20.1228 20.1228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 708 PWs) bands (ev): -6.9570 -6.9566 3.5845 3.5854 5.7788 5.7824 5.8286 5.8287 12.8937 12.8960 17.0279 17.0285 17.8405 17.8423 20.2722 20.2722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -6.4061 -6.4049 2.4919 2.4922 5.3400 5.3441 5.7221 5.7221 13.0517 13.0533 16.6426 16.6428 18.0015 18.0024 19.8640 19.8640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 704 PWs) bands (ev): -5.9620 -5.9599 1.7235 1.7257 4.8662 4.8694 5.7713 5.7713 13.3587 13.3596 16.1633 16.1649 18.6722 18.6739 19.3348 19.3348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.8933 -5.8909 1.6217 1.6250 4.5602 4.5622 5.9619 5.9619 13.9312 13.9347 15.7767 15.7802 18.8223 18.8242 18.9948 18.9949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 697 PWs) bands (ev): -6.2501 -6.2482 2.1964 2.1993 4.5814 4.5830 6.2369 6.2369 14.5631 14.5646 15.6551 15.6554 18.3578 18.3581 18.9509 18.9509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 702 PWs) bands (ev): -6.7953 -6.7942 3.0249 3.0260 5.0806 5.0829 6.4996 6.4997 14.1710 14.1753 16.5770 16.5861 17.9945 17.9979 19.1354 19.1354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 704 PWs) bands (ev): -7.2845 -7.2841 3.7410 3.7412 5.9561 5.9584 6.6358 6.6358 13.2392 13.2423 17.5710 17.5782 18.5005 18.5028 19.1951 19.1952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 700 PWs) bands (ev): -6.9888 -6.9888 2.7289 2.7289 6.4206 6.4206 6.4350 6.4350 13.4190 13.4190 17.2134 17.2134 18.5874 18.5874 18.6082 18.6082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -7.0883 -7.0879 3.2638 3.2640 6.1758 6.1760 6.2682 6.2706 13.3800 13.3834 17.1320 17.1395 18.3067 18.3110 19.2755 19.2755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 708 PWs) bands (ev): -6.9570 -6.9566 3.5845 3.5854 5.7788 5.7824 5.8286 5.8287 12.8937 12.8960 17.0279 17.0285 17.8405 17.8423 20.2722 20.2722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -6.6217 -6.6217 3.2615 3.2615 5.5234 5.5234 5.5277 5.5277 12.0279 12.0279 16.3461 16.3461 18.4450 18.4450 21.0414 21.0414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -6.1719 -6.1710 2.6396 2.6400 5.0665 5.0705 5.3629 5.3629 11.6329 11.6343 16.1838 16.1844 18.7885 18.7895 21.1436 21.1436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -5.7743 -5.7721 2.2310 2.2320 4.2283 4.2334 5.3813 5.3813 11.8679 11.8684 16.5395 16.5400 19.0045 19.0049 20.7253 20.7254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 703 PWs) bands (ev): -5.6346 -5.6315 2.2525 2.2567 3.4695 3.4722 5.5764 5.5764 12.5250 12.5268 16.7468 16.7488 19.1817 19.1846 20.1611 20.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 704 PWs) bands (ev): -5.8353 -5.8324 2.3103 2.3159 3.5484 3.5489 5.8963 5.8963 13.5142 13.5180 16.3963 16.4008 18.7166 18.7194 19.5709 19.5710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 697 PWs) bands (ev): -6.2501 -6.2482 2.1964 2.1993 4.5814 4.5830 6.2369 6.2369 14.5631 14.5646 15.6551 15.6554 18.3578 18.3581 18.9509 18.9509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -6.6832 -6.6824 2.3288 2.3298 5.7541 5.7558 6.4524 6.4525 13.9902 13.9936 16.4689 16.4758 18.3970 18.3999 18.5124 18.5126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -6.4000 -6.4000 1.4670 1.4670 6.3088 6.3088 6.3237 6.3237 13.8487 13.8487 16.6872 16.6872 18.0081 18.0081 18.0262 18.0262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 711 PWs) bands (ev): -6.4870 -6.4861 1.9275 1.9283 6.0264 6.0286 6.0957 6.0959 13.9447 13.9480 16.1871 16.1928 18.3214 18.3241 18.6620 18.6621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -6.4061 -6.4049 2.4919 2.4922 5.3400 5.3441 5.7221 5.7221 13.0517 13.0533 16.6426 16.6428 18.0015 18.0024 19.8640 19.8640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -6.1719 -6.1710 2.6396 2.6400 5.0665 5.0705 5.3629 5.3629 11.6329 11.6343 16.1838 16.1844 18.7885 18.7895 21.1436 21.1436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.8571 -5.8571 2.2904 2.2904 5.1344 5.1344 5.1361 5.1361 10.6372 10.6372 15.5520 15.5520 19.7815 19.7815 21.8827 21.8835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 712 PWs) bands (ev): -5.5933 -5.5919 2.0873 2.0875 4.5955 4.5999 5.0970 5.0970 10.6262 10.6278 15.6908 15.6909 20.0699 20.0700 21.8402 21.8404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.5091 -5.5065 2.3240 2.3251 3.5984 3.6043 5.2568 5.2568 11.3860 11.3865 16.4235 16.4238 19.8681 19.8691 21.2002 21.2004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 703 PWs) bands (ev): -5.6346 -5.6315 2.2525 2.2567 3.4695 3.4722 5.5764 5.5764 12.5250 12.5268 16.7468 16.7488 19.1817 19.1846 20.1611 20.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.8933 -5.8909 1.6217 1.6250 4.5602 4.5622 5.9619 5.9619 13.9312 13.9347 15.7767 15.7802 18.8223 18.8242 18.9948 18.9949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -6.1796 -6.1784 1.3385 1.3401 5.7127 5.7142 6.2607 6.2608 14.4016 14.4043 15.6280 15.6326 18.1566 18.1567 18.4707 18.4718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -6.1337 -6.1337 0.9684 0.9684 6.2678 6.2678 6.2829 6.2829 13.9727 13.9727 16.4903 16.4903 17.7947 17.7947 17.8122 17.8122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -6.0901 -6.0888 1.1758 1.1773 5.8178 5.8195 6.1275 6.1275 14.3404 14.3426 15.5538 15.5575 18.2247 18.2248 18.4493 18.4503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 704 PWs) bands (ev): -5.9620 -5.9599 1.7235 1.7257 4.8662 4.8694 5.7713 5.7713 13.3587 13.3596 16.1633 16.1649 18.6722 18.6739 19.3348 19.3348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -5.7743 -5.7721 2.2310 2.2320 4.2283 4.2334 5.3813 5.3813 11.8679 11.8684 16.5395 16.5400 19.0045 19.0049 20.7253 20.7254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 712 PWs) bands (ev): -5.5933 -5.5919 2.0873 2.0875 4.5955 4.5999 5.0970 5.0970 10.6262 10.6278 15.6908 15.6909 20.0699 20.0700 21.8402 21.8404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.5153 -5.5153 1.9037 1.9037 4.9948 4.9948 4.9948 4.9948 10.0674 10.0674 15.2774 15.2774 20.4580 20.4580 22.2464 22.2464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -7.6202 -7.6200 4.7800 4.7810 6.3478 6.3480 6.4466 6.4489 12.5310 12.5330 17.9393 17.9411 19.0310 19.0333 19.6065 19.6066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 698 PWs) bands (ev): -7.7554 -7.7553 5.1183 5.1196 6.3178 6.3205 6.7362 6.7363 12.2211 12.2230 18.3305 18.3311 19.1095 19.1145 19.4579 19.4582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 697 PWs) bands (ev): -7.2380 -7.2375 3.9360 3.9368 5.7647 5.7676 6.3932 6.3962 13.1947 13.1983 17.4883 17.4967 18.0157 18.0187 19.8143 19.8310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 708 PWs) bands (ev): -6.6915 -6.6904 2.8181 2.8191 5.3030 5.3055 6.2123 6.2157 13.7774 13.7809 16.6076 16.6137 17.8926 17.8950 19.4161 19.4255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -6.1593 -6.1575 1.8288 1.8310 5.0806 5.0836 5.9858 5.9898 14.1221 14.1227 15.7499 15.7521 18.4402 18.4419 18.9911 18.9980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 710 PWs) bands (ev): -5.9241 -5.9219 1.4232 1.4259 5.0224 5.0259 5.8825 5.8870 14.2709 14.2743 15.3805 15.3852 18.7166 18.7230 18.8586 18.8691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -7.0883 -7.0879 3.2638 3.2640 6.1758 6.1760 6.2682 6.2706 13.3800 13.3834 17.1320 17.1395 18.3067 18.3110 19.2755 19.2755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 704 PWs) bands (ev): -7.2845 -7.2841 3.7410 3.7412 5.9561 5.9584 6.6358 6.6358 13.2392 13.2423 17.5710 17.5782 18.5005 18.5028 19.1951 19.1952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 697 PWs) bands (ev): -7.2380 -7.2375 3.9360 3.9368 5.7647 5.7676 6.3932 6.3962 13.1947 13.1983 17.4883 17.4967 18.0157 18.0187 19.8143 19.8310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 708 PWs) bands (ev): -6.9570 -6.9566 3.5845 3.5854 5.7788 5.7824 5.8286 5.8287 12.8937 12.8960 17.0279 17.0285 17.8405 17.8423 20.2722 20.2722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -6.5051 -6.5041 2.9562 2.9571 5.1666 5.1688 5.6824 5.6873 12.6627 12.6648 16.8533 16.8548 17.7383 17.7411 20.4890 20.5053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -6.0212 -6.0193 2.3391 2.3410 4.5880 4.5916 5.4234 5.4290 12.7517 12.7524 16.8377 16.8407 17.9587 17.9601 20.1907 20.2013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -5.7266 -5.7237 2.0061 2.0096 4.0979 4.1012 5.3796 5.3848 13.0809 13.0828 16.5454 16.5506 18.6658 18.6673 19.7796 19.7887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -5.8046 -5.8018 2.1177 2.1221 3.9304 3.9321 5.5956 5.6000 13.5563 13.5597 16.3262 16.3333 18.5440 18.5459 19.5999 19.6071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 705 PWs) bands (ev): -6.2003 -6.1983 2.4567 2.4597 4.3629 4.3643 5.9393 5.9431 13.9285 13.9296 16.3221 16.3262 17.9058 17.9067 19.5642 19.5719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 708 PWs) bands (ev): -6.6915 -6.6904 2.8181 2.8191 5.3030 5.3055 6.2123 6.2157 13.7774 13.7809 16.6076 16.6137 17.8926 17.8950 19.4161 19.4255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 711 PWs) bands (ev): -6.4870 -6.4861 1.9275 1.9283 6.0264 6.0286 6.0957 6.0959 13.9447 13.9480 16.1871 16.1928 18.3214 18.3241 18.6620 18.6621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -6.6832 -6.6824 2.3288 2.3298 5.7541 5.7558 6.4524 6.4525 13.9902 13.9936 16.4689 16.4758 18.3970 18.3999 18.5124 18.5126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 708 PWs) bands (ev): -6.6915 -6.6904 2.8181 2.8191 5.3030 5.3055 6.2123 6.2157 13.7774 13.7809 16.6076 16.6137 17.8926 17.8950 19.4161 19.4255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -6.5051 -6.5041 2.9562 2.9571 5.1666 5.1688 5.6824 5.6873 12.6627 12.6648 16.8533 16.8548 17.7383 17.7411 20.4891 20.5053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -6.1719 -6.1710 2.6396 2.6400 5.0665 5.0705 5.3629 5.3629 11.6329 11.6343 16.1838 16.1844 18.7885 18.7895 21.1436 21.1436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 703 PWs) bands (ev): -5.8030 -5.8013 2.3312 2.3322 4.7350 4.7362 4.9568 4.9628 11.4068 11.4086 16.1926 16.1932 19.1446 19.1454 21.0721 21.0846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.5586 -5.5558 2.3691 2.3710 3.8387 3.8436 4.8939 4.8989 11.8803 11.8811 16.7479 16.7488 19.1926 19.1950 20.3349 20.3452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.5632 -5.5599 2.7056 2.7127 3.0601 3.0616 5.1647 5.1692 12.6602 12.6620 16.9920 16.9964 19.0631 19.0660 19.7509 19.7609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -5.8046 -5.8018 2.1177 2.1221 3.9304 3.9321 5.5956 5.6000 13.5563 13.5597 16.3262 16.3333 18.5440 18.5459 19.5999 19.6071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -6.1593 -6.1575 1.8288 1.8310 5.0806 5.0836 5.9858 5.9898 14.1221 14.1227 15.7499 15.7521 18.4402 18.4419 18.9911 18.9980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -6.0901 -6.0888 1.1758 1.1773 5.8178 5.8195 6.1275 6.1275 14.3404 14.3426 15.5538 15.5575 18.2247 18.2248 18.4493 18.4503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -6.1796 -6.1784 1.3385 1.3401 5.7127 5.7142 6.2607 6.2608 14.4016 14.4043 15.6280 15.6326 18.1566 18.1567 18.4707 18.4718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -6.1593 -6.1575 1.8288 1.8310 5.0806 5.0836 5.9858 5.9898 14.1221 14.1227 15.7499 15.7521 18.4402 18.4419 18.9911 18.9980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -6.0212 -6.0193 2.3391 2.3410 4.5880 4.5916 5.4234 5.4290 12.7517 12.7524 16.8377 16.8407 17.9587 17.9601 20.1907 20.2013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 703 PWs) bands (ev): -5.8030 -5.8013 2.3312 2.3322 4.7350 4.7362 4.9568 4.9628 11.4068 11.4086 16.1926 16.1932 19.1446 19.1454 21.0721 21.0846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 712 PWs) bands (ev): -5.5933 -5.5919 2.0873 2.0875 4.5955 4.5999 5.0970 5.0970 10.6262 10.6278 15.6908 15.6909 20.0699 20.0700 21.8402 21.8404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.4979 -5.4958 2.1181 2.1186 4.5822 4.5829 4.6290 4.6360 10.9068 10.9088 15.9592 15.9594 20.1263 20.1268 20.9931 21.0045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.5586 -5.5558 2.3691 2.3710 3.8387 3.8436 4.8939 4.8989 11.8803 11.8811 16.7479 16.7488 19.1926 19.1950 20.3349 20.3452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -5.7266 -5.7237 2.0061 2.0096 4.0979 4.1012 5.3796 5.3848 13.0809 13.0828 16.5454 16.5506 18.6658 18.6673 19.7796 19.7887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 710 PWs) bands (ev): -5.9241 -5.9219 1.4232 1.4259 5.0224 5.0259 5.8825 5.8870 14.2709 14.2743 15.3805 15.3852 18.7166 18.7230 18.8586 18.8691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 698 PWs) bands (ev): -6.4061 -6.4049 2.4919 2.4922 5.3400 5.3441 5.7221 5.7221 13.0517 13.0533 16.6426 16.6428 18.0015 18.0024 19.8640 19.8640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 708 PWs) bands (ev): -6.6915 -6.6904 2.8181 2.8191 5.3030 5.3055 6.2123 6.2157 13.7774 13.7809 16.6076 16.6137 17.8926 17.8950 19.4161 19.4255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -6.7953 -6.7942 3.0249 3.0260 5.0806 5.0829 6.4996 6.4997 14.1710 14.1753 16.5770 16.5861 17.9945 17.9979 19.1354 19.1354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -6.0212 -6.0193 2.3391 2.3410 4.5880 4.5916 5.4234 5.4290 12.7517 12.7524 16.8377 16.8407 17.9587 17.9601 20.1907 20.2013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.6773 -5.6744 2.4443 2.4483 3.8585 3.8593 4.8901 4.8971 12.8399 12.8411 17.3924 17.4038 17.8022 17.8059 20.0007 20.0093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -5.5366 -5.5332 2.6279 2.6329 3.4612 3.4635 4.6276 4.6351 12.9151 12.9174 17.3469 17.3564 18.5035 18.5050 19.4231 19.4317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 704 PWs) bands (ev): -5.9620 -5.9599 1.7235 1.7257 4.8662 4.8694 5.7713 5.7713 13.3587 13.3596 16.1633 16.1649 18.6722 18.6739 19.3348 19.3348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -6.1593 -6.1575 1.8288 1.8310 5.0806 5.0836 5.9858 5.9898 14.1221 14.1227 15.7499 15.7521 18.4402 18.4419 18.9911 18.9980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -6.2501 -6.2482 2.1964 2.1993 4.5814 4.5830 6.2369 6.2369 14.5631 14.5646 15.6551 15.6554 18.3578 18.3581 18.9509 18.9509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -6.2003 -6.1983 2.4567 2.4597 4.3629 4.3643 5.9393 5.9431 13.9285 13.9296 16.3221 16.3262 17.9058 17.9067 19.5642 19.5719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -6.0212 -6.0193 2.3391 2.3410 4.5880 4.5916 5.4234 5.4290 12.7517 12.7524 16.8377 16.8407 17.9587 17.9601 20.1907 20.2013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -5.7743 -5.7721 2.2310 2.2320 4.2283 4.2334 5.3813 5.3813 11.8679 11.8684 16.5395 16.5400 19.0045 19.0049 20.7253 20.7254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.5586 -5.5558 2.3691 2.3710 3.8387 3.8436 4.8939 4.8989 11.8803 11.8811 16.7479 16.7488 19.1926 19.1950 20.3349 20.3452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.4681 -5.4647 2.7141 2.7162 3.6958 3.6984 4.1582 4.1681 12.4419 12.4427 17.4977 17.4989 18.9457 18.9634 19.1614 19.1649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -5.5366 -5.5332 2.6279 2.6329 3.4612 3.4635 4.6276 4.6351 12.9151 12.9174 17.3469 17.3564 18.5035 18.5050 19.4231 19.4317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -5.7266 -5.7237 2.0061 2.0096 4.0979 4.1012 5.3796 5.3848 13.0809 13.0828 16.5454 16.5506 18.6658 18.6673 19.7796 19.7887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.8933 -5.8909 1.6217 1.6250 4.5602 4.5622 5.9619 5.9619 13.9312 13.9347 15.7767 15.7802 18.8223 18.8242 18.9948 18.9949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 710 PWs) bands (ev): -5.9241 -5.9219 1.4232 1.4259 5.0224 5.0259 5.8825 5.8870 14.2709 14.2743 15.3805 15.3852 18.7166 18.7230 18.8586 18.8691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -5.8046 -5.8018 2.1177 2.1221 3.9304 3.9321 5.5956 5.6000 13.5563 13.5597 16.3262 16.3333 18.5440 18.5459 19.5999 19.6071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.6773 -5.6744 2.4443 2.4483 3.8585 3.8593 4.8901 4.8971 12.8399 12.8411 17.3924 17.4038 17.8022 17.8059 20.0007 20.0093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.5586 -5.5558 2.3691 2.3710 3.8387 3.8436 4.8939 4.8989 11.8803 11.8811 16.7479 16.7488 19.1926 19.1950 20.3349 20.3452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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): -5.5091 -5.5065 2.3240 2.3251 3.5984 3.6043 5.2568 5.2568 11.3860 11.3865 16.4235 16.4238 19.8681 19.8691 21.2002 21.2004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 703 PWs) bands (ev): -5.6346 -5.6315 2.2525 2.2567 3.4695 3.4722 5.5764 5.5764 12.5250 12.5268 16.7468 16.7488 19.1817 19.1846 20.1611 20.1612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -5.7266 -5.7237 2.0061 2.0096 4.0979 4.1012 5.3796 5.3848 13.0809 13.0828 16.5454 16.5506 18.6658 18.6673 19.7796 19.7887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 707 PWs) bands (ev): -5.8046 -5.8018 2.1177 2.1221 3.9304 3.9321 5.5956 5.6000 13.5563 13.5597 16.3262 16.3333 18.5440 18.5459 19.5999 19.6071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 704 PWs) bands (ev): -5.8353 -5.8324 2.3103 2.3159 3.5484 3.5489 5.8963 5.8963 13.5142 13.5180 16.3963 16.4008 18.7166 18.7194 19.5709 19.5710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 711 PWs) bands (ev): -5.5632 -5.5599 2.7056 2.7127 3.0601 3.0616 5.1647 5.1692 12.6602 12.6620 16.9920 16.9964 19.0631 19.0660 19.7509 19.7609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 706 PWs) bands (ev): -5.5366 -5.5332 2.6279 2.6329 3.4612 3.4635 4.6276 4.6351 12.9151 12.9174 17.3469 17.3564 18.5035 18.5050 19.4231 19.4317 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 7.0581 ev ! total energy = -25.70087474 Ry Harris-Foulkes estimate = -25.70087474 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1.18569471 Ry hartree contribution = 5.69715645 Ry xc contribution = -8.54488526 Ry ewald contribution = -21.66745122 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file AlN.save init_run : 4.09s CPU 21.91s WALL ( 1 calls) electrons : 22.36s CPU 25.64s WALL ( 1 calls) Called by init_run: wfcinit : 1.79s CPU 3.75s WALL ( 1 calls) potinit : 0.56s CPU 2.27s WALL ( 1 calls) Called by electrons: c_bands : 18.15s CPU 18.74s WALL ( 8 calls) sum_band : 2.98s CPU 3.56s WALL ( 8 calls) v_of_rho : 0.12s CPU 1.33s WALL ( 9 calls) v_h : 0.04s CPU 0.07s WALL ( 9 calls) v_xc : 0.08s CPU 0.81s WALL ( 9 calls) newd : 0.34s CPU 1.31s WALL ( 9 calls) mix_rho : 0.39s CPU 1.41s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.04s WALL ( 1972 calls) cegterg : 17.06s CPU 17.78s WALL ( 928 calls) Called by sum_band: sum_band:bec : 0.02s CPU 0.12s WALL ( 928 calls) addusdens : 0.08s CPU 0.08s WALL ( 8 calls) Called by *egterg: h_psi : 12.59s CPU 13.27s WALL ( 3075 calls) s_psi : 0.12s CPU 0.30s WALL ( 3075 calls) g_psi : 0.01s CPU 0.01s WALL ( 2031 calls) cdiaghg : 2.10s CPU 2.71s WALL ( 2959 calls) cegterg:over : 1.07s CPU 0.92s WALL ( 2031 calls) cegterg:upda : 0.03s CPU 0.06s WALL ( 2031 calls) cegterg:last : 0.02s CPU 0.03s WALL ( 928 calls) Called by h_psi: h_psi:vloc : 10.10s CPU 11.35s WALL ( 3075 calls) h_psi:vnl : 2.48s CPU 1.91s WALL ( 3075 calls) add_vuspsi : 0.07s CPU 0.29s WALL ( 3075 calls) General routines calbec : 3.01s CPU 1.85s WALL ( 4003 calls) fft : 0.89s CPU 2.15s WALL ( 263 calls) ffts : 0.07s CPU 0.13s WALL ( 68 calls) fftw : 11.62s CPU 12.94s WALL ( 182064 calls) interpolate : 0.24s CPU 0.36s WALL ( 68 calls) Parallel routines fft_scatter : 9.49s CPU 10.06s WALL ( 182395 calls) PWSCF : 0m31.69s CPU 1m23.43s WALL This run was terminated on: 2:45:32 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=