Program PWSCF v.5.1.1 starts on 27Aug2015 at 3:27: 9 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 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 17 9 3 324 121 22 Max 18 10 4 328 128 25 Sum 823 433 151 15593 5961 1139 bravais-lattice index = 14 lattice parameter (alat) = 6.0532 a.u. unit-cell volume = 156.8307 (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 = 43.0000 Ry charge density cutoff = 325.0000 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)= 6.053158 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 B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 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 P read from file: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa 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 1147 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 B 3.00 10.81100 B( 1.00) P 5.00 30.97380 P( 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: 15593 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 5961 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 36, 16) NL pseudopotentials 0.01 Mb ( 18, 28) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 325) G-vector shells 0.00 Mb ( 150) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 36, 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) Initial potential from superposition of free atoms starting charge 7.99956, renormalised to 8.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 37.1 secs per-process dynamical memory: 16.6 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 43.5 secs total energy = -20.41863536 Ry Harris-Foulkes estimate = -20.46885690 Ry estimated scf accuracy < 0.16542166 Ry iteration # 2 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-03, avg # of iterations = 1.0 total cpu time spent up to now is 46.0 secs total energy = -20.41580555 Ry Harris-Foulkes estimate = -20.42806681 Ry estimated scf accuracy < 0.03687687 Ry iteration # 3 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.61E-04, avg # of iterations = 1.1 total cpu time spent up to now is 48.2 secs total energy = -20.41886878 Ry Harris-Foulkes estimate = -20.41967404 Ry estimated scf accuracy < 0.00442679 Ry iteration # 4 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.53E-05, avg # of iterations = 2.1 total cpu time spent up to now is 50.6 secs total energy = -20.41923314 Ry Harris-Foulkes estimate = -20.41926840 Ry estimated scf accuracy < 0.00009531 Ry iteration # 5 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 3.8 total cpu time spent up to now is 54.3 secs total energy = -20.41926545 Ry Harris-Foulkes estimate = -20.41925965 Ry estimated scf accuracy < 0.00002757 Ry iteration # 6 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.45E-07, avg # of iterations = 1.0 total cpu time spent up to now is 56.4 secs total energy = -20.41926804 Ry Harris-Foulkes estimate = -20.41926785 Ry estimated scf accuracy < 0.00000085 Ry iteration # 7 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 1.3 total cpu time spent up to now is 58.5 secs total energy = -20.41926820 Ry Harris-Foulkes estimate = -20.41926812 Ry estimated scf accuracy < 0.00000025 Ry iteration # 8 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.08E-09, avg # of iterations = 2.0 total cpu time spent up to now is 61.7 secs total energy = -20.41926834 Ry Harris-Foulkes estimate = -20.41926831 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 1.1 total cpu time spent up to now is 65.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 725 PWs) bands (ev): -6.2115 -6.2115 9.2863 9.2863 9.3274 9.3274 9.3274 9.3274 12.6965 12.6965 12.7423 12.7423 12.7423 12.7423 16.7516 16.7516 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 ( 737 PWs) bands (ev): -6.0304 -6.0304 8.0043 8.0043 9.0028 9.0028 9.0304 9.0304 13.1161 13.1161 13.1525 13.1525 13.1741 13.1741 17.2726 17.2726 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 ( 751 PWs) bands (ev): -5.4941 -5.4941 5.6502 5.6502 8.4388 8.4388 8.4674 8.4674 13.3697 13.3697 13.8453 13.8453 13.8732 13.8732 18.4427 18.4427 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 ( 757 PWs) bands (ev): -4.6320 -4.6320 3.2774 3.2774 7.9456 7.9456 7.9750 7.9750 13.2786 13.2786 14.1732 14.1732 14.1968 14.1968 19.3412 19.3412 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 ( 763 PWs) bands (ev): -3.5566 -3.5566 1.2434 1.2434 7.6328 7.6328 7.6628 7.6628 13.1646 13.1646 14.1010 14.1010 14.1206 14.1206 19.5110 19.5110 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 ( 754 PWs) bands (ev): -2.8627 -2.8627 0.2232 0.2232 7.5273 7.5273 7.5574 7.5574 13.1206 13.1206 14.0248 14.0248 14.0431 14.0431 19.4694 19.4694 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 ( 737 PWs) bands (ev): -6.0304 -6.0304 8.0043 8.0043 9.0028 9.0028 9.0304 9.0304 13.1161 13.1161 13.1525 13.1525 13.1741 13.1741 17.2726 17.2726 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 ( 737 PWs) bands (ev): -5.9700 -5.9700 8.4457 8.4457 8.4762 8.4762 8.5283 8.5283 12.2926 12.2926 13.8290 13.8290 13.8574 13.8574 17.1070 17.1070 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 ( 752 PWs) bands (ev): -5.5514 -5.5514 6.4593 6.4646 7.8283 7.8287 8.2966 8.3065 12.4549 12.4615 14.4612 14.4614 14.7498 14.7499 17.0058 17.0061 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 ( 752 PWs) bands (ev): -4.7945 -4.7945 4.1228 4.1256 7.3626 7.3629 7.7183 7.7257 12.9450 12.9496 14.5860 14.5862 15.2047 15.2047 17.1711 17.1755 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 ( 750 PWs) bands (ev): -3.7691 -3.7689 1.9740 1.9757 7.1299 7.1356 7.1602 7.1603 13.0918 13.0927 14.5251 14.5262 15.0553 15.0553 18.3006 18.3090 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 ( 747 PWs) bands (ev): -2.8152 -2.8149 0.4913 0.4924 6.7232 6.7279 7.1905 7.1906 13.1682 13.1700 14.4608 14.4636 14.7222 14.7223 19.5427 19.5514 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 ( 755 PWs) bands (ev): -3.0713 -3.0710 0.8559 0.8571 6.5196 6.5240 7.4777 7.4778 13.3752 13.3785 14.4774 14.4783 14.5267 14.5295 19.7095 19.7168 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 ( 754 PWs) bands (ev): -4.1329 -4.1327 2.6550 2.6572 6.5703 6.5756 7.9637 7.9637 13.6478 13.6513 14.2851 14.2853 14.7139 14.7183 18.9006 18.9074 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 ( 757 PWs) bands (ev): -5.0832 -5.0831 4.8972 4.9023 6.8995 6.9079 8.5585 8.5586 13.8056 13.8096 13.8420 13.8434 14.6751 14.6818 18.0287 18.0309 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 ( 747 PWs) bands (ev): -5.7307 -5.7306 7.0279 7.0433 7.6462 7.6650 9.0444 9.0445 13.2078 13.2080 13.5559 13.5590 14.0750 14.0773 17.6695 17.6718 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 ( 751 PWs) bands (ev): -5.4941 -5.4941 5.6502 5.6502 8.4388 8.4388 8.4674 8.4674 13.3697 13.3697 13.8453 13.8453 13.8732 13.8732 18.4427 18.4427 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 ( 752 PWs) bands (ev): -5.5514 -5.5514 6.4593 6.4646 7.8283 7.8287 8.2966 8.3065 12.4549 12.4615 14.4612 14.4614 14.7498 14.7499 17.0058 17.0061 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 ( 745 PWs) bands (ev): -5.2525 -5.2525 6.6966 6.6966 7.1279 7.1279 7.1528 7.1528 11.4930 11.4930 15.4481 15.4481 15.9212 15.9212 15.9485 15.9485 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 ( 742 PWs) bands (ev): -4.6101 -4.6101 4.8955 4.9038 6.6197 6.6318 6.6515 6.6531 11.6772 11.6819 14.7168 14.7184 16.5830 16.5856 16.7638 16.7640 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 ( 750 PWs) bands (ev): -3.6709 -3.6707 2.8686 2.8739 5.8705 5.8817 6.4023 6.4026 12.0978 12.0991 15.3651 15.3684 16.6305 16.6378 16.8173 16.8177 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 ( 744 PWs) bands (ev): -2.6305 -2.6300 1.1869 1.1905 5.1866 5.1953 6.4634 6.4635 12.2950 12.2968 16.3754 16.3757 16.4261 16.4262 17.3809 17.3944 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 ( 747 PWs) bands (ev): -2.3963 -2.3957 0.8726 0.8761 4.7414 4.7494 6.8059 6.8059 12.6456 12.6492 15.9730 15.9732 16.3214 16.3258 19.5132 19.5223 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 ( 751 PWs) bands (ev): -3.3330 -3.3325 2.2916 2.2977 4.6188 4.6290 7.3793 7.3793 13.2137 13.2189 15.4665 15.4667 16.2492 16.2557 18.6935 18.6995 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 ( 746 PWs) bands (ev): -4.3392 -4.3389 4.0335 4.0476 5.1030 5.1208 8.0606 8.0606 13.7992 13.8059 14.6491 14.6493 15.7166 15.7267 17.6870 17.6911 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 ( 757 PWs) bands (ev): -5.0832 -5.0831 4.8972 4.9023 6.8995 6.9079 8.5585 8.5586 13.8056 13.8096 13.8420 13.8434 14.6751 14.6818 18.0287 18.0309 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 ( 757 PWs) bands (ev): -4.6320 -4.6320 3.2774 3.2774 7.9456 7.9456 7.9750 7.9750 13.2786 13.2786 14.1732 14.1732 14.1968 14.1968 19.3412 19.3412 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 ( 752 PWs) bands (ev): -4.7945 -4.7945 4.1228 4.1256 7.3626 7.3629 7.7183 7.7257 12.9450 12.9496 14.5860 14.5862 15.2047 15.2047 17.1711 17.1755 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 ( 742 PWs) bands (ev): -4.6101 -4.6101 4.8955 4.9038 6.6197 6.6318 6.6515 6.6531 11.6772 11.6819 14.7168 14.7184 16.5830 16.5856 16.7638 16.7640 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 ( 745 PWs) bands (ev): -4.0858 -4.0858 4.4653 4.4653 6.0549 6.0549 6.0802 6.0802 10.8382 10.8382 13.2224 13.2224 18.1964 18.1964 18.2227 18.2227 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 ( 752 PWs) bands (ev): -3.2558 -3.2556 3.1257 3.1327 5.2282 5.2403 5.7707 5.7710 11.1239 11.1266 12.9355 12.9377 18.8112 18.8177 18.8381 18.8386 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 ( 746 PWs) bands (ev): -2.2489 -2.2485 1.7823 1.7909 4.0981 4.1122 5.7789 5.7790 11.4535 11.4543 14.3545 14.3597 18.5961 18.5966 18.8262 18.8365 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 ( 741 PWs) bands (ev): -1.6806 -1.6801 1.1519 1.1622 3.2975 3.3127 6.0891 6.0891 11.8067 11.8092 16.7244 16.7276 17.9897 17.9899 18.6989 18.7149 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 ( 740 PWs) bands (ev): -2.3477 -2.3470 1.8665 1.8809 3.2206 3.2397 6.6602 6.6603 12.4254 12.4293 16.9665 16.9667 18.0877 18.0955 18.8537 18.8589 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 ( 751 PWs) bands (ev): -3.3330 -3.3325 2.2916 2.2977 4.6188 4.6290 7.3793 7.3793 13.2137 13.2189 15.4665 15.4667 16.2492 16.2557 18.6935 18.6995 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 ( 754 PWs) bands (ev): -4.1329 -4.1327 2.6550 2.6572 6.5703 6.5756 7.9637 7.9637 13.6478 13.6513 14.2851 14.2853 14.7139 14.7183 18.9006 18.9074 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 ( 763 PWs) bands (ev): -3.5566 -3.5566 1.2434 1.2434 7.6328 7.6328 7.6628 7.6628 13.1646 13.1646 14.1010 14.1010 14.1206 14.1206 19.5110 19.5110 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 ( 750 PWs) bands (ev): -3.7691 -3.7689 1.9740 1.9757 7.1299 7.1356 7.1602 7.1603 13.0918 13.0927 14.5251 14.5262 15.0553 15.0553 18.3006 18.3090 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 ( 750 PWs) bands (ev): -3.6709 -3.6707 2.8686 2.8739 5.8705 5.8817 6.4023 6.4026 12.0978 12.0991 15.3651 15.3684 16.6305 16.6378 16.8173 16.8177 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 ( 752 PWs) bands (ev): -3.2558 -3.2556 3.1257 3.1327 5.2282 5.2403 5.7707 5.7710 11.1239 11.1266 12.9355 12.9377 18.8112 18.8177 18.8381 18.8386 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 ( 749 PWs) bands (ev): -2.5530 -2.5530 2.1852 2.1852 5.3819 5.3819 5.4073 5.4073 10.5507 10.5507 11.6762 11.6762 20.3334 20.3334 20.3578 20.3578 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 ( 745 PWs) bands (ev): -1.6962 -1.6961 1.2272 1.2316 4.5748 4.5837 5.3240 5.3241 10.8973 10.8980 11.9726 11.9761 20.6157 20.6166 20.7673 20.7785 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 ( 746 PWs) bands (ev): -1.2451 -1.2449 0.9637 0.9739 3.3980 3.4129 5.5650 5.5650 11.2190 11.2203 14.0323 14.0378 19.7783 19.7786 20.4164 20.4401 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 ( 741 PWs) bands (ev): -1.6806 -1.6801 1.1519 1.1622 3.2975 3.3127 6.0891 6.0891 11.8067 11.8092 16.7244 16.7276 17.9897 17.9899 18.6989 18.7149 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 ( 747 PWs) bands (ev): -2.3963 -2.3956 0.8726 0.8761 4.7414 4.7494 6.8059 6.8059 12.6456 12.6492 15.9730 15.9732 16.3214 16.3258 19.5132 19.5223 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 ( 755 PWs) bands (ev): -3.0713 -3.0710 0.8559 0.8571 6.5196 6.5240 7.4777 7.4778 13.3752 13.3785 14.4774 14.4783 14.5267 14.5295 19.7095 19.7168 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 ( 754 PWs) bands (ev): -2.8627 -2.8627 0.2232 0.2232 7.5273 7.5273 7.5574 7.5574 13.1206 13.1206 14.0248 14.0248 14.0431 14.0431 19.4694 19.4694 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 ( 747 PWs) bands (ev): -2.8152 -2.8149 0.4913 0.4924 6.7232 6.7279 7.1905 7.1906 13.1682 13.1700 14.4608 14.4636 14.7222 14.7223 19.5427 19.5514 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 ( 744 PWs) bands (ev): -2.6305 -2.6300 1.1869 1.1905 5.1866 5.1953 6.4634 6.4635 12.2950 12.2968 16.3754 16.3757 16.4261 16.4262 17.3809 17.3944 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 ( 746 PWs) bands (ev): -2.2489 -2.2485 1.7823 1.7909 4.0981 4.1122 5.7789 5.7790 11.4535 11.4543 14.3545 14.3597 18.5961 18.5966 18.8262 18.8365 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 ( 745 PWs) bands (ev): -1.6962 -1.6961 1.2272 1.2316 4.5748 4.5837 5.3240 5.3241 10.8973 10.8980 11.9726 11.9761 20.6157 20.6166 20.7673 20.7785 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 ( 740 PWs) bands (ev): -1.3225 -1.3225 0.6854 0.6854 5.1538 5.1538 5.1791 5.1791 10.6421 10.6421 10.9701 10.9701 21.4573 21.4573 21.4799 21.4799 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 ( 752 PWs) bands (ev): -5.5514 -5.5514 6.4593 6.4646 7.8283 7.8287 8.2966 8.3065 12.4549 12.4615 14.4612 14.4614 14.7498 14.7499 17.0058 17.0061 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 ( 747 PWs) bands (ev): -5.7307 -5.7306 7.0279 7.0433 7.6462 7.6650 9.0444 9.0445 13.2078 13.2080 13.5559 13.5590 14.0750 14.0773 17.6695 17.6718 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 ( 752 PWs) bands (ev): -5.0210 -5.0209 5.4544 5.4688 6.3575 6.3768 7.9903 8.0020 12.6090 12.6168 15.0079 15.0292 15.7398 15.7644 16.1968 16.1973 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 ( 754 PWs) bands (ev): -4.1697 -4.1695 3.5136 3.5199 5.6916 5.7030 7.4121 7.4229 13.1919 13.1972 14.8495 14.8692 16.2194 16.2308 16.6047 16.6190 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 ( 752 PWs) bands (ev): -3.1112 -3.1108 1.5954 1.5986 5.4907 5.5006 6.8602 6.8712 13.3943 13.3973 14.4673 14.4857 16.5124 16.5301 17.9680 17.9762 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 ( 746 PWs) bands (ev): -2.4322 -2.4316 0.6144 0.6168 5.4582 5.4687 6.6300 6.6418 13.4256 13.4284 14.2870 14.3054 16.5255 16.5426 19.5569 19.5661 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 ( 752 PWs) bands (ev): -4.7945 -4.7945 4.1228 4.1256 7.3626 7.3629 7.7183 7.7257 12.9450 12.9496 14.5860 14.5862 15.2047 15.2047 17.1711 17.1755 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 ( 757 PWs) bands (ev): -5.0832 -5.0831 4.8972 4.9023 6.8995 6.9079 8.5585 8.5586 13.8056 13.8096 13.8420 13.8434 14.6751 14.6818 18.0287 18.0309 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 ( 752 PWs) bands (ev): -5.0210 -5.0209 5.4544 5.4688 6.3575 6.3768 7.9903 8.0020 12.6090 12.6168 15.0079 15.0292 15.7398 15.7644 16.1968 16.1973 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 ( 742 PWs) bands (ev): -4.6101 -4.6101 4.8955 4.9038 6.6197 6.6318 6.6515 6.6531 11.6772 11.6819 14.7168 14.7184 16.5830 16.5856 16.7638 16.7640 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 ( 750 PWs) bands (ev): -3.8722 -3.8720 3.8765 3.8879 5.3201 5.3402 6.3293 6.3471 11.9838 11.9910 14.1091 14.1105 16.7416 16.7628 18.1207 18.1457 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 ( 750 PWs) bands (ev): -2.8821 -2.8816 2.3656 2.3742 4.5800 4.5969 5.8105 5.8257 12.5772 12.5834 14.8721 14.8756 16.4171 16.4360 18.7833 18.8057 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 ( 737 PWs) bands (ev): -1.9861 -1.9855 1.1401 1.1467 4.0796 4.0932 5.7235 5.7352 12.8723 12.8778 15.7129 15.7248 17.2311 17.2422 18.7870 18.8092 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 ( 745 PWs) bands (ev): -2.2469 -2.2462 1.4978 1.5059 3.8007 3.8144 6.0933 6.1032 13.3117 13.3163 15.3833 15.3997 17.7852 17.7948 18.8105 18.8262 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 ( 748 PWs) bands (ev): -3.2572 -3.2567 2.8054 2.8189 4.1142 4.1324 6.7474 6.7575 13.7912 13.7934 14.8035 14.8287 16.4522 16.4574 17.9409 17.9623 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 ( 754 PWs) bands (ev): -4.1697 -4.1695 3.5136 3.5199 5.6916 5.7030 7.4121 7.4229 13.1919 13.1972 14.8495 14.8692 16.2194 16.2308 16.6047 16.6190 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 ( 750 PWs) bands (ev): -3.7691 -3.7689 1.9740 1.9757 7.1299 7.1356 7.1602 7.1603 13.0918 13.0927 14.5251 14.5262 15.0553 15.0553 18.3006 18.3090 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 ( 754 PWs) bands (ev): -4.1329 -4.1327 2.6550 2.6572 6.5703 6.5756 7.9637 7.9637 13.6478 13.6513 14.2851 14.2853 14.7139 14.7183 18.9006 18.9074 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 ( 754 PWs) bands (ev): -4.1697 -4.1695 3.5136 3.5199 5.6916 5.7030 7.4121 7.4229 13.1919 13.1972 14.8495 14.8692 16.2194 16.2308 16.6047 16.6190 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 ( 750 PWs) bands (ev): -3.8722 -3.8720 3.8765 3.8879 5.3201 5.3402 6.3293 6.3471 11.9838 11.9910 14.1091 14.1105 16.7416 16.7628 18.1207 18.1457 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 ( 752 PWs) bands (ev): -3.2558 -3.2556 3.1257 3.1327 5.2282 5.2403 5.7707 5.7710 11.1239 11.1266 12.9355 12.9377 18.8112 18.8177 18.8381 18.8386 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 ( 743 PWs) bands (ev): -2.3817 -2.3814 2.1144 2.1217 4.7042 4.7257 5.0947 5.1157 11.6780 11.6843 12.7098 12.7118 18.6613 18.6817 20.3184 20.3432 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 ( 743 PWs) bands (ev): -1.5009 -1.5007 1.2918 1.3024 3.6459 3.6618 4.9966 5.0062 12.2200 12.2256 14.2186 14.2235 18.2094 18.2284 20.1608 20.1834 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 ( 740 PWs) bands (ev): -1.4480 -1.4477 1.3043 1.3194 3.0002 3.0201 5.3978 5.4064 12.6662 12.6716 16.5550 16.5568 17.6032 17.6216 18.4471 18.4602 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 ( 745 PWs) bands (ev): -2.2469 -2.2462 1.4978 1.5059 3.8007 3.8144 6.0933 6.1032 13.3117 13.3163 15.3833 15.3997 17.7852 17.7948 18.8105 18.8262 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 ( 752 PWs) bands (ev): -3.1112 -3.1108 1.5954 1.5986 5.4907 5.5006 6.8602 6.8712 13.3943 13.3973 14.4673 14.4857 16.5124 16.5301 17.9680 17.9762 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 ( 747 PWs) bands (ev): -2.8152 -2.8149 0.4913 0.4924 6.7232 6.7279 7.1905 7.1906 13.1682 13.1700 14.4608 14.4636 14.7222 14.7223 19.5427 19.5514 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 ( 755 PWs) bands (ev): -3.0713 -3.0710 0.8559 0.8571 6.5196 6.5240 7.4777 7.4778 13.3752 13.3785 14.4774 14.4783 14.5267 14.5295 19.7095 19.7168 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 ( 752 PWs) bands (ev): -3.1112 -3.1108 1.5954 1.5986 5.4907 5.5006 6.8602 6.8712 13.3943 13.3973 14.4673 14.4857 16.5124 16.5301 17.9680 17.9762 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 ( 750 PWs) bands (ev): -2.8821 -2.8816 2.3656 2.3742 4.5800 4.5969 5.8105 5.8257 12.5772 12.5834 14.8721 14.8756 16.4171 16.4360 18.7833 18.8057 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 ( 743 PWs) bands (ev): -2.3817 -2.3814 2.1144 2.1217 4.7042 4.7257 5.0947 5.1157 11.6780 11.6843 12.7098 12.7118 18.6613 18.6817 20.3184 20.3432 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 ( 745 PWs) bands (ev): -1.6962 -1.6961 1.2272 1.2316 4.5748 4.5837 5.3240 5.3241 10.8973 10.8980 11.9726 11.9761 20.6157 20.6166 20.7673 20.7785 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 ( 746 PWs) bands (ev): -1.2336 -1.2334 0.8316 0.8377 4.5747 4.5894 4.6289 4.6304 11.6950 11.7013 12.1239 12.1244 20.1801 20.1974 20.9085 20.9095 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 ( 743 PWs) bands (ev): -1.5009 -1.5007 1.2918 1.3024 3.6459 3.6618 4.9966 5.0062 12.2200 12.2256 14.2186 14.2235 18.2094 18.2284 20.1608 20.1834 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 ( 737 PWs) bands (ev): -1.9861 -1.9855 1.1401 1.1467 4.0796 4.0932 5.7235 5.7352 12.8723 12.8778 15.7129 15.7248 17.2311 17.2422 18.7870 18.8092 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 ( 746 PWs) bands (ev): -2.4322 -2.4316 0.6144 0.6168 5.4582 5.4687 6.6300 6.6418 13.4256 13.4284 14.2870 14.3054 16.5255 16.5426 19.5569 19.5661 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 ( 750 PWs) bands (ev): -3.6709 -3.6707 2.8686 2.8739 5.8705 5.8817 6.4023 6.4026 12.0978 12.0991 15.3651 15.3684 16.6305 16.6378 16.8173 16.8177 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 ( 754 PWs) bands (ev): -4.1697 -4.1695 3.5136 3.5199 5.6916 5.7030 7.4121 7.4229 13.1919 13.1972 14.8495 14.8692 16.2194 16.2308 16.6047 16.6190 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 ( 746 PWs) bands (ev): -4.3392 -4.3389 4.0335 4.0476 5.1030 5.1208 8.0606 8.0606 13.7992 13.8059 14.6491 14.6493 15.7166 15.7267 17.6870 17.6911 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 ( 750 PWs) bands (ev): -2.8821 -2.8816 2.3656 2.3742 4.5800 4.5969 5.8105 5.8257 12.5772 12.5834 14.8720 14.8756 16.4171 16.4360 18.7833 18.8057 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 ( 745 PWs) bands (ev): -1.9325 -1.9319 1.7781 1.7913 3.6111 3.6311 4.9737 4.9889 13.9240 13.9274 15.0116 15.0178 16.0836 16.0985 19.8248 19.8481 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 ( 738 PWs) bands (ev): -1.3579 -1.3577 1.2807 1.2943 3.3647 3.3848 4.5998 4.6142 14.2204 14.2209 15.5224 15.5401 17.1291 17.1301 17.6840 17.7064 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 ( 744 PWs) bands (ev): -2.6305 -2.6300 1.1869 1.1905 5.1866 5.1953 6.4634 6.4635 12.2950 12.2968 16.3754 16.3757 16.4261 16.4262 17.3809 17.3944 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 ( 752 PWs) bands (ev): -3.1112 -3.1108 1.5954 1.5986 5.4907 5.5006 6.8602 6.8712 13.3943 13.3973 14.4673 14.4857 16.5124 16.5301 17.9680 17.9762 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 ( 751 PWs) bands (ev): -3.3330 -3.3325 2.2916 2.2977 4.6188 4.6290 7.3793 7.3793 13.2137 13.2189 15.4665 15.4667 16.2492 16.2557 18.6935 18.6995 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 ( 748 PWs) bands (ev): -3.2572 -3.2567 2.8054 2.8189 4.1142 4.1324 6.7474 6.7575 13.7912 13.7934 14.8035 14.8287 16.4522 16.4574 17.9409 17.9623 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 ( 750 PWs) bands (ev): -2.8821 -2.8816 2.3656 2.3742 4.5800 4.5969 5.8105 5.8257 12.5772 12.5834 14.8720 14.8756 16.4171 16.4360 18.7833 18.8057 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 ( 746 PWs) bands (ev): -2.2489 -2.2485 1.7823 1.7909 4.0981 4.1122 5.7789 5.7790 11.4535 11.4543 14.3545 14.3597 18.5961 18.5966 18.8262 18.8365 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 ( 743 PWs) bands (ev): -1.5009 -1.5007 1.2918 1.3024 3.6459 3.6618 4.9966 5.0062 12.2200 12.2256 14.2186 14.2235 18.2094 18.2284 20.1608 20.1834 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 ( 746 PWs) bands (ev): -1.0738 -1.0734 1.1416 1.1555 3.7290 3.7521 3.9119 3.9121 13.9262 13.9310 14.7386 14.7394 17.5695 17.5919 18.0277 18.0287 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 ( 738 PWs) bands (ev): -1.3579 -1.3577 1.2807 1.2943 3.3647 3.3848 4.5998 4.6142 14.2204 14.2209 15.5224 15.5401 17.1291 17.1301 17.6840 17.7064 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 ( 737 PWs) bands (ev): -1.9861 -1.9855 1.1401 1.1467 4.0796 4.0932 5.7235 5.7352 12.8723 12.8778 15.7129 15.7248 17.2311 17.2422 18.7870 18.8092 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 ( 747 PWs) bands (ev): -2.3963 -2.3956 0.8726 0.8761 4.7414 4.7494 6.8059 6.8059 12.6456 12.6492 15.9730 15.9732 16.3214 16.3258 19.5132 19.5223 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 ( 746 PWs) bands (ev): -2.4322 -2.4316 0.6144 0.6168 5.4582 5.4687 6.6300 6.6418 13.4256 13.4284 14.2870 14.3054 16.5255 16.5426 19.5569 19.5661 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 ( 745 PWs) bands (ev): -2.2469 -2.2462 1.4978 1.5059 3.8007 3.8144 6.0933 6.1032 13.3117 13.3163 15.3833 15.3997 17.7852 17.7948 18.8105 18.8262 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 ( 745 PWs) bands (ev): -1.9325 -1.9319 1.7781 1.7913 3.6111 3.6311 4.9737 4.9889 13.9240 13.9274 15.0116 15.0178 16.0836 16.0985 19.8248 19.8482 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 ( 743 PWs) bands (ev): -1.5009 -1.5007 1.2918 1.3024 3.6459 3.6618 4.9966 5.0062 12.2200 12.2256 14.2186 14.2235 18.2094 18.2284 20.1608 20.1834 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 ( 746 PWs) bands (ev): -1.2451 -1.2449 0.9637 0.9739 3.3980 3.4129 5.5650 5.5651 11.2190 11.2203 14.0323 14.0378 19.7783 19.7786 20.4164 20.4401 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 ( 741 PWs) bands (ev): -1.6806 -1.6801 1.1519 1.1622 3.2975 3.3127 6.0891 6.0891 11.8067 11.8092 16.7244 16.7276 17.9897 17.9899 18.6989 18.7149 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 ( 737 PWs) bands (ev): -1.9861 -1.9855 1.1401 1.1467 4.0796 4.0932 5.7235 5.7352 12.8723 12.8778 15.7129 15.7248 17.2311 17.2422 18.7870 18.8092 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 ( 745 PWs) bands (ev): -2.2469 -2.2462 1.4978 1.5059 3.8007 3.8144 6.0933 6.1032 13.3117 13.3163 15.3833 15.3997 17.7852 17.7948 18.8105 18.8262 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 ( 740 PWs) bands (ev): -2.3477 -2.3470 1.8665 1.8809 3.2206 3.2397 6.6602 6.6603 12.4254 12.4293 16.9665 16.9667 18.0877 18.0955 18.8537 18.8589 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 ( 740 PWs) bands (ev): -1.4480 -1.4477 1.3043 1.3194 3.0002 3.0201 5.3978 5.4064 12.6662 12.6716 16.5550 16.5568 17.6032 17.6216 18.4471 18.4602 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 ( 738 PWs) bands (ev): -1.3579 -1.3577 1.2807 1.2943 3.3647 3.3848 4.5998 4.6142 14.2204 14.2209 15.5224 15.5401 17.1291 17.1301 17.6840 17.7064 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 10.2354 ev ! total energy = -20.41926844 Ry Harris-Foulkes estimate = -20.41926836 Ry estimated scf accuracy < 4.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 6.74891799 Ry hartree contribution = 1.26371769 Ry xc contribution = -7.41160657 Ry ewald contribution = -21.02029754 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BP.save init_run : 2.79s CPU 15.02s WALL ( 1 calls) electrons : 26.23s CPU 28.81s WALL ( 1 calls) Called by init_run: wfcinit : 0.84s CPU 3.34s WALL ( 1 calls) potinit : 0.16s CPU 1.42s WALL ( 1 calls) Called by electrons: c_bands : 21.92s CPU 22.45s WALL ( 9 calls) sum_band : 3.86s CPU 4.29s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.84s WALL ( 10 calls) v_h : 0.00s CPU 0.04s WALL ( 10 calls) v_xc : 0.11s CPU 0.51s WALL ( 10 calls) newd : 0.28s CPU 0.52s WALL ( 10 calls) mix_rho : 0.17s CPU 1.13s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.05s WALL ( 2204 calls) cegterg : 20.79s CPU 21.16s WALL ( 1044 calls) Called by sum_band: sum_band:bec : 0.02s CPU 0.13s WALL ( 1044 calls) addusdens : 0.03s CPU 0.03s WALL ( 9 calls) Called by *egterg: h_psi : 13.52s CPU 15.00s WALL ( 3143 calls) s_psi : 0.10s CPU 0.36s WALL ( 3143 calls) g_psi : 0.01s CPU 0.04s WALL ( 1983 calls) cdiaghg : 2.59s CPU 3.11s WALL ( 3027 calls) cegterg:over : 1.75s CPU 1.58s WALL ( 1983 calls) cegterg:upda : 0.04s CPU 0.07s WALL ( 1983 calls) cegterg:last : 0.03s CPU 0.04s WALL ( 1044 calls) Called by h_psi: h_psi:vloc : 11.66s CPU 12.94s WALL ( 3143 calls) h_psi:vnl : 1.85s CPU 2.04s WALL ( 3143 calls) add_vuspsi : 0.06s CPU 0.23s WALL ( 3143 calls) General routines calbec : 2.49s CPU 2.07s WALL ( 4187 calls) fft : 0.31s CPU 1.15s WALL ( 294 calls) ffts : 0.01s CPU 0.14s WALL ( 76 calls) fftw : 13.97s CPU 15.49s WALL ( 200004 calls) interpolate : 0.04s CPU 0.17s WALL ( 76 calls) Parallel routines fft_scatter : 10.67s CPU 11.68s WALL ( 200374 calls) PWSCF : 0m35.91s CPU 1m11.35s WALL This run was terminated on: 3:28:20 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=