Program PWSCF v.5.1.1 starts on 26Aug2015 at 8:19:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 2 285 110 19 Max 16 9 3 291 125 25 Sum 757 421 139 13851 5577 1067 bravais-lattice index = 14 lattice parameter (alat) = 5.8245 a.u. unit-cell volume = 139.7228 (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 = 327.0000 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)= 5.824528 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 C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 C 4.00 12.01070 C( 1.00) Si 4.00 28.08550 Si( 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: 5577 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 ( 131) 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= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 7.99941, renormalised to 8.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 49.8 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 = 3.4 total cpu time spent up to now is 57.8 secs total energy = -22.64874562 Ry Harris-Foulkes estimate = -22.81155438 Ry estimated scf accuracy < 0.43675734 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.46E-03, avg # of iterations = 1.0 total cpu time spent up to now is 60.2 secs total energy = -22.67001569 Ry Harris-Foulkes estimate = -22.68817416 Ry estimated scf accuracy < 0.05035792 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 2.0 total cpu time spent up to now is 62.7 secs total energy = -22.67744649 Ry Harris-Foulkes estimate = -22.67806468 Ry estimated scf accuracy < 0.00599630 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.50E-05, avg # of iterations = 2.0 total cpu time spent up to now is 65.0 secs total energy = -22.67771566 Ry Harris-Foulkes estimate = -22.67783379 Ry estimated scf accuracy < 0.00028599 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.57E-06, avg # of iterations = 3.7 total cpu time spent up to now is 68.1 secs total energy = -22.67772351 Ry Harris-Foulkes estimate = -22.67774807 Ry estimated scf accuracy < 0.00004071 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.09E-07, avg # of iterations = 2.1 total cpu time spent up to now is 70.6 secs total energy = -22.67773613 Ry Harris-Foulkes estimate = -22.67774316 Ry estimated scf accuracy < 0.00001953 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 1.0 total cpu time spent up to now is 72.6 secs total energy = -22.67773769 Ry Harris-Foulkes estimate = -22.67773825 Ry estimated scf accuracy < 0.00000142 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 2.0 total cpu time spent up to now is 75.1 secs total energy = -22.67773798 Ry Harris-Foulkes estimate = -22.67773798 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 2.3 total cpu time spent up to now is 77.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 701 PWs) bands (ev): -5.9407 -5.9407 9.4446 9.4446 9.4589 9.4589 9.4589 9.4589 15.6778 15.6778 16.7229 16.7229 16.7855 16.7855 16.7855 16.7855 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 ( 685 PWs) bands (ev): -5.7455 -5.7455 8.4465 8.4465 9.3152 9.3152 9.3256 9.3256 15.9422 15.9422 16.9785 16.9785 17.0277 17.0277 17.0418 17.0418 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 ( 691 PWs) bands (ev): -5.1685 -5.1685 6.3283 6.3283 9.0069 9.0069 9.0194 9.0194 15.6566 15.6566 17.3479 17.3479 17.3846 17.3846 18.2261 18.2261 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 ( 682 PWs) bands (ev): -4.2453 -4.2453 4.0165 4.0165 8.6896 8.6896 8.7039 8.7039 15.2484 15.2484 17.2169 17.2169 17.2458 17.2458 19.1972 19.1972 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 ( 679 PWs) bands (ev): -3.1028 -3.1028 1.9629 1.9629 8.4699 8.4699 8.4853 8.4853 14.9781 14.9781 16.8444 16.8444 16.8685 16.8685 19.4905 19.4905 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 ( 700 PWs) bands (ev): -2.3750 -2.3750 0.9206 0.9206 8.3929 8.3929 8.4086 8.4086 14.8872 14.8872 16.6778 16.6778 16.7006 16.7006 19.4990 19.4990 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 ( 685 PWs) bands (ev): -5.7455 -5.7455 8.4465 8.4465 9.3152 9.3152 9.3256 9.3256 15.9422 15.9422 16.9785 16.9785 17.0277 17.0277 17.0418 17.0418 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 ( 693 PWs) bands (ev): -5.6804 -5.6804 8.6996 8.6996 8.9776 8.9776 8.9855 8.9855 15.9340 15.9340 16.4804 16.4804 17.4502 17.4502 17.4874 17.4874 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 ( 683 PWs) bands (ev): -5.2304 -5.2303 7.0462 7.0495 8.5516 8.5517 8.8281 8.8337 15.5860 15.5947 16.8495 16.8557 18.0688 18.0705 18.0998 18.1007 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 ( 691 PWs) bands (ev): -4.4198 -4.4195 4.8452 4.8468 8.2123 8.2124 8.4579 8.4629 15.2987 15.3046 17.0670 17.0741 18.1919 18.1923 18.4307 18.4361 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 ( 691 PWs) bands (ev): -3.3303 -3.3295 2.7140 2.7142 8.0116 8.0162 8.0581 8.0586 15.0600 15.0616 16.6860 16.6884 17.7588 17.7589 19.5042 19.5089 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 ( 689 PWs) bands (ev): -2.3325 -2.3307 1.2132 1.2144 7.6530 7.6562 8.1115 8.1115 15.0418 15.0436 16.4274 16.4284 17.3204 17.3205 20.1630 20.1657 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 ( 688 PWs) bands (ev): -2.5980 -2.5965 1.5824 1.5833 7.4673 7.4703 8.3546 8.3546 15.2729 15.2764 16.4767 16.4792 17.1472 17.1472 20.1506 20.1529 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 ( 690 PWs) bands (ev): -3.7154 -3.7146 3.3946 3.3950 7.5073 7.5106 8.7269 8.7269 15.6457 15.6476 16.8775 16.8784 17.2502 17.2503 19.5000 19.5026 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 ( 679 PWs) bands (ev): -4.7282 -4.7279 5.5744 5.5768 7.8047 7.8097 9.1212 9.1212 16.0727 16.0752 17.2190 17.2206 17.3329 17.3333 18.5420 18.5422 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 ( 682 PWs) bands (ev): -5.4228 -5.4228 7.5020 7.5076 8.4539 8.4615 9.3726 9.3726 16.3448 16.3620 16.6997 16.7127 17.0721 17.0723 18.0392 18.0431 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 ( 691 PWs) bands (ev): -5.1685 -5.1685 6.3283 6.3283 9.0069 9.0069 9.0194 9.0194 15.6566 15.6566 17.3479 17.3479 17.3846 17.3846 18.2261 18.2261 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 ( 683 PWs) bands (ev): -5.2304 -5.2303 7.0462 7.0495 8.5516 8.5517 8.8281 8.8337 15.5860 15.5947 16.8495 16.8557 18.0688 18.0705 18.0998 18.1007 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 ( 681 PWs) bands (ev): -4.9101 -4.9101 7.0660 7.0660 8.0041 8.0041 8.0128 8.0128 14.4254 14.4254 16.5326 16.5326 19.0764 19.0764 19.1073 19.1073 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 ( 683 PWs) bands (ev): -4.2247 -4.2244 5.5291 5.5336 7.5489 7.5590 7.5927 7.5940 13.9231 13.9274 16.2742 16.2750 19.1465 19.1486 19.6716 19.6716 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 ( 682 PWs) bands (ev): -3.2318 -3.2307 3.6187 3.6210 6.8486 6.8568 7.4052 7.4053 13.7751 13.7771 17.0301 17.0310 18.9866 18.9929 19.4619 19.4621 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 ( 691 PWs) bands (ev): -2.1555 -2.1527 1.9724 1.9732 6.1727 6.1789 7.4771 7.4772 13.8461 13.8473 17.6841 17.6845 18.9341 18.9342 19.7663 19.7729 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 ( 687 PWs) bands (ev): -1.9197 -1.9160 1.6642 1.6665 5.7291 5.7340 7.7922 7.7922 14.2701 14.2740 17.7110 17.7144 18.4946 18.4946 20.6351 20.6356 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 ( 686 PWs) bands (ev): -2.8778 -2.8758 3.0435 3.0438 5.6437 5.6490 8.2828 8.2828 15.0469 15.0534 17.7002 17.7077 18.2109 18.2110 19.7320 19.7329 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 ( 688 PWs) bands (ev): -3.9360 -3.9351 4.6542 4.6582 6.2339 6.2415 8.8057 8.8057 16.0140 16.0230 17.4506 17.4646 17.8333 17.8336 18.6051 18.6085 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 ( 679 PWs) bands (ev): -4.7282 -4.7279 5.5744 5.5768 7.8047 7.8097 9.1212 9.1212 16.0727 16.0752 17.2190 17.2206 17.3329 17.3333 18.5420 18.5422 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 ( 682 PWs) bands (ev): -4.2453 -4.2453 4.0165 4.0165 8.6896 8.6896 8.7039 8.7039 15.2484 15.2484 17.2169 17.2169 17.2458 17.2458 19.1972 19.1972 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 ( 691 PWs) bands (ev): -4.4198 -4.4195 4.8452 4.8468 8.2123 8.2124 8.4579 8.4629 15.2987 15.3046 17.0670 17.0741 18.1919 18.1923 18.4307 18.4361 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 ( 683 PWs) bands (ev): -4.2247 -4.2244 5.5291 5.5336 7.5489 7.5590 7.5927 7.5940 13.9231 13.9274 16.2742 16.2750 19.1465 19.1486 19.6716 19.6716 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 ( 697 PWs) bands (ev): -3.6699 -3.6699 5.0985 5.0985 7.0854 7.0854 7.0961 7.0961 12.6289 12.6289 15.0747 15.0747 20.9671 20.9671 20.9919 20.9919 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 ( 686 PWs) bands (ev): -2.8019 -2.8010 3.8745 3.8780 6.2977 6.3068 6.8280 6.8282 12.3298 12.3333 15.0855 15.0857 21.0618 21.0671 21.3775 21.3778 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 ( 688 PWs) bands (ev): -1.7814 -1.7785 2.6467 2.6487 5.1020 5.1120 6.8478 6.8478 12.5766 12.5779 16.3957 16.3958 20.8544 20.8640 20.9914 20.9920 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 ( 695 PWs) bands (ev): -1.2413 -1.2355 2.1112 2.1132 4.2227 4.2309 7.1455 7.1455 13.0854 13.0869 18.1544 18.1568 20.3378 20.3380 20.8688 20.8776 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 ( 684 PWs) bands (ev): -1.8774 -1.8732 2.7167 2.7169 4.1963 4.2039 7.6681 7.6681 13.9263 13.9302 18.8236 18.8270 19.4486 19.4486 20.2657 20.2683 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 ( 686 PWs) bands (ev): -2.8778 -2.8758 3.0435 3.0438 5.6437 5.6490 8.2828 8.2828 15.0469 15.0534 17.7002 17.7077 18.2109 18.2110 19.7320 19.7329 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 ( 690 PWs) bands (ev): -3.7154 -3.7146 3.3946 3.3950 7.5073 7.5106 8.7269 8.7269 15.6457 15.6476 16.8775 16.8784 17.2502 17.2503 19.5000 19.5026 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 ( 679 PWs) bands (ev): -3.1028 -3.1028 1.9629 1.9629 8.4699 8.4699 8.4853 8.4853 14.9781 14.9781 16.8444 16.8444 16.8685 16.8685 19.4905 19.4905 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 ( 691 PWs) bands (ev): -3.3303 -3.3295 2.7140 2.7142 8.0116 8.0162 8.0581 8.0586 15.0600 15.0616 16.6860 16.6884 17.7588 17.7589 19.5042 19.5089 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 ( 682 PWs) bands (ev): -3.2318 -3.2307 3.6187 3.6210 6.8486 6.8568 7.4052 7.4053 13.7751 13.7771 17.0301 17.0310 18.9866 18.9929 19.4619 19.4621 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 ( 686 PWs) bands (ev): -2.8019 -2.8010 3.8745 3.8780 6.2977 6.3068 6.8280 6.8282 12.3298 12.3333 15.0855 15.0857 21.0618 21.0671 21.3775 21.3778 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 ( 684 PWs) bands (ev): -2.0838 -2.0838 3.0093 3.0093 6.4730 6.4730 6.4851 6.4851 11.2899 11.2899 14.1015 14.1015 22.6697 22.6697 22.6885 22.6885 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 ( 689 PWs) bands (ev): -1.2537 -1.2515 2.1556 2.1562 5.6219 5.6295 6.4176 6.4177 11.4602 11.4636 14.4878 14.4880 22.7589 22.7705 22.7800 22.7820 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 ( 688 PWs) bands (ev): -0.8611 -0.8555 2.0317 2.0322 4.3248 4.3350 6.6519 6.6519 12.1685 12.1697 16.1621 16.1623 21.9337 21.9340 22.3842 22.4041 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 ( 695 PWs) bands (ev): -1.2413 -1.2355 2.1112 2.1132 4.2227 4.2309 7.1455 7.1455 13.0854 13.0869 18.1544 18.1568 20.3378 20.3380 20.8688 20.8776 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 ( 687 PWs) bands (ev): -1.9197 -1.9160 1.6642 1.6665 5.7291 5.7340 7.7922 7.7922 14.2701 14.2740 17.7110 17.7144 18.4946 18.4946 20.6351 20.6356 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 ( 688 PWs) bands (ev): -2.5980 -2.5965 1.5824 1.5833 7.4673 7.4703 8.3546 8.3546 15.2729 15.2764 16.4767 16.4792 17.1472 17.1472 20.1506 20.1529 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 ( 700 PWs) bands (ev): -2.3750 -2.3750 0.9206 0.9206 8.3929 8.3929 8.4086 8.4086 14.8872 14.8872 16.6778 16.6778 16.7006 16.7006 19.4990 19.4990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 684 PWs) bands (ev): -1.9523 -1.9489 1.3837 1.3859 6.4412 6.4484 7.6242 7.6329 14.9000 14.9040 16.4287 16.4426 18.6699 18.6767 20.5519 20.5534 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 ( 682 PWs) bands (ev): -3.2318 -3.2307 3.6187 3.6210 6.8486 6.8568 7.4052 7.4053 13.7751 13.7771 17.0301 17.0310 18.9866 18.9929 19.4619 19.4621 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 ( 688 PWs) bands (ev): -3.7565 -3.7556 4.2263 4.2287 6.7135 6.7199 8.2707 8.2777 15.1447 15.1470 17.1505 17.1599 18.1166 18.1296 18.9884 19.0064 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 ( 688 PWs) bands (ev): -3.9360 -3.9351 4.6542 4.6582 6.2339 6.2415 8.8057 8.8057 16.0140 16.0230 17.4506 17.4646 17.8333 17.8336 18.6051 18.6085 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 ( 686 PWs) bands (ev): -2.4163 -2.4141 3.1551 3.1575 5.6278 5.6373 6.8424 6.8531 13.7540 13.7574 16.9275 16.9291 18.7399 18.7574 21.0682 21.0813 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 ( 696 PWs) bands (ev): -1.4765 -1.4720 2.7120 2.7132 4.6102 4.6184 5.9862 5.9976 14.3750 14.3763 17.7191 17.7224 18.2411 18.2580 21.7718 21.7752 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 ( 696 PWs) bands (ev): -0.9557 -0.9489 2.3633 2.3653 4.2877 4.2969 5.6002 5.6120 14.6075 14.6083 17.9327 17.9471 19.3149 19.3208 20.1999 20.2118 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 ( 691 PWs) bands (ev): -2.1555 -2.1527 1.9724 1.9732 6.1727 6.1789 7.4771 7.4772 13.8461 13.8473 17.6841 17.6845 18.9341 18.9342 19.7663 19.7729 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 ( 692 PWs) bands (ev): -2.6460 -2.6440 2.3564 2.3569 6.4833 6.4897 7.8213 7.8291 14.9658 14.9684 16.6447 16.6579 18.7182 18.7218 19.7101 19.7151 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 ( 686 PWs) bands (ev): -2.8778 -2.8758 3.0435 3.0438 5.6437 5.6490 8.2828 8.2828 15.0469 15.0534 17.7002 17.7077 18.2109 18.2110 19.7320 19.7329 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 ( 684 PWs) bands (ev): -2.8011 -2.7990 3.5271 3.5295 5.2025 5.2099 7.7187 7.7259 15.0452 15.0485 17.3240 17.3456 18.2927 18.2961 20.0681 20.0812 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 ( 686 PWs) bands (ev): -2.4163 -2.4141 3.1551 3.1575 5.6278 5.6373 6.8424 6.8531 13.7540 13.7574 16.9275 16.9291 18.7399 18.7574 21.0682 21.0813 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 ( 688 PWs) bands (ev): -1.7814 -1.7785 2.6467 2.6487 5.1020 5.1120 6.8478 6.8478 12.5766 12.5779 16.3957 16.3958 20.8544 20.8640 20.9914 20.9920 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 ( 692 PWs) bands (ev): -1.0792 -1.0741 2.3045 2.3054 4.6075 4.6175 6.0419 6.0497 13.0288 13.0325 16.5051 16.5063 20.2967 20.3129 22.3727 22.3778 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 ( 700 PWs) bands (ev): -0.7206 -0.7133 2.3208 2.3222 4.6599 4.6624 4.8745 4.8900 14.1418 14.1437 17.5116 17.5133 19.4744 19.4949 20.6528 20.6547 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 ( 696 PWs) bands (ev): -0.9557 -0.9489 2.3633 2.3653 4.2877 4.2969 5.6002 5.6120 14.6075 14.6083 17.9327 17.9471 19.3149 19.3208 20.1999 20.2118 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 ( 695 PWs) bands (ev): -1.5254 -1.5207 2.0164 2.0183 5.0618 5.0698 6.7644 6.7735 14.0464 14.0486 17.5744 17.5822 19.3685 19.3797 20.8829 20.8905 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 ( 687 PWs) bands (ev): -1.9197 -1.9160 1.6642 1.6665 5.7291 5.7340 7.7922 7.7922 14.2701 14.2740 17.7110 17.7144 18.4946 18.4946 20.6351 20.6356 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 ( 684 PWs) bands (ev): -1.9523 -1.9489 1.3837 1.3859 6.4412 6.4484 7.6242 7.6329 14.9000 14.9040 16.4287 16.4426 18.6699 18.6767 20.5519 20.5534 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 ( 690 PWs) bands (ev): -1.7777 -1.7735 2.3493 2.3508 4.7864 4.7931 7.1185 7.1261 14.5225 14.5253 17.4331 17.4474 19.6578 19.6642 20.4625 20.4678 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 ( 696 PWs) bands (ev): -1.4765 -1.4720 2.7120 2.7132 4.6102 4.6184 5.9862 5.9976 14.3750 14.3763 17.7191 17.7224 18.2411 18.2580 21.7718 21.7752 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 ( 692 PWs) bands (ev): -1.0792 -1.0741 2.3045 2.3054 4.6075 4.6175 6.0419 6.0497 13.0288 13.0325 16.5051 16.5063 20.2967 20.3129 22.3726 22.3778 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 ( 688 PWs) bands (ev): -0.8611 -0.8555 2.0317 2.0322 4.3248 4.3350 6.6519 6.6519 12.1685 12.1697 16.1621 16.1623 21.9337 21.9340 22.3843 22.4041 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 ( 695 PWs) bands (ev): -1.2413 -1.2355 2.1112 2.1132 4.2227 4.2309 7.1455 7.1455 13.0854 13.0869 18.1544 18.1568 20.3378 20.3380 20.8688 20.8776 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 ( 695 PWs) bands (ev): -1.5254 -1.5207 2.0164 2.0183 5.0618 5.0698 6.7644 6.7735 14.0464 14.0486 17.5744 17.5822 19.3685 19.3797 20.8829 20.8905 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 ( 690 PWs) bands (ev): -1.7777 -1.7735 2.3493 2.3508 4.7864 4.7931 7.1185 7.1261 14.5225 14.5253 17.4331 17.4474 19.6578 19.6642 20.4625 20.4678 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 ( 684 PWs) bands (ev): -1.8774 -1.8732 2.7167 2.7169 4.1963 4.2039 7.6681 7.6681 13.9263 13.9302 18.8236 18.8270 19.4486 19.4486 20.2657 20.2683 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 ( 697 PWs) bands (ev): -1.0337 -1.0271 2.3753 2.3766 3.8763 3.8858 6.4422 6.4495 13.7280 13.7304 18.1020 18.1070 19.9295 19.9428 20.8804 20.8813 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 ( 696 PWs) bands (ev): -0.9557 -0.9489 2.3633 2.3653 4.2877 4.2969 5.6002 5.6120 14.6075 14.6083 17.9327 17.9471 19.3149 19.3208 20.1999 20.2118 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 10.1473 ev ! total energy = -22.67773799 Ry Harris-Foulkes estimate = -22.67773798 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 5.65525586 Ry hartree contribution = 2.33782725 Ry xc contribution = -9.74391958 Ry ewald contribution = -20.92690152 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SiC.save init_run : 4.26s CPU 20.81s WALL ( 1 calls) electrons : 24.70s CPU 28.74s WALL ( 1 calls) Called by init_run: wfcinit : 0.96s CPU 4.43s WALL ( 1 calls) potinit : 0.68s CPU 2.48s WALL ( 1 calls) Called by electrons: c_bands : 20.35s CPU 20.93s WALL ( 9 calls) sum_band : 3.19s CPU 3.83s WALL ( 9 calls) v_of_rho : 0.48s CPU 1.61s WALL ( 10 calls) v_h : 0.10s CPU 0.24s WALL ( 10 calls) v_xc : 0.39s CPU 0.92s WALL ( 10 calls) newd : 0.13s CPU 0.76s WALL ( 10 calls) mix_rho : 0.54s CPU 1.53s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.59s WALL ( 2204 calls) cegterg : 19.04s CPU 19.54s WALL ( 1044 calls) Called by sum_band: sum_band:bec : 0.02s CPU 0.17s WALL ( 1044 calls) addusdens : 0.06s CPU 0.14s WALL ( 9 calls) Called by *egterg: h_psi : 13.12s CPU 14.65s WALL ( 3431 calls) s_psi : 0.13s CPU 0.33s WALL ( 3431 calls) g_psi : 0.01s CPU 0.11s WALL ( 2271 calls) cdiaghg : 2.35s CPU 3.06s WALL ( 3315 calls) cegterg:over : 1.16s CPU 1.01s WALL ( 2271 calls) cegterg:upda : 0.04s CPU 0.06s WALL ( 2271 calls) cegterg:last : 0.02s CPU 0.03s WALL ( 1044 calls) Called by h_psi: h_psi:vloc : 11.39s CPU 12.64s WALL ( 3431 calls) h_psi:vnl : 1.72s CPU 2.00s WALL ( 3431 calls) add_vuspsi : 0.06s CPU 0.23s WALL ( 3431 calls) General routines calbec : 2.24s CPU 1.75s WALL ( 4475 calls) fft : 0.73s CPU 1.69s WALL ( 294 calls) ffts : 0.06s CPU 0.13s WALL ( 76 calls) fftw : 13.03s CPU 14.41s WALL ( 201948 calls) interpolate : 0.13s CPU 0.24s WALL ( 76 calls) Parallel routines fft_scatter : 10.00s CPU 10.88s WALL ( 202318 calls) PWSCF : 0m34.42s CPU 1m24.17s WALL This run was terminated on: 8:20:49 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=