Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:29: 6 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 25 7 2 677 105 18 Max 26 8 3 681 116 23 Sum 1201 361 121 32537 5279 937 bravais-lattice index = 14 lattice parameter (alat) = 5.2005 a.u. unit-cell volume = 117.4252 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 5.200526 celldm(2)= 1.000000 celldm(3)= 0.964026 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.964026 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.037316 ) PseudoPot. # 1 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for V read from file: /home/autes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) V 13.00 50.94150 V( 1.00) 12 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 = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 70 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0011111 k( 2) = ( 0.0000000 0.0000000 0.1152574), wk = 0.0022222 k( 3) = ( 0.0000000 0.0000000 0.2305147), wk = 0.0022222 k( 4) = ( 0.0000000 0.0000000 0.3457721), wk = 0.0022222 k( 5) = ( 0.0000000 0.0000000 0.4610294), wk = 0.0022222 k( 6) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0066667 k( 7) = ( 0.0000000 0.1154701 0.1152574), wk = 0.0133333 k( 8) = ( 0.0000000 0.1154701 0.2305147), wk = 0.0133333 k( 9) = ( 0.0000000 0.1154701 0.3457721), wk = 0.0133333 k( 10) = ( 0.0000000 0.1154701 0.4610294), wk = 0.0133333 k( 11) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0066667 k( 12) = ( 0.0000000 0.2309401 0.1152574), wk = 0.0133333 k( 13) = ( 0.0000000 0.2309401 0.2305147), wk = 0.0133333 k( 14) = ( 0.0000000 0.2309401 0.3457721), wk = 0.0133333 k( 15) = ( 0.0000000 0.2309401 0.4610294), wk = 0.0133333 k( 16) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0066667 k( 17) = ( 0.0000000 0.3464102 0.1152574), wk = 0.0133333 k( 18) = ( 0.0000000 0.3464102 0.2305147), wk = 0.0133333 k( 19) = ( 0.0000000 0.3464102 0.3457721), wk = 0.0133333 k( 20) = ( 0.0000000 0.3464102 0.4610294), wk = 0.0133333 k( 21) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0066667 k( 22) = ( 0.0000000 0.4618802 0.1152574), wk = 0.0133333 k( 23) = ( 0.0000000 0.4618802 0.2305147), wk = 0.0133333 k( 24) = ( 0.0000000 0.4618802 0.3457721), wk = 0.0133333 k( 25) = ( 0.0000000 0.4618802 0.4610294), wk = 0.0133333 k( 26) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0033333 k( 27) = ( 0.0000000 -0.5773503 0.1152574), wk = 0.0066667 k( 28) = ( 0.0000000 -0.5773503 0.2305147), wk = 0.0066667 k( 29) = ( 0.0000000 -0.5773503 0.3457721), wk = 0.0066667 k( 30) = ( 0.0000000 -0.5773503 0.4610294), wk = 0.0066667 k( 31) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0066667 k( 32) = ( 0.1000000 0.1732051 0.1152574), wk = 0.0133333 k( 33) = ( 0.1000000 0.1732051 0.2305147), wk = 0.0133333 k( 34) = ( 0.1000000 0.1732051 0.3457721), wk = 0.0133333 k( 35) = ( 0.1000000 0.1732051 0.4610294), wk = 0.0133333 k( 36) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0133333 k( 37) = ( 0.1000000 0.2886751 0.1152574), wk = 0.0266667 k( 38) = ( 0.1000000 0.2886751 0.2305147), wk = 0.0266667 k( 39) = ( 0.1000000 0.2886751 0.3457721), wk = 0.0266667 k( 40) = ( 0.1000000 0.2886751 0.4610294), wk = 0.0266667 k( 41) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0133333 k( 42) = ( 0.1000000 0.4041452 0.1152574), wk = 0.0266667 k( 43) = ( 0.1000000 0.4041452 0.2305147), wk = 0.0266667 k( 44) = ( 0.1000000 0.4041452 0.3457721), wk = 0.0266667 k( 45) = ( 0.1000000 0.4041452 0.4610294), wk = 0.0266667 k( 46) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0133333 k( 47) = ( 0.1000000 0.5196152 0.1152574), wk = 0.0266667 k( 48) = ( 0.1000000 0.5196152 0.2305147), wk = 0.0266667 k( 49) = ( 0.1000000 0.5196152 0.3457721), wk = 0.0266667 k( 50) = ( 0.1000000 0.5196152 0.4610294), wk = 0.0266667 k( 51) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0066667 k( 52) = ( 0.2000000 0.3464102 0.1152574), wk = 0.0133333 k( 53) = ( 0.2000000 0.3464102 0.2305147), wk = 0.0133333 k( 54) = ( 0.2000000 0.3464102 0.3457721), wk = 0.0133333 k( 55) = ( 0.2000000 0.3464102 0.4610294), wk = 0.0133333 k( 56) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0133333 k( 57) = ( 0.2000000 0.4618802 0.1152574), wk = 0.0266667 k( 58) = ( 0.2000000 0.4618802 0.2305147), wk = 0.0266667 k( 59) = ( 0.2000000 0.4618802 0.3457721), wk = 0.0266667 k( 60) = ( 0.2000000 0.4618802 0.4610294), wk = 0.0266667 k( 61) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0066667 k( 62) = ( 0.2000000 0.5773503 0.1152574), wk = 0.0133333 k( 63) = ( 0.2000000 0.5773503 0.2305147), wk = 0.0133333 k( 64) = ( 0.2000000 0.5773503 0.3457721), wk = 0.0133333 k( 65) = ( 0.2000000 0.5773503 0.4610294), wk = 0.0133333 k( 66) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0066667 k( 67) = ( 0.3000000 0.5196152 0.1152574), wk = 0.0133333 k( 68) = ( 0.3000000 0.5196152 0.2305147), wk = 0.0133333 k( 69) = ( 0.3000000 0.5196152 0.3457721), wk = 0.0133333 k( 70) = ( 0.3000000 0.5196152 0.4610294), wk = 0.0133333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0011111 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0022222 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0022222 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0022222 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0022222 k( 6) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0066667 k( 7) = ( 0.0000000 0.1000000 0.1111111), wk = 0.0133333 k( 8) = ( 0.0000000 0.1000000 0.2222222), wk = 0.0133333 k( 9) = ( 0.0000000 0.1000000 0.3333333), wk = 0.0133333 k( 10) = ( 0.0000000 0.1000000 0.4444444), wk = 0.0133333 k( 11) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0066667 k( 12) = ( 0.0000000 0.2000000 0.1111111), wk = 0.0133333 k( 13) = ( 0.0000000 0.2000000 0.2222222), wk = 0.0133333 k( 14) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0133333 k( 15) = ( 0.0000000 0.2000000 0.4444444), wk = 0.0133333 k( 16) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0066667 k( 17) = ( 0.0000000 0.3000000 0.1111111), wk = 0.0133333 k( 18) = ( 0.0000000 0.3000000 0.2222222), wk = 0.0133333 k( 19) = ( 0.0000000 0.3000000 0.3333333), wk = 0.0133333 k( 20) = ( 0.0000000 0.3000000 0.4444444), wk = 0.0133333 k( 21) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0066667 k( 22) = ( 0.0000000 0.4000000 0.1111111), wk = 0.0133333 k( 23) = ( 0.0000000 0.4000000 0.2222222), wk = 0.0133333 k( 24) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0133333 k( 25) = ( 0.0000000 0.4000000 0.4444444), wk = 0.0133333 k( 26) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0033333 k( 27) = ( 0.0000000 -0.5000000 0.1111111), wk = 0.0066667 k( 28) = ( 0.0000000 -0.5000000 0.2222222), wk = 0.0066667 k( 29) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0066667 k( 30) = ( 0.0000000 -0.5000000 0.4444444), wk = 0.0066667 k( 31) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0066667 k( 32) = ( 0.1000000 0.1000000 0.1111111), wk = 0.0133333 k( 33) = ( 0.1000000 0.1000000 0.2222222), wk = 0.0133333 k( 34) = ( 0.1000000 0.1000000 0.3333333), wk = 0.0133333 k( 35) = ( 0.1000000 0.1000000 0.4444444), wk = 0.0133333 k( 36) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0133333 k( 37) = ( 0.1000000 0.2000000 0.1111111), wk = 0.0266667 k( 38) = ( 0.1000000 0.2000000 0.2222222), wk = 0.0266667 k( 39) = ( 0.1000000 0.2000000 0.3333333), wk = 0.0266667 k( 40) = ( 0.1000000 0.2000000 0.4444444), wk = 0.0266667 k( 41) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0133333 k( 42) = ( 0.1000000 0.3000000 0.1111111), wk = 0.0266667 k( 43) = ( 0.1000000 0.3000000 0.2222222), wk = 0.0266667 k( 44) = ( 0.1000000 0.3000000 0.3333333), wk = 0.0266667 k( 45) = ( 0.1000000 0.3000000 0.4444444), wk = 0.0266667 k( 46) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0133333 k( 47) = ( 0.1000000 0.4000000 0.1111111), wk = 0.0266667 k( 48) = ( 0.1000000 0.4000000 0.2222222), wk = 0.0266667 k( 49) = ( 0.1000000 0.4000000 0.3333333), wk = 0.0266667 k( 50) = ( 0.1000000 0.4000000 0.4444444), wk = 0.0266667 k( 51) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0066667 k( 52) = ( 0.2000000 0.2000000 0.1111111), wk = 0.0133333 k( 53) = ( 0.2000000 0.2000000 0.2222222), wk = 0.0133333 k( 54) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0133333 k( 55) = ( 0.2000000 0.2000000 0.4444444), wk = 0.0133333 k( 56) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0133333 k( 57) = ( 0.2000000 0.3000000 0.1111111), wk = 0.0266667 k( 58) = ( 0.2000000 0.3000000 0.2222222), wk = 0.0266667 k( 59) = ( 0.2000000 0.3000000 0.3333333), wk = 0.0266667 k( 60) = ( 0.2000000 0.3000000 0.4444444), wk = 0.0266667 k( 61) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0066667 k( 62) = ( 0.2000000 0.4000000 0.1111111), wk = 0.0133333 k( 63) = ( 0.2000000 0.4000000 0.2222222), wk = 0.0133333 k( 64) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0133333 k( 65) = ( 0.2000000 0.4000000 0.4444444), wk = 0.0133333 k( 66) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0066667 k( 67) = ( 0.3000000 0.3000000 0.1111111), wk = 0.0133333 k( 68) = ( 0.3000000 0.3000000 0.2222222), wk = 0.0133333 k( 69) = ( 0.3000000 0.3000000 0.3333333), wk = 0.0133333 k( 70) = ( 0.3000000 0.3000000 0.4444444), wk = 0.0133333 Dense grid: 32537 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 5279 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 28, 26) NL pseudopotentials 0.01 Mb ( 14, 48) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 677) G-vector shells 0.00 Mb ( 342) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 28, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 17.99908, renormalised to 18.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 60.8 secs per-process dynamical memory: 26.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 67.2 secs total energy = -165.99417850 Ry Harris-Foulkes estimate = -166.29880182 Ry estimated scf accuracy < 0.67497319 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.75E-03, avg # of iterations = 2.0 total cpu time spent up to now is 70.4 secs total energy = -166.14176493 Ry Harris-Foulkes estimate = -166.18725447 Ry estimated scf accuracy < 0.13933305 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.74E-04, avg # of iterations = 1.9 total cpu time spent up to now is 73.5 secs total energy = -166.16689309 Ry Harris-Foulkes estimate = -166.16852495 Ry estimated scf accuracy < 0.00666919 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.71E-05, avg # of iterations = 3.0 total cpu time spent up to now is 76.6 secs total energy = -166.16839696 Ry Harris-Foulkes estimate = -166.16941603 Ry estimated scf accuracy < 0.00432708 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-05, avg # of iterations = 1.1 total cpu time spent up to now is 79.0 secs total energy = -166.16884249 Ry Harris-Foulkes estimate = -166.16886638 Ry estimated scf accuracy < 0.00007216 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.01E-07, avg # of iterations = 3.1 total cpu time spent up to now is 82.3 secs total energy = -166.16887825 Ry Harris-Foulkes estimate = -166.16888519 Ry estimated scf accuracy < 0.00003835 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.13E-07, avg # of iterations = 1.0 total cpu time spent up to now is 84.7 secs total energy = -166.16888028 Ry Harris-Foulkes estimate = -166.16888098 Ry estimated scf accuracy < 0.00000383 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 2.2 total cpu time spent up to now is 87.4 secs total energy = -166.16888135 Ry Harris-Foulkes estimate = -166.16888108 Ry estimated scf accuracy < 0.00000020 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 3.1 total cpu time spent up to now is 90.4 secs total energy = -166.16888148 Ry Harris-Foulkes estimate = -166.16888138 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.96E-10, avg # of iterations = 2.0 total cpu time spent up to now is 93.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 659 PWs) bands (ev): -47.0625 -47.0625 -21.1717 -21.1717 -20.3691 -20.3691 -20.2751 -20.2751 0.4484 0.4484 14.1171 14.1171 14.1256 14.1256 14.8220 14.8220 16.0163 16.0163 19.3697 19.3697 19.4017 19.4017 20.9480 20.9480 20.9721 20.9721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1153 ( 659 PWs) bands (ev): -47.0538 -47.0538 -21.1999 -21.1999 -20.4090 -20.4090 -20.2685 -20.2685 0.6613 0.6613 13.9332 13.9332 14.2177 14.2246 14.2287 14.2287 16.6333 16.6333 18.9113 18.9148 18.9148 18.9533 21.1242 21.1567 21.1567 21.1645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2305 ( 653 PWs) bands (ev): -47.0318 -47.0318 -21.2881 -21.2881 -20.4905 -20.4905 -20.2517 -20.2517 1.2445 1.2445 12.3514 12.3514 14.4842 14.4945 14.4945 14.4983 17.6710 17.6710 18.1277 18.1565 18.1565 18.1796 21.1718 21.1942 21.1942 21.2166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0494 0.0494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3458 ( 659 PWs) bands (ev): -47.0067 -47.0067 -21.4145 -21.4145 -20.5520 -20.5520 -20.2326 -20.2326 2.0220 2.0220 10.7627 10.7627 14.7850 14.7880 14.7880 14.8030 17.5777 17.6267 17.6275 17.6275 18.8023 18.8023 20.8649 20.8711 20.8711 20.9014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9801 0.5740 0.5599 0.5599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4610 ( 659 PWs) bands (ev): -46.9902 -46.9902 -21.5085 -21.5085 -20.5780 -20.5780 -20.2200 -20.2200 2.6439 2.6439 9.7001 9.7001 14.9467 14.9467 14.9581 14.9670 17.4063 17.4285 17.4654 17.4654 19.6000 19.6000 20.4972 20.4972 20.5128 20.5281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 658 PWs) bands (ev): -47.0536 -47.0536 -21.1895 -21.1895 -20.3825 -20.3825 -20.3089 -20.3089 0.6349 0.6349 13.6051 13.6051 14.2425 14.2425 15.0208 15.0208 15.6724 15.6724 19.3459 19.3459 19.7888 19.7888 20.6631 20.6631 20.8488 20.8488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.1153 ( 655 PWs) bands (ev): -47.0449 -47.0449 -21.2152 -21.2149 -20.4230 -20.4227 -20.3028 -20.3028 0.8358 0.8363 13.6928 13.6986 14.0473 14.0487 14.3181 14.3216 16.3441 16.3484 18.8685 18.8880 19.3213 19.3375 20.9123 20.9336 21.0988 21.1169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.2305 ( 656 PWs) bands (ev): -47.0231 -47.0231 -21.2962 -21.2959 -20.5076 -20.5071 -20.2857 -20.2857 1.3840 1.3847 12.4288 12.4301 14.0579 14.0643 14.4993 14.5061 17.0897 17.1025 18.1478 18.1713 18.7974 18.8055 21.0314 21.0504 21.2657 21.2866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.3458 ( 667 PWs) bands (ev): -46.9982 -46.9982 -21.4149 -21.4146 -20.5728 -20.5724 -20.2657 -20.2657 2.1069 2.1076 10.9025 10.9033 14.4221 14.4303 14.6583 14.6660 17.2566 17.2797 17.7154 17.7353 19.1307 19.1362 20.7711 20.7821 21.0771 21.0945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.4610 ( 660 PWs) bands (ev): -46.9818 -46.9818 -21.5046 -21.5045 -20.6004 -20.6003 -20.2525 -20.2525 2.6749 2.6753 9.9008 9.9011 14.6543 14.6577 14.7126 14.7168 17.1779 17.1894 17.6299 17.6379 19.7715 19.7788 20.4180 20.4182 20.7987 20.8061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5166 0.3716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 656 PWs) bands (ev): -47.0302 -47.0302 -21.2450 -21.2450 -20.4511 -20.4511 -20.3529 -20.3529 1.1483 1.1483 12.5238 12.5238 14.5615 14.5615 15.0010 15.0010 15.3547 15.3547 19.2447 19.2447 20.0934 20.0934 20.5778 20.5778 20.6062 20.6062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1153 ( 660 PWs) bands (ev): -47.0217 -47.0217 -21.2638 -21.2629 -20.4785 -20.4770 -20.3632 -20.3628 1.3147 1.3164 12.6381 12.6441 14.0498 14.0510 14.5486 14.5523 15.9766 15.9850 18.8134 18.8322 19.8373 19.8424 20.7327 20.7372 20.9640 20.9821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2305 ( 661 PWs) bands (ev): -47.0003 -47.0003 -21.3255 -21.3241 -20.5592 -20.5571 -20.3584 -20.3580 1.7628 1.7657 12.4382 12.4419 13.2106 13.2182 14.4740 14.4797 16.5696 16.5852 18.3013 18.3216 19.4069 19.4227 20.9177 20.9183 21.4005 21.4191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.3458 ( 660 PWs) bands (ev): -46.9758 -46.9758 -21.4224 -21.4212 -20.6313 -20.6297 -20.3402 -20.3400 2.3343 2.3372 11.2140 11.2156 13.5619 13.5726 14.3121 14.3169 16.8127 16.8326 18.1286 18.1441 19.5068 19.5357 20.7782 20.7919 21.5209 21.5354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4610 ( 666 PWs) bands (ev): -46.9597 -46.9597 -21.4994 -21.4989 -20.6633 -20.6627 -20.3267 -20.3266 2.7623 2.7635 10.3981 10.3989 13.8636 13.8687 14.1693 14.1711 16.7856 16.7950 18.1756 18.1816 20.0025 20.0391 20.4360 20.4665 21.4573 21.4630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.0000 ( 666 PWs) bands (ev): -47.0011 -47.0011 -21.3315 -21.3315 -20.5528 -20.5528 -20.3679 -20.3679 1.8499 1.8499 11.3714 11.3714 14.3868 14.3868 14.9569 14.9569 15.5114 15.5114 19.1218 19.1218 19.8032 19.8032 20.3216 20.3216 21.3451 21.3451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.1153 ( 661 PWs) bands (ev): -46.9929 -46.9929 -21.3422 -21.3405 -20.5687 -20.5663 -20.3931 -20.3928 1.9648 1.9687 11.4703 11.4776 13.8543 13.8588 14.7854 14.7890 15.8559 15.8661 18.8964 18.9150 19.7689 19.7920 20.7412 20.7572 21.2182 21.2297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.2305 ( 658 PWs) bands (ev): -46.9719 -46.9719 -21.3801 -21.3772 -20.6321 -20.6280 -20.4168 -20.4159 2.2674 2.2736 11.6193 11.6242 13.0299 13.0442 14.3596 14.3637 16.3892 16.4065 18.7489 18.7668 19.5584 19.5959 21.1765 21.2022 21.4139 21.4322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.3458 ( 662 PWs) bands (ev): -46.9479 -46.9479 -21.4476 -21.4451 -20.7074 -20.7039 -20.4095 -20.4089 2.6314 2.6371 11.3191 11.3224 12.7851 12.8080 13.8983 13.9010 16.7100 16.7290 18.8230 18.8352 19.6325 19.6771 21.0769 21.1117 21.8998 21.9126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.4610 ( 664 PWs) bands (ev): -46.9322 -46.9322 -21.5062 -21.5053 -20.7445 -20.7432 -20.3983 -20.3981 2.8850 2.8873 10.8957 10.8971 12.9144 12.9245 13.6134 13.6143 16.7645 16.7728 18.9423 18.9468 20.1491 20.1955 20.7182 20.7614 22.1224 22.1272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 660 PWs) bands (ev): -46.9775 -46.9775 -21.4154 -21.4154 -20.6249 -20.6249 -20.3729 -20.3729 2.4995 2.4995 10.4769 10.4769 13.9819 13.9819 15.2719 15.2719 15.3706 15.3706 19.0243 19.0243 19.9911 19.9911 20.1629 20.1629 21.8196 21.8196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1153 ( 666 PWs) bands (ev): -46.9694 -46.9694 -21.4203 -21.4180 -20.6372 -20.6344 -20.4037 -20.4036 2.5614 2.5678 10.5635 10.5729 13.6094 13.6168 14.9259 14.9293 15.7657 15.7761 19.1456 19.1669 19.8558 19.8836 20.4683 20.4876 21.6704 21.6897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2305 ( 660 PWs) bands (ev): -46.9488 -46.9488 -21.4402 -21.4364 -20.6898 -20.6844 -20.4461 -20.4451 2.7193 2.7290 10.7673 10.7747 13.0150 13.0347 14.2228 14.2258 16.4550 16.4719 19.3584 19.3758 19.5994 19.6407 21.2417 21.2592 21.5117 21.5465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3458 ( 661 PWs) bands (ev): -46.9253 -46.9253 -21.4837 -21.4802 -20.7649 -20.7600 -20.4510 -20.4501 2.8915 2.8999 10.9627 10.9693 12.5258 12.5585 13.5854 13.5872 16.9928 17.0094 19.5440 19.5527 19.6970 19.7420 21.3420 21.3887 22.0578 22.0705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4610 ( 652 PWs) bands (ev): -46.9099 -46.9099 -21.5260 -21.5246 -20.8063 -20.8044 -20.4434 -20.4431 2.9997 3.0030 11.1046 11.1142 12.2167 12.2370 13.2251 13.2257 17.2279 17.2344 19.6576 19.6613 20.2346 20.2768 20.9970 21.0403 22.5712 22.5756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 660 PWs) bands (ev): -46.9685 -46.9685 -21.4504 -21.4504 -20.6498 -20.6498 -20.3738 -20.3738 2.7765 2.7765 10.1274 10.1274 13.8419 13.8419 15.2537 15.2537 15.3912 15.3912 18.9875 18.9875 20.1058 20.1058 20.1822 20.1822 21.9761 21.9761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1153 ( 674 PWs) bands (ev): -46.9605 -46.9605 -21.4532 -21.4508 -20.6610 -20.6582 -20.4061 -20.4061 2.8138 2.8215 10.2116 10.2222 13.5087 13.5173 14.9661 14.9694 15.7037 15.7140 19.3208 19.3469 19.9637 19.9936 20.3041 20.3283 21.8415 21.8644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2305 ( 666 PWs) bands (ev): -46.9400 -46.9400 -21.4669 -21.4628 -20.7102 -20.7045 -20.4543 -20.4533 2.9067 2.9180 10.4346 10.4434 12.9931 13.0147 14.1639 14.1666 16.5153 16.5313 19.6251 19.6771 19.7018 19.7333 21.0773 21.1005 21.6439 21.6843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3458 ( 658 PWs) bands (ev): -46.9166 -46.9166 -21.5016 -21.4977 -20.7848 -20.7794 -20.4642 -20.4633 2.9974 3.0070 10.7409 10.7470 12.4848 12.5191 13.4713 13.4728 17.2112 17.2255 19.7189 19.7712 19.8764 19.8927 21.4181 21.4700 22.0658 22.0791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4610 ( 654 PWs) bands (ev): -46.9013 -46.9013 -21.5375 -21.5359 -20.8277 -20.8256 -20.4582 -20.4579 3.0481 3.0517 11.1047 11.1200 11.9914 12.0181 13.0878 13.0883 17.5755 17.5803 19.9612 19.9644 20.2276 20.2646 21.1114 21.1527 22.7231 22.7273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9831 0.9761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 659 PWs) bands (ev): -47.0374 -47.0374 -21.2277 -21.2244 -20.4240 -20.4230 -20.3492 -20.3465 0.9842 0.9861 12.8612 12.8667 14.4085 14.4194 15.1874 15.1894 15.2882 15.2907 19.2432 19.2547 20.2120 20.2214 20.3930 20.4033 20.6664 20.6798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.1153 ( 658 PWs) bands (ev): -47.0289 -47.0289 -21.2482 -21.2452 -20.4562 -20.4553 -20.3536 -20.3495 1.1624 1.1645 12.9973 13.0044 14.0142 14.0213 14.4530 14.4668 16.0787 16.0903 18.7615 18.7923 19.8328 19.8574 20.6124 20.6360 21.0542 21.0771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.2305 ( 657 PWs) bands (ev): -47.0073 -47.0073 -21.3156 -21.3132 -20.5413 -20.5390 -20.3423 -20.3377 1.6431 1.6456 12.5316 12.5353 13.3694 13.3784 14.4617 14.4734 16.7142 16.7377 18.1651 18.2051 19.3618 19.3782 20.8100 20.8375 21.4150 21.4451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.3458 ( 659 PWs) bands (ev): -46.9827 -46.9827 -21.4192 -21.4176 -20.6124 -20.6097 -20.3224 -20.3181 2.2632 2.2654 11.1379 11.1406 13.7839 13.7939 14.4265 14.4370 16.9166 16.9444 17.9666 17.9971 19.4916 19.5038 20.6388 20.6598 21.4428 21.4705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.4610 ( 661 PWs) bands (ev): -46.9665 -46.9665 -21.5004 -21.4993 -20.6435 -20.6407 -20.3085 -20.3045 2.7348 2.7357 10.2519 10.2544 13.9977 14.0073 14.4338 14.4462 16.8531 16.8665 18.0152 18.0288 19.9840 19.9984 20.3329 20.3470 21.2956 21.3143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0000 ( 667 PWs) bands (ev): -47.0112 -47.0112 -21.3009 -21.2917 -20.5189 -20.5090 -20.3729 -20.3725 1.5927 1.5981 11.8518 11.8551 14.5533 14.5708 14.5981 14.6017 15.6680 15.6762 19.0666 19.0810 19.6906 19.6961 20.4651 20.4781 21.1807 21.1949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.1153 ( 659 PWs) bands (ev): -47.0029 -47.0029 -21.3136 -21.3051 -20.5327 -20.5266 -20.3973 -20.3938 1.7282 1.7340 11.9866 11.9939 13.8582 13.8668 14.5356 14.5527 16.0406 16.0582 18.6690 18.7060 19.9344 19.9615 20.6080 20.6180 21.1829 21.1931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.2305 ( 657 PWs) bands (ev): -46.9817 -46.9817 -21.3590 -21.3522 -20.5991 -20.5964 -20.4134 -20.4047 2.0860 2.0919 12.2022 12.2099 12.8094 12.8191 14.3049 14.3169 16.5106 16.5360 18.4319 18.4741 19.7657 19.7943 20.7393 20.7713 21.5769 21.6097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.3458 ( 659 PWs) bands (ev): -46.9576 -46.9576 -21.4368 -21.4320 -20.6761 -20.6712 -20.4004 -20.3909 2.5273 2.5320 11.4185 11.4240 12.8689 12.8809 14.0660 14.0740 16.6931 16.7175 18.5642 18.5942 19.7642 19.7972 20.6802 20.7122 21.8982 21.9279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.4610 ( 660 PWs) bands (ev): -46.9417 -46.9417 -21.5023 -21.4990 -20.7129 -20.7075 -20.3874 -20.3781 2.8441 2.8460 10.7620 10.7686 13.0068 13.0127 14.0357 14.0449 16.6433 16.6563 18.7324 18.7497 20.1395 20.1819 20.4446 20.4824 21.9761 21.9952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.0000 ( 661 PWs) bands (ev): -46.9848 -46.9848 -21.3874 -21.3723 -20.6109 -20.5925 -20.3843 -20.3826 2.2760 2.2861 10.9278 10.9297 14.1324 14.1357 14.4911 14.5126 16.0119 16.0261 18.8890 18.9045 19.5255 19.5262 20.3242 20.3385 21.8109 21.8262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.1153 ( 659 PWs) bands (ev): -46.9767 -46.9767 -21.3931 -21.3789 -20.6178 -20.6024 -20.4159 -20.4151 2.3590 2.3694 11.0379 11.0469 13.6338 13.6418 14.4524 14.4702 16.1683 16.1868 18.7807 18.8185 19.8296 19.8547 20.4760 20.4982 21.6482 21.6634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.2305 ( 660 PWs) bands (ev): -46.9560 -46.9560 -21.4183 -21.4064 -20.6620 -20.6556 -20.4602 -20.4521 2.5698 2.5800 11.2546 11.2631 12.8873 12.9022 14.0480 14.0582 16.5390 16.5607 18.9805 19.0220 19.7911 19.8291 20.9241 20.9522 21.6711 21.7022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.3458 ( 659 PWs) bands (ev): -46.9323 -46.9323 -21.4697 -21.4608 -20.7356 -20.7313 -20.4623 -20.4502 2.8120 2.8195 11.2709 11.2795 12.3583 12.3807 13.7155 13.7211 16.8204 16.8414 19.3528 19.3842 19.8041 19.8471 20.9580 20.9994 22.1645 22.1952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.4610 ( 660 PWs) bands (ev): -46.9168 -46.9168 -21.5180 -21.5114 -20.7775 -20.7724 -20.4527 -20.4402 2.9731 2.9759 11.1157 11.1274 12.1111 12.1211 13.6657 13.6730 16.8835 16.8967 19.5719 19.5914 20.2263 20.2707 20.7092 20.7524 22.5199 22.5381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196-0.0000 ( 665 PWs) bands (ev): -46.9685 -46.9685 -21.4467 -21.4282 -20.6630 -20.6399 -20.3882 -20.3856 2.7539 2.7679 10.3549 10.3616 13.8849 13.8884 14.3263 14.3467 16.1983 16.2140 18.7791 18.7953 19.7458 19.7533 20.1475 20.1726 22.1403 22.1563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.1153 ( 667 PWs) bands (ev): -46.9604 -46.9604 -21.4487 -21.4311 -20.6675 -20.6469 -20.4228 -20.4218 2.7965 2.8109 10.4497 10.4619 13.4889 13.4975 14.3243 14.3419 16.2139 16.2297 19.1018 19.1370 19.8476 19.8765 20.2208 20.2548 21.9670 21.9846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.2305 ( 667 PWs) bands (ev): -46.9400 -46.9400 -21.4626 -21.4475 -20.7019 -20.6905 -20.4796 -20.4732 2.8985 2.9119 10.6570 10.6669 12.9464 12.9660 13.8353 13.8451 16.6381 16.6553 19.5145 19.5599 19.8058 19.8368 20.8802 20.8980 21.7683 21.8016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.3458 ( 656 PWs) bands (ev): -46.9166 -46.9166 -21.4985 -21.4868 -20.7697 -20.7649 -20.4931 -20.4810 3.0032 3.0126 10.8658 10.8712 12.3183 12.3423 13.5034 13.5089 17.1251 17.1426 19.7743 19.8194 19.9821 20.0024 21.1703 21.2066 22.1901 22.2224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.4610 ( 652 PWs) bands (ev): -46.9013 -46.9013 -21.5359 -21.5269 -20.8131 -20.8095 -20.4869 -20.4736 3.0654 3.0687 11.1321 11.1495 11.6852 11.7054 13.4518 13.4586 17.3577 17.3733 20.1174 20.1268 20.2882 20.3282 20.9174 20.9555 22.7908 22.8086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 664 PWs) bands (ev): -46.9876 -46.9876 -21.3726 -21.3513 -20.6032 -20.5760 -20.3973 -20.3937 2.1903 2.2039 11.2316 11.2318 14.0835 14.1096 14.2118 14.2168 16.2871 16.3010 18.7556 18.7759 19.2221 19.2228 20.3932 20.4102 21.8735 21.8936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.1153 ( 663 PWs) bands (ev): -46.9795 -46.9795 -21.3795 -21.3596 -20.6054 -20.5827 -20.4312 -20.4300 2.2804 2.2935 11.3819 11.3910 13.4977 13.5063 14.2029 14.2189 16.4475 16.4724 18.4865 18.5339 19.8055 19.8304 20.4581 20.4809 21.7013 21.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2305 ( 658 PWs) bands (ev): -46.9587 -46.9587 -21.4078 -21.3916 -20.6405 -20.6350 -20.4800 -20.4673 2.5121 2.5231 11.7211 11.7357 12.5574 12.5622 13.9139 13.9249 16.6484 16.6755 18.7867 18.8368 20.0271 20.0467 20.6235 20.6444 21.7711 21.7986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.3458 ( 660 PWs) bands (ev): -46.9350 -46.9350 -21.4631 -21.4514 -20.7159 -20.7100 -20.4793 -20.4605 2.7839 2.7911 11.6132 11.6268 12.0346 12.0409 13.7809 13.7889 16.7508 16.7742 19.3219 19.3610 20.0443 20.0605 20.5598 20.5882 22.2468 22.2804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4610 ( 654 PWs) bands (ev): -46.9194 -46.9194 -21.5140 -21.5053 -20.7590 -20.7502 -20.4674 -20.4484 2.9687 2.9712 11.1492 11.1647 11.9670 11.9697 13.9478 13.9574 16.7042 16.7193 19.6174 19.6434 20.2994 20.3328 20.4304 20.4510 22.5420 22.5647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619-0.0000 ( 665 PWs) bands (ev): -46.9685 -46.9685 -21.4315 -21.3998 -20.6756 -20.6336 -20.4120 -20.4049 2.7250 2.7473 10.8352 10.8431 13.4644 13.4913 13.9599 13.9661 16.8877 16.9075 18.4817 18.5049 19.0848 19.0890 20.1330 20.1572 22.3814 22.4041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.1153 ( 660 PWs) bands (ev): -46.9604 -46.9604 -21.4345 -21.4047 -20.6715 -20.6329 -20.4533 -20.4477 2.7711 2.7919 10.9673 10.9807 13.1741 13.1853 13.7956 13.8017 16.8127 16.8365 18.6225 18.6681 19.6060 19.6308 20.1884 20.2201 22.1683 22.1865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.2305 ( 659 PWs) bands (ev): -46.9400 -46.9400 -21.4512 -21.4264 -20.6799 -20.6607 -20.5254 -20.5169 2.8858 2.9018 11.1728 11.1875 12.6367 12.6432 13.4250 13.4319 16.8554 16.8771 19.2641 19.3032 19.9556 19.9675 20.6773 20.6820 21.9150 21.9309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.3458 ( 657 PWs) bands (ev): -46.9167 -46.9167 -21.4904 -21.4719 -20.7376 -20.7336 -20.5447 -20.5209 3.0125 3.0217 11.1447 11.1522 11.9876 12.0000 13.5332 13.5425 17.0096 17.0302 19.9109 19.9384 20.1137 20.1357 20.8362 20.8607 22.3102 22.3455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.4610 ( 648 PWs) bands (ev): -46.9013 -46.9013 -21.5300 -21.5155 -20.7847 -20.7754 -20.5355 -20.5096 3.0938 3.0966 11.1096 11.1166 11.4431 11.4621 13.8664 13.8758 17.0635 17.0816 20.1891 20.2087 20.4634 20.4755 20.7096 20.7336 22.8763 22.8999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 672 PWs) bands (ev): -46.9612 -46.9612 -21.4539 -21.4181 -20.7044 -20.6568 -20.4161 -20.4079 2.9447 2.9711 10.7093 10.7218 13.1755 13.2015 13.8746 13.8812 17.1101 17.1317 18.3742 18.3985 19.3102 19.3230 19.7674 19.8124 22.5624 22.5859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1153 ( 661 PWs) bands (ev): -46.9532 -46.9532 -21.4557 -21.4219 -20.6984 -20.6539 -20.4595 -20.4523 2.9718 2.9961 10.8204 10.8369 13.0353 13.0498 13.6247 13.6261 16.9074 16.9251 18.9782 19.0133 19.4226 19.4386 19.9526 19.9929 22.3500 22.3692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2305 ( 664 PWs) bands (ev): -46.9329 -46.9329 -21.4685 -21.4402 -20.6979 -20.6713 -20.5392 -20.5340 3.0374 3.0556 10.9455 10.9595 12.8521 12.8683 13.0533 13.0659 16.9578 16.9754 19.5302 19.5497 19.8984 19.9232 20.6159 20.6268 21.9883 22.0050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.3458 ( 657 PWs) bands (ev): -46.9097 -46.9097 -21.5021 -21.4807 -20.7445 -20.7408 -20.5695 -20.5447 3.1066 3.1165 10.8764 10.8785 12.0580 12.0727 13.4335 13.4438 17.1836 17.2033 19.8198 19.8427 20.3528 20.3681 21.1585 21.1705 22.2052 22.2428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4610 ( 651 PWs) bands (ev): -46.8944 -46.8944 -21.5375 -21.5205 -20.7919 -20.7829 -20.5621 -20.5340 3.1488 3.1515 10.8302 10.8323 11.4906 11.5137 13.8337 13.8430 17.3136 17.3347 20.1213 20.1391 20.5622 20.5853 21.1087 21.1496 22.9581 22.9815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196-0.0000 ( 660 PWs) bands (ev): -46.9584 -46.9584 -21.4519 -21.4082 -20.7254 -20.6661 -20.4292 -20.4179 3.0125 3.0437 11.1669 11.1781 12.4290 12.4611 13.8875 13.8955 17.7178 17.7542 18.1876 18.2144 18.8513 18.8557 19.5897 19.6341 22.7434 22.7689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.1153 ( 661 PWs) bands (ev): -46.9504 -46.9504 -21.4539 -21.4128 -20.7142 -20.6572 -20.4778 -20.4660 3.0342 3.0626 11.3228 11.3403 12.3170 12.3403 13.5420 13.5501 17.3219 17.3443 18.7645 18.8019 19.2604 19.2851 19.7747 19.8206 22.5238 22.5458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.2305 ( 660 PWs) bands (ev): -46.9301 -46.9301 -21.4673 -21.4332 -20.6898 -20.6462 -20.5791 -20.5733 3.0888 3.1090 11.2793 11.2984 12.4889 12.4982 12.8495 12.8585 17.1537 17.1740 19.3144 19.3227 20.0453 20.0743 20.5072 20.5218 22.0956 22.1020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.3458 ( 649 PWs) bands (ev): -46.9070 -46.9070 -21.5010 -21.4754 -20.7182 -20.7091 -20.6255 -20.5876 3.1497 3.1596 10.8761 10.8838 11.9687 11.9900 13.3954 13.4045 17.2103 17.2315 19.7735 19.7760 20.4086 20.4120 21.3993 21.4261 22.0994 22.1341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.4610 ( 642 PWs) bands (ev): -46.8918 -46.8918 -21.5362 -21.5159 -20.7723 -20.7548 -20.6114 -20.5709 3.1889 3.1912 10.6038 10.6052 11.5296 11.5586 13.9936 14.0030 17.2823 17.3045 20.0864 20.0905 20.4623 20.4858 21.4885 21.5370 22.9862 23.0103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.6308 ev ! total energy = -166.16888168 Ry Harris-Foulkes estimate = -166.16888150 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -38.12581077 Ry hartree contribution = 30.17206569 Ry xc contribution = -26.14815432 Ry ewald contribution = -132.06695694 Ry smearing contrib. (-TS) = -0.00002535 Ry convergence has been achieved in 10 iterations Writing output data file VN.save init_run : 5.20s CPU 20.88s WALL ( 1 calls) electrons : 29.14s CPU 32.75s WALL ( 1 calls) Called by init_run: wfcinit : 1.19s CPU 2.14s WALL ( 1 calls) potinit : 0.53s CPU 2.35s WALL ( 1 calls) Called by electrons: c_bands : 23.58s CPU 24.20s WALL ( 10 calls) sum_band : 4.04s CPU 4.78s WALL ( 10 calls) v_of_rho : 0.37s CPU 1.18s WALL ( 11 calls) v_h : 0.02s CPU 0.03s WALL ( 11 calls) v_xc : 0.34s CPU 0.72s WALL ( 11 calls) newd : 0.79s CPU 1.11s WALL ( 11 calls) mix_rho : 0.40s CPU 1.48s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.06s WALL ( 1470 calls) cegterg : 22.79s CPU 22.89s WALL ( 700 calls) Called by sum_band: sum_band:bec : 0.31s CPU 0.44s WALL ( 700 calls) addusdens : 0.20s CPU 0.20s WALL ( 10 calls) Called by *egterg: h_psi : 13.50s CPU 14.50s WALL ( 2272 calls) s_psi : 0.76s CPU 1.11s WALL ( 2272 calls) g_psi : 0.01s CPU 0.01s WALL ( 1502 calls) cdiaghg : 4.80s CPU 4.88s WALL ( 2202 calls) cegterg:over : 1.79s CPU 1.44s WALL ( 1502 calls) cegterg:upda : 0.02s CPU 0.07s WALL ( 1502 calls) cegterg:last : 0.00s CPU 0.04s WALL ( 700 calls) Called by h_psi: h_psi:vloc : 11.17s CPU 11.95s WALL ( 2272 calls) h_psi:vnl : 2.33s CPU 2.53s WALL ( 2272 calls) add_vuspsi : 0.25s CPU 0.72s WALL ( 2272 calls) General routines calbec : 2.82s CPU 2.22s WALL ( 2972 calls) fft : 0.64s CPU 1.33s WALL ( 325 calls) ffts : 0.06s CPU 0.16s WALL ( 84 calls) fftw : 12.82s CPU 13.72s WALL ( 206380 calls) interpolate : 0.16s CPU 0.28s WALL ( 84 calls) Parallel routines fft_scatter : 10.56s CPU 10.96s WALL ( 206789 calls) PWSCF : 0m40.12s CPU 1m42.01s WALL This run was terminated on: 17:30:45 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=