Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:51:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 17 11 3 335 174 31 Max 18 12 4 341 182 36 Sum 613 409 121 12161 6371 1165 bravais-lattice index = 14 lattice parameter (alat) = 5.4093 a.u. unit-cell volume = 134.2753 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.409341 celldm(2)= 1.000000 celldm(3)= 0.979563 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 0.979563 ) 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 1.020863 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 Mo 14.00 95.94000 Mo( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 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 = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -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 = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] 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 0.1134292), wk = 0.0022222 k( 3) = ( 0.0000000 0.0000000 0.2268585), wk = 0.0022222 k( 4) = ( 0.0000000 0.0000000 0.3402877), wk = 0.0022222 k( 5) = ( 0.0000000 0.0000000 0.4537169), wk = 0.0022222 k( 6) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0066667 k( 7) = ( 0.0000000 0.1154701 0.1134292), wk = 0.0133333 k( 8) = ( 0.0000000 0.1154701 0.2268585), wk = 0.0133333 k( 9) = ( 0.0000000 0.1154701 0.3402877), wk = 0.0133333 k( 10) = ( 0.0000000 0.1154701 0.4537169), wk = 0.0133333 k( 11) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0066667 k( 12) = ( 0.0000000 0.2309401 0.1134292), wk = 0.0133333 k( 13) = ( 0.0000000 0.2309401 0.2268585), wk = 0.0133333 k( 14) = ( 0.0000000 0.2309401 0.3402877), wk = 0.0133333 k( 15) = ( 0.0000000 0.2309401 0.4537169), wk = 0.0133333 k( 16) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0066667 k( 17) = ( 0.0000000 0.3464102 0.1134292), wk = 0.0133333 k( 18) = ( 0.0000000 0.3464102 0.2268585), wk = 0.0133333 k( 19) = ( 0.0000000 0.3464102 0.3402877), wk = 0.0133333 k( 20) = ( 0.0000000 0.3464102 0.4537169), wk = 0.0133333 k( 21) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0066667 k( 22) = ( 0.0000000 0.4618802 0.1134292), wk = 0.0133333 k( 23) = ( 0.0000000 0.4618802 0.2268585), wk = 0.0133333 k( 24) = ( 0.0000000 0.4618802 0.3402877), wk = 0.0133333 k( 25) = ( 0.0000000 0.4618802 0.4537169), wk = 0.0133333 k( 26) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0033333 k( 27) = ( 0.0000000 -0.5773503 0.1134292), wk = 0.0066667 k( 28) = ( 0.0000000 -0.5773503 0.2268585), wk = 0.0066667 k( 29) = ( 0.0000000 -0.5773503 0.3402877), wk = 0.0066667 k( 30) = ( 0.0000000 -0.5773503 0.4537169), wk = 0.0066667 k( 31) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0066667 k( 32) = ( 0.1000000 0.1732051 0.1134292), wk = 0.0133333 k( 33) = ( 0.1000000 0.1732051 0.2268585), wk = 0.0133333 k( 34) = ( 0.1000000 0.1732051 0.3402877), wk = 0.0133333 k( 35) = ( 0.1000000 0.1732051 0.4537169), wk = 0.0133333 k( 36) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0133333 k( 37) = ( 0.1000000 0.2886751 0.1134292), wk = 0.0266667 k( 38) = ( 0.1000000 0.2886751 0.2268585), wk = 0.0266667 k( 39) = ( 0.1000000 0.2886751 0.3402877), wk = 0.0266667 k( 40) = ( 0.1000000 0.2886751 0.4537169), wk = 0.0266667 k( 41) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0133333 k( 42) = ( 0.1000000 0.4041452 0.1134292), wk = 0.0266667 k( 43) = ( 0.1000000 0.4041452 0.2268585), wk = 0.0266667 k( 44) = ( 0.1000000 0.4041452 0.3402877), wk = 0.0266667 k( 45) = ( 0.1000000 0.4041452 0.4537169), wk = 0.0266667 k( 46) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0133333 k( 47) = ( 0.1000000 0.5196152 0.1134292), wk = 0.0266667 k( 48) = ( 0.1000000 0.5196152 0.2268585), wk = 0.0266667 k( 49) = ( 0.1000000 0.5196152 0.3402877), wk = 0.0266667 k( 50) = ( 0.1000000 0.5196152 0.4537169), wk = 0.0266667 k( 51) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0066667 k( 52) = ( 0.2000000 0.3464102 0.1134292), wk = 0.0133333 k( 53) = ( 0.2000000 0.3464102 0.2268585), wk = 0.0133333 k( 54) = ( 0.2000000 0.3464102 0.3402877), wk = 0.0133333 k( 55) = ( 0.2000000 0.3464102 0.4537169), wk = 0.0133333 k( 56) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0133333 k( 57) = ( 0.2000000 0.4618802 0.1134292), wk = 0.0266667 k( 58) = ( 0.2000000 0.4618802 0.2268585), wk = 0.0266667 k( 59) = ( 0.2000000 0.4618802 0.3402877), wk = 0.0266667 k( 60) = ( 0.2000000 0.4618802 0.4537169), wk = 0.0266667 k( 61) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0066667 k( 62) = ( 0.2000000 0.5773503 0.1134292), wk = 0.0133333 k( 63) = ( 0.2000000 0.5773503 0.2268585), wk = 0.0133333 k( 64) = ( 0.2000000 0.5773503 0.3402877), wk = 0.0133333 k( 65) = ( 0.2000000 0.5773503 0.4537169), wk = 0.0133333 k( 66) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0066667 k( 67) = ( 0.3000000 0.5196152 0.1134292), wk = 0.0133333 k( 68) = ( 0.3000000 0.5196152 0.2268585), wk = 0.0133333 k( 69) = ( 0.3000000 0.5196152 0.3402877), wk = 0.0133333 k( 70) = ( 0.3000000 0.5196152 0.4537169), 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: 12161 G-vectors FFT dimensions: ( 32, 32, 30) Smooth grid: 6371 G-vectors FFT dimensions: ( 25, 25, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 54, 22) NL pseudopotentials 0.01 Mb ( 27, 34) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 337) G-vector shells 0.00 Mb ( 177) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 54, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.02 Mb ( 34, 2, 22) Arrays for rho mixing 0.12 Mb ( 1024, 8) Initial potential from superposition of free atoms starting charge 13.99910, renormalised to 14.00000 Starting wfc are 20 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 1.5 secs per-process dynamical memory: 12.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 1.3 total cpu time spent up to now is 3.7 secs total energy = -139.47141528 Ry Harris-Foulkes estimate = -139.48863050 Ry estimated scf accuracy < 0.03329191 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-04, avg # of iterations = 2.0 total cpu time spent up to now is 4.9 secs total energy = -139.47794966 Ry Harris-Foulkes estimate = -139.48186735 Ry estimated scf accuracy < 0.00658815 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-05, avg # of iterations = 2.1 total cpu time spent up to now is 6.1 secs total energy = -139.47947339 Ry Harris-Foulkes estimate = -139.47952354 Ry estimated scf accuracy < 0.00024816 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-06, avg # of iterations = 2.2 total cpu time spent up to now is 7.2 secs total energy = -139.47950131 Ry Harris-Foulkes estimate = -139.47950402 Ry estimated scf accuracy < 0.00000631 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 1.8 total cpu time spent up to now is 8.3 secs total energy = -139.47950256 Ry Harris-Foulkes estimate = -139.47950257 Ry estimated scf accuracy < 0.00000016 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 2.0 total cpu time spent up to now is 9.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 779 PWs) bands (ev): -45.0959 -45.0959 -20.4543 -20.4543 -17.9463 -17.9463 -17.8277 -17.8277 9.7661 9.7661 12.5512 12.5512 15.2148 15.2148 15.3956 15.3956 18.8947 18.8947 19.0230 19.0230 29.0921 29.0921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1134 ( 798 PWs) bands (ev): -45.0870 -45.0870 -20.4807 -20.4807 -18.0054 -18.0054 -17.8201 -17.8201 10.0528 10.0528 12.8288 12.8288 15.2667 15.2667 15.4491 15.4491 18.6177 18.6177 18.7433 18.7433 27.7780 27.7780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2269 ( 798 PWs) bands (ev): -45.0624 -45.0624 -20.5531 -20.5531 -18.1434 -18.1434 -17.8005 -17.8005 10.7707 10.7707 13.6283 13.6283 15.4016 15.4016 15.5880 15.5880 17.9820 17.9820 18.1014 18.1014 25.5483 25.5483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3403 ( 798 PWs) bands (ev): -45.0343 -45.0343 -20.6467 -20.6467 -18.2816 -18.2816 -17.7781 -17.7781 11.6037 11.6037 14.6952 14.6952 15.5608 15.5608 15.7528 15.7528 17.3458 17.3458 17.4596 17.4596 23.7798 23.7798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4537 ( 780 PWs) bands (ev): -45.0151 -45.0151 -20.7139 -20.7139 -18.3612 -18.3612 -17.7631 -17.7631 12.1980 12.1980 15.4300 15.4300 15.6679 15.6679 15.8646 15.8646 16.9674 16.9674 17.0798 17.0798 22.9482 22.9482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 801 PWs) bands (ev): -45.0846 -45.0846 -20.4819 -20.4819 -17.9662 -17.9662 -17.8799 -17.8799 10.0954 10.0954 12.6982 12.6982 15.0069 15.0069 15.6161 15.6161 18.5949 18.5949 18.9142 18.9142 29.7635 29.7636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.1134 ( 792 PWs) bands (ev): -45.0747 -45.0747 -20.5065 -20.5065 -18.0231 -18.0231 -17.8741 -17.8741 10.3806 10.3806 12.9719 12.9719 15.0645 15.0645 15.6674 15.6674 18.3064 18.3064 18.6283 18.6283 28.3711 28.3711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.2269 ( 794 PWs) bands (ev): -45.0502 -45.0502 -20.5752 -20.5752 -18.1610 -18.1610 -17.8553 -17.8553 11.0890 11.0890 13.7391 13.7391 15.2160 15.2160 15.8009 15.8009 17.6994 17.6994 17.9762 17.9762 26.0882 26.0882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.3403 ( 791 PWs) bands (ev): -45.0221 -45.0221 -20.6644 -20.6644 -18.3007 -18.3007 -17.8326 -17.8326 11.9188 11.9188 14.5503 14.5503 15.4039 15.4039 15.9610 15.9610 17.2851 17.2851 17.4495 17.4495 24.1588 24.1588 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.4537 ( 792 PWs) bands (ev): -45.0038 -45.0038 -20.7291 -20.7291 -18.3818 -18.3818 -17.8175 -17.8175 12.5559 12.5559 14.6915 14.6915 15.5296 15.5296 16.0730 16.0730 16.9167 16.9167 17.8313 17.8313 23.0286 23.0286 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 0.3720 0.3720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 807 PWs) bands (ev): -45.0530 -45.0530 -20.5582 -20.5582 -18.0886 -18.0886 -17.9356 -17.9356 10.9443 10.9443 13.0400 13.0400 14.5424 14.5424 16.4538 16.4538 17.8199 17.8199 18.7590 18.7590 29.6454 29.6454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1134 ( 801 PWs) bands (ev): -45.0432 -45.0432 -20.5792 -20.5792 -18.1148 -18.1148 -17.9612 -17.9612 11.2138 11.2138 13.3003 13.3003 14.6118 14.6118 16.4969 16.4969 17.5377 17.5377 18.4579 18.4579 29.6801 29.6801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2269 ( 799 PWs) bands (ev): -45.0189 -45.0189 -20.6383 -20.6383 -18.2241 -18.2241 -17.9732 -17.9732 11.8405 11.8405 13.9417 13.9417 14.8556 14.8556 16.6056 16.6056 17.0811 17.0811 17.7793 17.7793 27.2699 27.2699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.3403 ( 790 PWs) bands (ev): -44.9909 -44.9909 -20.7160 -20.7160 -18.3590 -18.3590 -17.9583 -17.9583 12.5365 12.5365 14.1559 14.1559 15.2365 15.2365 16.7198 16.7198 17.1119 17.1119 17.5670 17.5670 25.0088 25.0088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4537 ( 801 PWs) bands (ev): -44.9731 -44.9731 -20.7732 -20.7732 -18.4410 -18.4410 -17.9448 -17.9448 13.1894 13.1894 13.7775 13.7775 15.3541 15.3541 16.6291 16.6291 16.9053 16.9053 19.0088 19.0088 23.2340 23.2340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.0000 ( 800 PWs) bands (ev): -45.0130 -45.0130 -20.6618 -20.6618 -18.2707 -18.2707 -17.9552 -17.9552 11.8070 11.8070 13.1341 13.1341 14.9232 14.9232 17.0211 17.0211 17.6993 17.6993 18.5849 18.5849 27.2726 27.2726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.1134 ( 796 PWs) bands (ev): -45.0035 -45.0035 -20.6784 -20.6784 -18.2824 -18.2824 -17.9961 -17.9961 12.0090 12.0090 13.3888 13.3888 14.8940 14.8940 16.9405 16.9405 17.7044 17.7044 18.2895 18.2895 27.6539 27.6539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.2269 ( 798 PWs) bands (ev): -44.9797 -44.9797 -20.7261 -20.7261 -18.3438 -18.3438 -18.0587 -18.0587 12.3956 12.3956 13.7039 13.7039 15.2943 15.2943 16.9871 16.9871 17.4027 17.4027 17.9561 17.9561 27.5514 27.5514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.3403 ( 794 PWs) bands (ev): -44.9522 -44.9522 -20.7900 -20.7900 -18.4522 -18.4522 -18.0745 -18.0745 12.6695 12.6695 13.5005 13.5005 16.2405 16.2405 16.7457 16.7457 17.9055 17.9055 18.0387 18.0387 25.5037 25.5037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.4537 ( 801 PWs) bands (ev): -44.9346 -44.9346 -20.8377 -20.8377 -18.5283 -18.5283 -18.0701 -18.0701 12.6703 12.6703 13.4468 13.4468 16.3371 16.3371 16.5535 16.5535 18.0702 18.0702 19.9644 19.9644 23.3765 23.3765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 796 PWs) bands (ev): -44.9806 -44.9806 -20.7534 -20.7534 -18.4099 -18.4099 -17.9651 -17.9651 11.9676 11.9676 13.3759 13.3759 16.1109 16.1109 16.4717 16.4717 18.4369 18.4369 18.9899 18.9899 25.2289 25.2289 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 0.0351 0.0351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1134 ( 807 PWs) bands (ev): -44.9717 -44.9717 -20.7669 -20.7669 -18.4182 -18.4182 -18.0104 -18.0104 12.0990 12.0990 13.7365 13.7365 15.1042 15.1042 17.4650 17.4650 18.0694 18.0694 19.0319 19.0319 25.3671 25.3671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2269 ( 802 PWs) bands (ev): -44.9479 -44.9479 -20.8054 -20.8054 -18.4598 -18.4598 -18.0946 -18.0946 12.3928 12.3928 13.5518 13.5518 15.4529 15.4529 17.2853 17.2853 18.4199 18.4199 19.1116 19.1116 25.4105 25.4105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3403 ( 806 PWs) bands (ev): -44.9210 -44.9210 -20.8584 -20.8584 -18.5439 -18.5439 -18.1381 -18.1381 12.5291 12.5291 12.9185 12.9185 16.5342 16.5342 17.2855 17.2855 19.1588 19.1588 19.3092 19.3092 24.5866 24.5866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4537 ( 806 PWs) bands (ev): -44.9033 -44.9033 -20.8986 -20.8986 -18.6104 -18.6104 -18.1456 -18.1456 12.1506 12.1506 13.0525 13.0525 16.1083 16.1083 18.5765 18.5765 19.2416 19.2416 20.6523 20.6523 23.0147 23.0147 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 0.0424 0.0424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 804 PWs) bands (ev): -44.9685 -44.9685 -20.7903 -20.7903 -18.4607 -18.4607 -17.9683 -17.9683 11.8893 11.8893 13.5787 13.5787 16.2734 16.2734 16.8074 16.8074 18.3891 18.3891 19.5925 19.5925 24.3416 24.3416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1134 ( 800 PWs) bands (ev): -44.9590 -44.9590 -20.8023 -20.8023 -18.4679 -18.4679 -18.0144 -18.0144 12.0111 12.0111 14.0577 14.0577 14.9088 14.9088 18.0200 18.0200 18.2066 18.2066 19.6125 19.6125 24.2605 24.2605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2269 ( 800 PWs) bands (ev): -44.9355 -44.9355 -20.8376 -20.8376 -18.5049 -18.5049 -18.1041 -18.1041 12.3070 12.3070 13.5231 13.5231 15.4449 15.4449 17.2220 17.2220 19.6473 19.6473 19.7152 19.7152 23.9355 23.9355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3403 ( 808 PWs) bands (ev): -44.9090 -44.9090 -20.8866 -20.8866 -18.5812 -18.5812 -18.1566 -18.1566 12.5047 12.5047 12.6525 12.6525 16.4572 16.4572 17.4950 17.4950 19.7240 19.7240 20.9023 20.9023 23.1824 23.1824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4537 ( 802 PWs) bands (ev): -44.8911 -44.8911 -20.9238 -20.9238 -18.6438 -18.6438 -18.1689 -18.1689 11.9683 11.9683 12.8916 12.8916 16.0232 16.0232 19.6532 19.6532 19.7736 19.7736 21.5537 21.5537 22.0070 22.0070 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 0.9583 0.9583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 808 PWs) bands (ev): -45.0629 -45.0629 -20.5337 -20.5337 -18.0400 -18.0400 -17.9311 -17.9311 10.6973 10.6973 12.9718 12.9718 14.5526 14.5526 16.2321 16.2321 18.0654 18.0654 18.7795 18.7795 30.3577 30.3577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.1134 ( 797 PWs) bands (ev): -45.0529 -45.0529 -20.5557 -20.5557 -18.0754 -18.0754 -17.9471 -17.9471 10.9756 10.9756 13.2398 13.2398 14.6180 14.6180 16.2694 16.2694 17.7846 17.7846 18.4767 18.4767 29.3333 29.3333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.2269 ( 800 PWs) bands (ev): -45.0287 -45.0287 -20.6179 -20.6179 -18.1995 -18.1995 -17.9437 -17.9437 11.6435 11.6435 13.9567 13.9567 14.7913 14.7913 16.3648 16.3648 17.3035 17.3035 17.7887 17.7887 26.9735 26.9735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.3403 ( 794 PWs) bands (ev): -45.0007 -45.0007 -20.6992 -20.6992 -18.3382 -18.3382 -17.9240 -17.9240 12.4163 12.4163 14.3817 14.3817 15.0065 15.0065 16.5702 16.5702 17.0812 17.0812 17.5708 17.5708 24.8003 24.8003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.4537 ( 798 PWs) bands (ev): -44.9826 -44.9826 -20.7587 -20.7587 -18.4206 -18.4206 -17.9092 -17.9092 13.1328 13.1328 14.0076 14.0076 15.1633 15.1633 16.6485 16.6485 16.7259 16.7259 18.7555 18.7555 23.1836 23.1836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0000 ( 798 PWs) bands (ev): -45.0267 -45.0267 -20.6230 -20.6230 -18.1995 -18.1995 -17.9617 -17.9617 11.6545 11.6545 13.3013 13.3013 14.2189 14.2189 17.3172 17.3172 17.4357 17.4357 18.5588 18.5588 28.5150 28.5150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.1134 ( 799 PWs) bands (ev): -45.0173 -45.0173 -20.6413 -20.6413 -18.2122 -18.2122 -18.0015 -18.0015 11.9025 11.9025 13.5396 13.5396 14.3070 14.3070 16.9092 16.9092 17.6341 17.6341 18.2340 18.2340 28.9756 28.9756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.2269 ( 797 PWs) bands (ev): -44.9932 -44.9932 -20.6930 -20.6930 -18.2864 -18.2864 -18.0500 -18.0500 12.3957 12.3957 14.0026 14.0026 14.7166 14.7166 16.5761 16.5761 17.4343 17.4343 17.8742 17.8742 28.1041 28.1041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.3403 ( 798 PWs) bands (ev): -44.9658 -44.9658 -20.7620 -20.7620 -18.4086 -18.4086 -18.0504 -18.0504 12.7950 12.7950 14.0632 14.0632 15.1052 15.1052 16.7007 16.7007 17.4485 17.4485 18.1953 18.1953 25.6632 25.6632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.4537 ( 801 PWs) bands (ev): -44.9479 -44.9479 -20.8131 -20.8131 -18.4889 -18.4889 -18.0404 -18.0404 12.9825 12.9825 13.9759 13.9759 15.2162 15.2162 16.2387 16.2387 17.9268 17.9268 19.8406 19.8406 23.4506 23.4506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.0000 ( 792 PWs) bands (ev): -44.9904 -44.9904 -20.7196 -20.7196 -18.3575 -18.3575 -17.9802 -17.9802 12.2816 12.2816 13.2828 13.2828 15.0407 15.0407 16.7339 16.7339 18.3375 18.3375 18.8556 18.8556 26.1002 26.1002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.1134 ( 801 PWs) bands (ev): -44.9814 -44.9814 -20.7343 -20.7343 -18.3637 -18.3637 -18.0272 -18.0272 12.4392 12.4392 13.5695 13.5695 14.8869 14.8869 16.6910 16.6910 17.9616 17.9616 19.0563 19.0563 26.4126 26.4126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.2269 ( 802 PWs) bands (ev): -44.9578 -44.9578 -20.7761 -20.7761 -18.4043 -18.4043 -18.1113 -18.1113 12.7152 12.7152 13.6652 13.6652 15.3714 15.3714 16.8240 16.8240 17.1650 17.1650 19.4098 19.4098 26.7600 26.7600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.3403 ( 804 PWs) bands (ev): -44.9308 -44.9308 -20.8330 -20.8330 -18.4955 -18.4955 -18.1461 -18.1461 12.7107 12.7107 13.4354 13.4354 16.1604 16.1604 16.6040 16.6040 17.8632 17.8632 19.7850 19.7850 25.6409 25.6409 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.4537 ( 804 PWs) bands (ev): -44.9130 -44.9130 -20.8758 -20.8758 -18.5669 -18.5669 -18.1475 -18.1475 12.4302 12.4302 13.5707 13.5707 15.8049 15.8049 16.7429 16.7429 19.2690 19.2690 20.8260 20.8260 23.5960 23.5960 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196-0.0000 ( 800 PWs) bands (ev): -44.9683 -44.9683 -20.7830 -20.7830 -18.4512 -18.4512 -17.9892 -17.9892 12.2202 12.2202 13.5660 13.5660 16.0981 16.0981 16.3963 16.3963 18.2118 18.2118 19.9993 19.9993 24.4173 24.4173 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 0.0855 0.0855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.1134 ( 798 PWs) bands (ev): -44.9590 -44.9590 -20.7953 -20.7953 -18.4552 -18.4552 -18.0383 -18.0383 12.3407 12.3407 14.0022 14.0022 14.9637 14.9637 17.2991 17.2991 17.8198 17.8198 20.2890 20.2890 24.4499 24.4499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.2269 ( 805 PWs) bands (ev): -44.9358 -44.9358 -20.8314 -20.8314 -18.4844 -18.4844 -18.1351 -18.1351 12.6261 12.6261 13.6056 13.6056 15.4648 15.4648 16.9791 16.9791 17.9327 17.9327 20.9791 20.9791 24.4362 24.4362 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.3403 ( 806 PWs) bands (ev): -44.9089 -44.9089 -20.8811 -20.8811 -18.5573 -18.5573 -18.1900 -18.1900 12.6228 12.6228 13.0162 13.0162 16.0304 16.0304 17.5367 17.5367 18.3440 18.3440 21.6688 21.6688 24.0658 24.0658 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 0.9313 0.9313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.4537 ( 801 PWs) bands (ev): -44.8911 -44.8911 -20.9188 -20.9188 -18.6206 -18.6206 -18.2009 -18.2009 12.1305 12.1305 13.2575 13.2575 15.5587 15.5587 18.3061 18.3061 19.7522 19.7522 22.0119 22.0119 23.2464 23.2464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 794 PWs) bands (ev): -44.9943 -44.9943 -20.7044 -20.7044 -18.3289 -18.3289 -17.9983 -17.9983 12.6220 12.6220 13.6512 13.6512 13.9110 13.9110 16.9191 16.9191 18.1945 18.1945 18.9344 18.9344 26.9318 26.9318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.1134 ( 793 PWs) bands (ev): -44.9849 -44.9849 -20.7195 -20.7195 -18.3314 -18.3314 -18.0484 -18.0484 12.8570 12.8570 13.7275 13.7275 14.1297 14.1297 16.5546 16.5546 17.8083 17.8083 19.1888 19.1888 27.3955 27.3955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2269 ( 801 PWs) bands (ev): -44.9615 -44.9615 -20.7630 -20.7630 -18.3665 -18.3665 -18.1375 -18.1375 13.0536 13.0536 13.9371 13.9371 14.8705 14.8705 16.3327 16.3327 16.9540 16.9540 19.5907 19.5907 28.1957 28.1957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.3403 ( 804 PWs) bands (ev): -44.9345 -44.9345 -20.8217 -20.8217 -18.4630 -18.4630 -18.1661 -18.1661 12.8664 12.8664 14.2265 14.2265 15.1482 15.1482 16.0930 16.0930 17.7839 17.7839 19.9841 19.9841 26.4468 26.4468 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 0.1194 0.1194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4537 ( 807 PWs) bands (ev): -44.9169 -44.9169 -20.8658 -20.8658 -18.5387 -18.5387 -18.1626 -18.1626 12.6336 12.6336 14.5008 14.5008 15.1953 15.1953 15.5226 15.5226 19.3374 19.3374 21.0462 21.0462 23.9484 23.9484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619-0.0000 ( 790 PWs) bands (ev): -44.9679 -44.9679 -20.7709 -20.7709 -18.4336 -18.4336 -18.0253 -18.0253 13.0825 13.0825 13.5566 13.5566 14.7778 14.7778 16.6560 16.6560 17.8584 17.8584 20.5179 20.5179 24.7913 24.7913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.1134 ( 799 PWs) bands (ev): -44.9590 -44.9590 -20.7839 -20.7839 -18.4308 -18.4308 -18.0809 -18.0809 13.2097 13.2097 13.8814 13.8814 14.6539 14.6539 16.4896 16.4896 17.4269 17.4269 20.8871 20.8871 25.0354 25.0354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.2269 ( 808 PWs) bands (ev): -44.9359 -44.9359 -20.8212 -20.8212 -18.4404 -18.4404 -18.1960 -18.1960 13.3552 13.3552 13.7843 13.7843 15.4277 15.4277 16.4875 16.4875 16.5380 16.5380 21.5363 21.5363 25.6024 25.6024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.3403 ( 808 PWs) bands (ev): -44.9090 -44.9090 -20.8722 -20.8722 -18.5052 -18.5052 -18.2574 -18.2574 12.8893 12.8893 13.8744 13.8744 15.4823 15.4823 16.2871 16.2871 17.8892 17.8892 22.0804 22.0804 25.7709 25.7709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.4537 ( 811 PWs) bands (ev): -44.8915 -44.8915 -20.9109 -20.9109 -18.5731 -18.5731 -18.2630 -18.2630 12.4778 12.4778 14.1935 14.1935 14.8578 14.8578 16.4019 16.4019 19.8123 19.8123 22.6455 22.6455 24.6502 24.6502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 794 PWs) bands (ev): -44.9580 -44.9580 -20.7965 -20.7965 -18.4741 -18.4741 -18.0346 -18.0346 13.0013 13.0013 13.7183 13.7183 15.3452 15.3452 16.5719 16.5719 17.7209 17.7209 21.3719 21.3719 23.7000 23.7000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1134 ( 797 PWs) bands (ev): -44.9489 -44.9489 -20.8085 -20.8085 -18.4696 -18.4696 -18.0918 -18.0918 13.1050 13.1050 14.1970 14.1970 14.8103 14.8103 16.7003 16.7003 17.2689 17.2689 21.8985 21.8985 23.7394 23.7394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2269 ( 808 PWs) bands (ev): -44.9260 -44.9260 -20.8436 -20.8436 -18.4714 -18.4714 -18.2148 -18.2148 13.3460 13.3460 13.8117 13.8117 15.5134 15.5134 16.3945 16.3945 16.8942 16.8942 23.0454 23.0454 23.8067 23.8067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.3403 ( 818 PWs) bands (ev): -44.8996 -44.8996 -20.8920 -20.8920 -18.5223 -18.5223 -18.2908 -18.2908 12.9399 12.9399 13.6705 13.6705 15.2718 15.2718 17.0541 17.0541 17.7485 17.7485 23.7492 23.7492 24.2656 24.2656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4537 ( 816 PWs) bands (ev): -44.8820 -44.8820 -20.9287 -20.9287 -18.5854 -18.5854 -18.3014 -18.3014 12.4560 12.4560 14.0300 14.0300 14.6052 14.6052 17.1627 17.1627 19.6384 19.6384 23.4581 23.4581 25.1210 25.1210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196-0.0000 ( 794 PWs) bands (ev): -44.9542 -44.9542 -20.7991 -20.7991 -18.4812 -18.4812 -18.0575 -18.0575 13.7183 13.7183 13.8816 13.8816 14.5380 14.5380 16.8200 16.8200 17.3398 17.3398 22.1987 22.1987 23.6080 23.6080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.1134 ( 803 PWs) bands (ev): -44.9454 -44.9454 -20.8113 -20.8113 -18.4717 -18.4717 -18.1195 -18.1195 13.9134 13.9134 14.1658 14.1658 14.4644 14.4644 16.5138 16.5138 16.8867 16.8867 22.6859 22.6859 23.7975 23.7975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.2269 ( 806 PWs) bands (ev): -44.9221 -44.9221 -20.8461 -20.8461 -18.4512 -18.4512 -18.2638 -18.2638 13.8871 13.8871 13.9799 13.9799 15.6098 15.6098 16.0199 16.0199 16.2093 16.2093 23.3627 23.3627 24.6107 24.6107 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 0.9671 0.9671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.3403 ( 819 PWs) bands (ev): -44.8959 -44.8959 -20.8943 -20.8943 -18.4726 -18.4726 -18.3685 -18.3685 13.2661 13.2661 13.9179 13.9179 15.3577 15.3577 16.0170 16.0170 17.7697 17.7697 23.7516 23.7516 25.8314 25.8314 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 0.9731 0.9731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.4537 ( 820 PWs) bands (ev): -44.8784 -44.8784 -20.9308 -20.9308 -18.5453 -18.5453 -18.3692 -18.3692 12.8579 12.8579 13.7637 13.7637 15.1428 15.1428 16.0615 16.0615 19.5540 19.5540 24.0496 24.0496 26.6465 26.6465 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 0.5797 0.5797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.0658 ev ! total energy = -139.47950258 Ry Harris-Foulkes estimate = -139.47950258 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -33.66191103 Ry hartree contribution = 22.89360098 Ry xc contribution = -19.31967733 Ry ewald contribution = -109.39143185 Ry smearing contrib. (-TS) = -0.00008334 Ry convergence has been achieved in 6 iterations Writing output data file Mo.save init_run : 0.36s CPU 0.43s WALL ( 1 calls) electrons : 7.60s CPU 7.99s WALL ( 1 calls) Called by init_run: wfcinit : 0.29s CPU 0.33s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 6.28s CPU 6.62s WALL ( 7 calls) sum_band : 1.22s CPU 1.25s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.00s CPU 0.01s WALL ( 7 calls) newd : 0.09s CPU 0.09s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 1050 calls) cegterg : 6.13s CPU 6.34s WALL ( 490 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.48s WALL ( 490 calls) addusdens : 0.04s CPU 0.03s WALL ( 7 calls) Called by *egterg: h_psi : 3.46s CPU 3.53s WALL ( 1590 calls) s_psi : 0.11s CPU 0.11s WALL ( 1590 calls) g_psi : 0.01s CPU 0.01s WALL ( 1030 calls) cdiaghg : 2.37s CPU 2.50s WALL ( 1450 calls) cegterg:over : 0.10s CPU 0.14s WALL ( 1030 calls) cegterg:upda : 0.11s CPU 0.11s WALL ( 1030 calls) cegterg:last : 0.04s CPU 0.06s WALL ( 490 calls) cdiaghg:chol : 0.17s CPU 0.15s WALL ( 1450 calls) cdiaghg:inve : 0.05s CPU 0.03s WALL ( 1450 calls) cdiaghg:para : 0.18s CPU 0.18s WALL ( 2900 calls) Called by h_psi: h_psi:vloc : 3.20s CPU 3.25s WALL ( 1590 calls) h_psi:vnl : 0.26s CPU 0.28s WALL ( 1590 calls) add_vuspsi : 0.14s CPU 0.15s WALL ( 1590 calls) General routines calbec : 0.14s CPU 0.16s WALL ( 2080 calls) fft : 0.00s CPU 0.01s WALL ( 211 calls) ffts : 0.01s CPU 0.00s WALL ( 56 calls) fftw : 3.67s CPU 3.70s WALL ( 127560 calls) interpolate : 0.01s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 2.16s CPU 2.17s WALL ( 127827 calls) PWSCF : 9.71s CPU 11.44s WALL This run was terminated on: 20:51:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=