Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:22:54 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 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 31 11 3 1339 298 47 Max 32 12 4 1348 310 58 Sum 1135 421 121 48345 10959 1833 bravais-lattice index = 14 lattice parameter (alat) = 4.3454 a.u. unit-cell volume = 111.2769 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 4.345425 celldm(2)= 1.000000 celldm(3)= 1.565949 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 1.565949 ) 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 0.638590 ) PseudoPot. # 1 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Be 4.00 9.01220 Be( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7829746 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7829746 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7829746 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7829746 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7829746 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7829746 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7829746 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7829746 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7829746 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7829746 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7829746 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7829746 ) 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= 84 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0008453 k( 2) = ( 0.0000000 0.0000000 0.0912272), wk = 0.0016906 k( 3) = ( 0.0000000 0.0000000 0.1824544), wk = 0.0016906 k( 4) = ( 0.0000000 0.0000000 0.2736816), wk = 0.0016906 k( 5) = ( 0.0000000 0.0888231 -0.0000000), wk = 0.0050719 k( 6) = ( 0.0000000 0.0888231 0.0912272), wk = 0.0101437 k( 7) = ( 0.0000000 0.0888231 0.1824544), wk = 0.0101437 k( 8) = ( 0.0000000 0.0888231 0.2736816), wk = 0.0101437 k( 9) = ( 0.0000000 0.1776462 -0.0000000), wk = 0.0050719 k( 10) = ( 0.0000000 0.1776462 0.0912272), wk = 0.0101437 k( 11) = ( 0.0000000 0.1776462 0.1824544), wk = 0.0101437 k( 12) = ( 0.0000000 0.1776462 0.2736816), wk = 0.0101437 k( 13) = ( 0.0000000 0.2664694 -0.0000000), wk = 0.0050719 k( 14) = ( 0.0000000 0.2664694 0.0912272), wk = 0.0101437 k( 15) = ( 0.0000000 0.2664694 0.1824544), wk = 0.0101437 k( 16) = ( 0.0000000 0.2664694 0.2736816), wk = 0.0101437 k( 17) = ( 0.0000000 0.3552925 -0.0000000), wk = 0.0050719 k( 18) = ( 0.0000000 0.3552925 0.0912272), wk = 0.0101437 k( 19) = ( 0.0000000 0.3552925 0.1824544), wk = 0.0101437 k( 20) = ( 0.0000000 0.3552925 0.2736816), wk = 0.0101437 k( 21) = ( 0.0000000 0.4441156 -0.0000000), wk = 0.0050719 k( 22) = ( 0.0000000 0.4441156 0.0912272), wk = 0.0101437 k( 23) = ( 0.0000000 0.4441156 0.1824544), wk = 0.0101437 k( 24) = ( 0.0000000 0.4441156 0.2736816), wk = 0.0101437 k( 25) = ( 0.0000000 0.5329387 -0.0000000), wk = 0.0050719 k( 26) = ( 0.0000000 0.5329387 0.0912272), wk = 0.0101437 k( 27) = ( 0.0000000 0.5329387 0.1824544), wk = 0.0101437 k( 28) = ( 0.0000000 0.5329387 0.2736816), wk = 0.0101437 k( 29) = ( 0.0769231 0.1332347 -0.0000000), wk = 0.0050719 k( 30) = ( 0.0769231 0.1332347 0.0912272), wk = 0.0101437 k( 31) = ( 0.0769231 0.1332347 0.1824544), wk = 0.0101437 k( 32) = ( 0.0769231 0.1332347 0.2736816), wk = 0.0101437 k( 33) = ( 0.0769231 0.2220578 -0.0000000), wk = 0.0101437 k( 34) = ( 0.0769231 0.2220578 0.0912272), wk = 0.0202874 k( 35) = ( 0.0769231 0.2220578 0.1824544), wk = 0.0202874 k( 36) = ( 0.0769231 0.2220578 0.2736816), wk = 0.0202874 k( 37) = ( 0.0769231 0.3108809 -0.0000000), wk = 0.0101437 k( 38) = ( 0.0769231 0.3108809 0.0912272), wk = 0.0202874 k( 39) = ( 0.0769231 0.3108809 0.1824544), wk = 0.0202874 k( 40) = ( 0.0769231 0.3108809 0.2736816), wk = 0.0202874 k( 41) = ( 0.0769231 0.3997040 -0.0000000), wk = 0.0101437 k( 42) = ( 0.0769231 0.3997040 0.0912272), wk = 0.0202874 k( 43) = ( 0.0769231 0.3997040 0.1824544), wk = 0.0202874 k( 44) = ( 0.0769231 0.3997040 0.2736816), wk = 0.0202874 k( 45) = ( 0.0769231 0.4885272 -0.0000000), wk = 0.0101437 k( 46) = ( 0.0769231 0.4885272 0.0912272), wk = 0.0202874 k( 47) = ( 0.0769231 0.4885272 0.1824544), wk = 0.0202874 k( 48) = ( 0.0769231 0.4885272 0.2736816), wk = 0.0202874 k( 49) = ( 0.0769231 0.5773503 -0.0000000), wk = 0.0050719 k( 50) = ( 0.0769231 0.5773503 0.0912272), wk = 0.0101437 k( 51) = ( 0.0769231 0.5773503 0.1824544), wk = 0.0101437 k( 52) = ( 0.0769231 0.5773503 0.2736816), wk = 0.0101437 k( 53) = ( 0.1538462 0.2664694 -0.0000000), wk = 0.0050719 k( 54) = ( 0.1538462 0.2664694 0.0912272), wk = 0.0101437 k( 55) = ( 0.1538462 0.2664694 0.1824544), wk = 0.0101437 k( 56) = ( 0.1538462 0.2664694 0.2736816), wk = 0.0101437 k( 57) = ( 0.1538462 0.3552925 -0.0000000), wk = 0.0101437 k( 58) = ( 0.1538462 0.3552925 0.0912272), wk = 0.0202874 k( 59) = ( 0.1538462 0.3552925 0.1824544), wk = 0.0202874 k( 60) = ( 0.1538462 0.3552925 0.2736816), wk = 0.0202874 k( 61) = ( 0.1538462 0.4441156 -0.0000000), wk = 0.0101437 k( 62) = ( 0.1538462 0.4441156 0.0912272), wk = 0.0202874 k( 63) = ( 0.1538462 0.4441156 0.1824544), wk = 0.0202874 k( 64) = ( 0.1538462 0.4441156 0.2736816), wk = 0.0202874 k( 65) = ( 0.1538462 0.5329387 -0.0000000), wk = 0.0101437 k( 66) = ( 0.1538462 0.5329387 0.0912272), wk = 0.0202874 k( 67) = ( 0.1538462 0.5329387 0.1824544), wk = 0.0202874 k( 68) = ( 0.1538462 0.5329387 0.2736816), wk = 0.0202874 k( 69) = ( 0.2307692 0.3997040 -0.0000000), wk = 0.0050719 k( 70) = ( 0.2307692 0.3997040 0.0912272), wk = 0.0101437 k( 71) = ( 0.2307692 0.3997040 0.1824544), wk = 0.0101437 k( 72) = ( 0.2307692 0.3997040 0.2736816), wk = 0.0101437 k( 73) = ( 0.2307692 0.4885272 -0.0000000), wk = 0.0101437 k( 74) = ( 0.2307692 0.4885272 0.0912272), wk = 0.0202874 k( 75) = ( 0.2307692 0.4885272 0.1824544), wk = 0.0202874 k( 76) = ( 0.2307692 0.4885272 0.2736816), wk = 0.0202874 k( 77) = ( 0.2307692 0.5773503 -0.0000000), wk = 0.0050719 k( 78) = ( 0.2307692 0.5773503 0.0912272), wk = 0.0101437 k( 79) = ( 0.2307692 0.5773503 0.1824544), wk = 0.0101437 k( 80) = ( 0.2307692 0.5773503 0.2736816), wk = 0.0101437 k( 81) = ( 0.3076923 0.5329387 -0.0000000), wk = 0.0050719 k( 82) = ( 0.3076923 0.5329387 0.0912272), wk = 0.0101437 k( 83) = ( 0.3076923 0.5329387 0.1824544), wk = 0.0101437 k( 84) = ( 0.3076923 0.5329387 0.2736816), wk = 0.0101437 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0008453 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0016906 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0016906 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0016906 k( 5) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0050719 k( 6) = ( 0.0000000 0.0769231 0.1428571), wk = 0.0101437 k( 7) = ( 0.0000000 0.0769231 0.2857143), wk = 0.0101437 k( 8) = ( 0.0000000 0.0769231 0.4285714), wk = 0.0101437 k( 9) = ( 0.0000000 0.1538462 0.0000000), wk = 0.0050719 k( 10) = ( 0.0000000 0.1538462 0.1428571), wk = 0.0101437 k( 11) = ( 0.0000000 0.1538462 0.2857143), wk = 0.0101437 k( 12) = ( 0.0000000 0.1538462 0.4285714), wk = 0.0101437 k( 13) = ( 0.0000000 0.2307692 0.0000000), wk = 0.0050719 k( 14) = ( 0.0000000 0.2307692 0.1428571), wk = 0.0101437 k( 15) = ( 0.0000000 0.2307692 0.2857143), wk = 0.0101437 k( 16) = ( 0.0000000 0.2307692 0.4285714), wk = 0.0101437 k( 17) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0050719 k( 18) = ( 0.0000000 0.3076923 0.1428571), wk = 0.0101437 k( 19) = ( 0.0000000 0.3076923 0.2857143), wk = 0.0101437 k( 20) = ( 0.0000000 0.3076923 0.4285714), wk = 0.0101437 k( 21) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0050719 k( 22) = ( 0.0000000 0.3846154 0.1428571), wk = 0.0101437 k( 23) = ( 0.0000000 0.3846154 0.2857143), wk = 0.0101437 k( 24) = ( 0.0000000 0.3846154 0.4285714), wk = 0.0101437 k( 25) = ( 0.0000000 0.4615385 0.0000000), wk = 0.0050719 k( 26) = ( 0.0000000 0.4615385 0.1428571), wk = 0.0101437 k( 27) = ( 0.0000000 0.4615385 0.2857143), wk = 0.0101437 k( 28) = ( 0.0000000 0.4615385 0.4285714), wk = 0.0101437 k( 29) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0050719 k( 30) = ( 0.0769231 0.0769231 0.1428571), wk = 0.0101437 k( 31) = ( 0.0769231 0.0769231 0.2857143), wk = 0.0101437 k( 32) = ( 0.0769231 0.0769231 0.4285714), wk = 0.0101437 k( 33) = ( 0.0769231 0.1538462 0.0000000), wk = 0.0101437 k( 34) = ( 0.0769231 0.1538462 0.1428571), wk = 0.0202874 k( 35) = ( 0.0769231 0.1538462 0.2857143), wk = 0.0202874 k( 36) = ( 0.0769231 0.1538462 0.4285714), wk = 0.0202874 k( 37) = ( 0.0769231 0.2307692 0.0000000), wk = 0.0101437 k( 38) = ( 0.0769231 0.2307692 0.1428571), wk = 0.0202874 k( 39) = ( 0.0769231 0.2307692 0.2857143), wk = 0.0202874 k( 40) = ( 0.0769231 0.2307692 0.4285714), wk = 0.0202874 k( 41) = ( 0.0769231 0.3076923 0.0000000), wk = 0.0101437 k( 42) = ( 0.0769231 0.3076923 0.1428571), wk = 0.0202874 k( 43) = ( 0.0769231 0.3076923 0.2857143), wk = 0.0202874 k( 44) = ( 0.0769231 0.3076923 0.4285714), wk = 0.0202874 k( 45) = ( 0.0769231 0.3846154 0.0000000), wk = 0.0101437 k( 46) = ( 0.0769231 0.3846154 0.1428571), wk = 0.0202874 k( 47) = ( 0.0769231 0.3846154 0.2857143), wk = 0.0202874 k( 48) = ( 0.0769231 0.3846154 0.4285714), wk = 0.0202874 k( 49) = ( 0.0769231 0.4615385 0.0000000), wk = 0.0050719 k( 50) = ( 0.0769231 0.4615385 0.1428571), wk = 0.0101437 k( 51) = ( 0.0769231 0.4615385 0.2857143), wk = 0.0101437 k( 52) = ( 0.0769231 0.4615385 0.4285714), wk = 0.0101437 k( 53) = ( 0.1538462 0.1538462 0.0000000), wk = 0.0050719 k( 54) = ( 0.1538462 0.1538462 0.1428571), wk = 0.0101437 k( 55) = ( 0.1538462 0.1538462 0.2857143), wk = 0.0101437 k( 56) = ( 0.1538462 0.1538462 0.4285714), wk = 0.0101437 k( 57) = ( 0.1538462 0.2307692 0.0000000), wk = 0.0101437 k( 58) = ( 0.1538462 0.2307692 0.1428571), wk = 0.0202874 k( 59) = ( 0.1538462 0.2307692 0.2857143), wk = 0.0202874 k( 60) = ( 0.1538462 0.2307692 0.4285714), wk = 0.0202874 k( 61) = ( 0.1538462 0.3076923 0.0000000), wk = 0.0101437 k( 62) = ( 0.1538462 0.3076923 0.1428571), wk = 0.0202874 k( 63) = ( 0.1538462 0.3076923 0.2857143), wk = 0.0202874 k( 64) = ( 0.1538462 0.3076923 0.4285714), wk = 0.0202874 k( 65) = ( 0.1538462 0.3846154 0.0000000), wk = 0.0101437 k( 66) = ( 0.1538462 0.3846154 0.1428571), wk = 0.0202874 k( 67) = ( 0.1538462 0.3846154 0.2857143), wk = 0.0202874 k( 68) = ( 0.1538462 0.3846154 0.4285714), wk = 0.0202874 k( 69) = ( 0.2307692 0.2307692 0.0000000), wk = 0.0050719 k( 70) = ( 0.2307692 0.2307692 0.1428571), wk = 0.0101437 k( 71) = ( 0.2307692 0.2307692 0.2857143), wk = 0.0101437 k( 72) = ( 0.2307692 0.2307692 0.4285714), wk = 0.0101437 k( 73) = ( 0.2307692 0.3076923 0.0000000), wk = 0.0101437 k( 74) = ( 0.2307692 0.3076923 0.1428571), wk = 0.0202874 k( 75) = ( 0.2307692 0.3076923 0.2857143), wk = 0.0202874 k( 76) = ( 0.2307692 0.3076923 0.4285714), wk = 0.0202874 k( 77) = ( 0.2307692 0.3846154 0.0000000), wk = 0.0050719 k( 78) = ( 0.2307692 0.3846154 0.1428571), wk = 0.0101437 k( 79) = ( 0.2307692 0.3846154 0.2857143), wk = 0.0101437 k( 80) = ( 0.2307692 0.3846154 0.4285714), wk = 0.0101437 k( 81) = ( 0.3076923 0.3076923 0.0000000), wk = 0.0050719 k( 82) = ( 0.3076923 0.3076923 0.1428571), wk = 0.0101437 k( 83) = ( 0.3076923 0.3076923 0.2857143), wk = 0.0101437 k( 84) = ( 0.3076923 0.3076923 0.4285714), wk = 0.0101437 Dense grid: 48345 G-vectors FFT dimensions: ( 45, 45, 64) Smooth grid: 10959 G-vectors FFT dimensions: ( 25, 25, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 76, 16) NL pseudopotentials 0.02 Mb ( 38, 28) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1348) G-vector shells 0.01 Mb ( 656) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 76, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.01 Mb ( 28, 2, 16) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 7.99969, renormalised to 8.00000 Starting wfc are 20 randomized atomic wfcs total cpu time spent up to now is 1.1 secs per-process dynamical memory: 7.4 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.45E-05, avg # of iterations = 3.9 total cpu time spent up to now is 4.3 secs total energy = -58.88802948 Ry Harris-Foulkes estimate = -58.88904049 Ry estimated scf accuracy < 0.00338373 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-05, avg # of iterations = 1.0 total cpu time spent up to now is 5.2 secs total energy = -58.88806444 Ry Harris-Foulkes estimate = -58.88811109 Ry estimated scf accuracy < 0.00020530 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-06, avg # of iterations = 2.9 total cpu time spent up to now is 6.6 secs total energy = -58.88809997 Ry Harris-Foulkes estimate = -58.88809957 Ry estimated scf accuracy < 0.00000192 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-08, avg # of iterations = 2.1 total cpu time spent up to now is 7.8 secs total energy = -58.88810030 Ry Harris-Foulkes estimate = -58.88810044 Ry estimated scf accuracy < 0.00000038 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-09, avg # of iterations = 2.2 total cpu time spent up to now is 9.0 secs total energy = -58.88810039 Ry Harris-Foulkes estimate = -58.88810039 Ry estimated scf accuracy < 0.00000002 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 1.4 total cpu time spent up to now is 10.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1387 PWs) bands (ev): -91.9463 -91.9463 -91.9224 -91.9224 -2.8881 -2.8881 3.9706 3.9706 9.3067 9.3067 23.5769 23.5769 23.5798 23.5798 26.3753 26.3784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0912 ( 1375 PWs) bands (ev): -91.9451 -91.9451 -91.9236 -91.9236 -2.7129 -2.7129 3.0398 3.0398 10.6391 10.6391 23.7334 23.7334 23.7363 23.7364 26.3147 26.3154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1825 ( 1370 PWs) bands (ev): -91.9418 -91.9418 -91.9269 -91.9269 -2.1874 -2.1874 1.4098 1.4098 13.4591 13.4591 24.1792 24.1792 24.1823 24.1823 24.3460 24.3460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2737 ( 1388 PWs) bands (ev): -91.9370 -91.9370 -91.9317 -91.9317 -1.3131 -1.3131 -0.1001 -0.1001 16.8951 16.8951 20.6415 20.6415 24.8330 24.8331 24.8362 24.8363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0888-0.0000 ( 1381 PWs) bands (ev): -91.9453 -91.9453 -91.9221 -91.9221 -2.7214 -2.7214 4.1863 4.1863 9.3591 9.3591 22.2838 22.2838 22.6633 22.6633 26.3691 26.3691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0888 0.0912 ( 1383 PWs) bands (ev): -91.9442 -91.9442 -91.9232 -91.9232 -2.5461 -2.5461 3.2345 3.2345 10.7101 10.7101 22.4512 22.4512 22.8396 22.8396 26.1340 26.1340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0888 0.1825 ( 1366 PWs) bands (ev): -91.9409 -91.9409 -91.9264 -91.9264 -2.0200 -2.0200 1.5882 1.5882 13.5381 13.5381 22.8724 22.8724 23.3526 23.3526 24.3504 24.3504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0888 0.2737 ( 1367 PWs) bands (ev): -91.9363 -91.9363 -91.9311 -91.9311 -1.1444 -1.1444 0.0715 0.0715 16.9580 16.9580 20.6276 20.6276 23.8767 23.8767 24.1467 24.1467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1776-0.0000 ( 1367 PWs) bands (ev): -91.9426 -91.9426 -91.9212 -91.9212 -2.2210 -2.2210 4.8322 4.8322 9.4908 9.4908 19.5019 19.5019 21.0978 21.0978 26.1204 26.1205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1776 0.0912 ( 1371 PWs) bands (ev): -91.9416 -91.9416 -91.9223 -91.9223 -2.0454 -2.0454 3.8124 3.8124 10.8990 10.8990 19.6670 19.6670 21.2933 21.2933 25.4405 25.4405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1776 0.1825 ( 1362 PWs) bands (ev): -91.9386 -91.9386 -91.9252 -91.9252 -1.5181 -1.5181 2.1182 2.1182 13.7338 13.7338 20.1113 20.1113 21.8705 21.8705 23.9362 23.9362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1776 0.2737 ( 1359 PWs) bands (ev): -91.9343 -91.9343 -91.9295 -91.9295 -0.6396 -0.6396 0.5835 0.5835 17.0491 17.0491 20.0036 20.0036 22.1232 22.1233 22.7489 22.7906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2665-0.0000 ( 1375 PWs) bands (ev): -91.9387 -91.9387 -91.9201 -91.9201 -1.3868 -1.3868 5.9033 5.9033 9.5644 9.5644 16.6023 16.6023 19.6440 19.6440 24.4163 24.4163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2665 0.0912 ( 1374 PWs) bands (ev): -91.9377 -91.9377 -91.9210 -91.9210 -1.2113 -1.2113 4.7458 4.7458 11.0575 11.0575 16.7878 16.7878 19.8491 19.8491 22.7656 22.7656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2665 0.1825 ( 1363 PWs) bands (ev): -91.9352 -91.9352 -91.9236 -91.9236 -0.6841 -0.6841 2.9790 2.9790 13.7450 13.7450 17.3268 17.3268 20.4580 20.4580 21.0510 21.0510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2665 0.2737 ( 1360 PWs) bands (ev): -91.9314 -91.9314 -91.9273 -91.9273 0.1954 0.1954 1.4239 1.4239 16.3667 16.3667 17.7523 17.7523 20.3124 20.3124 21.4473 21.4473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3553-0.0000 ( 1371 PWs) bands (ev): -91.9342 -91.9342 -91.9192 -91.9192 -0.2226 -0.2226 7.3870 7.3870 9.0984 9.0984 14.5856 14.5856 18.4893 18.4893 21.1788 21.1788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3553 0.0912 ( 1369 PWs) bands (ev): -91.9334 -91.9334 -91.9200 -91.9200 -0.0490 -0.0490 5.9282 5.9282 10.6235 10.6235 14.9477 14.9477 18.6993 18.6993 19.6691 19.6691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3553 0.1825 ( 1369 PWs) bands (ev): -91.9313 -91.9313 -91.9220 -91.9220 0.4723 0.4723 4.1056 4.1056 12.4571 12.4571 15.7257 15.7257 18.5757 18.5757 19.3238 19.3238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3553 0.2737 ( 1372 PWs) bands (ev): -91.9284 -91.9284 -91.9250 -91.9250 1.3418 1.3418 2.5572 2.5572 13.8995 13.8995 15.1604 15.1604 20.0768 20.0768 20.3434 20.3434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4441-0.0000 ( 1363 PWs) bands (ev): -91.9300 -91.9300 -91.9189 -91.9189 1.2497 1.2497 7.5563 7.5563 9.2441 9.2441 14.1644 14.1644 17.6984 17.6984 17.9322 17.9322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4441 0.0912 ( 1368 PWs) bands (ev): -91.9295 -91.9295 -91.9195 -91.9195 1.4166 1.4166 6.6862 6.6862 9.7223 9.7223 14.4902 14.4902 17.2096 17.2096 17.9108 17.9108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4441 0.1825 ( 1377 PWs) bands (ev): -91.9279 -91.9279 -91.9210 -91.9210 1.9151 1.9151 5.2327 5.2327 10.4502 10.4502 13.7862 13.7862 18.3878 18.3878 18.5430 18.5430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4441 0.2737 ( 1378 PWs) bands (ev): -91.9257 -91.9257 -91.9232 -91.9232 2.7371 2.7371 3.8613 3.8613 11.3444 11.3444 12.4814 12.4814 19.5775 19.5776 20.9715 20.9715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5329-0.0000 ( 1360 PWs) bands (ev): -91.9273 -91.9273 -91.9191 -91.9191 2.8851 2.8851 5.6170 5.6170 11.2451 11.2451 14.6406 14.6406 15.1920 15.1920 17.2978 17.2978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5329 0.0912 ( 1370 PWs) bands (ev): -91.9269 -91.9269 -91.9195 -91.9195 3.0353 3.0353 5.5750 5.5750 10.6957 10.6957 13.0703 13.0703 17.0483 17.0483 17.5112 17.5112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5329 0.1825 ( 1371 PWs) bands (ev): -91.9258 -91.9258 -91.9206 -91.9206 3.4683 3.4683 5.3588 5.3588 9.9173 9.9173 11.5051 11.5051 18.1468 18.1468 19.5720 19.5720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5329 0.2737 ( 1370 PWs) bands (ev): -91.9241 -91.9241 -91.9223 -91.9223 4.1187 4.1187 4.8330 4.8330 9.7625 9.7625 10.3482 10.3482 19.1875 19.1875 20.5920 20.5920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.1332-0.0000 ( 1381 PWs) bands (ev): -91.9435 -91.9435 -91.9215 -91.9215 -2.3878 -2.3878 4.6172 4.6172 9.4546 9.4546 20.7091 20.7091 20.9745 20.9745 26.3653 26.3653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.1332 0.0912 ( 1371 PWs) bands (ev): -91.9424 -91.9424 -91.9226 -91.9226 -2.2122 -2.2122 3.6211 3.6211 10.8442 10.8442 20.8796 20.8796 21.1522 21.1522 25.9397 25.9397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.1332 0.1825 ( 1366 PWs) bands (ev): -91.9393 -91.9393 -91.9256 -91.9256 -1.6853 -1.6853 1.9426 1.9426 13.6826 13.6826 21.3071 21.3071 21.6753 21.6753 24.4339 24.4339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.1332 0.2737 ( 1361 PWs) bands (ev): -91.9349 -91.9349 -91.9300 -91.9300 -0.8075 -0.8075 0.4135 0.4135 17.0538 17.0538 20.4319 20.4319 22.4958 22.4958 22.8646 22.8646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221-0.0000 ( 1371 PWs) bands (ev): -91.9401 -91.9401 -91.9205 -91.9205 -1.7199 -1.7199 5.4759 5.4759 9.5920 9.5920 17.8686 17.8686 19.4281 19.4281 25.6366 25.6370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221 0.0912 ( 1367 PWs) bands (ev): -91.9392 -91.9392 -91.9215 -91.9215 -1.5442 -1.5442 4.3794 4.3794 11.0606 11.0606 18.0384 18.0384 19.5953 19.5953 24.2710 24.2710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221 0.1825 ( 1357 PWs) bands (ev): -91.9364 -91.9364 -91.9242 -91.9242 -1.0165 -1.0165 2.6402 2.6402 13.8779 13.8779 18.5142 18.5142 20.0553 20.0553 22.6482 22.6482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221 0.2737 ( 1363 PWs) bands (ev): -91.9325 -91.9325 -91.9281 -91.9281 -0.1366 -0.1366 1.0912 1.0912 17.0099 17.0099 18.9403 18.9403 20.4903 20.4903 21.1029 21.1029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109-0.0000 ( 1365 PWs) bands (ev): -91.9359 -91.9359 -91.9195 -91.9195 -0.7183 -0.7183 6.7545 6.7545 9.5277 9.5277 15.2255 15.2255 18.1063 18.1063 22.8235 22.8236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109 0.0912 ( 1368 PWs) bands (ev): -91.9351 -91.9351 -91.9203 -91.9203 -0.5434 -0.5434 5.4583 5.4583 11.0799 11.0799 15.4632 15.4632 18.2040 18.2040 21.4921 21.4922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109 0.1825 ( 1367 PWs) bands (ev): -91.9328 -91.9328 -91.9226 -91.9226 -0.0181 -0.0181 3.6462 3.6462 13.4691 13.4691 16.2201 16.2201 18.2636 18.2636 20.3484 20.3484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109 0.2737 ( 1372 PWs) bands (ev): -91.9295 -91.9295 -91.9259 -91.9259 0.8586 0.8586 2.0852 2.0852 15.3635 15.3635 16.5630 16.5630 18.8081 18.8081 20.2427 20.2427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997-0.0000 ( 1366 PWs) bands (ev): -91.9316 -91.9316 -91.9190 -91.9190 0.6082 0.6082 8.4318 8.4318 8.5871 8.5871 13.8870 13.8870 16.9860 16.9860 19.6063 19.6063 occupation numbers 1.0000 1.0000 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 = 0.0769 0.3997 0.0912 ( 1371 PWs) bands (ev): -91.9309 -91.9309 -91.9196 -91.9196 0.7794 0.7794 6.6094 6.6094 10.2220 10.2220 14.4367 14.4367 16.7421 16.7421 19.0283 19.0283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997 0.1825 ( 1372 PWs) bands (ev): -91.9292 -91.9292 -91.9213 -91.9213 1.2927 1.2927 4.8390 4.8390 11.5083 11.5083 14.9548 14.9548 16.7727 16.7727 19.2450 19.2450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997 0.2737 ( 1377 PWs) bands (ev): -91.9267 -91.9267 -91.9238 -91.9238 2.1463 2.1463 3.3344 3.3344 12.6274 12.6274 13.8288 13.8288 18.4405 18.4405 19.7467 19.7467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885-0.0000 ( 1358 PWs) bands (ev): -91.9280 -91.9280 -91.9190 -91.9190 2.2113 2.2113 6.7024 6.7024 10.4245 10.4245 14.0654 14.0654 15.9763 15.9763 16.5636 16.5636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885 0.0912 ( 1373 PWs) bands (ev): -91.9276 -91.9276 -91.9195 -91.9195 2.3716 2.3716 6.4433 6.4433 10.0813 10.0813 14.0397 14.0397 15.4839 15.4839 17.7022 17.7022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885 0.1825 ( 1377 PWs) bands (ev): -91.9263 -91.9263 -91.9207 -91.9207 2.8457 2.8457 5.6529 5.6529 9.9241 9.9241 12.6427 12.6427 16.7874 16.7874 19.2025 19.2025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885 0.2737 ( 1381 PWs) bands (ev): -91.9245 -91.9245 -91.9225 -91.9225 3.6084 3.6084 4.5969 4.5969 10.3855 10.3855 11.3317 11.3317 18.1603 18.1603 19.4489 19.4489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.5774-0.0000 ( 1366 PWs) bands (ev): -91.9265 -91.9265 -91.9192 -91.9192 3.5000 3.5000 5.2285 5.2285 11.9171 11.9171 14.7054 14.7054 14.7837 14.7837 15.1062 15.1062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.5774 0.0912 ( 1375 PWs) bands (ev): -91.9262 -91.9262 -91.9196 -91.9196 3.6464 3.6464 5.2452 5.2452 11.3263 11.3263 12.5107 12.5107 15.7168 15.7168 17.2677 17.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.5774 0.1825 ( 1377 PWs) bands (ev): -91.9252 -91.9252 -91.9206 -91.9206 4.0543 4.0543 5.2426 5.2426 10.3667 10.3667 10.7895 10.7895 16.8216 16.8216 19.5321 19.5321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.5774 0.2737 ( 1371 PWs) bands (ev): -91.9237 -91.9237 -91.9221 -91.9221 4.6054 4.6054 5.0626 5.0626 9.7418 9.7418 9.8195 9.8195 18.0410 18.0410 19.3336 19.3336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.2665-0.0000 ( 1376 PWs) bands (ev): -91.9365 -91.9365 -91.9196 -91.9196 -0.8830 -0.8830 6.5429 6.5429 9.6994 9.6994 15.6644 15.6644 17.5196 17.5196 23.7314 23.7316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.2665 0.0912 ( 1371 PWs) bands (ev): -91.9357 -91.9357 -91.9205 -91.9205 -0.7077 -0.7077 5.2941 5.2941 11.2819 11.2819 15.8340 15.8340 17.6264 17.6264 22.7141 22.7141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.2665 0.1825 ( 1373 PWs) bands (ev): -91.9333 -91.9333 -91.9228 -91.9228 -0.1813 -0.1813 3.4903 3.4903 14.0266 14.0266 16.3239 16.3239 17.8462 17.8462 21.1382 21.1382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.2665 0.2737 ( 1362 PWs) bands (ev): -91.9300 -91.9300 -91.9262 -91.9262 0.6976 0.6976 1.9270 1.9270 16.8520 16.8520 17.0394 17.0394 17.7981 17.7981 19.3512 19.3512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553-0.0000 ( 1378 PWs) bands (ev): -91.9324 -91.9324 -91.9190 -91.9190 0.2883 0.2883 8.0202 8.0202 9.4877 9.4877 13.3570 13.3570 16.2883 16.2883 21.1828 21.1828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9854 0.9854 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553 0.0912 ( 1364 PWs) bands (ev): -91.9317 -91.9317 -91.9197 -91.9197 0.4615 0.4615 6.4566 6.4566 11.1726 11.1726 13.6390 13.6390 16.2709 16.2709 20.3709 20.3709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553 0.1825 ( 1373 PWs) bands (ev): -91.9299 -91.9299 -91.9215 -91.9215 0.9816 0.9816 4.6125 4.6125 12.9857 12.9857 14.7533 14.7533 15.9944 15.9944 19.3268 19.3268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553 0.2737 ( 1371 PWs) bands (ev): -91.9272 -91.9272 -91.9242 -91.9242 1.8490 1.8490 3.0624 3.0624 14.1294 14.1294 15.1494 15.1494 16.6085 16.6085 18.1833 18.1833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441-0.0000 ( 1374 PWs) bands (ev): -91.9285 -91.9285 -91.9190 -91.9190 1.7782 1.7782 8.1349 8.1349 9.8690 9.8690 12.3923 12.3923 15.4217 15.4217 18.2681 18.2682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0146 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441 0.0912 ( 1370 PWs) bands (ev): -91.9280 -91.9280 -91.9194 -91.9194 1.9454 1.9454 7.2557 7.2557 10.1572 10.1572 13.1936 13.1936 14.9686 14.9686 18.2823 18.2823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441 0.1825 ( 1368 PWs) bands (ev): -91.9267 -91.9267 -91.9207 -91.9207 2.4445 2.4445 5.7754 5.7754 10.6894 10.6894 13.6734 13.6734 14.9029 14.9029 18.3686 18.3686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441 0.2737 ( 1379 PWs) bands (ev): -91.9248 -91.9248 -91.9227 -91.9227 3.2672 3.2672 4.3937 4.3937 11.4678 11.4678 12.5047 12.5047 16.3076 16.3076 17.5770 17.5770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.5329-0.0000 ( 1371 PWs) bands (ev): -91.9259 -91.9259 -91.9194 -91.9194 3.4630 3.4630 6.1362 6.1362 11.8710 11.8710 12.4249 12.4249 14.8931 14.8931 15.6352 15.6352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.5329 0.0912 ( 1376 PWs) bands (ev): -91.9255 -91.9255 -91.9197 -91.9197 3.6169 3.6169 6.1097 6.1097 10.8108 10.8108 13.0892 13.0892 13.7520 13.7520 17.2137 17.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.5329 0.1825 ( 1366 PWs) bands (ev): -91.9246 -91.9246 -91.9206 -91.9206 4.0592 4.0592 5.9326 5.9326 9.9154 9.9154 11.5696 11.5696 14.9108 14.9108 18.0673 18.0673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.5329 0.2737 ( 1372 PWs) bands (ev): -91.9233 -91.9233 -91.9219 -91.9219 4.7196 4.7196 5.4338 5.4338 9.7604 9.7604 10.3733 10.3733 16.1195 16.1195 17.2954 17.2954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.3997-0.0000 ( 1380 PWs) bands (ev): -91.9287 -91.9287 -91.9189 -91.9189 1.6317 1.6317 9.2964 9.2964 9.6774 9.6774 11.0214 11.0214 15.3505 15.3505 19.3382 19.3382 occupation numbers 1.0000 1.0000 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 = 0.2308 0.3997 0.0912 ( 1360 PWs) bands (ev): -91.9282 -91.9282 -91.9194 -91.9194 1.8012 1.8012 7.5355 7.5355 11.1720 11.1720 11.4471 11.4471 15.2605 15.2605 18.7649 18.7649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.3997 0.1825 ( 1370 PWs) bands (ev): -91.9268 -91.9268 -91.9208 -91.9208 2.3084 2.3084 5.7902 5.7902 11.6171 11.6171 12.9780 12.9780 14.9750 14.9750 17.6439 17.6439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.3997 0.2737 ( 1378 PWs) bands (ev): -91.9249 -91.9249 -91.9227 -91.9227 3.1492 3.1492 4.3154 4.3154 12.3182 12.3182 13.0904 13.0904 15.3895 15.3895 16.4701 16.4701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.4885-0.0000 ( 1370 PWs) bands (ev): -91.9255 -91.9255 -91.9195 -91.9195 3.2839 3.2839 7.8120 7.8120 9.9826 9.9826 11.6489 11.6489 14.9558 14.9558 17.0789 17.0789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.4885 0.0912 ( 1366 PWs) bands (ev): -91.9252 -91.9252 -91.9198 -91.9198 3.4457 3.4457 7.5699 7.5699 9.6574 9.6574 12.0352 12.0352 14.4887 14.4887 17.0534 17.0534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.4885 0.1825 ( 1367 PWs) bands (ev): -91.9243 -91.9243 -91.9206 -91.9206 3.9223 3.9223 6.7463 6.7463 9.6425 9.6425 11.9564 11.9564 14.2151 14.2151 16.5149 16.5149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.4885 0.2737 ( 1366 PWs) bands (ev): -91.9231 -91.9231 -91.9218 -91.9218 4.6841 4.6841 5.6707 5.6707 10.1768 10.1768 11.0500 11.0500 14.7971 14.7971 15.6412 15.6412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.5774-0.0000 ( 1368 PWs) bands (ev): -91.9239 -91.9239 -91.9201 -91.9201 4.7168 4.7168 6.1549 6.1549 9.9019 9.9019 13.1881 13.1881 14.8488 14.8488 15.3734 15.3734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.5774 0.0912 ( 1368 PWs) bands (ev): -91.9237 -91.9237 -91.9202 -91.9202 4.8815 4.8815 6.1827 6.1827 9.6919 9.6919 13.0972 13.0972 13.4027 13.4027 16.3867 16.3867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.5774 0.1825 ( 1367 PWs) bands (ev): -91.9232 -91.9232 -91.9208 -91.9208 5.3317 5.3317 6.2402 6.2402 9.3019 9.3019 11.2018 11.2018 13.9216 13.9216 16.1958 16.1958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.5774 0.2737 ( 1361 PWs) bands (ev): -91.9224 -91.9224 -91.9215 -91.9215 5.8863 5.8863 6.2117 6.2117 9.1835 9.1835 9.7930 9.7930 14.6093 14.6093 15.4113 15.4113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3077 0.5329-0.0000 ( 1362 PWs) bands (ev): -91.9229 -91.9229 -91.9206 -91.9206 5.0520 5.0520 7.5003 7.5003 7.7693 7.7693 13.6137 13.6137 14.8679 14.8679 15.6974 15.6974 occupation numbers 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 = 0.3077 0.5329 0.0912 ( 1367 PWs) bands (ev): -91.9228 -91.9228 -91.9207 -91.9207 5.2201 5.2201 7.5897 7.5897 7.6559 7.6559 13.0687 13.0687 14.2935 14.2935 15.4693 15.4694 occupation numbers 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 = 0.3077 0.5329 0.1825 ( 1373 PWs) bands (ev): -91.9225 -91.9225 -91.9210 -91.9210 5.6831 5.6831 7.3431 7.3431 7.9011 7.9011 11.3948 11.3948 14.0739 14.0739 14.9796 14.9796 occupation numbers 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 = 0.3077 0.5329 0.2737 ( 1366 PWs) bands (ev): -91.9220 -91.9220 -91.9215 -91.9215 6.2998 6.2998 6.8812 6.8812 8.5713 8.5713 9.7512 9.7512 14.1829 14.1829 14.5043 14.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 8.0775 ev ! total energy = -58.88810039 Ry Harris-Foulkes estimate = -58.88810039 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -35.07653029 Ry hartree contribution = 11.88372816 Ry xc contribution = -11.49221611 Ry ewald contribution = -24.20307906 Ry smearing contrib. (-TS) = -0.00000309 Ry convergence has been achieved in 6 iterations Writing output data file Be.save init_run : 0.72s CPU 0.77s WALL ( 1 calls) electrons : 8.48s CPU 8.88s WALL ( 1 calls) Called by init_run: wfcinit : 0.44s CPU 0.45s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 7.37s CPU 7.71s WALL ( 7 calls) sum_band : 1.03s CPU 1.07s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.02s WALL ( 7 calls) newd : 0.02s CPU 0.02s WALL ( 7 calls) mix_rho : 0.02s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 1260 calls) cegterg : 7.21s CPU 7.43s WALL ( 588 calls) Called by sum_band: sum_band:bec : 0.07s CPU 0.07s WALL ( 588 calls) addusdens : 0.03s CPU 0.02s WALL ( 7 calls) Called by *egterg: h_psi : 4.30s CPU 4.58s WALL ( 2072 calls) s_psi : 0.03s CPU 0.05s WALL ( 2072 calls) g_psi : 0.00s CPU 0.01s WALL ( 1400 calls) cdiaghg : 2.77s CPU 2.63s WALL ( 1904 calls) cegterg:over : 0.15s CPU 0.15s WALL ( 1400 calls) cegterg:upda : 0.11s CPU 0.13s WALL ( 1400 calls) cegterg:last : 0.06s CPU 0.06s WALL ( 591 calls) cdiaghg:chol : 0.19s CPU 0.17s WALL ( 1904 calls) cdiaghg:inve : 0.03s CPU 0.04s WALL ( 1904 calls) cdiaghg:para : 0.21s CPU 0.20s WALL ( 3808 calls) Called by h_psi: h_psi:vloc : 4.11s CPU 4.39s WALL ( 2072 calls) h_psi:vnl : 0.18s CPU 0.18s WALL ( 2072 calls) add_vuspsi : 0.03s CPU 0.06s WALL ( 2072 calls) General routines calbec : 0.17s CPU 0.15s WALL ( 2660 calls) fft : 0.04s CPU 0.04s WALL ( 210 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 4.55s CPU 4.85s WALL ( 115844 calls) interpolate : 0.02s CPU 0.02s WALL ( 56 calls) Parallel routines fft_scatter : 2.14s CPU 2.23s WALL ( 116110 calls) PWSCF : 10.39s CPU 12.18s WALL This run was terminated on: 14:23: 6 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=