Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:22:58 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 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: 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 114 42 12 9716 2197 324 Max 115 43 13 9727 2219 329 Sum 4117 1531 433 349915 79439 11753 bravais-lattice index = 14 lattice parameter (alat) = 8.3035 a.u. unit-cell volume = 806.0996 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 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)= 8.303456 celldm(2)= 1.000000 celldm(3)= 1.625853 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 1.625853 ) 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 0.615062 ) 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 PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Be 4.00 9.01220 Be( 1.00) V 13.00 50.94150 V( 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 ) ( 0.8129267 ) 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 ) ( 0.8129267 ) 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 ) ( 0.8129267 ) 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 ) ( 0.8129267 ) 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 ) ( 0.8129267 ) 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 ) ( 0.8129267 ) 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 ) ( 0.8129267 ) 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 ) ( 0.8129267 ) 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 ) ( 0.8129267 ) 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 ) ( 0.8129267 ) 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 ) ( 0.8129267 ) 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 ) ( 0.8129267 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1537654), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3075308), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1537654), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3075308), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1537654), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3075308), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1537654), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3075308), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1537654), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3075308), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1537654), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3075308), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1537654), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3075308), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1537654), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3075308), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1537654), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3075308), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1537654), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3075308), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 349915 G-vectors FFT dimensions: ( 80, 80, 128) Smooth grid: 79439 G-vectors FFT dimensions: ( 48, 48, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 582, 100) NL pseudopotentials 1.10 Mb ( 291, 248) Each V/rho on FFT grid 0.39 Mb ( 25600) Each G-vector array 0.07 Mb ( 9718) G-vector shells 0.03 Mb ( 4396) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.55 Mb ( 582, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.76 Mb ( 248, 2, 100) Arrays for rho mixing 3.12 Mb ( 25600, 8) Initial potential from superposition of free atoms starting charge 83.99513, renormalised to 84.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 69.3 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 19.7 secs total energy = -816.99567077 Ry Harris-Foulkes estimate = -818.09982576 Ry estimated scf accuracy < 1.33334512 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 5.1 total cpu time spent up to now is 40.3 secs total energy = -815.25292689 Ry Harris-Foulkes estimate = -820.30731997 Ry estimated scf accuracy < 20.91252768 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 5.6 total cpu time spent up to now is 60.6 secs total energy = -817.87917787 Ry Harris-Foulkes estimate = -817.90035167 Ry estimated scf accuracy < 0.10793409 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 2.8 total cpu time spent up to now is 72.1 secs total energy = -817.88176348 Ry Harris-Foulkes estimate = -817.88928072 Ry estimated scf accuracy < 0.02407835 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-05, avg # of iterations = 3.7 total cpu time spent up to now is 85.9 secs total energy = -817.88804400 Ry Harris-Foulkes estimate = -817.88905451 Ry estimated scf accuracy < 0.00375544 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-06, avg # of iterations = 3.7 total cpu time spent up to now is 98.7 secs total energy = -817.88862474 Ry Harris-Foulkes estimate = -817.88863189 Ry estimated scf accuracy < 0.00002780 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-08, avg # of iterations = 5.5 total cpu time spent up to now is 118.5 secs total energy = -817.88868693 Ry Harris-Foulkes estimate = -817.88868949 Ry estimated scf accuracy < 0.00001060 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 1.5 total cpu time spent up to now is 128.5 secs total energy = -817.88868695 Ry Harris-Foulkes estimate = -817.88868749 Ry estimated scf accuracy < 0.00000318 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-09, avg # of iterations = 3.1 total cpu time spent up to now is 140.4 secs total energy = -817.88868718 Ry Harris-Foulkes estimate = -817.88868728 Ry estimated scf accuracy < 0.00000032 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-10, avg # of iterations = 4.0 total cpu time spent up to now is 155.8 secs total energy = -817.88868729 Ry Harris-Foulkes estimate = -817.88868730 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-11, avg # of iterations = 2.5 total cpu time spent up to now is 166.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9909 PWs) bands (ev): -87.2783 -87.2783 -87.2772 -87.2772 -87.2623 -87.2623 -87.2623 -87.2623 -87.2623 -87.2623 -87.2623 -87.2623 -87.2058 -87.2058 -87.2047 -87.2047 -52.4243 -52.4243 -52.4080 -52.4080 -52.3239 -52.3239 -52.3076 -52.3076 -26.8711 -26.8711 -26.8482 -26.8482 -26.7030 -26.7030 -26.6503 -26.6503 -26.0905 -26.0905 -26.0728 -26.0728 -26.0193 -26.0193 -25.9189 -25.9189 -25.9164 -25.9164 -25.8385 -25.8385 -25.7836 -25.7836 -25.7670 -25.7670 2.6127 2.6127 4.8204 4.8204 5.2137 5.2137 8.3743 8.3743 8.7261 8.7261 8.7917 8.7917 8.7971 8.7971 9.1779 9.1779 9.1860 9.1860 9.2152 9.2152 9.2332 9.2332 9.3367 9.3367 10.2986 10.2986 10.3028 10.3028 10.5179 10.5179 10.5343 10.5343 10.8850 10.8850 10.8877 10.8877 11.2132 11.2132 11.5803 11.5803 12.6338 12.6338 12.6561 12.6561 12.9692 12.9692 13.5139 13.5139 13.5204 13.5204 14.2401 14.2424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0152 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1538 ( 9933 PWs) bands (ev): -87.2781 -87.2781 -87.2774 -87.2774 -87.2623 -87.2623 -87.2623 -87.2623 -87.2623 -87.2623 -87.2623 -87.2623 -87.2056 -87.2056 -87.2049 -87.2049 -52.4222 -52.4222 -52.4108 -52.4108 -52.3211 -52.3211 -52.3097 -52.3097 -26.8683 -26.8683 -26.8524 -26.8524 -26.6946 -26.6946 -26.6575 -26.6575 -26.0881 -26.0881 -26.0756 -26.0756 -26.0101 -26.0101 -25.9524 -25.9524 -25.8860 -25.8860 -25.8442 -25.8442 -25.7810 -25.7810 -25.7693 -25.7693 2.7736 2.7736 3.9965 3.9965 6.2234 6.2234 8.3393 8.3393 8.7815 8.7815 8.8381 8.8381 8.8434 8.8434 8.9394 8.9394 9.1075 9.1075 9.1143 9.1143 9.3369 9.3369 9.3545 9.3545 10.1201 10.1201 10.1384 10.1384 10.5127 10.5127 10.5137 10.5137 10.8228 10.8228 10.8255 10.8255 11.0246 11.0246 11.1282 11.1282 12.9093 12.9093 12.9274 12.9274 13.4679 13.4679 13.4717 13.4717 13.5794 13.5794 14.4215 14.4215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8883 0.8883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3075 ( 9914 PWs) bands (ev): -87.2778 -87.2778 -87.2778 -87.2778 -87.2623 -87.2623 -87.2623 -87.2623 -87.2623 -87.2623 -87.2623 -87.2623 -87.2053 -87.2053 -87.2053 -87.2053 -52.4168 -52.4168 -52.4168 -52.4168 -52.3151 -52.3151 -52.3151 -52.3151 -26.8610 -26.8610 -26.8610 -26.8610 -26.6755 -26.6755 -26.6755 -26.6755 -26.0819 -26.0819 -26.0819 -26.0819 -25.9855 -25.9855 -25.9855 -25.9855 -25.8607 -25.8607 -25.8607 -25.8607 -25.7750 -25.7750 -25.7750 -25.7750 3.2456 3.2456 3.2456 3.2456 7.4755 7.4755 7.4755 7.4755 8.8088 8.8088 8.8088 8.8088 8.9613 8.9613 8.9613 8.9613 8.9675 8.9675 8.9675 8.9675 9.6772 9.6772 9.6772 9.6772 9.6963 9.6963 9.6963 9.6963 10.6674 10.6674 10.6674 10.6674 10.6697 10.6697 10.6697 10.6697 10.8193 10.8193 10.8193 10.8193 13.2894 13.2894 13.2894 13.2894 13.2947 13.2947 13.2947 13.2947 14.3006 14.3006 14.3006 14.3006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 9929 PWs) bands (ev): -87.2778 -87.2778 -87.2767 -87.2767 -87.2628 -87.2628 -87.2628 -87.2628 -87.2623 -87.2623 -87.2623 -87.2623 -87.2058 -87.2058 -87.2047 -87.2047 -52.4209 -52.4209 -52.4046 -52.4046 -52.3272 -52.3272 -52.3110 -52.3110 -26.8667 -26.8667 -26.8434 -26.8434 -26.7103 -26.7103 -26.6597 -26.6597 -26.0832 -26.0832 -26.0701 -26.0701 -26.0203 -26.0203 -25.9241 -25.9241 -25.9103 -25.9103 -25.8365 -25.8365 -25.7859 -25.7859 -25.7700 -25.7700 2.7549 2.7549 4.8912 4.8912 5.3711 5.3711 7.6525 7.6525 8.3902 8.3902 8.8263 8.8263 9.0686 9.0686 9.0816 9.0816 9.1514 9.1514 9.2974 9.2974 9.3743 9.3743 9.4017 9.4017 10.1720 10.1720 10.4580 10.4580 10.5375 10.5375 10.6706 10.6706 10.8828 10.8828 10.9209 10.9209 11.3618 11.3618 11.8039 11.8039 12.2944 12.2944 12.4991 12.4991 13.1138 13.1138 13.5500 13.5500 13.5878 13.5878 14.0067 14.0068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1538 ( 9910 PWs) bands (ev): -87.2776 -87.2776 -87.2769 -87.2769 -87.2628 -87.2628 -87.2628 -87.2628 -87.2623 -87.2623 -87.2623 -87.2623 -87.2056 -87.2056 -87.2049 -87.2049 -52.4188 -52.4188 -52.4074 -52.4074 -52.3245 -52.3245 -52.3131 -52.3131 -26.8640 -26.8640 -26.8477 -26.8477 -26.7021 -26.7021 -26.6666 -26.6666 -26.0818 -26.0818 -26.0724 -26.0724 -26.0105 -26.0105 -25.9523 -25.9523 -25.8851 -25.8851 -25.8427 -25.8427 -25.7833 -25.7833 -25.7721 -25.7721 2.9139 2.9139 4.1168 4.1168 6.3229 6.3229 7.7449 7.7449 8.2887 8.2887 8.6907 8.6907 8.8714 8.8714 9.1155 9.1155 9.1776 9.1776 9.2987 9.2987 9.3899 9.3899 9.5629 9.5629 9.9678 9.9678 10.2116 10.2116 10.5640 10.5640 10.7120 10.7120 10.7879 10.7879 10.8728 10.8728 11.1312 11.1312 11.2672 11.2672 12.7375 12.7375 12.8114 12.8114 13.4650 13.4650 13.4814 13.4814 13.6684 13.6684 14.1300 14.1300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8643 0.8643 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3075 ( 9900 PWs) bands (ev): -87.2772 -87.2772 -87.2772 -87.2772 -87.2628 -87.2628 -87.2628 -87.2628 -87.2623 -87.2623 -87.2623 -87.2623 -87.2052 -87.2052 -87.2052 -87.2052 -52.4135 -52.4135 -52.4135 -52.4135 -52.3184 -52.3184 -52.3184 -52.3184 -26.8566 -26.8566 -26.8566 -26.8566 -26.6838 -26.6838 -26.6838 -26.6838 -26.0776 -26.0776 -26.0776 -26.0776 -25.9852 -25.9852 -25.9852 -25.9852 -25.8598 -25.8598 -25.8598 -25.8598 -25.7775 -25.7775 -25.7775 -25.7775 3.3795 3.3795 3.3795 3.3795 7.5205 7.5205 7.5205 7.5205 8.0720 8.0720 8.0720 8.0720 8.9882 8.9882 8.9882 8.9882 9.4530 9.4530 9.4530 9.4530 9.6009 9.6009 9.6009 9.6009 9.7303 9.7303 9.7303 9.7303 10.7246 10.7246 10.7246 10.7246 10.7294 10.7294 10.7294 10.7294 10.9197 10.9197 10.9197 10.9197 13.2312 13.2312 13.2312 13.2312 13.2548 13.2548 13.2548 13.2548 14.3822 14.3822 14.3822 14.3822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 9923 PWs) bands (ev): -87.2763 -87.2763 -87.2753 -87.2753 -87.2643 -87.2643 -87.2642 -87.2642 -87.2623 -87.2623 -87.2623 -87.2623 -87.2058 -87.2058 -87.2047 -87.2047 -52.4115 -52.4115 -52.3953 -52.3953 -52.3367 -52.3367 -52.3204 -52.3204 -26.8543 -26.8543 -26.8297 -26.8297 -26.7299 -26.7299 -26.6843 -26.6843 -26.0724 -26.0724 -26.0585 -26.0585 -26.0186 -26.0186 -25.9353 -25.9353 -25.8974 -25.8974 -25.8342 -25.8342 -25.7918 -25.7918 -25.7770 -25.7770 3.1703 3.1703 5.0971 5.0971 5.8225 5.8225 6.7264 6.7264 7.6610 7.6610 8.7902 8.7902 8.8000 8.8000 8.8594 8.8594 9.0685 9.0685 9.5048 9.5048 9.5451 9.5451 9.6226 9.6226 10.2987 10.2987 10.5548 10.5548 10.7635 10.7635 10.8469 10.8469 10.9820 10.9820 11.0190 11.0190 11.6837 11.6837 11.7942 11.7942 12.1333 12.1333 12.1987 12.1987 13.2143 13.2143 13.5234 13.5234 13.5797 13.5797 13.6532 13.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1538 ( 9904 PWs) bands (ev): -87.2761 -87.2761 -87.2755 -87.2755 -87.2643 -87.2643 -87.2642 -87.2642 -87.2623 -87.2623 -87.2623 -87.2623 -87.2056 -87.2056 -87.2048 -87.2048 -52.4095 -52.4095 -52.3982 -52.3982 -52.3338 -52.3338 -52.3224 -52.3224 -26.8515 -26.8515 -26.8344 -26.8344 -26.7221 -26.7221 -26.6902 -26.6902 -26.0717 -26.0717 -26.0623 -26.0623 -26.0075 -26.0075 -25.9534 -25.9534 -25.8816 -25.8816 -25.8411 -25.8411 -25.7890 -25.7890 -25.7787 -25.7787 3.3229 3.3229 4.4575 4.4575 6.5939 6.5939 6.8645 6.8645 7.4963 7.4963 8.6278 8.6278 8.7848 8.7848 8.9086 8.9086 9.0717 9.0717 9.2902 9.2902 9.6642 9.6642 9.7729 9.7729 10.2292 10.2292 10.3682 10.3682 10.6347 10.6347 10.7346 10.7346 10.9909 10.9909 11.0336 11.0336 11.3521 11.3521 11.4483 11.4483 12.5457 12.5457 12.6036 12.6036 13.3514 13.3514 13.4173 13.4173 13.5960 13.5960 13.7127 13.7127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3075 ( 9920 PWs) bands (ev): -87.2758 -87.2758 -87.2758 -87.2758 -87.2642 -87.2642 -87.2642 -87.2642 -87.2623 -87.2623 -87.2623 -87.2623 -87.2052 -87.2052 -87.2052 -87.2052 -52.4043 -52.4043 -52.4043 -52.4043 -52.3277 -52.3277 -52.3277 -52.3277 -26.8438 -26.8438 -26.8438 -26.8438 -26.7053 -26.7053 -26.7053 -26.7053 -26.0682 -26.0682 -26.0682 -26.0682 -25.9824 -25.9824 -25.9824 -25.9824 -25.8587 -25.8587 -25.8587 -25.8587 -25.7833 -25.7833 -25.7833 -25.7833 3.7671 3.7671 3.7671 3.7671 7.1229 7.1229 7.1229 7.1229 7.7444 7.7444 7.7444 7.7444 9.0123 9.0123 9.0123 9.0123 9.0880 9.0880 9.0880 9.0880 9.9129 9.9129 9.9129 9.9129 9.9548 9.9548 9.9548 9.9548 10.8101 10.8101 10.8101 10.8101 10.8593 10.8593 10.8593 10.8593 11.2082 11.2082 11.2082 11.2082 13.1175 13.1175 13.1175 13.1175 13.1348 13.1348 13.1348 13.1348 13.7323 13.7323 13.7323 13.7323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0218 0.0218 0.0218 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 9940 PWs) bands (ev): -87.2743 -87.2743 -87.2734 -87.2734 -87.2664 -87.2664 -87.2661 -87.2661 -87.2623 -87.2623 -87.2623 -87.2623 -87.2058 -87.2058 -87.2046 -87.2046 -52.3988 -52.3988 -52.3825 -52.3825 -52.3495 -52.3495 -52.3332 -52.3332 -26.8368 -26.8368 -26.8098 -26.8098 -26.7548 -26.7548 -26.7139 -26.7139 -26.0719 -26.0719 -26.0380 -26.0380 -26.0122 -26.0122 -25.9463 -25.9463 -25.8862 -25.8862 -25.8339 -25.8339 -25.8007 -25.8007 -25.7818 -25.7818 3.8186 3.8186 5.3936 5.3936 5.7624 5.7624 6.4839 6.4839 7.0087 7.0087 8.3162 8.3162 8.4107 8.4107 8.8063 8.8063 9.1063 9.1063 9.4408 9.4408 9.7214 9.7214 10.0841 10.0841 10.4836 10.4836 10.5856 10.5856 10.6988 10.6988 11.1213 11.1213 11.1501 11.1501 11.3383 11.3383 11.3538 11.3538 11.6744 11.6744 11.9058 11.9058 12.5885 12.5885 12.8933 12.8933 13.0708 13.0708 13.4955 13.4955 13.5996 13.5996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9297 0.9297 0.6135 0.6135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1538 ( 9924 PWs) bands (ev): -87.2742 -87.2742 -87.2735 -87.2735 -87.2663 -87.2663 -87.2661 -87.2661 -87.2623 -87.2623 -87.2623 -87.2623 -87.2056 -87.2056 -87.2048 -87.2048 -52.3970 -52.3970 -52.3858 -52.3858 -52.3462 -52.3462 -52.3351 -52.3351 -26.8339 -26.8339 -26.8156 -26.8156 -26.7469 -26.7469 -26.7188 -26.7188 -26.0693 -26.0693 -26.0481 -26.0481 -25.9986 -25.9986 -25.9554 -25.9554 -25.8779 -25.8779 -25.8422 -25.8422 -25.7961 -25.7961 -25.7835 -25.7835 3.9572 3.9572 4.9455 4.9455 5.8825 5.8825 6.7296 6.7296 7.0848 7.0848 8.1485 8.1485 8.6991 8.6991 8.8705 8.8705 9.0904 9.0904 9.4210 9.4210 9.4849 9.4849 10.0886 10.0886 10.4930 10.4930 10.5456 10.5456 10.6309 10.6309 10.9887 10.9887 11.1035 11.1035 11.1191 11.1191 11.2523 11.2523 11.6640 11.6640 12.2584 12.2584 12.7301 12.7301 12.9326 12.9326 13.2740 13.2740 13.4332 13.4332 13.4811 13.4811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9800 0.9800 0.9397 0.9397 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3075 ( 9904 PWs) bands (ev): -87.2738 -87.2738 -87.2738 -87.2738 -87.2662 -87.2662 -87.2662 -87.2662 -87.2623 -87.2623 -87.2623 -87.2623 -87.2052 -87.2052 -87.2052 -87.2052 -52.3920 -52.3920 -52.3920 -52.3920 -52.3400 -52.3400 -52.3400 -52.3400 -26.8260 -26.8260 -26.8260 -26.8260 -26.7316 -26.7316 -26.7316 -26.7316 -26.0611 -26.0611 -26.0611 -26.0611 -25.9759 -25.9759 -25.9759 -25.9759 -25.8599 -25.8599 -25.8599 -25.8599 -25.7886 -25.7886 -25.7886 -25.7886 4.3549 4.3549 4.3549 4.3549 6.2492 6.2492 6.2492 6.2492 7.9078 7.9078 7.9078 7.9078 8.7914 8.7914 8.7914 8.7914 9.0054 9.0054 9.0054 9.0054 10.0825 10.0825 10.0825 10.0825 10.2129 10.2129 10.2129 10.2129 10.8851 10.8851 10.8851 10.8851 11.0014 11.0014 11.0014 11.0014 11.3417 11.3417 11.3417 11.3417 12.8423 12.8423 12.8423 12.8423 13.1612 13.1612 13.1612 13.1612 13.3316 13.3316 13.3316 13.3316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 9952 PWs) bands (ev): -87.2730 -87.2730 -87.2722 -87.2722 -87.2676 -87.2676 -87.2672 -87.2672 -87.2623 -87.2623 -87.2623 -87.2623 -87.2058 -87.2058 -87.2046 -87.2046 -52.3909 -52.3909 -52.3746 -52.3746 -52.3574 -52.3574 -52.3411 -52.3411 -26.8258 -26.8258 -26.7958 -26.7958 -26.7704 -26.7704 -26.7303 -26.7303 -26.0728 -26.0728 -26.0271 -26.0271 -26.0098 -26.0098 -25.9506 -25.9506 -25.8828 -25.8828 -25.8328 -25.8328 -25.8066 -25.8066 -25.7827 -25.7827 4.4333 4.4333 5.0252 5.0252 5.5963 5.5963 6.7061 6.7061 6.9807 6.9807 7.8983 7.8983 8.2252 8.2252 8.7754 8.7754 9.1361 9.1361 9.4307 9.4307 9.8738 9.8738 10.3295 10.3295 10.3938 10.3938 10.6005 10.6005 10.8336 10.8336 11.1066 11.1066 11.1532 11.1532 11.2327 11.2327 11.3605 11.3605 11.7030 11.7030 11.9646 11.9646 12.4713 12.4713 12.8416 12.8416 12.9297 12.9297 13.3782 13.3782 13.5874 13.5874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9749 0.9749 0.5587 0.5587 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1538 ( 9914 PWs) bands (ev): -87.2729 -87.2729 -87.2723 -87.2723 -87.2676 -87.2676 -87.2673 -87.2673 -87.2623 -87.2623 -87.2623 -87.2623 -87.2056 -87.2056 -87.2048 -87.2048 -52.3892 -52.3892 -52.3784 -52.3784 -52.3536 -52.3536 -52.3428 -52.3428 -26.8230 -26.8230 -26.8037 -26.8037 -26.7609 -26.7609 -26.7346 -26.7346 -26.0694 -26.0694 -26.0421 -26.0421 -25.9932 -25.9932 -25.9561 -25.9561 -25.8770 -25.8770 -25.8431 -25.8431 -25.7999 -25.7999 -25.7846 -25.7846 4.5386 4.5386 5.1913 5.1913 5.2899 5.2899 6.3148 6.3148 7.4152 7.4152 7.8053 7.8053 8.8447 8.8447 8.8735 8.8735 9.0548 9.0548 9.1082 9.1082 9.5671 9.5671 10.3691 10.3691 10.5111 10.5111 10.5144 10.5144 10.7625 10.7625 11.1131 11.1131 11.1181 11.1181 11.1235 11.1235 11.1752 11.1752 11.7630 11.7630 12.1778 12.1778 12.5592 12.5592 12.9485 12.9485 12.9993 12.9993 13.3573 13.3573 13.4774 13.4774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9602 0.9602 0.9437 0.9437 0.9182 0.9182 0.2008 0.2008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3075 ( 9920 PWs) bands (ev): -87.2726 -87.2726 -87.2726 -87.2726 -87.2675 -87.2675 -87.2675 -87.2675 -87.2623 -87.2623 -87.2623 -87.2623 -87.2052 -87.2052 -87.2052 -87.2052 -52.3846 -52.3846 -52.3846 -52.3846 -52.3474 -52.3474 -52.3474 -52.3474 -26.8150 -26.8150 -26.8150 -26.8150 -26.7460 -26.7460 -26.7460 -26.7460 -26.0589 -26.0589 -26.0589 -26.0589 -25.9719 -25.9719 -25.9719 -25.9719 -25.8615 -25.8615 -25.8615 -25.8615 -25.7905 -25.7905 -25.7905 -25.7905 4.8429 4.8429 4.8429 4.8429 5.6615 5.6615 5.6615 5.6615 7.9551 7.9551 7.9551 7.9551 8.7685 8.7685 8.7685 8.7685 8.9977 8.9977 8.9977 8.9977 9.9899 9.9899 9.9899 9.9899 10.3753 10.3753 10.3753 10.3753 10.9423 10.9423 10.9423 10.9423 11.0865 11.0865 11.0865 11.0865 11.3939 11.3939 11.3939 11.3939 12.6013 12.6013 12.6013 12.6013 13.0989 13.0989 13.0989 13.0989 13.4017 13.4017 13.4017 13.4017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 9914 PWs) bands (ev): -87.2768 -87.2768 -87.2758 -87.2758 -87.2638 -87.2638 -87.2637 -87.2637 -87.2623 -87.2623 -87.2623 -87.2623 -87.2058 -87.2058 -87.2047 -87.2047 -52.4145 -52.4145 -52.3982 -52.3982 -52.3337 -52.3337 -52.3174 -52.3174 -26.8583 -26.8583 -26.8342 -26.8342 -26.7238 -26.7238 -26.6767 -26.6767 -26.0746 -26.0746 -26.0634 -26.0634 -26.0186 -26.0186 -25.9318 -25.9318 -25.9012 -25.9012 -25.8357 -25.8357 -25.7895 -25.7895 -25.7749 -25.7749 3.0337 3.0337 5.0303 5.0303 5.6758 5.6758 7.0225 7.0225 7.8776 7.8776 8.6705 8.6705 8.6726 8.6726 8.9025 8.9025 9.3161 9.3161 9.4493 9.4493 9.5163 9.5163 9.8842 9.8842 10.0407 10.0407 10.5317 10.5317 10.7035 10.7035 10.8329 10.8329 10.9160 10.9160 10.9655 10.9655 11.6019 11.6019 11.9026 11.9026 12.0910 12.0910 12.2784 12.2784 13.1981 13.1981 13.5302 13.5302 13.6637 13.6637 13.6866 13.6866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1538 ( 9898 PWs) bands (ev): -87.2766 -87.2766 -87.2759 -87.2759 -87.2638 -87.2638 -87.2637 -87.2637 -87.2623 -87.2623 -87.2623 -87.2623 -87.2056 -87.2056 -87.2048 -87.2048 -52.4125 -52.4125 -52.4011 -52.4011 -52.3308 -52.3308 -52.3195 -52.3195 -26.8555 -26.8555 -26.8387 -26.8387 -26.7159 -26.7159 -26.6829 -26.6829 -26.0755 -26.0755 -26.0643 -26.0643 -26.0086 -26.0086 -25.9525 -25.9525 -25.8831 -25.8831 -25.8419 -25.8419 -25.7876 -25.7876 -25.7762 -25.7762 3.1886 3.1886 4.3475 4.3475 6.5176 6.5176 7.1327 7.1327 7.7618 7.7618 8.4760 8.4760 8.6234 8.6234 9.1068 9.1068 9.1102 9.1102 9.4449 9.4449 9.5265 9.5265 9.9869 9.9869 9.9903 9.9903 10.2984 10.2984 10.6360 10.6360 10.7542 10.7542 10.8978 10.8978 10.9700 10.9700 11.3532 11.3532 11.3594 11.3594 12.6102 12.6102 12.6368 12.6368 13.3322 13.3322 13.5214 13.5214 13.5916 13.5916 13.8228 13.8228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3075 ( 9902 PWs) bands (ev): -87.2763 -87.2763 -87.2763 -87.2763 -87.2638 -87.2638 -87.2638 -87.2638 -87.2623 -87.2623 -87.2623 -87.2623 -87.2052 -87.2052 -87.2052 -87.2052 -52.4072 -52.4072 -52.4072 -52.4072 -52.3248 -52.3248 -52.3248 -52.3248 -26.8482 -26.8482 -26.8476 -26.8476 -26.6993 -26.6993 -26.6980 -26.6980 -26.0760 -26.0760 -26.0654 -26.0654 -25.9882 -25.9882 -25.9783 -25.9783 -25.8626 -25.8626 -25.8558 -25.8558 -25.7850 -25.7850 -25.7782 -25.7782 3.6402 3.6402 3.6404 3.6404 7.4080 7.4080 7.4084 7.4084 7.6681 7.6681 7.6698 7.6698 8.7791 8.7791 8.7824 8.7824 9.4251 9.4251 9.4311 9.4311 9.8105 9.8105 9.8162 9.8162 9.9153 9.9153 9.9212 9.9212 10.7086 10.7086 10.7099 10.7099 10.8951 10.8951 10.8986 10.8986 11.1176 11.1176 11.1179 11.1179 13.1282 13.1282 13.1367 13.1367 13.1801 13.1801 13.1905 13.1905 13.9072 13.9072 13.9160 13.9160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9456 0.9456 0.9444 0.9444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 9918 PWs) bands (ev): -87.2750 -87.2750 -87.2741 -87.2741 -87.2657 -87.2657 -87.2654 -87.2654 -87.2623 -87.2623 -87.2623 -87.2623 -87.2058 -87.2058 -87.2046 -87.2046 -52.4031 -52.4031 -52.3869 -52.3869 -52.3451 -52.3451 -52.3289 -52.3289 -26.8429 -26.8429 -26.8170 -26.8170 -26.7463 -26.7463 -26.7042 -26.7042 -26.0748 -26.0748 -26.0458 -26.0458 -26.0085 -26.0085 -25.9405 -25.9405 -25.8914 -25.8914 -25.8402 -25.8402 -25.7953 -25.7953 -25.7787 -25.7787 3.5665 3.5665 5.2905 5.2905 6.2340 6.2340 6.2377 6.2377 7.1911 7.1911 8.1720 8.1720 8.4051 8.4051 8.5821 8.5821 9.5173 9.5173 9.6207 9.6207 9.8524 9.8524 9.9620 9.9620 10.4984 10.4984 10.5443 10.5443 10.6154 10.6154 11.0338 11.0338 11.0511 11.0511 11.0798 11.0798 11.5035 11.5035 11.8851 11.8851 11.9059 11.9059 12.4082 12.4082 13.1354 13.1354 13.2067 13.2067 13.4314 13.4314 13.6201 13.6201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1538 ( 9924 PWs) bands (ev): -87.2748 -87.2748 -87.2742 -87.2742 -87.2656 -87.2656 -87.2655 -87.2655 -87.2623 -87.2623 -87.2623 -87.2623 -87.2056 -87.2056 -87.2048 -87.2048 -52.4012 -52.4012 -52.3899 -52.3899 -52.3421 -52.3421 -52.3308 -52.3308 -26.8401 -26.8401 -26.8222 -26.8222 -26.7387 -26.7387 -26.7093 -26.7093 -26.0754 -26.0754 -26.0477 -26.0477 -26.0005 -26.0005 -25.9509 -25.9509 -25.8821 -25.8821 -25.8449 -25.8449 -25.7956 -25.7956 -25.7782 -25.7782 3.7115 3.7115 4.7658 4.7658 6.3504 6.3504 6.8871 6.8871 7.0695 7.0695 8.0350 8.0350 8.2098 8.2098 8.9478 8.9478 9.2491 9.2491 9.5783 9.5783 9.8639 9.8639 10.0718 10.0718 10.4042 10.4042 10.5086 10.5086 10.5954 10.5954 10.8833 10.8833 10.9502 10.9502 11.0967 11.0967 11.3152 11.3152 11.6148 11.6148 12.3637 12.3637 12.6726 12.6726 13.1013 13.1013 13.2472 13.2472 13.3732 13.3732 13.5626 13.5626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9877 0.9877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3075 ( 9936 PWs) bands (ev): -87.2745 -87.2745 -87.2745 -87.2745 -87.2656 -87.2656 -87.2656 -87.2656 -87.2623 -87.2623 -87.2623 -87.2623 -87.2052 -87.2052 -87.2052 -87.2052 -52.3961 -52.3961 -52.3961 -52.3961 -52.3359 -52.3359 -52.3359 -52.3359 -26.8333 -26.8333 -26.8311 -26.8311 -26.7248 -26.7248 -26.7210 -26.7210 -26.0759 -26.0759 -26.0495 -26.0495 -25.9889 -25.9889 -25.9641 -25.9641 -25.8708 -25.8708 -25.8528 -25.8528 -25.7957 -25.7957 -25.7777 -25.7777 4.1301 4.1301 4.1307 4.1307 6.6846 6.6846 6.6847 6.6847 7.7271 7.7271 7.7293 7.7293 8.4066 8.4066 8.4105 8.4105 9.4550 9.4550 9.4592 9.4592 10.0364 10.0364 10.0383 10.0383 10.3043 10.3043 10.3103 10.3103 10.7287 10.7287 10.7289 10.7289 10.9872 10.9872 10.9898 10.9898 11.3108 11.3108 11.3129 11.3129 12.9448 12.9448 12.9545 12.9545 13.1021 13.1021 13.1054 13.1054 13.3853 13.3853 13.3956 13.3956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 9917 PWs) bands (ev): -87.2730 -87.2730 -87.2722 -87.2722 -87.2676 -87.2676 -87.2672 -87.2672 -87.2623 -87.2623 -87.2623 -87.2623 -87.2058 -87.2058 -87.2046 -87.2046 -52.3909 -52.3909 -52.3746 -52.3746 -52.3574 -52.3574 -52.3411 -52.3411 -26.8259 -26.8259 -26.7971 -26.7971 -26.7690 -26.7690 -26.7300 -26.7300 -26.0781 -26.0781 -26.0311 -26.0311 -25.9987 -25.9987 -25.9428 -25.9428 -25.8894 -25.8894 -25.8451 -25.8451 -25.8020 -25.8020 -25.7782 -25.7782 4.2683 4.2683 5.3729 5.3729 5.5899 5.5899 6.7068 6.7068 6.8764 6.8764 7.7721 7.7721 8.1478 8.1478 8.2859 8.2859 9.6697 9.6697 9.8357 9.8357 9.9574 9.9574 9.9710 9.9710 10.5458 10.5458 10.5609 10.5609 10.8191 10.8191 11.0841 11.0841 11.1134 11.1134 11.3046 11.3046 11.4514 11.4514 11.5485 11.5485 11.9877 11.9877 12.3152 12.3152 12.9611 12.9611 13.0401 13.0401 13.1186 13.1186 13.5901 13.5901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.9595 0.9595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1538 ( 9936 PWs) bands (ev): -87.2729 -87.2729 -87.2723 -87.2723 -87.2676 -87.2676 -87.2673 -87.2673 -87.2623 -87.2623 -87.2623 -87.2623 -87.2056 -87.2056 -87.2048 -87.2048 -52.3892 -52.3892 -52.3784 -52.3784 -52.3536 -52.3536 -52.3428 -52.3428 -26.8233 -26.8233 -26.8042 -26.8042 -26.7605 -26.7605 -26.7340 -26.7340 -26.0776 -26.0776 -26.0363 -26.0363 -25.9915 -25.9915 -25.9458 -25.9458 -25.8857 -25.8857 -25.8490 -25.8490 -25.8024 -25.8024 -25.7773 -25.7773 4.3905 4.3905 5.2353 5.2353 5.5246 5.5246 6.4787 6.4787 7.2887 7.2887 7.5829 7.5829 8.1120 8.1120 8.7386 8.7386 9.4578 9.4578 9.7108 9.7108 9.7977 9.7977 10.0867 10.0867 10.5264 10.5264 10.6655 10.6655 10.8133 10.8133 11.0226 11.0226 11.0722 11.0722 11.1153 11.1153 11.2873 11.2873 11.7981 11.7981 12.1264 12.1264 12.3845 12.3845 12.8871 12.8871 13.0972 13.0972 13.1864 13.1864 13.4672 13.4672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9980 0.9980 0.9537 0.9537 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3075 ( 9936 PWs) bands (ev): -87.2726 -87.2726 -87.2726 -87.2726 -87.2675 -87.2675 -87.2675 -87.2675 -87.2623 -87.2623 -87.2623 -87.2623 -87.2052 -87.2052 -87.2052 -87.2052 -52.3846 -52.3846 -52.3846 -52.3846 -52.3474 -52.3474 -52.3474 -52.3474 -26.8179 -26.8179 -26.8127 -26.8127 -26.7494 -26.7494 -26.7419 -26.7419 -26.0769 -26.0769 -26.0406 -26.0406 -25.9842 -25.9842 -25.9501 -25.9501 -25.8805 -25.8805 -25.8543 -25.8543 -25.8026 -25.8026 -25.7765 -25.7765 4.7361 4.7361 4.7379 4.7379 5.9362 5.9362 5.9375 5.9375 7.6595 7.6595 7.6616 7.6616 8.3669 8.3669 8.3689 8.3689 9.5916 9.5916 9.5964 9.5964 9.9260 9.9260 9.9325 9.9325 10.5329 10.5329 10.5449 10.5449 10.9132 10.9132 10.9151 10.9151 11.0540 11.0540 11.0581 11.0581 11.4191 11.4191 11.4217 11.4217 12.5002 12.5002 12.5126 12.5126 13.0047 13.0047 13.0055 13.0055 13.2920 13.2920 13.2966 13.2966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 9928 PWs) bands (ev): -87.2730 -87.2730 -87.2722 -87.2722 -87.2676 -87.2676 -87.2672 -87.2672 -87.2623 -87.2623 -87.2623 -87.2623 -87.2058 -87.2058 -87.2046 -87.2046 -52.3909 -52.3909 -52.3746 -52.3746 -52.3574 -52.3574 -52.3411 -52.3411 -26.8261 -26.8261 -26.7984 -26.7984 -26.7677 -26.7677 -26.7297 -26.7297 -26.0824 -26.0824 -26.0345 -26.0345 -25.9874 -25.9874 -25.9361 -25.9361 -25.8944 -25.8944 -25.8576 -25.8576 -25.7987 -25.7987 -25.7744 -25.7744 4.1651 4.1651 5.5669 5.5669 5.7984 5.7984 6.5249 6.5249 6.7969 6.7969 7.6608 7.6608 7.8463 7.8463 8.4318 8.4318 9.5558 9.5558 9.9366 9.9366 10.0594 10.0594 10.4895 10.4895 10.6062 10.6062 10.6273 10.6273 10.6640 10.6640 10.9718 10.9718 11.0812 11.0812 11.1839 11.1839 11.2999 11.2999 11.6787 11.6787 11.9122 11.9122 12.5259 12.5259 12.8104 12.8104 12.8615 12.8615 13.3533 13.3533 13.4598 13.4598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.1174 0.1174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1538 ( 9940 PWs) bands (ev): -87.2729 -87.2729 -87.2723 -87.2723 -87.2676 -87.2676 -87.2673 -87.2673 -87.2623 -87.2623 -87.2623 -87.2623 -87.2056 -87.2056 -87.2048 -87.2048 -52.3892 -52.3892 -52.3784 -52.3784 -52.3536 -52.3536 -52.3428 -52.3428 -26.8237 -26.8237 -26.8046 -26.8046 -26.7601 -26.7601 -26.7334 -26.7334 -26.0832 -26.0832 -26.0345 -26.0345 -25.9860 -25.9860 -25.9365 -25.9365 -25.8934 -25.8934 -25.8577 -25.8577 -25.8020 -25.8020 -25.7725 -25.7725 4.2937 4.2937 5.1901 5.1901 5.9300 5.9300 6.5504 6.5504 7.1245 7.1245 7.4728 7.4728 7.6228 7.6228 8.9420 8.9420 9.2489 9.2489 9.8053 9.8053 10.1613 10.1613 10.3578 10.3578 10.7091 10.7091 10.7198 10.7198 10.7654 10.7654 10.8368 10.8368 11.0088 11.0088 11.0730 11.0730 11.2491 11.2491 11.7069 11.7069 12.2345 12.2345 12.5708 12.5708 12.6546 12.6546 12.8338 12.8338 13.2659 13.2659 13.4020 13.4020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3075 ( 9926 PWs) bands (ev): -87.2726 -87.2726 -87.2726 -87.2726 -87.2675 -87.2675 -87.2675 -87.2675 -87.2623 -87.2623 -87.2623 -87.2623 -87.2052 -87.2052 -87.2052 -87.2052 -52.3846 -52.3846 -52.3846 -52.3846 -52.3474 -52.3474 -52.3474 -52.3474 -26.8192 -26.8192 -26.8119 -26.8119 -26.7505 -26.7505 -26.7401 -26.7401 -26.0840 -26.0840 -26.0346 -26.0346 -25.9842 -25.9842 -25.9375 -25.9375 -25.8918 -25.8918 -25.8579 -25.8579 -25.8050 -25.8050 -25.7708 -25.7708 4.6583 4.6583 4.6605 4.6605 6.2854 6.2854 6.2876 6.2876 7.2175 7.2175 7.2207 7.2207 8.3305 8.3305 8.3338 8.3338 9.5677 9.5677 9.5767 9.5767 10.3765 10.3765 10.3774 10.3774 10.5543 10.5543 10.5598 10.5598 10.8574 10.8574 10.8627 10.8627 11.0096 11.0096 11.0122 11.0122 11.3944 11.3944 11.3958 11.3958 12.5276 12.5276 12.5419 12.5419 12.8499 12.8499 12.8525 12.8525 13.1357 13.1357 13.1412 13.1412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 9954 PWs) bands (ev): -87.2715 -87.2715 -87.2708 -87.2708 -87.2691 -87.2691 -87.2687 -87.2687 -87.2623 -87.2623 -87.2623 -87.2623 -87.2058 -87.2058 -87.2046 -87.2046 -52.3811 -52.3811 -52.3672 -52.3672 -52.3648 -52.3648 -52.3510 -52.3510 -26.8137 -26.8137 -26.7862 -26.7862 -26.7807 -26.7807 -26.7460 -26.7460 -26.0861 -26.0861 -26.0309 -26.0309 -25.9757 -25.9757 -25.9259 -25.9259 -25.9036 -25.9036 -25.8682 -25.8682 -25.7998 -25.7998 -25.7717 -25.7717 4.6427 4.6427 5.4426 5.4426 5.7499 5.7499 6.1623 6.1623 7.1222 7.1222 7.4038 7.4038 7.6907 7.6907 8.4169 8.4169 9.2320 9.2320 10.0590 10.0590 10.3934 10.3934 10.5360 10.5360 10.5696 10.5696 10.6926 10.6926 10.8901 10.8901 10.9287 10.9287 11.0485 11.0485 11.2541 11.2541 11.3473 11.3473 11.6833 11.6833 11.7294 11.7294 12.4106 12.4106 12.4928 12.4928 12.8495 12.8495 13.2790 13.2790 13.5662 13.5662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1538 ( 9945 PWs) bands (ev): -87.2714 -87.2714 -87.2709 -87.2709 -87.2691 -87.2691 -87.2688 -87.2688 -87.2623 -87.2623 -87.2623 -87.2623 -87.2056 -87.2056 -87.2048 -87.2048 -52.3800 -52.3800 -52.3719 -52.3719 -52.3602 -52.3602 -52.3521 -52.3521 -26.8126 -26.8126 -26.7924 -26.7924 -26.7737 -26.7737 -26.7479 -26.7479 -26.0867 -26.0867 -26.0313 -26.0313 -25.9749 -25.9749 -25.9231 -25.9231 -25.9047 -25.9047 -25.8684 -25.8684 -25.8034 -25.8034 -25.7696 -25.7696 4.7432 4.7432 5.4561 5.4561 5.6028 5.6028 6.2387 6.2387 6.9610 6.9610 7.3877 7.3877 7.5678 7.5678 8.9034 8.9034 9.4443 9.4443 9.4563 9.4563 10.4581 10.4581 10.4835 10.4835 10.6723 10.6723 10.7651 10.7651 10.9003 10.9003 10.9547 10.9547 11.0360 11.0360 11.1103 11.1103 11.3762 11.3762 11.8128 11.8128 12.0892 12.0892 12.2717 12.2717 12.4496 12.4496 12.7931 12.7931 12.8600 12.8600 13.4384 13.4384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9675 0.9675 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3075 ( 9926 PWs) bands (ev): -87.2711 -87.2711 -87.2711 -87.2711 -87.2690 -87.2690 -87.2690 -87.2690 -87.2623 -87.2623 -87.2623 -87.2623 -87.2052 -87.2052 -87.2052 -87.2052 -52.3767 -52.3767 -52.3767 -52.3767 -52.3554 -52.3554 -52.3554 -52.3554 -26.8111 -26.8111 -26.7962 -26.7962 -26.7688 -26.7688 -26.7502 -26.7502 -26.0874 -26.0874 -26.0317 -26.0317 -25.9740 -25.9740 -25.9203 -25.9203 -25.9057 -25.9057 -25.8686 -25.8686 -25.8066 -25.8066 -25.7678 -25.7678 5.0309 5.0309 5.0358 5.0358 6.0096 6.0096 6.0155 6.0155 6.9090 6.9090 6.9132 6.9132 8.4239 8.4239 8.4261 8.4261 9.5484 9.5484 9.5608 9.5608 10.3566 10.3566 10.3570 10.3570 10.8257 10.8257 10.8412 10.8412 10.9292 10.9292 10.9333 10.9333 10.9946 10.9946 10.9962 10.9962 11.6996 11.6996 11.7162 11.7162 12.0694 12.0694 12.0958 12.0958 12.6831 12.6831 12.6884 12.6884 12.8984 12.8984 12.9131 12.9131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1564 ev ! total energy = -817.88868729 Ry Harris-Foulkes estimate = -817.88868730 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -380.54976416 Ry hartree contribution = 187.54987707 Ry xc contribution = -127.30806251 Ry ewald contribution = -497.58040624 Ry smearing contrib. (-TS) = -0.00033145 Ry convergence has been achieved in 11 iterations Writing output data file Be2V.save init_run : 5.99s CPU 6.26s WALL ( 1 calls) electrons : 155.85s CPU 159.16s WALL ( 1 calls) Called by init_run: wfcinit : 5.35s CPU 5.47s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 133.87s CPU 135.03s WALL ( 11 calls) sum_band : 19.78s CPU 20.90s WALL ( 11 calls) v_of_rho : 0.21s CPU 0.22s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.20s CPU 0.20s WALL ( 12 calls) newd : 1.86s CPU 2.97s WALL ( 12 calls) mix_rho : 0.14s CPU 0.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.45s WALL ( 690 calls) cegterg : 128.53s CPU 129.53s WALL ( 330 calls) Called by sum_band: sum_band:bec : 1.92s CPU 1.88s WALL ( 330 calls) addusdens : 1.53s CPU 2.47s WALL ( 11 calls) Called by *egterg: h_psi : 79.76s CPU 80.44s WALL ( 1569 calls) s_psi : 6.73s CPU 6.80s WALL ( 1569 calls) g_psi : 0.22s CPU 0.21s WALL ( 1209 calls) cdiaghg : 27.86s CPU 28.33s WALL ( 1539 calls) cegterg:over : 6.28s CPU 6.18s WALL ( 1209 calls) cegterg:upda : 5.74s CPU 5.72s WALL ( 1209 calls) cegterg:last : 1.83s CPU 1.80s WALL ( 330 calls) cdiaghg:chol : 1.60s CPU 1.73s WALL ( 1539 calls) cdiaghg:inve : 1.30s CPU 1.27s WALL ( 1539 calls) cdiaghg:para : 2.14s CPU 2.26s WALL ( 3078 calls) Called by h_psi: h_psi:vloc : 66.03s CPU 66.72s WALL ( 1569 calls) h_psi:vnl : 13.47s CPU 13.42s WALL ( 1569 calls) add_vuspsi : 6.72s CPU 6.75s WALL ( 1569 calls) General routines calbec : 8.97s CPU 8.94s WALL ( 1899 calls) fft : 0.48s CPU 0.49s WALL ( 356 calls) ffts : 0.04s CPU 0.03s WALL ( 92 calls) fftw : 69.44s CPU 70.26s WALL ( 446556 calls) interpolate : 0.14s CPU 0.13s WALL ( 92 calls) Parallel routines fft_scatter : 24.39s CPU 24.44s WALL ( 447004 calls) PWSCF : 2m47.54s CPU 2m52.76s WALL This run was terminated on: 14:25:51 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=