Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:34:48 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 45 13 4 6853 1085 176 Max 46 14 5 6872 1130 192 Sum 1627 475 151 246859 39899 6627 bravais-lattice index = 14 lattice parameter (alat) = 6.0377 a.u. unit-cell volume = 890.0381 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 6.037675 celldm(2)= 1.000000 celldm(3)= 4.669484 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 4.669484 ) 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 0.214156 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 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 PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 S 6.00 32.06500 S( 1.00) V 13.00 50.94150 V( 1.00) Au 11.00 196.96660 Au( 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 ) ( -2.3347418 ) 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 ) ( 2.3347418 ) 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 ) ( -2.3347418 ) 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 ) ( -2.3347418 ) 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 ) ( 2.3347418 ) 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 ) ( 2.3347418 ) 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 ) ( 2.3347418 ) 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 ) ( -2.3347418 ) 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 ) ( 2.3347418 ) 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 ) ( 2.3347418 ) 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 ) ( -2.3347418 ) 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 ) ( -2.3347418 ) 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0000000 0.0000000 0.0713855), wk = 0.0055096 k( 3) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0165289 k( 4) = ( 0.0000000 0.1049728 0.0713855), wk = 0.0330579 k( 5) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0165289 k( 6) = ( 0.0000000 0.2099456 0.0713855), wk = 0.0330579 k( 7) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0165289 k( 8) = ( 0.0000000 0.3149183 0.0713855), wk = 0.0330579 k( 9) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0165289 k( 10) = ( 0.0000000 0.4198911 0.0713855), wk = 0.0330579 k( 11) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0165289 k( 12) = ( 0.0000000 0.5248639 0.0713855), wk = 0.0330579 k( 13) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0165289 k( 14) = ( 0.0909091 0.1574592 0.0713855), wk = 0.0330579 k( 15) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0330579 k( 16) = ( 0.0909091 0.2624319 0.0713855), wk = 0.0661157 k( 17) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0330579 k( 18) = ( 0.0909091 0.3674047 0.0713855), wk = 0.0661157 k( 19) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0330579 k( 20) = ( 0.0909091 0.4723775 0.0713855), wk = 0.0661157 k( 21) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0165289 k( 22) = ( 0.0909091 0.5773503 0.0713855), wk = 0.0330579 k( 23) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0165289 k( 24) = ( 0.1818182 0.3149183 0.0713855), wk = 0.0330579 k( 25) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0330579 k( 26) = ( 0.1818182 0.4198911 0.0713855), wk = 0.0661157 k( 27) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0330579 k( 28) = ( 0.1818182 0.5248639 0.0713855), wk = 0.0661157 k( 29) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0165289 k( 30) = ( 0.2727273 0.4723775 0.0713855), wk = 0.0330579 k( 31) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0165289 k( 32) = ( 0.2727273 0.5773503 0.0713855), wk = 0.0330579 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0055096 k( 3) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0165289 k( 4) = ( 0.0000000 0.0909091 0.3333333), wk = 0.0330579 k( 5) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0165289 k( 6) = ( 0.0000000 0.1818182 0.3333333), wk = 0.0330579 k( 7) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0165289 k( 8) = ( 0.0000000 0.2727273 0.3333333), wk = 0.0330579 k( 9) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0165289 k( 10) = ( 0.0000000 0.3636364 0.3333333), wk = 0.0330579 k( 11) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0165289 k( 12) = ( 0.0000000 0.4545455 0.3333333), wk = 0.0330579 k( 13) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0165289 k( 14) = ( 0.0909091 0.0909091 0.3333333), wk = 0.0330579 k( 15) = ( 0.0909091 0.1818182 0.0000000), wk = 0.0330579 k( 16) = ( 0.0909091 0.1818182 0.3333333), wk = 0.0661157 k( 17) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0330579 k( 18) = ( 0.0909091 0.2727273 0.3333333), wk = 0.0661157 k( 19) = ( 0.0909091 0.3636364 0.0000000), wk = 0.0330579 k( 20) = ( 0.0909091 0.3636364 0.3333333), wk = 0.0661157 k( 21) = ( 0.0909091 0.4545455 -0.0000000), wk = 0.0165289 k( 22) = ( 0.0909091 0.4545455 0.3333333), wk = 0.0330579 k( 23) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0165289 k( 24) = ( 0.1818182 0.1818182 0.3333333), wk = 0.0330579 k( 25) = ( 0.1818182 0.2727273 0.0000000), wk = 0.0330579 k( 26) = ( 0.1818182 0.2727273 0.3333333), wk = 0.0661157 k( 27) = ( 0.1818182 0.3636364 0.0000000), wk = 0.0330579 k( 28) = ( 0.1818182 0.3636364 0.3333333), wk = 0.0661157 k( 29) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0165289 k( 30) = ( 0.2727273 0.2727273 0.3333333), wk = 0.0330579 k( 31) = ( 0.2727273 0.3636364 -0.0000000), wk = 0.0165289 k( 32) = ( 0.2727273 0.3636364 0.3333333), wk = 0.0330579 Dense grid: 246859 G-vectors FFT dimensions: ( 50, 50, 240) Smooth grid: 39899 G-vectors FFT dimensions: ( 27, 27, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 300, 86) NL pseudopotentials 0.62 Mb ( 150, 272) Each V/rho on FFT grid 0.27 Mb ( 17500) Each G-vector array 0.05 Mb ( 6855) G-vector shells 0.03 Mb ( 3360) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.57 Mb ( 300, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.71 Mb ( 272, 2, 86) Arrays for rho mixing 2.14 Mb ( 17500, 8) Initial potential from superposition of free atoms starting charge 71.99784, renormalised to 72.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 52.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 14.6 secs total energy = -540.78889556 Ry Harris-Foulkes estimate = -545.72165767 Ry estimated scf accuracy < 5.63285051 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-03, avg # of iterations = 4.9 total cpu time spent up to now is 28.6 secs total energy = -536.92488547 Ry Harris-Foulkes estimate = -561.14685794 Ry estimated scf accuracy < 101.41102001 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-03, avg # of iterations = 6.3 total cpu time spent up to now is 43.2 secs total energy = -545.29932964 Ry Harris-Foulkes estimate = -545.71405382 Ry estimated scf accuracy < 2.70920762 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-03, avg # of iterations = 2.9 total cpu time spent up to now is 50.8 secs total energy = -545.37316478 Ry Harris-Foulkes estimate = -545.45157137 Ry estimated scf accuracy < 0.57329117 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-04, avg # of iterations = 5.4 total cpu time spent up to now is 60.1 secs total energy = -545.33575481 Ry Harris-Foulkes estimate = -545.42552491 Ry estimated scf accuracy < 0.36178921 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-04, avg # of iterations = 5.7 total cpu time spent up to now is 70.1 secs total energy = -545.40141453 Ry Harris-Foulkes estimate = -545.41016103 Ry estimated scf accuracy < 0.04354806 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-05, avg # of iterations = 4.4 total cpu time spent up to now is 79.9 secs total energy = -545.40619347 Ry Harris-Foulkes estimate = -545.40929879 Ry estimated scf accuracy < 0.00718326 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-06, avg # of iterations = 5.5 total cpu time spent up to now is 91.7 secs total energy = -545.40858033 Ry Harris-Foulkes estimate = -545.40991152 Ry estimated scf accuracy < 0.00746322 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-06, avg # of iterations = 2.0 total cpu time spent up to now is 98.7 secs total energy = -545.40877685 Ry Harris-Foulkes estimate = -545.40896875 Ry estimated scf accuracy < 0.00101753 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 4.0 total cpu time spent up to now is 107.4 secs total energy = -545.40898394 Ry Harris-Foulkes estimate = -545.40898584 Ry estimated scf accuracy < 0.00001491 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 4.7 total cpu time spent up to now is 120.0 secs total energy = -545.40900209 Ry Harris-Foulkes estimate = -545.40900451 Ry estimated scf accuracy < 0.00001119 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 1.0 total cpu time spent up to now is 126.5 secs total energy = -545.40900152 Ry Harris-Foulkes estimate = -545.40900252 Ry estimated scf accuracy < 0.00000307 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-09, avg # of iterations = 3.4 total cpu time spent up to now is 135.7 secs total energy = -545.40900225 Ry Harris-Foulkes estimate = -545.40900227 Ry estimated scf accuracy < 0.00000018 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-10, avg # of iterations = 3.9 total cpu time spent up to now is 144.8 secs total energy = -545.40900226 Ry Harris-Foulkes estimate = -545.40900229 Ry estimated scf accuracy < 0.00000015 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-10, avg # of iterations = 1.4 total cpu time spent up to now is 151.5 secs total energy = -545.40900226 Ry Harris-Foulkes estimate = -545.40900227 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-11, avg # of iterations = 3.7 total cpu time spent up to now is 160.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5055 PWs) bands (ev): -52.5675 -52.5675 -52.5675 -52.5675 -26.9550 -26.9550 -26.9550 -26.9550 -26.1319 -26.1319 -26.1319 -26.1319 -26.1234 -26.1234 -26.1234 -26.1234 -3.7919 -3.7919 -3.5795 -3.5795 -2.5797 -2.5797 -2.1725 -2.1725 3.1956 3.1956 4.8275 4.8275 5.5714 5.5714 5.7769 5.7769 5.7796 5.7796 6.9837 6.9837 6.9901 6.9901 7.6921 7.6921 7.7026 7.7026 8.2679 8.2679 8.4417 8.4417 8.5225 8.5225 8.5235 8.5235 8.5995 8.5995 8.8706 8.8706 8.8930 8.8930 9.1678 9.1678 9.3670 9.3670 9.9376 9.9376 9.9753 9.9753 9.9950 9.9950 10.2564 10.2564 10.3455 10.3455 11.7834 11.7834 13.6671 13.6671 13.7308 13.7308 13.9306 13.9306 13.9840 13.9840 14.0210 14.0210 14.0213 14.0213 14.3281 14.3283 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 0.9030 0.9030 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 0.0714 ( 5042 PWs) bands (ev): -52.5675 -52.5675 -52.5675 -52.5675 -26.9550 -26.9550 -26.9550 -26.9550 -26.1319 -26.1319 -26.1319 -26.1319 -26.1234 -26.1234 -26.1234 -26.1234 -3.7481 -3.7481 -3.6443 -3.6443 -2.4692 -2.4692 -2.2681 -2.2681 3.4481 3.4481 4.1248 4.1248 5.7770 5.7770 5.7771 5.7771 6.4606 6.4606 6.9853 6.9853 6.9885 6.9885 7.5529 7.5530 7.7154 7.7154 7.8998 7.8998 8.2993 8.2993 8.3812 8.3812 8.5226 8.5226 8.5232 8.5232 8.9355 8.9355 9.0094 9.0094 9.0807 9.0807 9.2331 9.2331 10.0208 10.0208 10.1098 10.1098 10.1494 10.1494 10.2769 10.2769 10.7248 10.7248 11.5012 11.5012 13.7018 13.7018 13.7656 13.7656 13.8021 13.8021 13.8670 13.8670 14.1322 14.1322 14.1944 14.1944 14.2729 14.2729 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 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 0.1050-0.0000 ( 5035 PWs) bands (ev): -52.5663 -52.5663 -52.5663 -52.5663 -26.9591 -26.9591 -26.9591 -26.9591 -26.1402 -26.1402 -26.1402 -26.1402 -26.1238 -26.1238 -26.1237 -26.1237 -3.6864 -3.6864 -3.4717 -3.4717 -2.5073 -2.5073 -2.1018 -2.1018 3.2882 3.2882 4.9188 4.9188 5.5848 5.5848 5.8968 5.8968 5.9244 5.9244 6.9805 6.9805 6.9843 6.9843 7.5903 7.5903 7.6130 7.6130 8.1667 8.1667 8.2498 8.2498 8.5139 8.5139 8.5476 8.5476 8.5831 8.5831 8.7371 8.7371 8.9421 8.9421 9.0239 9.0239 9.3642 9.3642 9.7054 9.7054 9.8067 9.8067 9.9899 9.9899 10.2047 10.2047 10.2103 10.2103 11.7397 11.7397 13.4894 13.4894 13.5556 13.5556 13.8335 13.8335 13.8528 13.8528 13.8762 13.8762 14.1084 14.1084 14.1443 14.1443 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 0.9957 0.9957 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 0.1050 0.0714 ( 5039 PWs) bands (ev): -52.5663 -52.5663 -52.5663 -52.5663 -26.9591 -26.9591 -26.9591 -26.9591 -26.1402 -26.1402 -26.1402 -26.1402 -26.1238 -26.1238 -26.1238 -26.1238 -3.6424 -3.6424 -3.5376 -3.5376 -2.3966 -2.3966 -2.1965 -2.1965 3.5383 3.5383 4.2097 4.2097 5.8925 5.8925 5.8968 5.8968 6.4848 6.4848 6.9757 6.9757 6.9909 6.9909 7.4473 7.4473 7.6487 7.6487 7.9109 7.9109 8.2026 8.2026 8.3334 8.3334 8.5455 8.5455 8.5481 8.5481 8.6861 8.6861 8.8991 8.8991 9.0265 9.0265 9.2221 9.2221 9.8107 9.8107 9.9384 9.9384 9.9692 9.9692 10.1197 10.1197 10.8117 10.8117 11.5031 11.5031 13.5213 13.5213 13.5528 13.5528 13.8535 13.8535 13.8684 13.8684 13.8796 13.8796 14.0189 14.0189 14.1627 14.1641 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 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 0.2099-0.0000 ( 5021 PWs) bands (ev): -52.5630 -52.5630 -52.5630 -52.5630 -26.9706 -26.9706 -26.9706 -26.9706 -26.1630 -26.1630 -26.1630 -26.1630 -26.1235 -26.1235 -26.1235 -26.1235 -3.3879 -3.3879 -3.1659 -3.1659 -2.3028 -2.3028 -1.9004 -1.9004 3.5327 3.5327 5.1553 5.1553 5.5949 5.5949 6.1663 6.1663 6.2934 6.2934 6.8614 6.8614 6.8939 6.8939 7.3445 7.3445 7.3817 7.3817 7.8561 7.8561 7.9203 7.9203 8.0145 8.0145 8.5356 8.5356 8.6842 8.6842 8.7201 8.7201 8.7548 8.7548 9.0973 9.0973 9.2342 9.2342 9.4176 9.4176 9.5138 9.5138 9.6204 9.6204 9.8630 9.8630 10.4171 10.4171 11.5449 11.5449 12.6954 12.6954 13.3604 13.3604 13.5826 13.5826 13.7514 13.7514 13.7667 13.7667 13.8913 13.8913 14.1854 14.1854 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 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 0.2099 0.0714 ( 5016 PWs) bands (ev): -52.5630 -52.5630 -52.5630 -52.5630 -26.9706 -26.9706 -26.9706 -26.9706 -26.1630 -26.1630 -26.1630 -26.1630 -26.1235 -26.1235 -26.1235 -26.1235 -3.3432 -3.3432 -3.2354 -3.2354 -2.1908 -2.1908 -1.9929 -1.9929 3.7752 3.7752 4.4282 4.4282 6.0979 6.0979 6.1614 6.1614 6.5421 6.5421 6.8138 6.8138 7.0070 7.0070 7.2917 7.2917 7.4353 7.4353 7.8117 7.8117 7.9274 7.9274 7.9846 7.9846 8.3196 8.3196 8.4408 8.4408 8.7029 8.7029 8.7105 8.7105 9.1474 9.1474 9.2717 9.2717 9.3053 9.3053 9.5080 9.5080 9.6604 9.6604 9.8037 9.8037 10.9211 10.9211 11.4047 11.4047 12.8428 12.8428 13.1810 13.1810 13.6366 13.6366 13.7591 13.7591 13.7629 13.7629 13.7859 13.7859 14.2983 14.2983 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 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 0.3149-0.0000 ( 4998 PWs) bands (ev): -52.5587 -52.5587 -52.5587 -52.5587 -26.9866 -26.9866 -26.9866 -26.9866 -26.1923 -26.1923 -26.1923 -26.1923 -26.1227 -26.1227 -26.1227 -26.1227 -2.9545 -2.9545 -2.7196 -2.7196 -2.0073 -2.0073 -1.6056 -1.6056 3.8400 3.8400 5.3564 5.3564 5.6251 5.6251 6.1862 6.1862 6.3946 6.3946 6.4688 6.4688 6.5575 6.5575 6.7689 6.7689 7.2432 7.2432 7.6897 7.6897 7.7693 7.7693 7.8972 7.8972 8.0906 8.0906 8.5961 8.5961 8.9011 8.9011 8.9720 8.9720 9.0460 9.0460 9.0965 9.0965 9.2351 9.2351 9.2951 9.2951 9.5599 9.5599 9.7567 9.7567 10.6716 10.6716 11.1947 11.1947 12.1944 12.1944 13.2606 13.2606 13.3125 13.3125 13.5509 13.5509 13.5937 13.5937 14.0270 14.0270 14.4873 14.4873 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 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 0.3149 0.0714 ( 5002 PWs) bands (ev): -52.5587 -52.5587 -52.5587 -52.5587 -26.9866 -26.9866 -26.9866 -26.9866 -26.1923 -26.1923 -26.1923 -26.1923 -26.1227 -26.1227 -26.1227 -26.1227 -2.9089 -2.9089 -2.7959 -2.7959 -1.8915 -1.8915 -1.6953 -1.6953 4.0699 4.0699 4.6846 4.6846 5.9369 5.9369 6.0939 6.0939 6.4872 6.4872 6.5061 6.5061 6.8652 6.8652 6.9763 6.9763 7.1155 7.1155 7.6513 7.6513 7.7715 7.7715 7.8209 7.8209 8.1295 8.1295 8.3834 8.3834 8.8573 8.8573 8.9407 8.9407 9.0140 9.0140 9.0629 9.0629 9.1870 9.1870 9.2368 9.2368 9.6282 9.6282 9.7208 9.7208 10.9323 10.9323 11.1454 11.1454 12.4229 12.4229 12.9295 12.9295 13.3587 13.3587 13.4764 13.4764 13.7762 13.7762 13.9538 13.9538 14.5904 14.5904 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 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 0.4199-0.0000 ( 4994 PWs) bands (ev): -52.5548 -52.5548 -52.5548 -52.5548 -27.0021 -27.0021 -27.0021 -27.0021 -26.2183 -26.2183 -26.2183 -26.2183 -26.1216 -26.1216 -26.1216 -26.1216 -2.4977 -2.4977 -2.2443 -2.2443 -1.6995 -1.6995 -1.2926 -1.2926 4.0986 4.0986 5.1441 5.1441 5.5323 5.5323 5.6272 5.6272 5.9612 5.9612 6.2014 6.2014 6.4870 6.4870 6.5267 6.5267 6.7136 6.7136 7.4687 7.4687 7.5835 7.5835 7.8970 7.8970 8.2817 8.2817 8.6348 8.6348 8.8169 8.8169 9.0333 9.0333 9.1545 9.1545 9.2702 9.2702 9.4200 9.4200 9.5928 9.5928 9.8285 9.8285 10.0320 10.0320 10.6547 10.6547 11.0005 11.0005 12.3510 12.3510 13.1548 13.1548 13.2238 13.2238 13.3212 13.3212 13.5460 13.5460 14.3914 14.3914 14.5872 14.5872 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 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 0.4199 0.0714 ( 4979 PWs) bands (ev): -52.5548 -52.5548 -52.5547 -52.5547 -27.0021 -27.0021 -27.0021 -27.0021 -26.2183 -26.2183 -26.2183 -26.2183 -26.1216 -26.1216 -26.1216 -26.1216 -2.4511 -2.4511 -2.3315 -2.3315 -1.5759 -1.5759 -1.3797 -1.3797 4.3127 4.3127 4.8565 4.8565 5.3536 5.3536 5.4633 5.4633 6.1066 6.1066 6.3813 6.3813 6.5318 6.5318 6.5642 6.5642 6.9706 6.9706 7.4798 7.4798 7.6293 7.6293 7.8391 7.8391 8.2018 8.2018 8.4435 8.4435 8.7381 8.7381 8.9465 8.9465 9.1578 9.1578 9.2071 9.2071 9.5548 9.5548 9.7327 9.7327 9.7560 9.7560 9.9517 9.9517 10.8122 10.8122 10.9615 10.9615 12.5302 12.5302 12.9295 12.9295 13.1881 13.1881 13.2634 13.2634 13.7899 13.7899 14.1060 14.1060 14.7799 14.7799 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 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 0.5249-0.0000 ( 4986 PWs) bands (ev): -52.5524 -52.5524 -52.5524 -52.5524 -27.0117 -27.0117 -27.0117 -27.0117 -26.2333 -26.2333 -26.2333 -26.2333 -26.1209 -26.1209 -26.1209 -26.1209 -2.1882 -2.1882 -1.9183 -1.9183 -1.4946 -1.4946 -1.0801 -1.0801 4.2211 4.2211 4.7809 4.7809 5.1421 5.1421 5.2714 5.2714 5.8093 5.8093 6.1688 6.1688 6.3170 6.3170 6.4520 6.4520 6.5026 6.5026 7.3495 7.3495 7.4758 7.4758 7.8230 7.8230 8.2090 8.2090 8.4688 8.4688 8.8447 8.8447 9.0660 9.0660 9.3993 9.3993 9.4589 9.4589 9.5214 9.5214 9.9486 9.9486 10.1350 10.1350 10.7004 10.7004 10.9294 10.9294 11.2211 11.2211 12.7219 12.7219 13.0936 13.0936 13.1131 13.1131 13.1945 13.1945 13.5134 13.5134 13.8128 13.8128 14.3971 14.3971 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 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 0.5249 0.0714 ( 4990 PWs) bands (ev): -52.5524 -52.5524 -52.5524 -52.5524 -27.0117 -27.0117 -27.0117 -27.0117 -26.2333 -26.2333 -26.2333 -26.2333 -26.1209 -26.1209 -26.1209 -26.1209 -2.1410 -2.1410 -2.0166 -2.0166 -1.3619 -1.3619 -1.1653 -1.1653 4.4177 4.4177 4.7875 4.7875 4.9751 4.9751 5.0669 5.0669 5.7465 5.7465 6.0243 6.0243 6.4529 6.4529 6.4540 6.4540 6.9699 6.9699 7.3631 7.3631 7.5390 7.5390 7.7696 7.7696 8.1508 8.1508 8.4105 8.4105 8.5996 8.5996 8.8722 8.8722 9.4219 9.4219 9.4381 9.4381 9.7529 9.7529 10.0148 10.0148 10.2267 10.2267 10.5474 10.5474 11.0408 11.0408 11.1723 11.1723 12.7966 12.7966 12.9729 12.9729 13.1291 13.1291 13.1684 13.1684 13.6113 13.6113 13.7475 13.7475 14.5333 14.5333 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 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 = 0.0909 0.1575-0.0000 ( 5021 PWs) bands (ev): -52.5641 -52.5641 -52.5640 -52.5640 -26.9675 -26.9675 -26.9664 -26.9664 -26.1565 -26.1565 -26.1549 -26.1549 -26.1241 -26.1241 -26.1236 -26.1236 -3.4842 -3.4842 -3.2648 -3.2648 -2.3687 -2.3687 -1.9655 -1.9655 3.4568 3.4568 5.0838 5.0838 5.5933 5.5933 6.0983 6.0983 6.1946 6.1946 6.9252 6.9252 6.9468 6.9468 7.4134 7.4134 7.4408 7.4408 7.9897 7.9897 8.0403 8.0403 8.0814 8.0814 8.5833 8.5833 8.6245 8.6245 8.7814 8.7814 8.7917 8.7917 9.0252 9.0252 9.2560 9.2560 9.4461 9.4461 9.5232 9.5232 9.8088 9.8088 9.9800 9.9800 10.3480 10.3480 11.6210 11.6210 12.9026 12.9026 13.3746 13.3746 13.6418 13.6418 13.7270 13.7270 13.8593 13.8593 13.9414 13.9414 14.1355 14.1355 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 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 = 0.0909 0.1575 0.0714 ( 5027 PWs) bands (ev): -52.5641 -52.5641 -52.5641 -52.5641 -26.9675 -26.9675 -26.9664 -26.9664 -26.1565 -26.1565 -26.1549 -26.1549 -26.1241 -26.1241 -26.1236 -26.1236 -3.4398 -3.4398 -3.3330 -3.3330 -2.2573 -2.2573 -2.0587 -2.0587 3.7019 3.7019 4.3615 4.3615 6.0585 6.0585 6.0960 6.0960 6.5384 6.5384 6.8976 6.8976 6.9951 6.9951 7.3157 7.3157 7.5034 7.5034 7.8738 7.8738 8.0136 8.0136 8.1373 8.1373 8.3391 8.3391 8.5094 8.5094 8.6690 8.6690 8.6963 8.6963 9.0868 9.0868 9.2522 9.2522 9.4173 9.4173 9.6218 9.6218 9.7566 9.7566 9.9048 9.9048 10.9093 10.9093 11.4559 11.4559 13.0238 13.0238 13.2748 13.2748 13.6923 13.6923 13.7325 13.7325 13.7930 13.7930 13.8328 13.8328 14.2301 14.2301 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 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 = 0.0909 0.2624-0.0000 ( 4994 PWs) bands (ev): -52.5603 -52.5603 -52.5602 -52.5602 -26.9821 -26.9821 -26.9792 -26.9792 -26.1834 -26.1834 -26.1792 -26.1792 -26.1243 -26.1243 -26.1233 -26.1233 -3.1169 -3.1169 -2.8873 -2.8873 -2.1172 -2.1172 -1.7159 -1.7159 3.7331 3.7331 5.3193 5.3193 5.6130 5.6130 6.2766 6.2766 6.5122 6.5122 6.6740 6.6740 6.6874 6.6874 7.0630 7.0630 7.2743 7.2743 7.6636 7.6636 7.7553 7.7553 7.8697 7.8697 8.2850 8.2850 8.4953 8.4953 8.6637 8.6637 8.8299 8.8299 9.0639 9.0639 9.1199 9.1199 9.2086 9.2086 9.5059 9.5059 9.5931 9.5931 9.6941 9.6941 10.6365 10.6365 11.3647 11.3647 12.2527 12.2527 13.2311 13.2311 13.3673 13.3673 13.5884 13.5884 13.6668 13.6668 13.7929 13.7929 14.4861 14.4862 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 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 = 0.0909 0.2624 0.0714 ( 4993 PWs) bands (ev): -52.5603 -52.5603 -52.5602 -52.5602 -26.9821 -26.9821 -26.9792 -26.9792 -26.1834 -26.1834 -26.1792 -26.1792 -26.1243 -26.1243 -26.1233 -26.1233 -3.0717 -3.0717 -2.9607 -2.9607 -2.0032 -2.0032 -1.8066 -1.8066 3.9681 3.9681 4.5994 4.5994 6.0880 6.0880 6.2394 6.2394 6.5862 6.5862 6.6373 6.6373 7.0055 7.0055 7.1319 7.1319 7.2484 7.2484 7.6155 7.6155 7.7624 7.7624 7.8639 7.8639 8.1202 8.1202 8.2724 8.2724 8.7194 8.7194 8.8235 8.8235 9.0176 9.0176 9.1065 9.1065 9.2000 9.2000 9.3420 9.3420 9.6121 9.6121 9.6890 9.6890 10.9887 10.9887 11.2871 11.2871 12.4737 12.4737 12.9606 12.9606 13.4151 13.4151 13.5257 13.5257 13.7319 13.7319 13.7897 13.7897 14.5127 14.5127 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 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 = 0.0909 0.3674-0.0000 ( 4986 PWs) bands (ev): -52.5561 -52.5561 -52.5561 -52.5561 -26.9988 -26.9988 -26.9938 -26.9938 -26.2119 -26.2119 -26.2049 -26.2049 -26.1242 -26.1242 -26.1226 -26.1226 -2.6667 -2.6667 -2.4210 -2.4210 -1.8109 -1.8109 -1.4068 -1.4068 4.0162 4.0162 5.3251 5.3251 5.6481 5.6481 5.9614 5.9614 6.1717 6.1717 6.2594 6.2594 6.6074 6.6074 6.6698 6.6698 7.0046 7.0046 7.4961 7.4961 7.5913 7.5913 7.9227 7.9227 8.0991 8.0991 8.3963 8.3963 8.5935 8.5935 8.8253 8.8253 9.1009 9.1009 9.1962 9.1962 9.2823 9.2823 9.5194 9.5194 9.6670 9.6670 9.7733 9.7733 10.8830 10.8830 11.1119 11.1119 12.0551 12.0551 13.1790 13.1790 13.2338 13.2338 13.3880 13.3880 13.5481 13.5481 14.0914 14.0914 14.6974 14.6974 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 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 = 0.0909 0.3674 0.0714 ( 4989 PWs) bands (ev): -52.5561 -52.5561 -52.5561 -52.5561 -26.9988 -26.9988 -26.9938 -26.9938 -26.2119 -26.2119 -26.2049 -26.2049 -26.1242 -26.1242 -26.1226 -26.1226 -2.6204 -2.6204 -2.5035 -2.5035 -1.6909 -1.6909 -1.4949 -1.4949 4.2370 4.2370 4.8171 4.8171 5.6678 5.6678 5.8029 5.8029 6.3574 6.3574 6.5191 6.5191 6.6922 6.6922 6.8132 6.8132 7.0062 7.0062 7.5132 7.5132 7.6123 7.6123 7.8144 7.8144 8.1173 8.1173 8.3232 8.3232 8.5977 8.5977 8.6907 8.6907 8.9876 8.9876 9.0374 9.0374 9.4226 9.4226 9.5312 9.5312 9.6747 9.6747 9.7523 9.7523 11.0090 11.0090 11.0986 11.0986 12.3064 12.3064 12.8310 12.8310 13.2663 13.2663 13.3426 13.3426 13.7711 13.7711 14.0044 14.0044 14.6652 14.6652 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 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 = 0.0909 0.4724-0.0000 ( 4999 PWs) bands (ev): -52.5530 -52.5530 -52.5530 -52.5530 -27.0120 -27.0120 -27.0055 -27.0055 -26.2332 -26.2332 -26.2239 -26.2239 -26.1239 -26.1239 -26.1219 -26.1219 -2.2731 -2.2731 -2.0088 -2.0088 -1.5466 -1.5466 -1.1347 -1.1347 4.2073 4.2073 4.9895 4.9895 5.4109 5.4109 5.4418 5.4418 5.8453 5.8453 6.2707 6.2707 6.3651 6.3651 6.5467 6.5467 6.6183 6.6183 7.3484 7.3484 7.4309 7.4309 7.8108 7.8108 8.0394 8.0394 8.5024 8.5024 8.8658 8.8658 8.8999 8.8999 9.0619 9.0619 9.1358 9.1358 9.3167 9.3167 9.7205 9.7205 9.9752 9.9752 10.5549 10.5549 10.9006 10.9006 11.2085 11.2085 12.4518 12.4518 13.1868 13.1868 13.2127 13.2127 13.2667 13.2667 13.5194 13.5194 14.3648 14.3648 14.4320 14.4320 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 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 = 0.0909 0.4724 0.0714 ( 4985 PWs) bands (ev): -52.5530 -52.5530 -52.5530 -52.5530 -27.0120 -27.0120 -27.0055 -27.0055 -26.2332 -26.2332 -26.2239 -26.2239 -26.1239 -26.1239 -26.1219 -26.1219 -2.2261 -2.2261 -2.1032 -2.1032 -1.4171 -1.4171 -1.2205 -1.2205 4.4131 4.4131 4.8944 4.8944 5.1783 5.1783 5.2534 5.2534 5.9122 5.9122 6.2036 6.2036 6.5418 6.5418 6.5485 6.5485 6.9860 6.9860 7.3401 7.3401 7.4897 7.4897 7.7460 7.7460 8.0815 8.0815 8.3677 8.3677 8.6268 8.6268 8.7575 8.7575 9.0699 9.0699 9.1370 9.1370 9.4645 9.4645 9.6479 9.6479 10.1827 10.1827 10.4383 10.4383 11.0223 11.0223 11.1624 11.1624 12.5906 12.5906 12.9182 12.9182 13.2253 13.2253 13.2616 13.2616 13.7451 13.7451 14.0621 14.0621 14.6547 14.6547 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 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 = 0.0909 0.5774-0.0000 ( 4994 PWs) bands (ev): -52.5518 -52.5518 -52.5518 -52.5518 -27.0171 -27.0171 -27.0100 -27.0100 -26.2410 -26.2410 -26.2309 -26.2309 -26.1238 -26.1238 -26.1216 -26.1216 -2.1114 -2.1114 -1.8377 -1.8377 -1.4393 -1.4393 -1.0226 -1.0226 4.2626 4.2626 4.8004 4.8004 5.1779 5.1779 5.2777 5.2777 5.7974 5.7974 6.1259 6.1259 6.3466 6.3466 6.5063 6.5063 6.5628 6.5628 7.2967 7.2967 7.3721 7.3721 7.7622 7.7622 7.9634 7.9634 8.5210 8.5210 8.8317 8.8317 8.9087 8.9087 9.0312 9.0312 9.2943 9.2943 9.4215 9.4215 9.7368 9.7368 10.1540 10.1540 11.0132 11.0132 11.1328 11.1328 11.3930 11.3930 12.9748 12.9748 13.0807 13.0807 13.1552 13.1552 13.3079 13.3079 13.4634 13.4634 13.7365 13.7365 14.2505 14.2505 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 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 = 0.0909 0.5774 0.0714 ( 4993 PWs) bands (ev): -52.5518 -52.5518 -52.5518 -52.5518 -27.0171 -27.0171 -27.0100 -27.0100 -26.2410 -26.2410 -26.2309 -26.2309 -26.1238 -26.1238 -26.1216 -26.1216 -2.0642 -2.0642 -1.9388 -1.9388 -1.3042 -1.3042 -1.1074 -1.1074 4.4583 4.4583 4.8133 4.8133 5.0044 5.0044 5.0854 5.0854 5.7314 5.7314 5.9951 5.9951 6.5011 6.5011 6.5052 6.5052 6.9870 6.9870 7.2778 7.2778 7.4453 7.4453 7.7003 7.7003 8.0347 8.0347 8.3896 8.3896 8.5502 8.5502 8.7169 8.7169 9.1881 9.1881 9.2775 9.2775 9.5027 9.5027 9.6641 9.6641 10.4380 10.4380 10.8175 10.8175 11.2527 11.2527 11.3574 11.3574 13.0219 13.0219 13.0990 13.0990 13.1293 13.1293 13.1896 13.1896 13.5684 13.5684 13.6895 13.6895 14.3647 14.3647 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 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 = 0.1818 0.3149-0.0000 ( 4999 PWs) bands (ev): -52.5566 -52.5566 -52.5566 -52.5566 -26.9974 -26.9974 -26.9906 -26.9906 -26.2090 -26.2090 -26.1990 -26.1990 -26.1261 -26.1261 -26.1238 -26.1238 -2.7289 -2.7289 -2.4861 -2.4861 -1.8514 -1.8514 -1.4481 -1.4481 3.9853 3.9853 5.3857 5.3857 5.6804 5.6804 6.1232 6.1232 6.3229 6.3229 6.3685 6.3685 6.7129 6.7129 6.8329 6.8329 7.1491 7.1491 7.4459 7.4459 7.5593 7.5593 7.8410 7.8410 8.0388 8.0388 8.1647 8.1647 8.2915 8.2915 8.6832 8.6832 8.9015 8.9015 9.2950 9.2950 9.3816 9.3816 9.4721 9.4721 9.5586 9.5586 9.7732 9.7732 11.0007 11.0007 11.2505 11.2505 11.8523 11.8523 13.1081 13.1081 13.2528 13.2528 13.4012 13.4012 13.5507 13.5507 13.9078 13.9078 14.7306 14.7306 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 0.0554 0.0554 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 = 0.1818 0.3149 0.0714 ( 4992 PWs) bands (ev): -52.5566 -52.5566 -52.5566 -52.5566 -26.9974 -26.9974 -26.9906 -26.9906 -26.2090 -26.2090 -26.1990 -26.1990 -26.1261 -26.1261 -26.1238 -26.1238 -2.6828 -2.6828 -2.5668 -2.5668 -1.7326 -1.7326 -1.5366 -1.5366 4.2086 4.2086 4.7999 4.7999 5.8347 5.8347 5.9840 5.9840 6.4836 6.4836 6.6101 6.6101 6.8586 6.8586 6.9838 6.9838 7.0505 7.0505 7.4742 7.4742 7.5649 7.5649 7.7546 7.7546 7.9979 7.9979 8.1459 8.1459 8.3570 8.3570 8.5188 8.5188 8.8782 8.8782 9.0753 9.0753 9.3505 9.3505 9.4316 9.4316 9.6773 9.6773 9.7768 9.7768 11.1177 11.1177 11.2203 11.2203 12.1675 12.1675 12.7623 12.7623 13.2908 13.2908 13.3611 13.3611 13.7171 13.7171 13.8714 13.8714 14.6550 14.6550 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 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 = 0.1818 0.4199-0.0000 ( 5003 PWs) bands (ev): -52.5533 -52.5533 -52.5533 -52.5533 -27.0117 -27.0117 -27.0013 -27.0013 -26.2320 -26.2320 -26.2167 -26.2167 -26.1279 -26.1279 -26.1243 -26.1243 -2.3291 -2.3291 -2.0688 -2.0688 -1.5779 -1.5779 -1.1678 -1.1678 4.2001 4.2001 5.2384 5.2384 5.6458 5.6458 5.7833 5.7833 5.9070 5.9070 6.3365 6.3365 6.5252 6.5252 6.6786 6.6786 6.8348 6.8348 7.2293 7.2293 7.3470 7.3470 7.7384 7.7384 7.9198 7.9198 8.1973 8.1973 8.3797 8.3797 8.5223 8.5223 8.7597 8.7597 9.1338 9.1338 9.2363 9.2363 9.3037 9.3037 9.9750 9.9750 10.4377 10.4377 11.2302 11.2302 11.3079 11.3079 12.0666 12.0666 13.1292 13.1292 13.2627 13.2627 13.3256 13.3256 13.4912 13.4912 14.1169 14.1169 14.7706 14.7706 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 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 = 0.1818 0.4199 0.0714 ( 5003 PWs) bands (ev): -52.5533 -52.5533 -52.5533 -52.5533 -27.0117 -27.0117 -27.0013 -27.0013 -26.2320 -26.2320 -26.2167 -26.2167 -26.1279 -26.1279 -26.1243 -26.1243 -2.2823 -2.2823 -2.1604 -2.1604 -1.4507 -1.4507 -1.2542 -1.2542 4.4106 4.4106 4.9434 4.9434 5.4736 5.4736 5.5855 5.5855 6.1348 6.1348 6.3895 6.3895 6.6728 6.6728 6.7189 6.7189 7.0409 7.0409 7.2216 7.2216 7.4101 7.4101 7.7023 7.7023 7.9530 7.9530 8.1739 8.1739 8.3178 8.3178 8.4669 8.4669 8.6439 8.6439 8.8950 8.8950 9.2319 9.2319 9.3283 9.3283 10.1816 10.1816 10.3783 10.3783 11.2591 11.2591 11.3031 11.3031 12.2974 12.2974 12.7789 12.7789 13.2864 13.2864 13.3161 13.3161 13.7377 13.7377 14.0170 14.0170 14.6729 14.6730 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 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 = 0.1818 0.5249-0.0000 ( 4980 PWs) bands (ev): -52.5513 -52.5513 -52.5513 -52.5513 -27.0204 -27.0204 -27.0077 -27.0077 -26.2456 -26.2456 -26.2272 -26.2272 -26.1290 -26.1290 -26.1245 -26.1245 -2.0653 -2.0653 -1.7907 -1.7907 -1.3982 -1.3982 -0.9805 -0.9805 4.3130 4.3130 5.0529 5.0529 5.4566 5.4566 5.5229 5.5229 5.7924 5.7924 6.1780 6.1780 6.3670 6.3670 6.6080 6.6080 6.6783 6.6783 7.1235 7.1235 7.2021 7.2021 7.6258 7.6258 7.7942 7.7942 8.1161 8.1161 8.4828 8.4828 8.7301 8.7301 8.8343 8.8343 8.9627 8.9627 9.1717 9.1717 9.2504 9.2504 10.2200 10.2200 10.9642 10.9642 11.3304 11.3304 11.5029 11.5029 12.8346 12.8346 13.0488 13.0488 13.2335 13.2335 13.4983 13.4983 13.6567 13.6567 14.1988 14.1988 14.3271 14.3271 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 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 = 0.1818 0.5249 0.0714 ( 4994 PWs) bands (ev): -52.5513 -52.5513 -52.5513 -52.5513 -27.0204 -27.0204 -27.0077 -27.0077 -26.2456 -26.2456 -26.2272 -26.2272 -26.1290 -26.1290 -26.1245 -26.1245 -2.0182 -2.0182 -1.8924 -1.8924 -1.2624 -1.2624 -1.0653 -1.0653 4.5152 4.5152 4.9793 4.9793 5.2413 5.2413 5.3068 5.3068 5.8692 5.8692 6.0967 6.0967 6.5403 6.5403 6.5799 6.5799 7.0193 7.0193 7.0946 7.0946 7.3087 7.3087 7.6529 7.6529 7.8028 7.8028 8.1637 8.1637 8.2912 8.2912 8.5097 8.5097 8.7730 8.7730 8.8927 8.8927 9.1728 9.1728 9.2787 9.2787 10.4999 10.4999 10.8351 10.8351 11.3911 11.3911 11.4759 11.4759 12.8975 12.8975 13.0099 13.0099 13.2492 13.2492 13.3467 13.3467 13.8221 13.8221 14.0336 14.0336 14.4520 14.4520 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 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 = 0.2727 0.4724-0.0000 ( 4989 PWs) bands (ev): -52.5512 -52.5512 -52.5511 -52.5511 -27.0214 -27.0214 -27.0067 -27.0067 -26.2471 -26.2471 -26.2252 -26.2252 -26.1317 -26.1317 -26.1260 -26.1260 -2.0511 -2.0511 -1.7767 -1.7767 -1.3831 -1.3831 -0.9652 -0.9652 4.3314 4.3314 5.2586 5.2586 5.6899 5.6899 5.7122 5.7122 5.8234 5.8234 6.1912 6.1912 6.4537 6.4537 6.4713 6.4713 6.7340 6.7340 6.9648 6.9648 7.1107 7.1107 7.4772 7.4772 7.7487 7.7487 7.9871 7.9871 8.2547 8.2547 8.5371 8.5371 8.7463 8.7463 8.8929 8.8929 9.0023 9.0023 9.1447 9.1447 10.2168 10.2168 10.8781 10.8781 11.4710 11.4710 11.5835 11.5835 12.6862 12.6862 12.9902 12.9902 13.1918 13.1918 13.4305 13.4305 13.7515 13.7515 14.1009 14.1009 14.6511 14.6511 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 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 = 0.2727 0.4724 0.0714 ( 4992 PWs) bands (ev): -52.5512 -52.5512 -52.5512 -52.5512 -27.0214 -27.0214 -27.0067 -27.0067 -26.2471 -26.2471 -26.2252 -26.2252 -26.1317 -26.1317 -26.1260 -26.1260 -2.0041 -2.0041 -1.8782 -1.8782 -1.2473 -1.2473 -1.0501 -1.0501 4.5355 4.5355 5.0411 5.0411 5.4634 5.4634 5.5523 5.5523 6.0035 6.0035 6.1363 6.1363 6.4312 6.4312 6.5791 6.5791 7.0104 7.0104 7.0523 7.0523 7.2286 7.2286 7.5329 7.5329 7.7018 7.7018 7.9985 7.9985 8.1798 8.1798 8.4070 8.4070 8.5903 8.5903 8.7353 8.7353 9.0045 9.0045 9.1719 9.1719 10.4859 10.4859 10.7809 10.7809 11.5012 11.5012 11.5708 11.5708 12.7716 12.7716 12.9304 12.9304 13.2130 13.2130 13.3099 13.3099 13.8743 13.8743 14.0355 14.0355 14.6548 14.6549 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 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 = 0.2727 0.5774-0.0000 ( 4986 PWs) bands (ev): -52.5503 -52.5503 -52.5503 -52.5503 -27.0249 -27.0249 -27.0086 -27.0086 -26.2528 -26.2528 -26.2283 -26.2283 -26.1332 -26.1332 -26.1268 -26.1268 -1.9423 -1.9423 -1.6618 -1.6618 -1.3061 -1.3061 -0.8841 -0.8841 4.3770 4.3770 5.3434 5.3434 5.6417 5.6417 5.7861 5.7861 5.9350 5.9350 5.9958 5.9958 6.2034 6.2034 6.5308 6.5308 6.6263 6.6263 6.8200 6.8200 6.9106 6.9106 7.3879 7.3879 7.7065 7.7065 7.9533 7.9533 8.3064 8.3064 8.6093 8.6093 8.6943 8.6943 8.8272 8.8272 8.9216 8.9216 9.1052 9.1052 10.2203 10.2203 10.9565 10.9565 11.6784 11.6784 11.7546 11.7546 12.7748 12.7748 12.7773 12.7773 13.5037 13.5037 13.8295 13.8295 13.9660 13.9660 13.9991 13.9991 14.4636 14.4636 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 0.9872 0.9872 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 = 0.2727 0.5774 0.0714 ( 4998 PWs) bands (ev): -52.5504 -52.5504 -52.5504 -52.5504 -27.0249 -27.0249 -27.0086 -27.0086 -26.2528 -26.2528 -26.2283 -26.2283 -26.1332 -26.1332 -26.1268 -26.1268 -1.8953 -1.8953 -1.7679 -1.7679 -1.1661 -1.1661 -0.9686 -0.9686 4.5802 4.5802 5.0904 5.0904 5.5271 5.5271 5.5985 5.5985 5.9946 5.9946 6.0451 6.0451 6.1981 6.1981 6.4299 6.4299 6.8953 6.8953 6.9340 6.9340 7.2053 7.2053 7.4175 7.4175 7.6923 7.6923 7.9100 7.9100 8.1796 8.1796 8.4323 8.4323 8.6494 8.6494 8.6723 8.6723 8.9388 8.9388 9.1206 9.1206 10.5088 10.5088 10.8416 10.8416 11.6930 11.6930 11.7523 11.7523 12.7751 12.7751 12.7773 12.7773 13.5747 13.5747 13.7464 13.7464 13.8806 13.8806 13.9457 13.9457 14.5750 14.5750 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 0.9999 0.9999 0.9891 0.9891 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 11.8137 ev ! total energy = -545.40900227 Ry Harris-Foulkes estimate = -545.40900227 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -165.84413428 Ry hartree contribution = 128.75249298 Ry xc contribution = -124.99759519 Ry ewald contribution = -383.31974968 Ry smearing contrib. (-TS) = -0.00001610 Ry convergence has been achieved in 16 iterations Writing output data file VAuS2.save init_run : 3.26s CPU 3.50s WALL ( 1 calls) electrons : 146.37s CPU 153.90s WALL ( 1 calls) Called by init_run: wfcinit : 2.48s CPU 2.52s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 120.62s CPU 122.16s WALL ( 16 calls) sum_band : 21.15s CPU 23.94s WALL ( 16 calls) v_of_rho : 0.22s CPU 0.21s WALL ( 17 calls) v_h : 0.02s CPU 0.02s WALL ( 17 calls) v_xc : 0.20s CPU 0.20s WALL ( 17 calls) newd : 4.40s CPU 7.57s WALL ( 17 calls) mix_rho : 0.12s CPU 0.13s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.46s WALL ( 1056 calls) cegterg : 114.52s CPU 115.85s WALL ( 512 calls) Called by sum_band: sum_band:bec : 4.72s CPU 4.68s WALL ( 512 calls) addusdens : 3.29s CPU 5.89s WALL ( 16 calls) Called by *egterg: h_psi : 61.61s CPU 62.52s WALL ( 2512 calls) s_psi : 10.02s CPU 10.02s WALL ( 2512 calls) g_psi : 0.14s CPU 0.14s WALL ( 1968 calls) cdiaghg : 32.61s CPU 33.01s WALL ( 2480 calls) cegterg:over : 4.44s CPU 4.53s WALL ( 1968 calls) cegterg:upda : 3.76s CPU 3.69s WALL ( 1968 calls) cegterg:last : 1.17s CPU 1.23s WALL ( 525 calls) cdiaghg:chol : 1.96s CPU 1.97s WALL ( 2480 calls) cdiaghg:inve : 1.27s CPU 1.37s WALL ( 2480 calls) cdiaghg:para : 2.65s CPU 2.53s WALL ( 4960 calls) Called by h_psi: h_psi:vloc : 46.38s CPU 47.27s WALL ( 2512 calls) h_psi:vnl : 15.00s CPU 15.06s WALL ( 2512 calls) add_vuspsi : 8.28s CPU 8.28s WALL ( 2512 calls) General routines calbec : 9.09s CPU 9.22s WALL ( 3024 calls) fft : 0.52s CPU 0.49s WALL ( 511 calls) ffts : 0.04s CPU 0.03s WALL ( 132 calls) fftw : 48.44s CPU 49.27s WALL ( 570568 calls) interpolate : 0.15s CPU 0.15s WALL ( 132 calls) Parallel routines fft_scatter : 17.20s CPU 17.68s WALL ( 571211 calls) PWSCF : 2m34.80s CPU 2m44.69s WALL This run was terminated on: 13:37:33 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=