Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:18:35 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 17 11 3 2101 1045 159 Max 18 12 4 2130 1069 169 Sum 1285 805 235 152591 76269 11721 bravais-lattice index = 14 lattice parameter (alat) = 7.6558 a.u. unit-cell volume = 1599.0114 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 7.655847 celldm(2)= 1.000000 celldm(3)= 4.114729 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 4.114729 ) 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 0.243029 ) 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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) F 7.00 18.99840 F( 1.00) Y 11.00 88.90590 Y( 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 ) ( -2.0573643 ) 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 ) ( 2.0573643 ) 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 ) ( -2.0573643 ) 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 ) ( -2.0573643 ) 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 ) ( 2.0573643 ) 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 ) ( 2.0573643 ) 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 ) ( 2.0573643 ) 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 ) ( -2.0573643 ) 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 ) ( 2.0573643 ) 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 ) ( 2.0573643 ) 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 ) ( -2.0573643 ) 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 ) ( -2.0573643 ) 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.0810098), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0810098), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0810098), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0810098), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0810098), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0810098), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0810098), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0810098), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0810098), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0810098), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0810098), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0810098), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0810098), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0810098), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0066667 k( 3) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1000000 0.3333333), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0400000 k( 7) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3000000 0.3333333), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0200000 k( 13) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1000000 0.3333333), wk = 0.0400000 k( 15) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2000000 0.3333333), wk = 0.0800000 k( 17) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.3000000 0.3333333), wk = 0.0800000 k( 19) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.4000000 0.3333333), wk = 0.0800000 k( 21) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0400000 k( 23) = ( 0.2000000 0.3000000 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.3000000 0.3333333), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0400000 k( 27) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.3000000 0.3333333), wk = 0.0400000 Dense grid: 152591 G-vectors FFT dimensions: ( 45, 45, 180) Smooth grid: 76269 G-vectors FFT dimensions: ( 36, 36, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 298, 116) NL pseudopotentials 0.75 Mb ( 149, 328) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2126) G-vector shells 0.01 Mb ( 1072) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.11 Mb ( 298, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.16 Mb ( 328, 2, 116) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 95.98360, renormalised to 96.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 54.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 19.2 secs total energy = -614.00592800 Ry Harris-Foulkes estimate = -614.94406759 Ry estimated scf accuracy < 1.31786151 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 3.9 total cpu time spent up to now is 35.1 secs total energy = -614.25749347 Ry Harris-Foulkes estimate = -614.96700681 Ry estimated scf accuracy < 1.46173867 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 3.0 total cpu time spent up to now is 47.4 secs total energy = -614.57948344 Ry Harris-Foulkes estimate = -614.59806756 Ry estimated scf accuracy < 0.04130772 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-05, avg # of iterations = 3.9 total cpu time spent up to now is 63.2 secs total energy = -614.59451746 Ry Harris-Foulkes estimate = -614.59737330 Ry estimated scf accuracy < 0.00829150 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-06, avg # of iterations = 3.4 total cpu time spent up to now is 76.8 secs total energy = -614.59587365 Ry Harris-Foulkes estimate = -614.59598623 Ry estimated scf accuracy < 0.00025001 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 3.6 total cpu time spent up to now is 91.1 secs total energy = -614.59592486 Ry Harris-Foulkes estimate = -614.59593896 Ry estimated scf accuracy < 0.00003515 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-08, avg # of iterations = 3.1 total cpu time spent up to now is 103.3 secs total energy = -614.59593233 Ry Harris-Foulkes estimate = -614.59593677 Ry estimated scf accuracy < 0.00001268 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 2.8 total cpu time spent up to now is 115.6 secs total energy = -614.59593513 Ry Harris-Foulkes estimate = -614.59593529 Ry estimated scf accuracy < 0.00000052 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-10, avg # of iterations = 3.5 total cpu time spent up to now is 130.5 secs total energy = -614.59593527 Ry Harris-Foulkes estimate = -614.59593531 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-11, avg # of iterations = 2.8 total cpu time spent up to now is 143.0 secs total energy = -614.59593528 Ry Harris-Foulkes estimate = -614.59593529 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-11, avg # of iterations = 2.5 total cpu time spent up to now is 154.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9581 PWs) bands (ev): -35.0670 -35.0670 -35.0670 -35.0670 -34.7821 -34.7821 -34.7821 -34.7821 -16.7049 -16.7049 -16.7047 -16.7047 -16.0046 -16.0046 -16.0040 -16.0040 -15.7488 -15.7488 -15.7484 -15.7484 -15.4471 -15.4471 -15.4471 -15.4471 -14.6056 -14.6056 -14.6031 -14.6031 -14.5194 -14.5194 -14.5194 -14.5194 -14.3537 -14.3537 -14.3503 -14.3503 -14.2609 -14.2609 -14.2609 -14.2609 -4.8673 -4.8673 -4.7626 -4.7626 -4.0732 -4.0732 -3.9318 -3.9318 0.3401 0.3401 0.3401 0.3401 0.3633 0.3633 0.3634 0.3634 1.9553 1.9553 2.0258 2.0258 3.2964 3.2964 3.4069 3.4069 3.4074 3.4074 3.7044 3.7044 3.7081 3.7081 3.7978 3.7978 3.7997 3.7997 4.0759 4.0759 4.8412 4.8412 4.8731 4.8731 4.8885 4.8885 4.9200 4.9200 5.0889 5.0889 6.1372 6.1372 6.4303 6.4303 6.5033 6.5033 6.5598 6.5598 6.6338 6.6338 10.0984 10.0984 10.0995 10.0995 10.1752 10.1752 10.1764 10.1764 10.1775 10.1775 10.7215 10.7215 10.8740 10.8740 10.9117 10.9117 11.3937 11.3937 11.4958 11.4958 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0810 ( 9551 PWs) bands (ev): -35.0670 -35.0670 -35.0670 -35.0670 -34.7821 -34.7821 -34.7821 -34.7821 -16.7048 -16.7048 -16.7048 -16.7048 -16.0045 -16.0045 -16.0041 -16.0041 -15.7487 -15.7487 -15.7485 -15.7485 -15.4470 -15.4470 -15.4470 -15.4470 -14.6050 -14.6050 -14.6037 -14.6037 -14.5194 -14.5194 -14.5194 -14.5194 -14.3528 -14.3528 -14.3511 -14.3511 -14.2609 -14.2609 -14.2609 -14.2609 -4.8441 -4.8441 -4.7923 -4.7923 -4.0345 -4.0345 -3.9642 -3.9642 0.3401 0.3401 0.3401 0.3401 0.3634 0.3634 0.3634 0.3634 1.9700 1.9700 2.0048 2.0048 3.4068 3.4068 3.4070 3.4070 3.4418 3.4418 3.7028 3.7028 3.7080 3.7080 3.7983 3.7983 3.7992 3.7992 3.8055 3.8055 4.8526 4.8526 4.8761 4.8761 4.8844 4.8844 4.9078 4.9078 5.4227 5.4227 5.9172 5.9172 6.4621 6.4621 6.5265 6.5265 6.5356 6.5356 6.6008 6.6008 10.1225 10.1225 10.1242 10.1242 10.1608 10.1608 10.1610 10.1610 10.3003 10.3003 10.5585 10.5585 10.9709 10.9709 11.0102 11.0103 11.2223 11.2223 11.2686 11.7000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 9595 PWs) bands (ev): -35.0650 -35.0650 -35.0650 -35.0650 -34.7811 -34.7811 -34.7811 -34.7811 -16.8385 -16.8385 -16.8385 -16.8385 -15.9223 -15.9223 -15.9214 -15.9214 -15.7536 -15.7536 -15.7530 -15.7530 -15.4842 -15.4842 -15.4842 -15.4842 -14.5936 -14.5936 -14.5915 -14.5915 -14.4428 -14.4428 -14.4422 -14.4422 -14.3554 -14.3554 -14.3519 -14.3519 -14.2737 -14.2737 -14.2736 -14.2736 -4.8022 -4.8022 -4.6959 -4.6959 -4.0894 -4.0894 -3.9494 -3.9494 0.4292 0.4292 0.4293 0.4293 0.5160 0.5160 0.5161 0.5161 1.9628 1.9628 2.0130 2.0130 3.3556 3.3556 3.3716 3.3716 3.3722 3.3722 3.5415 3.5415 3.5594 3.5594 3.7271 3.7271 3.7297 3.7297 4.1220 4.1220 4.5485 4.5485 4.7603 4.7603 4.8966 4.8966 4.9451 4.9451 5.4449 5.4449 6.1604 6.1604 6.2085 6.2085 6.2646 6.2646 6.3677 6.3677 6.4933 6.4933 10.0348 10.0348 10.0528 10.0528 10.2305 10.2305 10.3223 10.3223 10.3586 10.3586 10.8162 10.8162 10.8894 10.8894 10.9110 10.9111 11.3834 11.3835 11.4354 11.6490 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.0810 ( 9563 PWs) bands (ev): -35.0650 -35.0650 -35.0650 -35.0650 -34.7811 -34.7811 -34.7811 -34.7811 -16.8385 -16.8385 -16.8385 -16.8385 -15.9220 -15.9220 -15.9216 -15.9216 -15.7534 -15.7534 -15.7531 -15.7531 -15.4842 -15.4842 -15.4842 -15.4842 -14.5931 -14.5931 -14.5920 -14.5920 -14.4426 -14.4426 -14.4424 -14.4424 -14.3545 -14.3545 -14.3528 -14.3528 -14.2736 -14.2736 -14.2736 -14.2736 -4.7790 -4.7790 -4.7265 -4.7265 -4.0505 -4.0505 -3.9811 -3.9811 0.4292 0.4292 0.4293 0.4293 0.5161 0.5161 0.5161 0.5161 1.9736 1.9736 1.9985 1.9985 3.3717 3.3717 3.3719 3.3719 3.4701 3.4701 3.5386 3.5386 3.5765 3.5765 3.7265 3.7265 3.7296 3.7296 3.8453 3.8453 4.6850 4.6850 4.7512 4.7512 4.9082 4.9082 4.9325 4.9325 5.6362 5.6362 6.0108 6.0108 6.1965 6.1965 6.2435 6.2435 6.3988 6.3988 6.4615 6.4615 10.0340 10.0340 10.0554 10.0554 10.2660 10.2660 10.3292 10.3292 10.4520 10.4520 10.7077 10.7077 10.9354 10.9354 10.9958 10.9958 11.1741 11.1741 11.2433 11.2433 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 9591 PWs) bands (ev): -35.0598 -35.0598 -35.0598 -35.0598 -34.7784 -34.7784 -34.7784 -34.7784 -17.0797 -17.0797 -17.0797 -17.0797 -15.8224 -15.8224 -15.8211 -15.8211 -15.7662 -15.7662 -15.7651 -15.7651 -15.5831 -15.5831 -15.5830 -15.5830 -14.5937 -14.5937 -14.5925 -14.5925 -14.3645 -14.3645 -14.3633 -14.3633 -14.3012 -14.3012 -14.3011 -14.3011 -14.1944 -14.1944 -14.1941 -14.1941 -4.6314 -4.6314 -4.5204 -4.5204 -4.1288 -4.1288 -3.9923 -3.9923 0.6494 0.6494 0.6495 0.6495 0.9313 0.9313 0.9316 0.9316 1.9814 1.9814 1.9921 1.9921 3.0764 3.0764 3.0881 3.0881 3.2666 3.2666 3.2675 3.2675 3.5806 3.5806 3.6146 3.6146 3.6170 3.6170 4.2192 4.2192 4.2476 4.2476 4.6154 4.6154 4.9883 4.9883 5.0461 5.0461 5.5099 5.5099 5.5952 5.5952 5.7036 5.7036 6.1312 6.1312 6.2370 6.2370 6.3172 6.3172 9.7628 9.7628 9.8798 9.8798 10.4497 10.4497 10.5906 10.5906 10.7870 10.7870 10.8766 10.8766 10.9318 10.9318 11.1958 11.1958 11.3680 11.3681 11.4463 11.4463 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0810 ( 9571 PWs) bands (ev): -35.0598 -35.0598 -35.0598 -35.0598 -34.7784 -34.7784 -34.7784 -34.7784 -17.0797 -17.0797 -17.0797 -17.0797 -15.8221 -15.8221 -15.8214 -15.8214 -15.7660 -15.7660 -15.7654 -15.7654 -15.5830 -15.5830 -15.5830 -15.5830 -14.5934 -14.5934 -14.5928 -14.5928 -14.3642 -14.3642 -14.3636 -14.3636 -14.3012 -14.3012 -14.3011 -14.3011 -14.1943 -14.1943 -14.1942 -14.1942 -4.6084 -4.6084 -4.5542 -4.5542 -4.0887 -4.0887 -4.0217 -4.0217 0.6494 0.6494 0.6495 0.6495 0.9314 0.9314 0.9315 0.9315 1.9838 1.9838 1.9892 1.9892 3.0804 3.0804 3.0861 3.0861 3.2665 3.2665 3.2669 3.2669 3.6147 3.6147 3.6148 3.6148 3.6772 3.6772 3.9274 3.9274 4.4657 4.4657 4.5820 4.5820 5.0019 5.0019 5.0307 5.0307 5.5142 5.5142 5.5391 5.5391 5.8901 5.8901 6.1602 6.1602 6.1635 6.1635 6.2322 6.2322 9.7823 9.7823 9.8384 9.8384 10.5158 10.5158 10.6653 10.6653 10.7357 10.7357 10.8996 10.8996 11.0573 11.0573 11.0913 11.0913 11.1527 11.1527 11.3015 11.3015 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.0000 ( 9563 PWs) bands (ev): -35.0534 -35.0534 -35.0534 -35.0534 -34.7751 -34.7751 -34.7751 -34.7751 -17.2881 -17.2881 -17.2881 -17.2881 -15.8253 -15.8253 -15.8252 -15.8252 -15.7842 -15.7842 -15.7836 -15.7836 -15.6626 -15.6626 -15.6621 -15.6621 -14.6007 -14.6007 -14.5999 -14.5999 -14.3898 -14.3898 -14.3890 -14.3890 -14.3190 -14.3190 -14.3187 -14.3187 -13.8741 -13.8741 -13.8740 -13.8740 -4.4336 -4.4336 -4.3160 -4.3160 -4.1559 -4.1559 -4.0234 -4.0234 0.9564 0.9564 0.9565 0.9565 1.3209 1.3209 1.3223 1.3223 1.9913 1.9913 2.0049 2.0049 2.7426 2.7426 2.7436 2.7436 3.1058 3.1058 3.1132 3.1132 3.4491 3.4491 3.4497 3.4497 3.7429 3.7429 4.1455 4.1455 4.1653 4.1653 4.5960 4.5960 4.8863 4.8863 5.0819 5.0819 5.1497 5.1497 5.2494 5.2494 5.6662 5.6662 5.9138 5.9138 6.0210 6.0210 6.1699 6.1699 9.4745 9.4745 9.6792 9.6792 10.5724 10.5724 10.9033 10.9033 10.9261 10.9261 11.0579 11.0579 11.2462 11.2462 11.3552 11.3552 11.4959 11.4959 11.6261 11.6262 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.0810 ( 9563 PWs) bands (ev): -35.0534 -35.0534 -35.0534 -35.0534 -34.7751 -34.7751 -34.7751 -34.7751 -17.2881 -17.2881 -17.2881 -17.2881 -15.8253 -15.8253 -15.8252 -15.8252 -15.7840 -15.7840 -15.7837 -15.7837 -15.6625 -15.6625 -15.6622 -15.6622 -14.6005 -14.6005 -14.6001 -14.6001 -14.3896 -14.3896 -14.3892 -14.3892 -14.3190 -14.3190 -14.3188 -14.3188 -13.8740 -13.8740 -13.8740 -13.8740 -4.4123 -4.4123 -4.3577 -4.3577 -4.1105 -4.1105 -4.0484 -4.0484 0.9564 0.9564 0.9565 0.9565 1.3212 1.3212 1.3219 1.3219 1.9947 1.9947 2.0015 2.0015 2.7429 2.7429 2.7434 2.7434 3.1072 3.1072 3.1108 3.1108 3.4492 3.4492 3.4495 3.4495 3.8085 3.8085 3.9705 3.9705 4.3253 4.3253 4.4914 4.4914 4.9863 4.9863 5.0982 5.0982 5.1257 5.1257 5.1537 5.1537 5.8187 5.8187 5.9470 5.9470 5.9884 5.9884 6.0731 6.0731 9.5148 9.5148 9.6148 9.6148 10.6426 10.6426 10.8085 10.8085 10.9853 10.9853 11.0559 11.0559 11.3151 11.3151 11.3538 11.3538 11.4148 11.4148 11.5306 11.5306 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 9531 PWs) bands (ev): -35.0482 -35.0482 -35.0482 -35.0482 -34.7725 -34.7725 -34.7725 -34.7725 -17.4202 -17.4202 -17.4202 -17.4202 -15.9132 -15.9132 -15.9131 -15.9131 -15.7997 -15.7997 -15.7988 -15.7988 -15.6688 -15.6688 -15.6681 -15.6681 -14.6073 -14.6073 -14.6060 -14.6060 -14.4188 -14.4188 -14.4171 -14.4171 -14.3235 -14.3235 -14.3233 -14.3233 -13.6145 -13.6145 -13.6144 -13.6144 -4.3457 -4.3457 -4.2231 -4.2231 -4.0977 -4.0977 -3.9658 -3.9658 1.2514 1.2514 1.2517 1.2517 1.3204 1.3204 1.3217 1.3217 2.0071 2.0071 2.0315 2.0315 2.8639 2.8639 2.8675 2.8675 2.9549 2.9549 2.9647 2.9647 3.2697 3.2697 3.2698 3.2698 3.6564 3.6564 3.9318 3.9318 4.2564 4.2564 4.6595 4.6595 4.7006 4.7006 5.1248 5.1248 5.2004 5.2004 5.2551 5.2551 5.4456 5.4456 5.7913 5.7913 5.8787 5.8787 5.9401 5.9401 9.2641 9.2641 9.5280 9.5280 10.6414 10.6414 10.9043 10.9043 11.1841 11.1841 11.2570 11.2570 11.3777 11.3777 11.5946 11.5946 11.6866 11.6866 11.7621 11.7621 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0810 ( 9546 PWs) bands (ev): -35.0482 -35.0482 -35.0482 -35.0482 -34.7725 -34.7725 -34.7725 -34.7725 -17.4202 -17.4202 -17.4202 -17.4202 -15.9132 -15.9132 -15.9131 -15.9131 -15.7995 -15.7995 -15.7990 -15.7990 -15.6687 -15.6687 -15.6683 -15.6683 -14.6070 -14.6070 -14.6063 -14.6063 -14.4184 -14.4184 -14.4175 -14.4175 -14.3235 -14.3235 -14.3233 -14.3233 -13.6145 -13.6145 -13.6144 -13.6144 -4.3243 -4.3243 -4.2686 -4.2686 -4.0499 -4.0499 -3.9895 -3.9895 1.2515 1.2515 1.2516 1.2516 1.3208 1.3208 1.3214 1.3214 2.0129 2.0129 2.0250 2.0250 2.8648 2.8648 2.8666 2.8666 2.9569 2.9569 2.9618 2.9618 3.2697 3.2697 3.2698 3.2698 3.7162 3.7162 3.8502 3.8502 4.3251 4.3251 4.4796 4.4796 4.8968 4.8968 5.1024 5.1024 5.1438 5.1438 5.1845 5.1845 5.6108 5.6108 5.7996 5.7996 5.8361 5.8361 5.8953 5.8953 9.3239 9.3239 9.4548 9.4548 10.6998 10.6998 10.8297 10.8297 11.1883 11.1884 11.2187 11.2187 11.4755 11.4755 11.6128 11.6128 11.6466 11.6466 11.7205 11.7205 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 9542 PWs) bands (ev): -35.0462 -35.0462 -35.0462 -35.0462 -34.7715 -34.7715 -34.7715 -34.7715 -17.4648 -17.4648 -17.4647 -17.4647 -15.9547 -15.9547 -15.9546 -15.9546 -15.8055 -15.8055 -15.8045 -15.8045 -15.6668 -15.6668 -15.6660 -15.6660 -14.6099 -14.6099 -14.6082 -14.6082 -14.4305 -14.4305 -14.4286 -14.4286 -14.3241 -14.3241 -14.3239 -14.3239 -13.5155 -13.5155 -13.5155 -13.5155 -4.3414 -4.3414 -4.2183 -4.2183 -4.0439 -4.0439 -3.9102 -3.9102 1.2374 1.2374 1.2384 1.2384 1.3831 1.3831 1.3835 1.3835 2.0071 2.0071 2.0538 2.0538 2.8807 2.8807 2.8913 2.8913 3.0216 3.0216 3.0316 3.0316 3.1828 3.1828 3.1829 3.1829 3.5659 3.5659 3.8219 3.8219 4.3417 4.3417 4.6599 4.6599 4.7786 4.7786 5.1296 5.1296 5.2105 5.2105 5.2885 5.2885 5.3058 5.3058 5.7430 5.7430 5.7895 5.7895 5.8905 5.8905 9.1893 9.1893 9.4712 9.4712 10.6581 10.6581 10.9143 10.9144 11.2294 11.2294 11.3900 11.3900 11.5125 11.5125 11.7037 11.7037 11.7428 11.7429 11.7933 11.7933 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0810 ( 9534 PWs) bands (ev): -35.0462 -35.0462 -35.0462 -35.0462 -34.7715 -34.7715 -34.7715 -34.7715 -17.4648 -17.4648 -17.4647 -17.4647 -15.9547 -15.9547 -15.9547 -15.9547 -15.8053 -15.8053 -15.8048 -15.8048 -15.6666 -15.6666 -15.6662 -15.6662 -14.6095 -14.6095 -14.6086 -14.6086 -14.4301 -14.4301 -14.4290 -14.4290 -14.3240 -14.3240 -14.3240 -14.3240 -13.5155 -13.5155 -13.5155 -13.5155 -4.3188 -4.3188 -4.2613 -4.2613 -3.9982 -3.9982 -3.9354 -3.9354 1.2376 1.2376 1.2382 1.2382 1.3832 1.3832 1.3834 1.3834 2.0180 2.0180 2.0413 2.0413 2.8830 2.8830 2.8882 2.8882 3.0249 3.0249 3.0298 3.0298 3.1828 3.1828 3.1828 3.1828 3.6242 3.6242 3.7510 3.7510 4.3926 4.3926 4.5237 4.5237 4.9307 4.9307 5.1123 5.1123 5.1506 5.1506 5.1919 5.1919 5.4993 5.4993 5.6862 5.6862 5.8013 5.8013 5.8601 5.8601 9.2564 9.2564 9.3968 9.3968 10.7150 10.7150 10.8418 10.8418 11.2468 11.2468 11.3157 11.3157 11.5639 11.5639 11.6361 11.6363 11.7580 11.7581 11.7831 11.7832 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 9613 PWs) bands (ev): -35.0614 -35.0614 -35.0614 -35.0614 -34.7792 -34.7792 -34.7792 -34.7792 -17.0121 -17.0121 -17.0112 -17.0112 -15.8682 -15.8682 -15.8614 -15.8614 -15.7625 -15.7625 -15.7619 -15.7619 -15.5394 -15.5394 -15.5327 -15.5327 -14.5750 -14.5750 -14.5734 -14.5734 -14.3605 -14.3605 -14.3592 -14.3592 -14.2951 -14.2951 -14.2943 -14.2943 -14.2875 -14.2875 -14.2868 -14.2868 -4.6836 -4.6836 -4.5742 -4.5742 -4.1177 -4.1177 -3.9802 -3.9802 0.5609 0.5609 0.5612 0.5612 0.8248 0.8248 0.8251 0.8251 1.9766 1.9766 1.9970 1.9970 3.1878 3.1878 3.2057 3.2057 3.3003 3.3003 3.3012 3.3012 3.5296 3.5296 3.6642 3.6642 3.6661 3.6661 4.1987 4.1987 4.3141 4.3141 4.6522 4.6522 4.9485 4.9485 4.9979 4.9979 5.6627 5.6627 5.7556 5.7556 5.7913 5.7913 6.1459 6.1459 6.2512 6.2512 6.3253 6.3253 10.0776 10.0776 10.1100 10.1100 10.1409 10.1409 10.2696 10.2696 10.7673 10.7673 10.8183 10.8183 10.8851 10.8851 11.1826 11.1826 11.3763 11.3763 11.4214 11.4214 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.0810 ( 9580 PWs) bands (ev): -35.0614 -35.0614 -35.0614 -35.0614 -34.7792 -34.7792 -34.7792 -34.7792 -17.0121 -17.0121 -17.0112 -17.0112 -15.8682 -15.8682 -15.8614 -15.8614 -15.7623 -15.7623 -15.7620 -15.7620 -15.5394 -15.5394 -15.5327 -15.5327 -14.5746 -14.5746 -14.5737 -14.5737 -14.3601 -14.3601 -14.3595 -14.3595 -14.2949 -14.2949 -14.2945 -14.2945 -14.2875 -14.2875 -14.2868 -14.2868 -4.6605 -4.6605 -4.6068 -4.6068 -4.0782 -4.0782 -4.0104 -4.0104 0.5609 0.5609 0.5612 0.5612 0.8248 0.8248 0.8251 0.8251 1.9812 1.9812 1.9913 1.9913 3.1951 3.1951 3.2032 3.2032 3.3005 3.3005 3.3009 3.3009 3.6292 3.6292 3.6643 3.6643 3.6674 3.6674 3.9067 3.9067 4.5168 4.5168 4.6259 4.6259 4.9601 4.9601 4.9848 4.9848 5.7002 5.7002 5.7397 5.7397 5.9051 5.9051 6.1476 6.1476 6.1953 6.1953 6.2457 6.2457 10.0428 10.0428 10.0770 10.0770 10.2375 10.2375 10.2791 10.2791 10.8114 10.8114 10.8680 10.8680 10.9674 10.9674 11.0832 11.0832 11.1963 11.1963 11.2265 11.2265 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0000 ( 9572 PWs) bands (ev): -35.0556 -35.0556 -35.0556 -35.0556 -34.7763 -34.7763 -34.7763 -34.7763 -17.2072 -17.2072 -17.2058 -17.2058 -15.9444 -15.9444 -15.9335 -15.9335 -15.7781 -15.7781 -15.7779 -15.7779 -15.5499 -15.5499 -15.5395 -15.5395 -14.5436 -14.5436 -14.5427 -14.5427 -14.3761 -14.3761 -14.3754 -14.3754 -14.3180 -14.3180 -14.3177 -14.3177 -14.0254 -14.0254 -14.0238 -14.0238 -4.4925 -4.4925 -4.3773 -4.3773 -4.1573 -4.1573 -4.0236 -4.0236 0.7570 0.7570 0.7576 0.7576 1.3167 1.3167 1.3172 1.3172 1.9932 1.9932 2.0017 2.0017 2.7577 2.7577 2.7611 2.7611 3.1614 3.1614 3.1617 3.1617 3.5672 3.5672 3.5679 3.5679 3.7277 3.7277 4.1524 4.1524 4.2546 4.2546 4.5737 4.5737 4.9728 4.9728 5.0039 5.0039 5.2423 5.2423 5.3894 5.3894 5.7261 5.7261 5.8811 5.8811 5.9820 5.9820 6.2570 6.2570 9.8276 9.8276 9.9652 9.9652 10.4262 10.4262 10.4351 10.4351 10.7978 10.7978 11.0003 11.0003 11.2419 11.2419 11.3368 11.3368 11.4293 11.4293 11.6027 11.6027 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.0810 ( 9558 PWs) bands (ev): -35.0556 -35.0556 -35.0556 -35.0556 -34.7763 -34.7763 -34.7763 -34.7763 -17.2072 -17.2072 -17.2058 -17.2058 -15.9444 -15.9444 -15.9334 -15.9334 -15.7781 -15.7781 -15.7779 -15.7779 -15.5499 -15.5499 -15.5395 -15.5395 -14.5435 -14.5435 -14.5428 -14.5428 -14.3759 -14.3759 -14.3756 -14.3756 -14.3180 -14.3180 -14.3178 -14.3178 -14.0254 -14.0254 -14.0238 -14.0238 -4.4706 -4.4706 -4.4158 -4.4158 -4.1142 -4.1142 -4.0502 -4.0502 0.7571 0.7571 0.7575 0.7575 1.3168 1.3168 1.3172 1.3172 1.9953 1.9953 1.9996 1.9996 2.7587 2.7587 2.7604 2.7604 3.1614 3.1614 3.1615 3.1615 3.5673 3.5673 3.5677 3.5677 3.7992 3.7992 3.9810 3.9810 4.3893 4.3893 4.5175 4.5175 4.9879 4.9879 5.0033 5.0033 5.2606 5.2606 5.3255 5.3255 5.8603 5.8603 5.9113 5.9113 5.9734 5.9734 6.1506 6.1506 9.8461 9.8461 9.9131 9.9131 10.4291 10.4291 10.4634 10.4634 10.8852 10.8852 10.9965 10.9965 11.2384 11.2384 11.2545 11.2545 11.3668 11.3668 11.5103 11.5103 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.0000 ( 9540 PWs) bands (ev): -35.0498 -35.0498 -35.0498 -35.0498 -34.7733 -34.7733 -34.7733 -34.7733 -17.3488 -17.3488 -17.3469 -17.3469 -16.0952 -16.0952 -16.0852 -16.0852 -15.7942 -15.7942 -15.7939 -15.7939 -15.5273 -15.5273 -15.5185 -15.5185 -14.5235 -14.5235 -14.5222 -14.5222 -14.4040 -14.4040 -14.4024 -14.4024 -14.3287 -14.3287 -14.3282 -14.3282 -13.7475 -13.7475 -13.7459 -13.7459 -4.3375 -4.3375 -4.2161 -4.2161 -4.1522 -4.1522 -4.0218 -4.0218 0.8918 0.8918 0.8927 0.8927 1.6590 1.6590 1.6597 1.6597 2.0220 2.0220 2.0340 2.0340 2.6405 2.6405 2.6418 2.6418 2.9841 2.9841 2.9884 2.9884 3.4588 3.4588 3.4592 3.4592 3.7904 3.7904 4.0993 4.0993 4.1819 4.1819 4.6156 4.6156 4.7020 4.7020 5.0806 5.0806 5.1268 5.1268 5.2553 5.2553 5.5942 5.5942 5.6961 5.6961 5.8013 5.8013 6.0390 6.0390 9.5627 9.5627 9.7836 9.7836 10.6113 10.6113 10.7966 10.7966 10.8128 10.8128 11.1262 11.1262 11.3529 11.3529 11.5653 11.5653 11.6025 11.6025 11.7852 11.7852 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.0810 ( 9553 PWs) bands (ev): -35.0498 -35.0498 -35.0498 -35.0498 -34.7733 -34.7733 -34.7733 -34.7733 -17.3488 -17.3488 -17.3469 -17.3469 -16.0952 -16.0952 -16.0852 -16.0852 -15.7941 -15.7941 -15.7939 -15.7939 -15.5273 -15.5273 -15.5185 -15.5185 -14.5232 -14.5232 -14.5225 -14.5225 -14.4036 -14.4036 -14.4027 -14.4027 -14.3286 -14.3286 -14.3283 -14.3283 -13.7475 -13.7475 -13.7459 -13.7459 -4.3184 -4.3184 -4.2665 -4.2665 -4.0995 -4.0995 -4.0431 -4.0431 0.8920 0.8920 0.8926 0.8926 1.6591 1.6591 1.6596 1.6596 2.0248 2.0248 2.0308 2.0308 2.6408 2.6408 2.6415 2.6415 2.9850 2.9850 2.9871 2.9871 3.4589 3.4589 3.4591 3.4591 3.8470 3.8470 3.9829 3.9829 4.2913 4.2913 4.4571 4.4571 4.8619 4.8619 5.0197 5.0197 5.1449 5.1449 5.1979 5.1979 5.6844 5.6844 5.7222 5.7222 5.8136 5.8136 5.9598 5.9598 9.6069 9.6069 9.7154 9.7154 10.6331 10.6331 10.7035 10.7035 10.9765 10.9765 11.1028 11.1028 11.3496 11.3496 11.4398 11.4398 11.6713 11.6713 11.7487 11.7487 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196-0.0000 ( 9523 PWs) bands (ev): -35.0462 -35.0462 -35.0462 -35.0462 -34.7715 -34.7715 -34.7715 -34.7715 -17.4190 -17.4190 -17.4168 -17.4168 -16.1987 -16.1987 -16.1892 -16.1892 -15.8044 -15.8044 -15.8040 -15.8040 -15.5142 -15.5142 -15.5064 -15.5064 -14.5157 -14.5157 -14.5132 -14.5132 -14.4244 -14.4244 -14.4214 -14.4214 -14.3313 -14.3313 -14.3311 -14.3311 -13.5720 -13.5720 -13.5705 -13.5705 -4.3137 -4.3137 -4.1897 -4.1897 -4.0728 -4.0728 -3.9403 -3.9403 0.8774 0.8774 0.8780 0.8780 1.7654 1.7654 1.7657 1.7657 2.0439 2.0439 2.0800 2.0800 2.7954 2.7954 2.7994 2.7994 2.8560 2.8560 2.8617 2.8617 3.4148 3.4148 3.4176 3.4176 3.6729 3.6729 3.9229 3.9229 4.3156 4.3156 4.6604 4.6604 4.6966 4.6966 5.0342 5.0342 5.1654 5.1654 5.2778 5.2778 5.5039 5.5039 5.6037 5.6037 5.6697 5.6697 5.8269 5.8269 9.4158 9.4158 9.6675 9.6675 10.6973 10.6973 10.8412 10.8412 11.2101 11.2101 11.2578 11.2578 11.3563 11.3563 11.5632 11.5632 11.6440 11.6440 11.7455 11.7455 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.0810 ( 9535 PWs) bands (ev): -35.0462 -35.0462 -35.0462 -35.0462 -34.7715 -34.7715 -34.7715 -34.7715 -17.4190 -17.4190 -17.4168 -17.4168 -16.1987 -16.1987 -16.1892 -16.1892 -15.8043 -15.8043 -15.8040 -15.8040 -15.5142 -15.5142 -15.5064 -15.5064 -14.5151 -14.5151 -14.5139 -14.5139 -14.4237 -14.4237 -14.4221 -14.4221 -14.3313 -14.3313 -14.3311 -14.3311 -13.5720 -13.5720 -13.5705 -13.5705 -4.2924 -4.2924 -4.2362 -4.2362 -4.0241 -4.0241 -3.9637 -3.9637 0.8775 0.8775 0.8779 0.8779 1.7654 1.7654 1.7657 1.7657 2.0524 2.0524 2.0704 2.0704 2.7964 2.7964 2.7985 2.7985 2.8573 2.8573 2.8601 2.8601 3.4158 3.4158 3.4172 3.4172 3.7285 3.7285 3.8518 3.8518 4.3690 4.3690 4.5016 4.5016 4.8579 4.8579 4.9889 4.9889 5.1844 5.1844 5.2365 5.2365 5.5783 5.5783 5.6281 5.6281 5.6611 5.6611 5.7632 5.7632 9.4729 9.4729 9.5980 9.5980 10.7330 10.7330 10.8052 10.8052 11.2286 11.2286 11.2447 11.2447 11.3847 11.3847 11.4899 11.4900 11.6811 11.6812 11.7289 11.7291 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 9533 PWs) bands (ev): -35.0504 -35.0504 -35.0504 -35.0504 -34.7736 -34.7736 -34.7736 -34.7736 -17.2976 -17.2976 -17.2946 -17.2946 -16.2193 -16.2193 -16.2081 -16.2081 -15.7920 -15.7920 -15.7918 -15.7918 -15.4575 -15.4575 -15.4486 -15.4486 -14.4263 -14.4263 -14.4248 -14.4248 -14.3925 -14.3925 -14.3894 -14.3894 -14.3353 -14.3353 -14.3341 -14.3341 -13.8476 -13.8476 -13.8447 -13.8447 -4.3193 -4.3193 -4.2024 -4.2024 -4.1843 -4.1843 -4.0581 -4.0581 0.7471 0.7471 0.7481 0.7481 1.8376 1.8376 1.8383 1.8383 2.0354 2.0354 2.0439 2.0439 2.4859 2.4859 2.4867 2.4867 2.9854 2.9854 2.9882 2.9882 3.5723 3.5723 3.5727 3.5727 3.8999 3.8999 4.1260 4.1260 4.2388 4.2388 4.5598 4.5598 4.7212 4.7212 5.0101 5.0101 5.1678 5.1678 5.2954 5.2954 5.4554 5.4554 5.5715 5.5715 5.8254 5.8254 6.1032 6.1032 10.0697 10.0697 10.2392 10.2392 10.2681 10.2681 10.2864 10.2864 10.7451 10.7451 11.0750 11.0750 11.3234 11.3234 11.5594 11.5594 11.6108 11.6108 11.8040 11.8040 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0810 ( 9542 PWs) bands (ev): -35.0504 -35.0504 -35.0504 -35.0504 -34.7736 -34.7736 -34.7736 -34.7736 -17.2976 -17.2976 -17.2946 -17.2946 -16.2193 -16.2193 -16.2081 -16.2081 -15.7920 -15.7920 -15.7918 -15.7918 -15.4575 -15.4575 -15.4486 -15.4486 -14.4260 -14.4260 -14.4252 -14.4252 -14.3920 -14.3920 -14.3900 -14.3900 -14.3350 -14.3350 -14.3344 -14.3344 -13.8476 -13.8476 -13.8447 -13.8447 -4.3032 -4.3032 -4.2575 -4.2575 -4.1269 -4.1269 -4.0765 -4.0765 0.7473 0.7473 0.7479 0.7479 1.8376 1.8376 1.8383 1.8383 2.0374 2.0374 2.0417 2.0417 2.4860 2.4860 2.4867 2.4867 2.9861 2.9861 2.9875 2.9875 3.5724 3.5724 3.5726 3.5726 3.9473 3.9473 4.0551 4.0551 4.3046 4.3046 4.4401 4.4401 4.8422 4.8422 4.9707 4.9707 5.1715 5.1715 5.2141 5.2141 5.5400 5.5400 5.5757 5.5757 5.8839 5.8839 6.0295 6.0295 10.0642 10.0642 10.1308 10.1308 10.3021 10.3021 10.3267 10.3267 10.8786 10.8786 11.0451 11.0451 11.3051 11.3051 11.3776 11.3776 11.7062 11.7062 11.7758 11.7758 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619-0.0000 ( 9527 PWs) bands (ev): -35.0462 -35.0462 -35.0462 -35.0462 -34.7715 -34.7715 -34.7715 -34.7715 -17.3246 -17.3246 -17.3197 -17.3197 -16.4644 -16.4644 -16.4524 -16.4524 -15.8033 -15.8033 -15.8030 -15.8030 -15.4072 -15.4072 -15.3997 -15.3997 -14.4133 -14.4133 -14.4119 -14.4119 -14.3484 -14.3484 -14.3461 -14.3461 -14.3230 -14.3230 -14.3195 -14.3195 -13.6951 -13.6951 -13.6916 -13.6916 -4.2413 -4.2413 -4.1482 -4.1482 -4.1138 -4.1138 -4.0177 -4.0177 0.6186 0.6186 0.6192 0.6192 2.1081 2.1081 2.1189 2.1189 2.1314 2.1314 2.1352 2.1352 2.5395 2.5395 2.5407 2.5407 2.7853 2.7853 2.7886 2.7886 3.6356 3.6356 3.6359 3.6359 3.9247 3.9247 4.1551 4.1551 4.2274 4.2274 4.5907 4.5907 4.6574 4.6574 4.9707 4.9707 5.0439 5.0439 5.2429 5.2429 5.2705 5.2705 5.4193 5.4193 5.7114 5.7114 5.8880 5.8880 9.9308 9.9308 10.1043 10.1043 10.5853 10.5853 10.6282 10.6282 10.7934 10.7934 11.1735 11.1735 11.3196 11.3196 11.4894 11.4894 11.5989 11.5989 11.7089 11.7089 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.0810 ( 9538 PWs) bands (ev): -35.0462 -35.0462 -35.0462 -35.0462 -34.7715 -34.7715 -34.7715 -34.7715 -17.3246 -17.3246 -17.3197 -17.3197 -16.4644 -16.4644 -16.4524 -16.4524 -15.8033 -15.8033 -15.8030 -15.8030 -15.4072 -15.4072 -15.3997 -15.3997 -14.4131 -14.4131 -14.4122 -14.4122 -14.3478 -14.3478 -14.3466 -14.3466 -14.3229 -14.3229 -14.3196 -14.3196 -13.6951 -13.6951 -13.6916 -13.6916 -4.2277 -4.2277 -4.1873 -4.1873 -4.0740 -4.0740 -4.0319 -4.0319 0.6187 0.6187 0.6191 0.6191 2.1109 2.1109 2.1165 2.1165 2.1319 2.1319 2.1339 2.1339 2.5398 2.5398 2.5405 2.5405 2.7861 2.7861 2.7877 2.7877 3.6356 3.6356 3.6359 3.6359 3.9717 3.9717 4.0792 4.0792 4.2975 4.2975 4.4370 4.4370 4.8152 4.8152 4.9407 4.9407 5.0585 5.0585 5.1263 5.1263 5.3693 5.3693 5.4151 5.4151 5.7510 5.7510 5.8414 5.8414 9.9572 9.9572 10.0404 10.0404 10.5901 10.5901 10.6022 10.6022 10.9484 10.9484 11.1359 11.1359 11.3114 11.3114 11.3703 11.3703 11.6469 11.6469 11.6921 11.6921 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 9522 PWs) bands (ev): -35.0446 -35.0446 -35.0446 -35.0446 -34.7706 -34.7706 -34.7706 -34.7706 -17.3217 -17.3217 -17.3157 -17.3157 -16.5660 -16.5660 -16.5533 -16.5533 -15.8076 -15.8076 -15.8073 -15.8073 -15.3923 -15.3923 -15.3854 -15.3854 -14.4199 -14.4199 -14.4190 -14.4190 -14.3497 -14.3497 -14.3495 -14.3495 -14.2907 -14.2907 -14.2871 -14.2871 -13.6323 -13.6323 -13.6286 -13.6286 -4.2469 -4.2469 -4.1207 -4.1207 -4.0945 -4.0945 -3.9630 -3.9630 0.5405 0.5405 0.5410 0.5410 2.1529 2.1529 2.1726 2.1726 2.1838 2.1838 2.1980 2.1980 2.6333 2.6333 2.6365 2.6365 2.6836 2.6836 2.6892 2.6892 3.6903 3.6903 3.6923 3.6923 3.8858 3.8858 4.1117 4.1117 4.3370 4.3370 4.6083 4.6083 4.6566 4.6566 4.8570 4.8570 5.0649 5.0649 5.1892 5.1892 5.2776 5.2776 5.3938 5.3938 5.6427 5.6427 5.7666 5.7666 9.8638 9.8638 10.0293 10.0293 10.7345 10.7345 10.8136 10.8136 11.0879 11.0879 11.1388 11.1388 11.2660 11.2660 11.3676 11.3676 11.5385 11.5385 11.5870 11.5871 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.0810 ( 9509 PWs) bands (ev): -35.0446 -35.0446 -35.0446 -35.0446 -34.7706 -34.7706 -34.7706 -34.7706 -17.3217 -17.3217 -17.3157 -17.3157 -16.5660 -16.5660 -16.5533 -16.5533 -15.8076 -15.8076 -15.8073 -15.8073 -15.3923 -15.3923 -15.3854 -15.3854 -14.4197 -14.4197 -14.4191 -14.4191 -14.3497 -14.3497 -14.3495 -14.3495 -14.2906 -14.2906 -14.2871 -14.2871 -13.6323 -13.6323 -13.6286 -13.6286 -4.2291 -4.2291 -4.1780 -4.1780 -4.0359 -4.0359 -3.9821 -3.9821 0.5406 0.5406 0.5409 0.5409 2.1593 2.1593 2.1696 2.1696 2.1853 2.1853 2.1923 2.1923 2.6340 2.6340 2.6358 2.6358 2.6849 2.6849 2.6878 2.6878 3.6910 3.6910 3.6920 3.6920 3.9346 3.9346 4.0452 4.0452 4.3837 4.3837 4.4935 4.4935 4.7585 4.7585 4.8362 4.8362 5.0900 5.0900 5.1475 5.1475 5.3218 5.3218 5.3752 5.3752 5.6715 5.6715 5.7340 5.7340 9.8966 9.8966 9.9787 9.9787 10.7464 10.7464 10.7867 10.7867 11.1476 11.1476 11.1901 11.1901 11.2584 11.2584 11.3162 11.3162 11.5164 11.5164 11.5585 11.5586 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196-0.0000 ( 9525 PWs) bands (ev): -35.0439 -35.0439 -35.0439 -35.0439 -34.7703 -34.7703 -34.7703 -34.7703 -17.2245 -17.2245 -17.2123 -17.2123 -16.7675 -16.7675 -16.7489 -16.7489 -15.8087 -15.8087 -15.8084 -15.8084 -15.3583 -15.3583 -15.3519 -15.3519 -14.4126 -14.4126 -14.4124 -14.4124 -14.3610 -14.3610 -14.3609 -14.3609 -14.1476 -14.1476 -14.1414 -14.1414 -13.7056 -13.7056 -13.6993 -13.6993 -4.1843 -4.1843 -4.1405 -4.1405 -4.0555 -4.0555 -4.0106 -4.0106 0.4104 0.4104 0.4108 0.4108 2.2652 2.2652 2.2871 2.2871 2.4016 2.4016 2.4033 2.4033 2.5069 2.5069 2.5095 2.5095 2.5527 2.5527 2.5606 2.5606 3.8176 3.8176 3.8179 3.8179 4.1632 4.1632 4.2603 4.2603 4.3486 4.3486 4.5587 4.5587 4.5852 4.5852 4.7506 4.7506 4.8266 4.8266 4.9263 4.9263 5.3362 5.3362 5.3764 5.3764 5.6814 5.6814 5.7436 5.7436 10.2786 10.2786 10.3013 10.3013 10.6390 10.6390 10.6620 10.6620 10.8527 10.8527 11.0971 11.0971 11.2663 11.2663 11.3467 11.3467 11.4822 11.4822 11.5228 11.5228 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.0810 ( 9509 PWs) bands (ev): -35.0439 -35.0439 -35.0439 -35.0439 -34.7703 -34.7703 -34.7703 -34.7703 -17.2245 -17.2245 -17.2123 -17.2123 -16.7675 -16.7675 -16.7489 -16.7489 -15.8087 -15.8087 -15.8083 -15.8083 -15.3583 -15.3583 -15.3519 -15.3519 -14.4125 -14.4125 -14.4124 -14.4124 -14.3610 -14.3610 -14.3609 -14.3609 -14.1476 -14.1476 -14.1414 -14.1414 -13.7056 -13.7056 -13.6993 -13.6993 -4.1785 -4.1785 -4.1508 -4.1508 -4.0451 -4.0451 -4.0166 -4.0166 0.4105 0.4105 0.4108 0.4108 2.2706 2.2706 2.2816 2.2816 2.4017 2.4017 2.4033 2.4033 2.5071 2.5071 2.5092 2.5092 2.5542 2.5542 2.5588 2.5588 3.8176 3.8176 3.8179 3.8179 4.1979 4.1979 4.2627 4.2627 4.3463 4.3463 4.4429 4.4429 4.6624 4.6624 4.7227 4.7227 4.8668 4.8668 4.9190 4.9190 5.3465 5.3465 5.3681 5.3681 5.6961 5.6961 5.7273 5.7273 10.2754 10.2754 10.2845 10.2845 10.5931 10.5931 10.6190 10.6190 11.0262 11.0263 11.1786 11.1786 11.2308 11.2309 11.3048 11.3048 11.4339 11.4339 11.4716 11.4716 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 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8983 ev ! total energy = -614.59593528 Ry Harris-Foulkes estimate = -614.59593529 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -262.03408177 Ry hartree contribution = 173.14119307 Ry xc contribution = -130.97361004 Ry ewald contribution = -394.72943655 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file YSF.save init_run : 5.24s CPU 5.37s WALL ( 1 calls) electrons : 145.13s CPU 146.79s WALL ( 1 calls) Called by init_run: wfcinit : 4.86s CPU 4.93s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 126.01s CPU 127.39s WALL ( 11 calls) sum_band : 17.63s CPU 17.86s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 1.42s CPU 1.45s WALL ( 12 calls) mix_rho : 0.04s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.26s WALL ( 644 calls) cegterg : 121.84s CPU 123.15s WALL ( 308 calls) Called by sum_band: sum_band:bec : 3.18s CPU 3.12s WALL ( 308 calls) addusdens : 0.69s CPU 0.70s WALL ( 11 calls) Called by *egterg: h_psi : 71.16s CPU 72.36s WALL ( 1334 calls) s_psi : 8.01s CPU 8.05s WALL ( 1334 calls) g_psi : 0.07s CPU 0.11s WALL ( 998 calls) cdiaghg : 33.97s CPU 34.21s WALL ( 1306 calls) cegterg:over : 5.41s CPU 5.37s WALL ( 998 calls) cegterg:upda : 3.29s CPU 3.19s WALL ( 998 calls) cegterg:last : 1.38s CPU 1.38s WALL ( 308 calls) cdiaghg:chol : 1.34s CPU 1.40s WALL ( 1306 calls) cdiaghg:inve : 1.00s CPU 1.02s WALL ( 1306 calls) cdiaghg:para : 2.30s CPU 2.27s WALL ( 2612 calls) Called by h_psi: h_psi:vloc : 56.62s CPU 57.79s WALL ( 1334 calls) h_psi:vnl : 14.37s CPU 14.41s WALL ( 1334 calls) add_vuspsi : 7.52s CPU 7.56s WALL ( 1334 calls) General routines calbec : 9.40s CPU 9.42s WALL ( 1642 calls) fft : 0.16s CPU 0.18s WALL ( 356 calls) ffts : 0.04s CPU 0.03s WALL ( 92 calls) fftw : 64.78s CPU 65.92s WALL ( 455088 calls) interpolate : 0.08s CPU 0.09s WALL ( 92 calls) Parallel routines fft_scatter : 45.20s CPU 46.30s WALL ( 455536 calls) PWSCF : 2m40.46s CPU 2m44.52s WALL This run was terminated on: 21:21:19 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=