Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:42:49 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 33 20 5 4181 1992 297 Max 34 21 6 4199 2019 320 Sum 1189 745 211 150753 72161 11197 bravais-lattice index = 14 lattice parameter (alat) = 6.6982 a.u. unit-cell volume = 1177.3925 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 6.698190 celldm(2)= 1.000000 celldm(3)= 4.523954 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 4.523954 ) 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 0.221046 ) PseudoPot. # 1 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mg 10.00 24.30500 Mg( 1.00) B 3.00 10.81100 B( 1.00) N 5.00 14.00670 N( 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 ) ( 2.2619769 ) 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 ) ( 2.2619769 ) 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 ) ( 2.2619769 ) 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 ) ( 2.2619769 ) 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 ) ( 2.2619769 ) 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 ) ( 2.2619769 ) 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 ) ( 2.2619769 ) 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 ) ( 2.2619769 ) 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 ) ( 2.2619769 ) 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 ) ( 2.2619769 ) 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 ) ( 2.2619769 ) 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 ) ( 2.2619769 ) 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 0.0736819), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0736819), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0736819), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0736819), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0736819), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0736819), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0736819), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0736819), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0736819), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0736819), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0736819), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0736819), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0736819), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0736819), 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: 150753 G-vectors FFT dimensions: ( 45, 45, 192) Smooth grid: 72161 G-vectors FFT dimensions: ( 36, 36, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.98 Mb ( 554, 116) NL pseudopotentials 0.83 Mb ( 277, 196) Each V/rho on FFT grid 0.19 Mb ( 12150) Each G-vector array 0.03 Mb ( 4187) G-vector shells 0.02 Mb ( 2110) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.92 Mb ( 554, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.69 Mb ( 196, 2, 116) Arrays for rho mixing 1.48 Mb ( 12150, 8) Check: negative/imaginary core charge= -0.000019 0.000000 Initial potential from superposition of free atoms starting charge 95.99385, renormalised to 96.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 46.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 20.1 secs total energy = -894.56538593 Ry Harris-Foulkes estimate = -897.86507108 Ry estimated scf accuracy < 4.54485448 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-03, avg # of iterations = 3.4 total cpu time spent up to now is 32.8 secs total energy = -894.83032031 Ry Harris-Foulkes estimate = -898.12349511 Ry estimated scf accuracy < 7.42930105 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-03, avg # of iterations = 2.9 total cpu time spent up to now is 44.3 secs total energy = -896.43783236 Ry Harris-Foulkes estimate = -896.83593718 Ry estimated scf accuracy < 1.05300264 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 3.2 total cpu time spent up to now is 55.7 secs total energy = -896.56833673 Ry Harris-Foulkes estimate = -896.58975907 Ry estimated scf accuracy < 0.05750106 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-05, avg # of iterations = 5.2 total cpu time spent up to now is 69.7 secs total energy = -896.57614907 Ry Harris-Foulkes estimate = -896.57790640 Ry estimated scf accuracy < 0.00329795 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-06, avg # of iterations = 4.0 total cpu time spent up to now is 83.2 secs total energy = -896.57702484 Ry Harris-Foulkes estimate = -896.57813383 Ry estimated scf accuracy < 0.00255044 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 2.0 total cpu time spent up to now is 93.4 secs total energy = -896.57751221 Ry Harris-Foulkes estimate = -896.57750413 Ry estimated scf accuracy < 0.00001648 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 3.7 total cpu time spent up to now is 106.7 secs total energy = -896.57752069 Ry Harris-Foulkes estimate = -896.57752060 Ry estimated scf accuracy < 0.00000065 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-10, avg # of iterations = 2.4 total cpu time spent up to now is 118.0 secs total energy = -896.57752086 Ry Harris-Foulkes estimate = -896.57752085 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-11, avg # of iterations = 3.6 total cpu time spent up to now is 130.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9009 PWs) bands (ev): -68.2216 -68.2216 -68.2216 -68.2216 -68.2216 -68.2216 -68.2216 -68.2216 -67.2542 -67.2542 -67.2542 -67.2542 -35.1656 -35.1656 -35.1655 -35.1655 -35.1655 -35.1655 -35.1655 -35.1655 -34.8858 -34.8858 -34.8858 -34.8858 -34.8856 -34.8856 -34.8856 -34.8856 -34.8696 -34.8696 -34.8695 -34.8695 -34.8694 -34.8694 -34.8694 -34.8694 -34.2290 -34.2290 -34.2290 -34.2290 -33.9444 -33.9444 -33.9444 -33.9444 -33.8509 -33.8509 -33.8508 -33.8508 -9.8620 -9.8620 -9.8477 -9.8477 -9.2147 -9.2147 -9.1911 -9.1911 -6.3700 -6.3700 -6.3496 -6.3496 -0.2507 -0.2507 0.1439 0.1439 0.5223 0.5223 1.0748 1.0748 2.7094 2.7094 2.7124 2.7124 2.7189 2.7189 2.7218 2.7218 4.0892 4.0892 4.4726 4.4726 4.4877 4.4877 4.5002 4.5002 4.5047 4.5047 4.5170 4.5170 5.8448 5.8448 5.8574 5.8574 5.8644 5.8644 5.8769 5.8769 7.3899 7.3899 7.9671 7.9671 9.5061 9.5061 10.1998 10.1998 11.3631 11.3631 11.9593 11.9593 12.7692 12.7692 12.7761 12.7761 12.7801 12.7801 12.7870 12.7870 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 0.0737 ( 9008 PWs) bands (ev): -68.2216 -68.2216 -68.2216 -68.2216 -68.2216 -68.2216 -68.2216 -68.2216 -67.2542 -67.2542 -67.2542 -67.2542 -35.1656 -35.1656 -35.1655 -35.1655 -35.1655 -35.1655 -35.1655 -35.1655 -34.8858 -34.8858 -34.8858 -34.8858 -34.8856 -34.8856 -34.8856 -34.8856 -34.8696 -34.8696 -34.8696 -34.8696 -34.8694 -34.8694 -34.8694 -34.8694 -34.2290 -34.2290 -34.2290 -34.2290 -33.9444 -33.9444 -33.9444 -33.9444 -33.8509 -33.8509 -33.8509 -33.8509 -9.8585 -9.8585 -9.8513 -9.8513 -9.2087 -9.2087 -9.1969 -9.1969 -6.3649 -6.3649 -6.3547 -6.3547 -0.1856 -0.1856 -0.0103 -0.0103 0.7128 0.7128 0.9667 0.9667 2.7102 2.7102 2.7117 2.7117 2.7196 2.7196 2.7210 2.7210 4.1836 4.1836 4.3745 4.3745 4.4919 4.4919 4.5005 4.5005 4.5044 4.5044 4.5128 4.5128 5.8497 5.8497 5.8596 5.8596 5.8623 5.8623 5.8721 5.8721 7.5215 7.5215 7.8044 7.8044 9.6831 9.6831 10.0180 10.0180 11.5239 11.5239 11.8109 11.8109 12.7717 12.7717 12.7772 12.7772 12.7787 12.7787 12.7842 12.7842 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 ( 8988 PWs) bands (ev): -68.2216 -68.2216 -68.2216 -68.2216 -68.2216 -68.2216 -68.2216 -68.2216 -67.2541 -67.2541 -67.2541 -67.2541 -35.1660 -35.1660 -35.1660 -35.1660 -35.1658 -35.1658 -35.1657 -35.1657 -34.8864 -34.8864 -34.8863 -34.8863 -34.8862 -34.8862 -34.8862 -34.8862 -34.8697 -34.8697 -34.8697 -34.8697 -34.8695 -34.8695 -34.8694 -34.8694 -34.2292 -34.2292 -34.2291 -34.2291 -33.9448 -33.9448 -33.9448 -33.9448 -33.8515 -33.8515 -33.8515 -33.8515 -9.8189 -9.8189 -9.8055 -9.8055 -9.1831 -9.1831 -9.1613 -9.1613 -6.3170 -6.3170 -6.2987 -6.2987 -0.1800 -0.1800 0.1790 0.1790 0.5784 0.5784 1.0851 1.0851 2.3495 2.3495 2.3830 2.3830 2.6638 2.6638 2.6677 2.6677 4.1596 4.1596 4.2011 4.2011 4.2598 4.2598 4.4489 4.4489 4.4727 4.4727 4.6101 4.6101 5.5073 5.5073 5.5575 5.5575 5.8075 5.8075 5.8365 5.8365 7.8616 7.8616 8.2960 8.2960 9.8279 9.8279 10.3298 10.3298 11.5670 11.5670 12.1646 12.1646 12.2882 12.2882 12.5710 12.5710 12.6949 12.6949 12.7144 12.7144 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 0.0737 ( 8986 PWs) bands (ev): -68.2216 -68.2216 -68.2216 -68.2216 -68.2216 -68.2216 -68.2216 -68.2216 -67.2541 -67.2541 -67.2541 -67.2541 -35.1660 -35.1660 -35.1660 -35.1660 -35.1658 -35.1658 -35.1657 -35.1657 -34.8864 -34.8864 -34.8863 -34.8863 -34.8862 -34.8862 -34.8862 -34.8862 -34.8697 -34.8697 -34.8697 -34.8697 -34.8695 -34.8695 -34.8695 -34.8695 -34.2292 -34.2292 -34.2292 -34.2292 -33.9448 -33.9448 -33.9448 -33.9448 -33.8515 -33.8515 -33.8515 -33.8515 -9.8156 -9.8156 -9.8089 -9.8089 -9.1776 -9.1776 -9.1667 -9.1667 -6.3124 -6.3124 -6.3032 -6.3032 -0.1192 -0.1192 0.0426 0.0426 0.7484 0.7484 0.9837 0.9837 2.3602 2.3602 2.3767 2.3767 2.6648 2.6648 2.6668 2.6668 4.1584 4.1584 4.1715 4.1715 4.3654 4.3654 4.4549 4.4549 4.4665 4.4665 4.5301 4.5301 5.5216 5.5216 5.5465 5.5465 5.8148 5.8148 5.8293 5.8293 7.9611 7.9611 8.1755 8.1755 9.9567 9.9567 10.2022 10.2022 11.6905 11.6905 11.9503 11.9503 12.4333 12.4333 12.5385 12.5385 12.6998 12.6998 12.7095 12.7095 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 ( 8990 PWs) bands (ev): -68.2215 -68.2215 -68.2215 -68.2215 -68.2215 -68.2215 -68.2214 -68.2214 -67.2540 -67.2540 -67.2540 -67.2540 -35.1671 -35.1671 -35.1670 -35.1670 -35.1667 -35.1667 -35.1666 -35.1666 -34.8880 -34.8880 -34.8879 -34.8879 -34.8878 -34.8878 -34.8878 -34.8878 -34.8701 -34.8701 -34.8700 -34.8700 -34.8697 -34.8697 -34.8695 -34.8695 -34.2296 -34.2296 -34.2296 -34.2296 -33.9459 -33.9459 -33.9459 -33.9459 -33.8533 -33.8533 -33.8533 -33.8533 -9.7027 -9.7027 -9.6918 -9.6918 -9.0993 -9.0993 -9.0822 -9.0822 -6.1732 -6.1732 -6.1600 -6.1600 0.0150 0.0150 0.2694 0.2694 0.7383 0.7383 1.1093 1.1093 1.6129 1.6129 1.6692 1.6692 2.5362 2.5362 2.5426 2.5426 3.6135 3.6135 3.6972 3.6972 4.3289 4.3289 4.3353 4.3353 4.3755 4.3755 4.6680 4.6680 4.8388 4.8388 4.9010 4.9010 5.6964 5.6964 5.7487 5.7487 8.8335 8.8335 9.0030 9.0030 10.2442 10.2442 10.4899 10.4899 11.2062 11.2062 11.8637 11.8637 12.4802 12.4802 12.5131 12.5131 12.5721 12.5721 13.0962 13.0962 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 0.0737 ( 8994 PWs) bands (ev): -68.2215 -68.2215 -68.2215 -68.2215 -68.2214 -68.2214 -68.2214 -68.2214 -67.2540 -67.2540 -67.2540 -67.2540 -35.1671 -35.1671 -35.1671 -35.1671 -35.1667 -35.1667 -35.1667 -35.1667 -34.8880 -34.8880 -34.8879 -34.8879 -34.8878 -34.8878 -34.8878 -34.8878 -34.8701 -34.8701 -34.8700 -34.8700 -34.8696 -34.8696 -34.8696 -34.8696 -34.2296 -34.2296 -34.2296 -34.2296 -33.9459 -33.9459 -33.9459 -33.9459 -33.8533 -33.8533 -33.8533 -33.8533 -9.7001 -9.7001 -9.6946 -9.6946 -9.0950 -9.0950 -9.0865 -9.0865 -6.1699 -6.1699 -6.1633 -6.1633 0.0623 0.0623 0.1822 0.1822 0.8502 0.8502 1.0273 1.0273 1.6327 1.6327 1.6597 1.6597 2.5378 2.5378 2.5410 2.5410 3.6260 3.6260 3.6663 3.6663 4.3444 4.3444 4.3649 4.3649 4.4174 4.4174 4.5824 4.5824 4.8610 4.8610 4.8934 4.8934 5.7097 5.7097 5.7359 5.7359 8.8787 8.8787 8.9638 8.9638 10.2793 10.2793 10.3923 10.3923 11.3870 11.3870 11.6978 11.6978 12.5028 12.5028 12.5486 12.5486 12.6465 12.6465 12.9022 12.9022 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 ( 9032 PWs) bands (ev): -68.2213 -68.2213 -68.2213 -68.2213 -68.2213 -68.2213 -68.2213 -68.2213 -67.2539 -67.2539 -67.2539 -67.2539 -35.1684 -35.1684 -35.1683 -35.1683 -35.1679 -35.1679 -35.1679 -35.1679 -34.8900 -34.8900 -34.8900 -34.8900 -34.8899 -34.8899 -34.8899 -34.8899 -34.8705 -34.8705 -34.8704 -34.8704 -34.8698 -34.8698 -34.8696 -34.8696 -34.2301 -34.2301 -34.2301 -34.2301 -33.9473 -33.9473 -33.9473 -33.9473 -33.8555 -33.8555 -33.8555 -33.8555 -9.5518 -9.5518 -9.5442 -9.5442 -8.9930 -8.9930 -8.9818 -8.9818 -5.9845 -5.9845 -5.9771 -5.9771 0.2784 0.2784 0.3743 0.3743 0.8858 0.8858 0.9412 0.9412 0.9892 0.9892 1.1452 1.1452 2.3866 2.3866 2.3956 2.3956 2.9932 2.9932 3.0613 3.0613 4.1999 4.1999 4.2058 4.2058 4.2602 4.2602 4.2686 4.2686 4.4074 4.4074 4.7167 4.7167 5.5658 5.5658 5.6437 5.6437 9.4800 9.4800 9.6321 9.6321 9.9201 9.9201 10.4356 10.4356 11.0485 11.0485 11.7062 11.7062 12.2412 12.2412 12.4108 12.4108 12.4649 12.4649 12.8200 12.8200 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 0.0737 ( 9012 PWs) bands (ev): -68.2213 -68.2213 -68.2213 -68.2213 -68.2213 -68.2213 -68.2213 -68.2213 -67.2539 -67.2539 -67.2539 -67.2539 -35.1683 -35.1683 -35.1683 -35.1683 -35.1679 -35.1679 -35.1679 -35.1679 -34.8900 -34.8900 -34.8900 -34.8900 -34.8899 -34.8899 -34.8899 -34.8899 -34.8705 -34.8705 -34.8704 -34.8704 -34.8697 -34.8697 -34.8697 -34.8697 -34.2301 -34.2301 -34.2301 -34.2301 -33.9473 -33.9473 -33.9473 -33.9473 -33.8555 -33.8555 -33.8555 -33.8555 -9.5499 -9.5499 -9.5461 -9.5461 -8.9902 -8.9902 -8.9846 -8.9846 -5.9827 -5.9827 -5.9790 -5.9790 0.3008 0.3008 0.3487 0.3487 0.8832 0.8832 0.9088 0.9088 1.0521 1.0521 1.1221 1.1221 2.3889 2.3889 2.3934 2.3934 3.0068 3.0068 3.0423 3.0423 4.1960 4.1960 4.2151 4.2151 4.2361 4.2361 4.2449 4.2449 4.5113 4.5113 4.6574 4.6574 5.5858 5.5858 5.6248 5.6248 9.5005 9.5005 9.5799 9.5799 10.0344 10.0344 10.2781 10.2781 11.2489 11.2489 11.5627 11.5627 12.2820 12.2820 12.3668 12.3668 12.5389 12.5389 12.7056 12.7056 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 ( 9034 PWs) bands (ev): -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -67.2538 -67.2538 -67.2537 -67.2537 -35.1694 -35.1694 -35.1693 -35.1693 -35.1689 -35.1689 -35.1689 -35.1689 -34.8917 -34.8917 -34.8917 -34.8917 -34.8915 -34.8915 -34.8915 -34.8915 -34.8708 -34.8708 -34.8707 -34.8707 -34.8698 -34.8698 -34.8697 -34.8697 -34.2306 -34.2306 -34.2305 -34.2305 -33.9484 -33.9484 -33.9484 -33.9484 -33.8572 -33.8572 -33.8572 -33.8572 -9.4229 -9.4229 -9.4181 -9.4181 -8.9048 -8.9048 -8.8982 -8.8982 -5.8212 -5.8212 -5.8182 -5.8182 0.3616 0.3616 0.4255 0.4255 0.4580 0.4580 0.5465 0.5465 1.1636 1.1636 1.2580 1.2580 2.2715 2.2715 2.2823 2.2823 2.4599 2.4599 2.5678 2.5678 3.7879 3.7879 3.8362 3.8362 4.0978 4.0978 4.1707 4.1707 4.4327 4.4327 4.7535 4.7535 5.4650 5.4650 5.5617 5.5617 9.3230 9.3230 9.3774 9.3774 10.0000 10.0000 10.2813 10.2813 11.3910 11.3910 11.6732 11.6732 12.0642 12.0642 12.2893 12.2893 12.3074 12.3074 12.3689 12.3689 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 0.0737 ( 9015 PWs) bands (ev): -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -67.2538 -67.2538 -67.2537 -67.2537 -35.1693 -35.1693 -35.1693 -35.1693 -35.1689 -35.1689 -35.1689 -35.1689 -34.8917 -34.8917 -34.8917 -34.8917 -34.8915 -34.8915 -34.8915 -34.8915 -34.8708 -34.8708 -34.8707 -34.8707 -34.8698 -34.8698 -34.8697 -34.8697 -34.2305 -34.2305 -34.2305 -34.2305 -33.9484 -33.9484 -33.9484 -33.9484 -33.8572 -33.8572 -33.8572 -33.8572 -9.4217 -9.4217 -9.4193 -9.4193 -8.9031 -8.9031 -8.8998 -8.8998 -5.8205 -5.8205 -5.8190 -5.8190 0.3696 0.3696 0.4073 0.4073 0.4796 0.4796 0.5329 0.5329 1.1857 1.1857 1.2357 1.2357 2.2742 2.2742 2.2796 2.2796 2.4892 2.4892 2.5461 2.5461 3.7792 3.7792 3.8067 3.8067 4.1153 4.1153 4.1517 4.1517 4.5317 4.5317 4.6883 4.6883 5.4899 5.4899 5.5382 5.5382 9.3083 9.3083 9.3529 9.3529 10.0852 10.0852 10.2408 10.2408 11.4755 11.4755 11.6466 11.6466 12.1175 12.1175 12.2299 12.2299 12.2461 12.2461 12.2744 12.2744 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 ( 9038 PWs) bands (ev): -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -67.2537 -67.2537 -67.2537 -67.2537 -35.1697 -35.1697 -35.1697 -35.1697 -35.1693 -35.1693 -35.1693 -35.1693 -34.8924 -34.8924 -34.8924 -34.8924 -34.8922 -34.8922 -34.8922 -34.8922 -34.8709 -34.8709 -34.8708 -34.8708 -34.8698 -34.8698 -34.8698 -34.8698 -34.2307 -34.2307 -34.2307 -34.2307 -33.9489 -33.9489 -33.9488 -33.9488 -33.8579 -33.8579 -33.8579 -33.8579 -9.3719 -9.3719 -9.3683 -9.3683 -8.8705 -8.8705 -8.8656 -8.8656 -5.7555 -5.7555 -5.7550 -5.7550 0.1930 0.1930 0.2515 0.2515 0.4724 0.4724 0.6338 0.6338 1.1740 1.1740 1.4263 1.4263 2.2029 2.2029 2.2288 2.2288 2.2402 2.2402 2.3792 2.3792 3.6592 3.6592 3.6723 3.6723 4.0597 4.0597 4.1373 4.1373 4.4338 4.4338 4.7677 4.7677 5.4275 5.4275 5.5309 5.5309 9.1716 9.1716 9.2453 9.2453 9.8523 9.8523 10.3374 10.3374 11.6013 11.6013 11.7132 11.7132 11.9998 11.9998 12.1269 12.1269 12.1898 12.1898 12.2452 12.2452 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 0.0737 ( 9026 PWs) bands (ev): -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -67.2537 -67.2537 -67.2537 -67.2537 -35.1697 -35.1697 -35.1697 -35.1697 -35.1693 -35.1693 -35.1693 -35.1693 -34.8924 -34.8924 -34.8923 -34.8923 -34.8922 -34.8922 -34.8922 -34.8922 -34.8708 -34.8708 -34.8708 -34.8708 -34.8698 -34.8698 -34.8698 -34.8698 -34.2307 -34.2307 -34.2307 -34.2307 -33.9488 -33.9488 -33.9488 -33.9488 -33.8579 -33.8579 -33.8579 -33.8579 -9.3710 -9.3710 -9.3692 -9.3692 -8.8693 -8.8693 -8.8668 -8.8668 -5.7554 -5.7554 -5.7551 -5.7551 0.2040 0.2040 0.2330 0.2330 0.5115 0.5115 0.5918 0.5918 1.2346 1.2346 1.3600 1.3600 2.2316 2.2316 2.2373 2.2373 2.2589 2.2589 2.3487 2.3487 3.6386 3.6386 3.6503 3.6503 4.0782 4.0782 4.1170 4.1170 4.5364 4.5364 4.6998 4.6998 5.4542 5.4542 5.5059 5.5059 9.1569 9.1569 9.1976 9.1976 10.0048 10.0048 10.2472 10.2472 11.6921 11.6921 11.8353 11.8353 11.9716 11.9716 12.0524 12.0524 12.0577 12.0577 12.1800 12.1800 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 ( 8976 PWs) bands (ev): -68.2215 -68.2215 -68.2215 -68.2215 -68.2215 -68.2215 -68.2215 -68.2215 -67.2541 -67.2541 -67.2540 -67.2540 -35.1667 -35.1667 -35.1667 -35.1667 -35.1664 -35.1664 -35.1663 -35.1663 -34.8875 -34.8875 -34.8874 -34.8874 -34.8874 -34.8874 -34.8872 -34.8872 -34.8700 -34.8700 -34.8699 -34.8699 -34.8696 -34.8696 -34.8695 -34.8695 -34.2295 -34.2295 -34.2294 -34.2294 -33.9456 -33.9456 -33.9455 -33.9455 -33.8528 -33.8528 -33.8526 -33.8526 -9.7392 -9.7392 -9.7275 -9.7275 -9.1254 -9.1254 -9.1069 -9.1069 -6.2185 -6.2185 -6.2037 -6.2037 -0.0470 -0.0470 0.2421 0.2421 0.6865 0.6865 1.1028 1.1028 1.8398 1.8398 1.8940 1.8940 2.5468 2.5468 2.5525 2.5525 3.7964 3.7964 3.8933 3.8933 4.2684 4.2684 4.3274 4.3274 4.4114 4.4114 4.6566 4.6566 5.0710 5.0710 5.0960 5.0960 5.7201 5.7201 5.7254 5.7254 8.5708 8.5708 8.8231 8.8231 10.3147 10.3147 10.3438 10.3438 11.5294 11.5294 11.7609 11.7609 12.5019 12.5019 12.5074 12.5074 12.5821 12.5821 12.9047 12.9047 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 0.0737 ( 8994 PWs) bands (ev): -68.2215 -68.2215 -68.2215 -68.2215 -68.2215 -68.2215 -68.2215 -68.2215 -67.2541 -67.2541 -67.2540 -67.2540 -35.1668 -35.1668 -35.1667 -35.1667 -35.1664 -35.1664 -35.1663 -35.1663 -34.8875 -34.8875 -34.8874 -34.8874 -34.8874 -34.8874 -34.8872 -34.8872 -34.8700 -34.8700 -34.8699 -34.8699 -34.8696 -34.8696 -34.8695 -34.8695 -34.2295 -34.2295 -34.2294 -34.2294 -33.9456 -33.9456 -33.9455 -33.9455 -33.8529 -33.8529 -33.8526 -33.8526 -9.7363 -9.7363 -9.7305 -9.7305 -9.1207 -9.1207 -9.1115 -9.1115 -6.2148 -6.2148 -6.2074 -6.2074 0.0049 0.0049 0.1391 0.1391 0.8174 0.8174 1.0145 1.0145 1.8577 1.8577 1.8841 1.8841 2.5481 2.5481 2.5510 2.5510 3.8079 3.8079 3.8513 3.8513 4.3386 4.3386 4.3423 4.3423 4.4286 4.4286 4.5756 4.5756 5.0817 5.0817 5.0936 5.0936 5.7203 5.7203 5.7242 5.7242 8.6333 8.6333 8.7593 8.7593 10.3188 10.3188 10.3337 10.3337 11.5961 11.5961 11.7125 11.7125 12.4736 12.4736 12.4850 12.4850 12.6784 12.6784 12.8242 12.8242 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 ( 9012 PWs) bands (ev): -68.2214 -68.2214 -68.2214 -68.2214 -68.2214 -68.2214 -68.2214 -68.2214 -67.2539 -67.2539 -67.2539 -67.2539 -35.1680 -35.1680 -35.1679 -35.1679 -35.1674 -35.1674 -35.1674 -35.1674 -34.8895 -34.8895 -34.8894 -34.8894 -34.8890 -34.8890 -34.8889 -34.8889 -34.8704 -34.8704 -34.8702 -34.8702 -34.8698 -34.8698 -34.8696 -34.8696 -34.2300 -34.2300 -34.2299 -34.2299 -33.9470 -33.9470 -33.9466 -33.9466 -33.8550 -33.8550 -33.8545 -33.8545 -9.6052 -9.6052 -9.5964 -9.5964 -9.0302 -9.0302 -9.0170 -9.0170 -6.0515 -6.0515 -6.0422 -6.0422 0.1841 0.1841 0.3413 0.3413 0.8862 0.8862 1.1269 1.1269 1.1887 1.1887 1.2482 1.2482 2.3455 2.3455 2.3527 2.3527 3.2655 3.2655 3.3498 3.3498 4.0925 4.0925 4.1742 4.1742 4.4412 4.4412 4.4977 4.4977 4.5693 4.5693 4.7063 4.7063 5.5238 5.5238 5.5754 5.5754 9.4718 9.4718 9.5223 9.5223 10.0847 10.0847 10.8042 10.8042 10.9400 10.9400 11.6106 11.6106 12.1931 12.1931 12.1981 12.1981 12.8742 12.8742 13.2704 13.2704 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 0.0737 ( 9002 PWs) bands (ev): -68.2214 -68.2214 -68.2214 -68.2214 -68.2214 -68.2214 -68.2214 -68.2214 -67.2539 -67.2539 -67.2539 -67.2539 -35.1680 -35.1680 -35.1679 -35.1679 -35.1674 -35.1674 -35.1674 -35.1674 -34.8895 -34.8895 -34.8894 -34.8894 -34.8890 -34.8890 -34.8889 -34.8889 -34.8704 -34.8704 -34.8703 -34.8703 -34.8697 -34.8697 -34.8696 -34.8696 -34.2300 -34.2300 -34.2298 -34.2298 -33.9470 -33.9470 -33.9466 -33.9466 -33.8550 -33.8550 -33.8545 -33.8545 -9.6030 -9.6030 -9.5986 -9.5986 -9.0269 -9.0269 -9.0202 -9.0202 -6.0492 -6.0492 -6.0445 -6.0445 0.2170 0.2170 0.2939 0.2939 0.9431 0.9431 1.0524 1.0524 1.2249 1.2249 1.2459 1.2459 2.3470 2.3470 2.3506 2.3506 3.2798 3.2798 3.3213 3.3213 4.1200 4.1200 4.1715 4.1715 4.4309 4.4309 4.5196 4.5196 4.5811 4.5811 4.6693 4.6693 5.5371 5.5371 5.5630 5.5630 9.4851 9.4851 9.5127 9.5127 10.1840 10.1840 10.4656 10.4656 11.2867 11.2867 11.5495 11.5495 12.1546 12.1546 12.1724 12.1724 12.9394 12.9394 13.1046 13.1046 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 ( 9002 PWs) bands (ev): -68.2213 -68.2213 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -67.2538 -67.2538 -67.2538 -67.2538 -35.1692 -35.1692 -35.1690 -35.1690 -35.1685 -35.1685 -35.1684 -35.1684 -34.8915 -34.8915 -34.8914 -34.8914 -34.8907 -34.8907 -34.8906 -34.8906 -34.8708 -34.8708 -34.8705 -34.8705 -34.8699 -34.8699 -34.8697 -34.8697 -34.2305 -34.2305 -34.2303 -34.2303 -33.9483 -33.9483 -33.9477 -33.9477 -33.8571 -33.8571 -33.8562 -33.8562 -9.4641 -9.4641 -9.4584 -9.4584 -8.9327 -8.9327 -8.9245 -8.9245 -5.8738 -5.8738 -5.8693 -5.8693 0.4295 0.4295 0.4335 0.4335 0.6428 0.6428 0.6814 0.6814 1.1500 1.1500 1.1631 1.1631 2.1537 2.1537 2.1594 2.1594 2.7331 2.7331 2.8157 2.8157 3.8443 3.8443 4.0025 4.0025 4.0258 4.0258 4.1908 4.1908 4.4890 4.4890 4.7483 4.7483 5.3445 5.3445 5.4332 5.4332 9.5799 9.5799 9.5947 9.5947 10.3612 10.3612 10.4173 10.4173 11.3794 11.3794 11.3928 11.3928 11.9018 11.9018 11.9702 11.9702 12.6806 12.6806 13.0089 13.0090 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 0.0737 ( 9030 PWs) bands (ev): -68.2213 -68.2213 -68.2213 -68.2213 -68.2212 -68.2212 -68.2212 -68.2212 -67.2538 -67.2538 -67.2538 -67.2538 -35.1693 -35.1693 -35.1690 -35.1690 -35.1685 -35.1685 -35.1684 -35.1684 -34.8916 -34.8916 -34.8914 -34.8914 -34.8907 -34.8907 -34.8906 -34.8906 -34.8708 -34.8708 -34.8705 -34.8705 -34.8699 -34.8699 -34.8697 -34.8697 -34.2305 -34.2305 -34.2303 -34.2303 -33.9483 -33.9483 -33.9477 -33.9477 -33.8571 -33.8571 -33.8563 -33.8563 -9.4627 -9.4627 -9.4598 -9.4598 -8.9306 -8.9306 -8.9266 -8.9266 -5.8728 -5.8728 -5.8704 -5.8704 0.4304 0.4304 0.4392 0.4392 0.6425 0.6425 0.6682 0.6682 1.1540 1.1540 1.1678 1.1678 2.1550 2.1550 2.1578 2.1578 2.7507 2.7507 2.7931 2.7931 3.8703 3.8703 3.9432 3.9432 4.0754 4.0754 4.1530 4.1530 4.5655 4.5655 4.6922 4.6922 5.3690 5.3690 5.4132 5.4132 9.5668 9.5668 9.5953 9.5953 10.3641 10.3641 10.4196 10.4196 11.4190 11.4190 11.4322 11.4322 11.8743 11.8743 11.9249 11.9249 12.7236 12.7236 12.8700 12.8700 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 ( 9026 PWs) bands (ev): -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -67.2537 -67.2537 -67.2537 -67.2537 -35.1701 -35.1701 -35.1697 -35.1697 -35.1693 -35.1693 -35.1690 -35.1690 -34.8929 -34.8929 -34.8926 -34.8926 -34.8918 -34.8918 -34.8917 -34.8917 -34.8711 -34.8711 -34.8707 -34.8707 -34.8699 -34.8699 -34.8697 -34.8697 -34.2309 -34.2309 -34.2305 -34.2305 -33.9492 -33.9492 -33.9484 -33.9484 -33.8585 -33.8585 -33.8574 -33.8574 -9.3729 -9.3729 -9.3692 -9.3692 -8.8712 -8.8712 -8.8661 -8.8661 -5.7576 -5.7576 -5.7560 -5.7560 0.3019 0.3019 0.3600 0.3600 0.4858 0.4858 0.6309 0.6309 1.1892 1.1892 1.3965 1.3965 2.0388 2.0388 2.0393 2.0393 2.3448 2.3448 2.4798 2.4798 3.6702 3.6702 3.7486 3.7486 3.9338 3.9338 3.9985 3.9985 4.5070 4.5070 4.7723 4.7723 5.2433 5.2433 5.3495 5.3495 9.3422 9.3422 9.3553 9.3553 10.1665 10.1665 10.6274 10.6274 11.3402 11.3402 11.7155 11.7155 11.7691 11.7691 11.9763 11.9763 12.3752 12.3752 12.8491 12.8491 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 0.0737 ( 9026 PWs) bands (ev): -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -67.2537 -67.2537 -67.2537 -67.2537 -35.1701 -35.1701 -35.1697 -35.1697 -35.1693 -35.1693 -35.1690 -35.1690 -34.8929 -34.8929 -34.8926 -34.8926 -34.8918 -34.8918 -34.8917 -34.8917 -34.8711 -34.8711 -34.8707 -34.8707 -34.8699 -34.8699 -34.8697 -34.8697 -34.2309 -34.2309 -34.2305 -34.2305 -33.9492 -33.9492 -33.9484 -33.9484 -33.8584 -33.8584 -33.8574 -33.8574 -9.3720 -9.3720 -9.3702 -9.3702 -8.8699 -8.8699 -8.8674 -8.8674 -5.7574 -5.7574 -5.7562 -5.7562 0.3121 0.3121 0.3413 0.3413 0.5218 0.5218 0.5944 0.5944 1.2415 1.2415 1.3452 1.3452 2.0412 2.0412 2.0419 2.0419 2.3807 2.3807 2.4502 2.4502 3.6853 3.6853 3.7212 3.7212 3.9430 3.9430 3.9744 3.9744 4.5836 4.5836 4.7146 4.7146 5.2733 5.2733 5.3264 5.3264 9.3178 9.3178 9.3320 9.3320 10.3049 10.3049 10.5342 10.5342 11.4041 11.4041 11.5579 11.5579 11.9248 11.9248 12.0176 12.0176 12.3778 12.3778 12.6168 12.6168 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 ( 9006 PWs) bands (ev): -68.2213 -68.2213 -68.2213 -68.2213 -68.2212 -68.2212 -68.2212 -68.2212 -67.2538 -67.2538 -67.2538 -67.2538 -35.1692 -35.1692 -35.1690 -35.1690 -35.1683 -35.1683 -35.1682 -35.1682 -34.8915 -34.8915 -34.8913 -34.8913 -34.8904 -34.8904 -34.8902 -34.8902 -34.8709 -34.8709 -34.8705 -34.8705 -34.8699 -34.8699 -34.8697 -34.8697 -34.2305 -34.2305 -34.2302 -34.2302 -33.9483 -33.9483 -33.9475 -33.9475 -33.8571 -33.8571 -33.8559 -33.8559 -9.4800 -9.4800 -9.4739 -9.4739 -8.9435 -8.9435 -8.9347 -8.9347 -5.8942 -5.8942 -5.8890 -5.8890 0.4068 0.4068 0.4313 0.4313 0.8095 0.8095 0.8589 0.8589 1.1086 1.1086 1.1621 1.1621 1.9981 1.9981 2.0015 2.0015 2.9132 2.9132 3.0110 3.0110 3.6908 3.6908 3.8671 3.8671 4.1783 4.1783 4.3258 4.3258 4.5216 4.5216 4.7495 4.7495 5.1969 5.1969 5.2589 5.2589 9.7669 9.7669 9.8026 9.8026 10.6403 10.6403 10.7015 10.7015 11.0639 11.0639 11.4312 11.4312 11.6885 11.6885 11.8154 11.8154 13.1135 13.1135 13.5020 13.5020 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 0.0737 ( 9001 PWs) bands (ev): -68.2213 -68.2213 -68.2213 -68.2213 -68.2212 -68.2212 -68.2212 -68.2212 -67.2538 -67.2538 -67.2538 -67.2538 -35.1692 -35.1692 -35.1689 -35.1689 -35.1683 -35.1683 -35.1682 -35.1682 -34.8915 -34.8915 -34.8913 -34.8913 -34.8904 -34.8904 -34.8902 -34.8902 -34.8709 -34.8709 -34.8705 -34.8705 -34.8699 -34.8699 -34.8697 -34.8697 -34.2305 -34.2305 -34.2302 -34.2302 -33.9483 -33.9483 -33.9475 -33.9475 -33.8571 -33.8571 -33.8559 -33.8559 -9.4785 -9.4785 -9.4754 -9.4754 -8.9413 -8.9413 -8.9369 -8.9369 -5.8929 -5.8929 -5.8902 -5.8902 0.4154 0.4154 0.4278 0.4278 0.8102 0.8102 0.8327 0.8327 1.1356 1.1356 1.1601 1.1601 1.9978 1.9978 1.9994 1.9994 2.9296 2.9296 2.9774 2.9774 3.7415 3.7415 3.8391 3.8391 4.1906 4.1906 4.2798 4.2798 4.5917 4.5917 4.6968 4.6968 5.2177 5.2177 5.2472 5.2472 9.7776 9.7776 9.7965 9.7965 10.6115 10.6115 10.6415 10.6415 11.2192 11.2192 11.4559 11.4559 11.6394 11.6394 11.7573 11.7573 13.2156 13.2156 13.4731 13.4731 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 ( 9011 PWs) bands (ev): -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -67.2537 -67.2537 -67.2537 -67.2537 -35.1703 -35.1703 -35.1698 -35.1698 -35.1690 -35.1690 -35.1688 -35.1688 -34.8932 -34.8932 -34.8927 -34.8927 -34.8914 -34.8914 -34.8912 -34.8912 -34.8713 -34.8713 -34.8707 -34.8707 -34.8701 -34.8701 -34.8697 -34.8697 -34.2309 -34.2309 -34.2304 -34.2304 -33.9493 -33.9493 -33.9481 -33.9481 -33.8588 -33.8588 -33.8571 -33.8571 -9.3747 -9.3747 -9.3709 -9.3709 -8.8721 -8.8721 -8.8670 -8.8670 -5.7605 -5.7605 -5.7580 -5.7580 0.5061 0.5061 0.5280 0.5280 0.6024 0.6024 0.6411 0.6411 1.2083 1.2083 1.3532 1.3532 1.6787 1.6787 1.6837 1.6837 2.6141 2.6141 2.7165 2.7165 3.4394 3.4394 3.5882 3.5882 3.9581 3.9581 4.1022 4.1022 4.5826 4.5826 4.7735 4.7735 4.9039 4.9039 5.0013 5.0013 9.6301 9.6301 9.6755 9.6755 10.6523 10.6523 10.9025 10.9025 11.0922 11.0922 11.5468 11.5468 11.7088 11.7088 11.8890 11.8890 13.0030 13.0030 13.4035 13.4035 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 0.0737 ( 9015 PWs) bands (ev): -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -68.2212 -67.2537 -67.2537 -67.2537 -67.2537 -35.1703 -35.1703 -35.1698 -35.1698 -35.1690 -35.1690 -35.1688 -35.1688 -34.8931 -34.8931 -34.8927 -34.8927 -34.8914 -34.8914 -34.8912 -34.8912 -34.8713 -34.8713 -34.8707 -34.8707 -34.8701 -34.8701 -34.8697 -34.8697 -34.2310 -34.2310 -34.2304 -34.2304 -33.9493 -33.9493 -33.9481 -33.9481 -33.8588 -33.8588 -33.8571 -33.8571 -9.3737 -9.3737 -9.3718 -9.3718 -8.8708 -8.8708 -8.8682 -8.8682 -5.7602 -5.7602 -5.7583 -5.7583 0.5212 0.5212 0.5470 0.5470 0.5821 0.5821 0.6158 0.6158 1.2521 1.2521 1.3249 1.3249 1.6780 1.6780 1.6814 1.6814 2.6320 2.6320 2.6826 2.6826 3.4930 3.4930 3.5798 3.5798 3.9594 3.9594 4.0460 4.0460 4.6303 4.6303 4.7154 4.7154 4.9499 4.9499 4.9930 4.9930 9.6201 9.6201 9.6402 9.6402 10.7667 10.7667 10.8761 10.8761 11.1513 11.1513 11.3664 11.3664 11.8074 11.8074 11.8875 11.8875 13.0750 13.0750 13.3034 13.3034 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 ( 9008 PWs) bands (ev): -68.2211 -68.2211 -68.2211 -68.2211 -68.2211 -68.2211 -68.2211 -68.2211 -67.2537 -67.2537 -67.2537 -67.2537 -35.1707 -35.1707 -35.1701 -35.1701 -35.1693 -35.1693 -35.1691 -35.1691 -34.8938 -34.8938 -34.8933 -34.8933 -34.8918 -34.8918 -34.8916 -34.8916 -34.8715 -34.8715 -34.8707 -34.8707 -34.8701 -34.8701 -34.8697 -34.8697 -34.2311 -34.2311 -34.2305 -34.2305 -33.9497 -33.9497 -33.9484 -33.9484 -33.8595 -33.8595 -33.8575 -33.8575 -9.3334 -9.3334 -9.3305 -9.3305 -8.8446 -8.8446 -8.8408 -8.8408 -5.7079 -5.7079 -5.7061 -5.7061 0.4637 0.4637 0.5128 0.5128 0.5357 0.5357 0.7027 0.7027 1.2400 1.2400 1.4899 1.4899 1.5428 1.5428 1.5553 1.5553 2.4711 2.4711 2.5847 2.5847 3.3715 3.3715 3.4787 3.4787 3.8848 3.8848 3.9944 3.9944 4.6100 4.6100 4.7769 4.7769 4.7926 4.7926 4.9092 4.9092 9.4994 9.4994 9.6461 9.6461 10.5173 10.5173 10.9232 10.9232 10.9458 10.9458 11.6614 11.6614 11.8248 11.8248 12.3950 12.3950 12.6281 12.6281 13.1126 13.1126 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 0.0737 ( 9020 PWs) bands (ev): -68.2211 -68.2211 -68.2211 -68.2211 -68.2211 -68.2211 -68.2211 -68.2211 -67.2537 -67.2537 -67.2537 -67.2537 -35.1707 -35.1707 -35.1701 -35.1701 -35.1693 -35.1693 -35.1691 -35.1691 -34.8938 -34.8938 -34.8933 -34.8933 -34.8918 -34.8918 -34.8916 -34.8916 -34.8715 -34.8715 -34.8707 -34.8707 -34.8701 -34.8701 -34.8697 -34.8697 -34.2311 -34.2311 -34.2305 -34.2305 -33.9497 -33.9497 -33.9484 -33.9484 -33.8595 -33.8595 -33.8575 -33.8575 -9.3327 -9.3327 -9.3312 -9.3312 -8.8436 -8.8436 -8.8417 -8.8417 -5.7079 -5.7079 -5.7061 -5.7061 0.4704 0.4704 0.4959 0.4959 0.5756 0.5756 0.6564 0.6564 1.3078 1.3078 1.4310 1.4310 1.5486 1.5486 1.5546 1.5546 2.4937 2.4937 2.5504 2.5504 3.4254 3.4254 3.4897 3.4897 3.8666 3.8666 3.9328 3.9328 4.6376 4.6376 4.7191 4.7191 4.8530 4.8530 4.9121 4.9121 9.5015 9.5015 9.5644 9.5644 10.7300 10.7300 10.9178 10.9178 10.9770 10.9770 11.2941 11.2941 12.1131 12.1131 12.3229 12.3229 12.7759 12.7759 13.1525 13.1525 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 ( 9008 PWs) bands (ev): -68.2211 -68.2211 -68.2211 -68.2211 -68.2211 -68.2211 -68.2211 -68.2211 -67.2537 -67.2537 -67.2536 -67.2536 -35.1709 -35.1709 -35.1703 -35.1703 -35.1693 -35.1693 -35.1691 -35.1691 -34.8941 -34.8941 -34.8935 -34.8935 -34.8919 -34.8919 -34.8916 -34.8916 -34.8717 -34.8717 -34.8707 -34.8707 -34.8703 -34.8703 -34.8698 -34.8698 -34.2312 -34.2312 -34.2305 -34.2305 -33.9499 -33.9499 -33.9484 -33.9484 -33.8599 -33.8599 -33.8576 -33.8576 -9.3185 -9.3185 -9.3159 -9.3159 -8.8346 -8.8346 -8.8312 -8.8312 -5.6893 -5.6893 -5.6871 -5.6871 0.5610 0.5610 0.6894 0.6894 0.7366 0.7366 0.7388 0.7388 1.1688 1.1688 1.1848 1.1848 1.2741 1.2741 1.5141 1.5141 2.6996 2.6996 2.7707 2.7707 3.0794 3.0794 3.1290 3.1290 4.0712 4.0712 4.1122 4.1122 4.4911 4.4911 4.5968 4.5968 4.6742 4.6742 4.7583 4.7583 9.7179 9.7179 9.9664 9.9664 10.1196 10.1196 10.5884 10.5884 11.5649 11.5649 11.6527 11.6527 12.1376 12.1376 12.2474 12.2474 12.7173 12.7173 13.2149 13.2149 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 0.0737 ( 9010 PWs) bands (ev): -68.2211 -68.2211 -68.2211 -68.2211 -68.2211 -68.2211 -68.2211 -68.2211 -67.2537 -67.2537 -67.2536 -67.2536 -35.1709 -35.1709 -35.1703 -35.1703 -35.1693 -35.1693 -35.1691 -35.1691 -34.8941 -34.8941 -34.8936 -34.8936 -34.8919 -34.8919 -34.8915 -34.8915 -34.8717 -34.8717 -34.8707 -34.8707 -34.8702 -34.8702 -34.8698 -34.8698 -34.2312 -34.2312 -34.2305 -34.2305 -33.9499 -33.9499 -33.9484 -33.9484 -33.8599 -33.8599 -33.8576 -33.8576 -9.3179 -9.3179 -9.3165 -9.3165 -8.8338 -8.8338 -8.8320 -8.8320 -5.6893 -5.6893 -5.6872 -5.6872 0.5945 0.5945 0.6721 0.6721 0.7095 0.7095 0.7267 0.7267 1.1786 1.1786 1.1889 1.1889 1.3392 1.3392 1.4589 1.4589 2.6847 2.6847 2.7170 2.7170 3.1479 3.1479 3.1805 3.1805 4.0279 4.0279 4.0577 4.0577 4.4938 4.4938 4.5445 4.5445 4.7490 4.7490 4.7837 4.7837 9.7005 9.7005 9.7727 9.7727 10.3867 10.3867 10.5727 10.5727 11.5828 11.5828 11.6270 11.6270 12.1471 12.1471 12.2068 12.2068 12.7895 12.7895 12.9912 12.9912 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 7.1403 ev ! total energy = -896.57752086 Ry Harris-Foulkes estimate = -896.57752086 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -675.39154357 Ry hartree contribution = 352.98490931 Ry xc contribution = -146.72488229 Ry ewald contribution = -427.44600431 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Mg3BN3.save init_run : 3.69s CPU 3.95s WALL ( 1 calls) electrons : 121.88s CPU 125.50s WALL ( 1 calls) Called by init_run: wfcinit : 3.21s CPU 3.39s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 107.70s CPU 110.72s WALL ( 10 calls) sum_band : 13.68s CPU 13.80s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.08s WALL ( 11 calls) newd : 0.29s CPU 0.31s WALL ( 11 calls) mix_rho : 0.05s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.32s WALL ( 588 calls) cegterg : 105.44s CPU 106.51s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.45s WALL ( 280 calls) addusdens : 0.29s CPU 0.29s WALL ( 10 calls) Called by *egterg: h_psi : 62.10s CPU 62.88s WALL ( 1294 calls) s_psi : 3.46s CPU 3.49s WALL ( 1294 calls) g_psi : 0.16s CPU 0.18s WALL ( 986 calls) cdiaghg : 25.55s CPU 25.93s WALL ( 1266 calls) cegterg:over : 5.60s CPU 5.57s WALL ( 986 calls) cegterg:upda : 4.89s CPU 4.86s WALL ( 986 calls) cegterg:last : 1.75s CPU 1.75s WALL ( 280 calls) cdiaghg:chol : 1.48s CPU 1.58s WALL ( 1266 calls) cdiaghg:inve : 1.21s CPU 1.17s WALL ( 1266 calls) cdiaghg:para : 2.03s CPU 2.14s WALL ( 2532 calls) Called by h_psi: h_psi:vloc : 52.92s CPU 53.74s WALL ( 1294 calls) h_psi:vnl : 8.92s CPU 8.89s WALL ( 1294 calls) add_vuspsi : 4.02s CPU 4.01s WALL ( 1294 calls) General routines calbec : 6.60s CPU 6.64s WALL ( 1574 calls) fft : 0.10s CPU 0.16s WALL ( 325 calls) ffts : 0.03s CPU 0.02s WALL ( 84 calls) fftw : 58.30s CPU 59.05s WALL ( 415340 calls) interpolate : 0.07s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 19.21s CPU 19.07s WALL ( 415749 calls) PWSCF : 2m11.01s CPU 2m19.06s WALL This run was terminated on: 15:45: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=