Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:57:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 19 5 1886 1867 281 Max 21 20 6 1902 1894 304 Sum 721 703 199 68111 67649 10547 bravais-lattice index = 14 lattice parameter (alat) = 5.6767 a.u. unit-cell volume = 701.4208 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 321.0000 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)= 5.676737 celldm(2)= 1.000000 celldm(3)= 4.427430 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 4.427430 ) 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 0.225865 ) PseudoPot. # 1 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 PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 N 5.00 14.00670 N( 1.00) Ti 12.00 47.86700 Ti( 1.00) Ga 13.00 69.72300 Ga( 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 ) ( -2.2137150 ) 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 ) ( 2.2137150 ) 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 ) ( -2.2137150 ) 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 ) ( -2.2137150 ) 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 ) ( 2.2137150 ) 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 ) ( 2.2137150 ) 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 ) ( 2.2137150 ) 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 ) ( -2.2137150 ) 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 ) ( 2.2137150 ) 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 ) ( 2.2137150 ) 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 ) ( -2.2137150 ) 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 ) ( -2.2137150 ) 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 0.0752882), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0752882), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0752882), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0752882), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0752882), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0752882), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0752882), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0752882), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0752882), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0752882), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0752882), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0752882), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0752882), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0752882), 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: 68111 G-vectors FFT dimensions: ( 36, 36, 144) Smooth grid: 67649 G-vectors FFT dimensions: ( 36, 36, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 512, 100) NL pseudopotentials 0.91 Mb ( 256, 232) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1888) G-vector shells 0.01 Mb ( 906) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.12 Mb ( 512, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.71 Mb ( 232, 2, 100) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 83.54682, renormalised to 84.00000 Starting wfc are 52 randomized atomic wfcs + 48 random wfc total cpu time spent up to now is 4.0 secs per-process dynamical memory: 47.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.9 total cpu time spent up to now is 25.9 secs total energy = -844.07322479 Ry Harris-Foulkes estimate = -845.52442498 Ry estimated scf accuracy < 1.78057728 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 6.1 total cpu time spent up to now is 42.6 secs total energy = -843.37078526 Ry Harris-Foulkes estimate = -846.88160515 Ry estimated scf accuracy < 10.48854944 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 4.2 total cpu time spent up to now is 53.6 secs total energy = -845.09041736 Ry Harris-Foulkes estimate = -845.23224714 Ry estimated scf accuracy < 0.44547123 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-04, avg # of iterations = 3.1 total cpu time spent up to now is 62.0 secs total energy = -845.14920586 Ry Harris-Foulkes estimate = -845.16638377 Ry estimated scf accuracy < 0.05360880 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-05, avg # of iterations = 4.9 total cpu time spent up to now is 71.7 secs total energy = -845.15429574 Ry Harris-Foulkes estimate = -845.15696082 Ry estimated scf accuracy < 0.00665313 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-06, avg # of iterations = 6.9 total cpu time spent up to now is 84.7 secs total energy = -845.15593795 Ry Harris-Foulkes estimate = -845.15616254 Ry estimated scf accuracy < 0.00049882 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-07, avg # of iterations = 2.8 total cpu time spent up to now is 94.3 secs total energy = -845.15601493 Ry Harris-Foulkes estimate = -845.15602663 Ry estimated scf accuracy < 0.00003511 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-08, avg # of iterations = 4.0 total cpu time spent up to now is 104.1 secs total energy = -845.15602452 Ry Harris-Foulkes estimate = -845.15602483 Ry estimated scf accuracy < 0.00000075 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-10, avg # of iterations = 4.0 total cpu time spent up to now is 115.4 secs total energy = -845.15602475 Ry Harris-Foulkes estimate = -845.15602481 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-10, avg # of iterations = 3.1 total cpu time spent up to now is 123.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8375 PWs) bands (ev): -42.8214 -42.8214 -42.8212 -42.8212 -42.7727 -42.7727 -42.7724 -42.7724 -19.5124 -19.5124 -19.5081 -19.5081 -19.3277 -19.3277 -19.3248 -19.3248 -18.8708 -18.8708 -18.8683 -18.8683 -18.6967 -18.6967 -18.6922 -18.6922 -18.6505 -18.6505 -18.6504 -18.6504 -18.6222 -18.6222 -18.6220 -18.6220 -1.3790 -1.3790 -1.3546 -1.3546 -0.3284 -0.3284 -0.3284 -0.3284 -0.2723 -0.2723 -0.2692 -0.2692 0.1060 0.1060 0.1060 0.1060 0.1769 0.1769 0.1790 0.1790 0.2292 0.2292 0.2294 0.2294 4.8724 4.8724 5.1751 5.1751 7.6696 7.6696 8.5656 8.5656 10.3792 10.3792 10.3854 10.3854 10.3933 10.3933 10.3995 10.3995 11.0509 11.0509 12.5784 12.5784 13.5768 13.5768 14.2844 14.2844 14.7229 14.7229 14.7534 14.7534 14.7605 14.7605 14.7907 14.7907 15.6300 15.6300 15.6480 15.6480 15.7399 15.7399 15.7553 15.7553 16.1310 16.1310 16.1394 16.1396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9491 0.9491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0753 ( 8352 PWs) bands (ev): -42.8213 -42.8213 -42.8212 -42.8212 -42.7726 -42.7726 -42.7725 -42.7725 -19.5113 -19.5113 -19.5092 -19.5092 -19.3269 -19.3269 -19.3255 -19.3255 -18.8702 -18.8702 -18.8689 -18.8689 -18.6956 -18.6956 -18.6933 -18.6933 -18.6505 -18.6505 -18.6505 -18.6505 -18.6221 -18.6221 -18.6221 -18.6221 -1.3730 -1.3730 -1.3608 -1.3608 -0.3284 -0.3284 -0.3284 -0.3284 -0.2715 -0.2715 -0.2700 -0.2700 0.1060 0.1060 0.1060 0.1060 0.1774 0.1774 0.1785 0.1785 0.2293 0.2293 0.2293 0.2293 4.9393 4.9393 5.0893 5.0893 7.8713 7.8713 8.3080 8.3080 10.3827 10.3827 10.3889 10.3889 10.3897 10.3897 10.3960 10.3960 11.4022 11.4022 12.1124 12.1124 13.8694 13.8694 14.1794 14.1794 14.7324 14.7324 14.7512 14.7512 14.7628 14.7628 14.7815 14.7815 15.6558 15.6558 15.6733 15.6733 15.7107 15.7107 15.7269 15.7269 16.1384 16.1385 16.1463 16.1464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8412 PWs) bands (ev): -42.8147 -42.8147 -42.8144 -42.8144 -42.7681 -42.7681 -42.7678 -42.7678 -19.5128 -19.5128 -19.5090 -19.5090 -19.3431 -19.3431 -19.3406 -19.3406 -18.8817 -18.8817 -18.8792 -18.8792 -18.7128 -18.7128 -18.7088 -18.7088 -18.6704 -18.6704 -18.6701 -18.6701 -18.6448 -18.6448 -18.6447 -18.6447 -1.2956 -1.2956 -1.2767 -1.2767 -0.3245 -0.3245 -0.3243 -0.3243 -0.2677 -0.2677 -0.2658 -0.2658 0.1124 0.1124 0.1124 0.1124 0.1801 0.1801 0.1814 0.1814 0.2229 0.2229 0.2237 0.2237 5.0882 5.0882 5.3451 5.3451 7.8798 7.8798 8.6934 8.6934 9.8957 9.8957 10.1279 10.1279 10.3744 10.3744 10.3862 10.3862 11.4547 11.4547 12.4807 12.4807 13.6760 13.6760 14.3172 14.3172 14.3524 14.3524 14.4775 14.4775 14.8973 14.8973 14.9370 14.9370 15.2003 15.2003 15.4892 15.4892 15.5756 15.5756 15.6379 15.6379 16.0681 16.0681 16.1400 16.1400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6264 0.6264 0.1118 0.1118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0753 ( 8416 PWs) bands (ev): -42.8146 -42.8146 -42.8145 -42.8145 -42.7680 -42.7680 -42.7679 -42.7679 -19.5119 -19.5119 -19.5099 -19.5099 -19.3425 -19.3425 -19.3412 -19.3412 -18.8811 -18.8811 -18.8798 -18.8798 -18.7118 -18.7118 -18.7098 -18.7098 -18.6703 -18.6703 -18.6702 -18.6702 -18.6448 -18.6448 -18.6447 -18.6447 -1.2909 -1.2909 -1.2815 -1.2815 -0.3245 -0.3245 -0.3243 -0.3243 -0.2672 -0.2672 -0.2662 -0.2662 0.1124 0.1124 0.1124 0.1124 0.1804 0.1804 0.1811 0.1811 0.2231 0.2231 0.2235 0.2235 5.1460 5.1460 5.2736 5.2736 8.0572 8.0572 8.4509 8.4509 9.9950 9.9950 10.0980 10.0980 10.3773 10.3773 10.3833 10.3833 11.6696 11.6696 12.1624 12.1624 13.9051 13.9051 14.2141 14.2141 14.3691 14.3691 14.4153 14.4153 14.9065 14.9065 14.9262 14.9262 15.3084 15.3084 15.4907 15.4907 15.5256 15.5256 15.5994 15.5994 16.0860 16.0860 16.1212 16.1212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0355 0.0355 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 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 ( 8452 PWs) bands (ev): -42.7968 -42.7968 -42.7966 -42.7966 -42.7563 -42.7563 -42.7561 -42.7561 -19.5194 -19.5194 -19.5167 -19.5167 -19.3896 -19.3896 -19.3878 -19.3878 -18.9097 -18.9097 -18.9073 -18.9073 -18.7701 -18.7701 -18.7676 -18.7676 -18.7208 -18.7208 -18.7204 -18.7204 -18.6772 -18.6772 -18.6759 -18.6759 -1.0814 -1.0814 -1.0750 -1.0750 -0.3198 -0.3198 -0.3192 -0.3192 -0.2604 -0.2604 -0.2575 -0.2575 0.1267 0.1267 0.1268 0.1268 0.1881 0.1881 0.1908 0.1908 0.2141 0.2141 0.2152 0.2152 5.7214 5.7214 5.8724 5.8724 8.4129 8.4129 9.0017 9.0017 9.1835 9.1835 9.5540 9.5540 10.3303 10.3303 10.3390 10.3390 11.8302 11.8302 12.4130 12.4130 13.4963 13.4963 13.7404 13.7404 13.9423 13.9423 14.5692 14.5692 14.8735 14.8735 15.2280 15.2280 15.3319 15.3319 15.4404 15.4404 15.5565 15.5566 15.7226 15.7227 15.8883 15.8884 16.1624 16.1626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0753 ( 8441 PWs) bands (ev): -42.7967 -42.7967 -42.7966 -42.7966 -42.7563 -42.7563 -42.7562 -42.7562 -19.5187 -19.5187 -19.5174 -19.5174 -19.3891 -19.3891 -19.3882 -19.3882 -18.9091 -18.9091 -18.9079 -18.9079 -18.7695 -18.7695 -18.7682 -18.7682 -18.7207 -18.7207 -18.7205 -18.7205 -18.6769 -18.6769 -18.6763 -18.6763 -1.0798 -1.0798 -1.0766 -1.0766 -0.3197 -0.3197 -0.3194 -0.3194 -0.2597 -0.2597 -0.2583 -0.2583 0.1267 0.1267 0.1268 0.1268 0.1888 0.1888 0.1902 0.1902 0.2144 0.2144 0.2149 0.2149 5.7568 5.7568 5.8321 5.8321 8.5226 8.5226 8.7829 8.7829 9.3449 9.3449 9.4960 9.4960 10.3325 10.3325 10.3368 10.3368 11.9661 11.9661 12.2527 12.2527 13.5576 13.5576 13.6653 13.6653 14.0880 14.0880 14.3604 14.3604 15.0763 15.0763 15.2502 15.2502 15.2989 15.2989 15.3276 15.3276 15.5995 15.5995 15.6804 15.6804 15.9666 15.9666 16.0990 16.0990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0655 0.0655 0.0000 0.0000 0.0000 0.0000 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 ( 8454 PWs) bands (ev): -42.7738 -42.7738 -42.7737 -42.7737 -42.7425 -42.7425 -42.7423 -42.7423 -19.5398 -19.5398 -19.5383 -19.5383 -19.4602 -19.4602 -19.4590 -19.4590 -18.9405 -18.9405 -18.9385 -18.9385 -18.8472 -18.8472 -18.8457 -18.8457 -18.7706 -18.7706 -18.7696 -18.7696 -18.6971 -18.6971 -18.6954 -18.6954 -0.8293 -0.8293 -0.8255 -0.8255 -0.3231 -0.3231 -0.3222 -0.3222 -0.2598 -0.2598 -0.2529 -0.2529 0.1349 0.1349 0.1355 0.1355 0.1895 0.1895 0.1941 0.1941 0.2326 0.2326 0.2332 0.2332 6.6456 6.6456 6.8478 6.8478 8.4752 8.4752 8.9759 8.9759 9.0815 9.0815 9.3251 9.3251 10.2363 10.2363 10.2465 10.2465 11.9762 11.9762 12.6471 12.6471 12.8953 12.8953 13.2146 13.2146 13.6634 13.6634 13.7341 13.7341 15.3588 15.3588 15.4789 15.4789 15.5248 15.5248 15.6433 15.6433 15.7439 15.7439 16.1431 16.1432 16.1750 16.1750 16.2651 16.2651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.0753 ( 8487 PWs) bands (ev): -42.7738 -42.7738 -42.7737 -42.7737 -42.7425 -42.7425 -42.7424 -42.7424 -19.5394 -19.5394 -19.5387 -19.5387 -19.4599 -19.4599 -19.4593 -19.4593 -18.9400 -18.9400 -18.9390 -18.9390 -18.8468 -18.8468 -18.8461 -18.8461 -18.7703 -18.7703 -18.7698 -18.7698 -18.6967 -18.6967 -18.6958 -18.6958 -0.8284 -0.8284 -0.8265 -0.8265 -0.3228 -0.3228 -0.3224 -0.3224 -0.2581 -0.2581 -0.2546 -0.2546 0.1350 0.1350 0.1353 0.1353 0.1906 0.1906 0.1929 0.1929 0.2328 0.2328 0.2331 0.2331 6.6900 6.6900 6.7901 6.7901 8.5918 8.5918 8.8260 8.8260 9.1669 9.1669 9.2695 9.2695 10.2388 10.2388 10.2439 10.2439 12.1225 12.1225 12.4330 12.4330 13.0245 13.0245 13.1599 13.1599 13.6862 13.6862 13.7220 13.7220 15.3608 15.3608 15.4148 15.4148 15.5318 15.5318 15.6584 15.6584 15.8236 15.8236 16.0571 16.0571 16.1878 16.1878 16.2409 16.2409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 8486 PWs) bands (ev): -42.7538 -42.7538 -42.7537 -42.7537 -42.7327 -42.7327 -42.7325 -42.7325 -19.5653 -19.5653 -19.5645 -19.5645 -19.5296 -19.5296 -19.5288 -19.5288 -18.9573 -18.9573 -18.9560 -18.9560 -18.9097 -18.9097 -18.9086 -18.9086 -18.7954 -18.7954 -18.7939 -18.7939 -18.7115 -18.7115 -18.7099 -18.7099 -0.6307 -0.6307 -0.6275 -0.6275 -0.3311 -0.3311 -0.3305 -0.3305 -0.2642 -0.2642 -0.2580 -0.2580 0.1294 0.1294 0.1302 0.1302 0.1997 0.1997 0.2023 0.2023 0.2601 0.2601 0.2612 0.2612 7.5379 7.5379 8.0629 8.0629 8.2567 8.2567 8.8569 8.8569 9.3722 9.3722 9.4829 9.4829 10.1361 10.1361 10.1512 10.1512 12.1161 12.1161 12.2648 12.2648 12.3260 12.3260 12.7793 12.7793 12.8884 12.8884 12.9708 12.9708 15.5054 15.5054 15.5392 15.5392 15.7210 15.7210 16.0016 16.0016 16.1271 16.1271 16.1476 16.1476 16.4335 16.4335 16.6627 16.6629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0753 ( 8504 PWs) bands (ev): -42.7538 -42.7538 -42.7537 -42.7537 -42.7326 -42.7326 -42.7325 -42.7325 -19.5651 -19.5651 -19.5647 -19.5647 -19.5294 -19.5294 -19.5290 -19.5290 -18.9570 -18.9570 -18.9563 -18.9563 -18.9094 -18.9094 -18.9089 -18.9089 -18.7950 -18.7950 -18.7943 -18.7943 -18.7111 -18.7111 -18.7103 -18.7103 -0.6299 -0.6299 -0.6283 -0.6283 -0.3309 -0.3309 -0.3306 -0.3306 -0.2627 -0.2627 -0.2595 -0.2595 0.1296 0.1296 0.1300 0.1300 0.2003 0.2003 0.2016 0.2016 0.2604 0.2604 0.2610 0.2610 7.6138 7.6138 7.8265 7.8265 8.5180 8.5180 8.7694 8.7694 9.3912 9.3912 9.4452 9.4452 10.1399 10.1399 10.1474 10.1474 12.1241 12.1241 12.1700 12.1700 12.4935 12.4935 12.6859 12.6859 12.9203 12.9203 12.9562 12.9562 15.5295 15.5295 15.5462 15.5462 15.7931 15.7931 15.9758 15.9758 16.0109 16.0109 16.0823 16.0823 16.5362 16.5362 16.6328 16.6328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 8486 PWs) bands (ev): -42.7454 -42.7454 -42.7452 -42.7452 -42.7297 -42.7297 -42.7296 -42.7296 -19.5725 -19.5725 -19.5717 -19.5717 -19.5634 -19.5634 -19.5629 -19.5629 -18.9575 -18.9575 -18.9565 -18.9565 -18.9374 -18.9374 -18.9362 -18.9362 -18.8012 -18.8012 -18.7997 -18.7997 -18.7174 -18.7174 -18.7159 -18.7159 -0.5568 -0.5568 -0.5506 -0.5506 -0.3352 -0.3352 -0.3351 -0.3351 -0.2682 -0.2682 -0.2620 -0.2620 0.1250 0.1250 0.1257 0.1257 0.2056 0.2056 0.2087 0.2087 0.2721 0.2721 0.2735 0.2735 7.7718 7.7718 7.9137 7.9137 9.2424 9.2424 9.4289 9.4289 9.5006 9.5006 9.6690 9.6690 10.0937 10.0937 10.1112 10.1112 10.7776 10.7776 11.3344 11.3344 12.3539 12.3539 12.5490 12.5490 13.0072 13.0072 13.0155 13.0155 15.5390 15.5390 15.6053 15.6053 15.7797 15.7797 15.9913 15.9913 16.2521 16.2521 16.3205 16.3205 16.5881 16.5881 16.7938 16.7938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0753 ( 8490 PWs) bands (ev): -42.7453 -42.7453 -42.7453 -42.7453 -42.7297 -42.7297 -42.7296 -42.7296 -19.5723 -19.5723 -19.5719 -19.5719 -19.5633 -19.5633 -19.5630 -19.5630 -18.9573 -18.9573 -18.9568 -18.9568 -18.9371 -18.9371 -18.9365 -18.9365 -18.8008 -18.8008 -18.8001 -18.8001 -18.7170 -18.7170 -18.7162 -18.7162 -0.5553 -0.5553 -0.5522 -0.5522 -0.3352 -0.3352 -0.3351 -0.3351 -0.2667 -0.2667 -0.2636 -0.2636 0.1252 0.1252 0.1255 0.1255 0.2064 0.2064 0.2080 0.2080 0.2724 0.2724 0.2732 0.2732 7.8054 7.8054 7.8762 7.8762 9.2683 9.2683 9.3440 9.3440 9.5801 9.5801 9.6467 9.6467 10.0981 10.0981 10.1068 10.1068 10.9039 10.9039 11.1779 11.1779 12.4192 12.4192 12.5126 12.5126 13.0104 13.0104 13.0146 13.0146 15.5523 15.5523 15.5861 15.5861 15.8631 15.8631 16.0774 16.0774 16.0856 16.0856 16.2494 16.2494 16.6889 16.6889 16.7711 16.7711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 8436 PWs) bands (ev): -42.8024 -42.8024 -42.8022 -42.8022 -42.7599 -42.7599 -42.7597 -42.7597 -19.5163 -19.5163 -19.5133 -19.5133 -19.3739 -19.3739 -19.3719 -19.3719 -18.9006 -18.9006 -18.8981 -18.8981 -18.7516 -18.7516 -18.7489 -18.7489 -18.7030 -18.7030 -18.7028 -18.7028 -18.6733 -18.6733 -18.6723 -18.6723 -1.1468 -1.1468 -1.1370 -1.1370 -0.3203 -0.3203 -0.3179 -0.3179 -0.2628 -0.2628 -0.2600 -0.2600 0.1200 0.1200 0.1230 0.1230 0.1888 0.1888 0.1897 0.1897 0.2127 0.2127 0.2156 0.2156 5.5159 5.5159 5.6919 5.6919 8.2584 8.2584 8.9125 8.9125 9.3946 9.3946 9.7346 9.7346 10.2914 10.2914 10.3272 10.3272 11.8186 11.8186 12.3846 12.3846 13.7750 13.7750 13.8185 13.8185 13.9856 13.9856 14.6286 14.6286 14.8669 14.8669 15.0634 15.0634 15.0874 15.0874 15.3160 15.3160 15.4474 15.4474 15.7788 15.7788 16.1417 16.1417 16.2632 16.2632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0753 ( 8436 PWs) bands (ev): -42.8023 -42.8023 -42.8022 -42.8022 -42.7599 -42.7599 -42.7597 -42.7597 -19.5156 -19.5156 -19.5141 -19.5141 -19.3734 -19.3734 -19.3724 -19.3724 -18.9000 -18.9000 -18.8987 -18.8987 -18.7509 -18.7509 -18.7495 -18.7495 -18.7031 -18.7031 -18.7028 -18.7028 -18.6731 -18.6731 -18.6725 -18.6725 -1.1444 -1.1444 -1.1395 -1.1395 -0.3203 -0.3203 -0.3179 -0.3179 -0.2627 -0.2627 -0.2601 -0.2601 0.1200 0.1200 0.1230 0.1230 0.1888 0.1888 0.1897 0.1897 0.2130 0.2130 0.2153 0.2153 5.5568 5.5568 5.6445 5.6445 8.3881 8.3881 8.6929 8.6929 9.5377 9.5377 9.6857 9.6857 10.2994 10.2994 10.3173 10.3173 11.9447 11.9447 12.2231 12.2231 13.7914 13.7914 13.8207 13.8207 14.1179 14.1179 14.4200 14.4200 14.9117 14.9117 14.9989 14.9989 15.2957 15.2957 15.3355 15.3355 15.4406 15.4406 15.6455 15.6455 16.1740 16.1740 16.2342 16.2343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0000 ( 8472 PWs) bands (ev): -42.7819 -42.7819 -42.7817 -42.7817 -42.7471 -42.7471 -42.7470 -42.7470 -19.5300 -19.5300 -19.5282 -19.5282 -19.4317 -19.4317 -19.4304 -19.4304 -18.9272 -18.9272 -18.9251 -18.9251 -18.8212 -18.8212 -18.8195 -18.8195 -18.7552 -18.7552 -18.7544 -18.7544 -18.6985 -18.6985 -18.6967 -18.6967 -0.9138 -0.9138 -0.9121 -0.9121 -0.3175 -0.3175 -0.3133 -0.3133 -0.2608 -0.2608 -0.2545 -0.2545 0.1268 0.1268 0.1321 0.1321 0.1956 0.1956 0.1997 0.1997 0.2161 0.2161 0.2182 0.2182 6.3315 6.3315 6.4184 6.4184 8.7436 8.7436 8.9161 8.9161 9.1738 9.1738 9.2467 9.2467 10.1062 10.1062 10.2165 10.2165 12.0741 12.0741 12.4471 12.4471 13.1832 13.1832 13.6117 13.6117 13.9196 13.9196 14.1425 14.1425 14.7380 14.7380 15.0422 15.0422 15.1798 15.1798 15.7365 15.7365 15.9522 15.9522 15.9632 15.9632 16.0182 16.0182 16.2762 16.2762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.0753 ( 8470 PWs) bands (ev): -42.7819 -42.7819 -42.7818 -42.7818 -42.7471 -42.7471 -42.7470 -42.7470 -19.5296 -19.5296 -19.5286 -19.5286 -19.4314 -19.4314 -19.4307 -19.4307 -18.9267 -18.9267 -18.9256 -18.9256 -18.8207 -18.8207 -18.8199 -18.8199 -18.7551 -18.7551 -18.7544 -18.7544 -18.6981 -18.6981 -18.6971 -18.6971 -0.9135 -0.9135 -0.9124 -0.9124 -0.3175 -0.3175 -0.3132 -0.3132 -0.2603 -0.2603 -0.2550 -0.2550 0.1268 0.1268 0.1321 0.1321 0.1960 0.1960 0.1993 0.1993 0.2161 0.2161 0.2182 0.2182 6.3524 6.3524 6.3958 6.3958 8.7890 8.7890 8.8758 8.8758 9.1882 9.1882 9.2242 9.2242 10.1332 10.1332 10.1879 10.1879 12.1634 12.1634 12.3476 12.3476 13.2659 13.2659 13.4573 13.4573 14.0444 14.0444 14.1535 14.1535 14.7175 14.7175 14.8642 14.8642 15.4135 15.4135 15.6674 15.6674 15.9397 15.9397 15.9659 15.9659 16.0484 16.0484 16.1950 16.1950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.0000 ( 8510 PWs) bands (ev): -42.7603 -42.7603 -42.7601 -42.7601 -42.7355 -42.7355 -42.7353 -42.7353 -19.5536 -19.5536 -19.5526 -19.5526 -19.5000 -19.5000 -19.4992 -19.4992 -18.9486 -18.9486 -18.9471 -18.9471 -18.8894 -18.8894 -18.8883 -18.8883 -18.7951 -18.7951 -18.7937 -18.7937 -18.7179 -18.7179 -18.7161 -18.7161 -0.6918 -0.6918 -0.6868 -0.6868 -0.3206 -0.3206 -0.3160 -0.3160 -0.2632 -0.2632 -0.2555 -0.2555 0.1301 0.1301 0.1321 0.1321 0.1952 0.1952 0.1977 0.1977 0.2429 0.2429 0.2438 0.2438 7.2995 7.2995 7.6269 7.6269 8.3146 8.3146 8.8431 8.8431 9.3148 9.3148 9.4321 9.4321 9.9620 9.9620 10.0812 10.0812 12.2266 12.2266 12.6932 12.6932 12.7303 12.7303 13.0461 13.0461 13.3023 13.3023 13.3915 13.3915 14.9131 14.9131 14.9223 14.9223 15.6622 15.6622 15.8445 15.8445 15.9710 15.9710 16.2167 16.2167 16.4719 16.4719 16.6685 16.6685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.0753 ( 8487 PWs) bands (ev): -42.7602 -42.7602 -42.7602 -42.7602 -42.7354 -42.7354 -42.7353 -42.7353 -19.5533 -19.5533 -19.5528 -19.5528 -19.4998 -19.4998 -19.4994 -19.4994 -18.9482 -18.9482 -18.9474 -18.9474 -18.8891 -18.8891 -18.8885 -18.8885 -18.7949 -18.7949 -18.7940 -18.7940 -18.7175 -18.7175 -18.7166 -18.7166 -0.6907 -0.6907 -0.6879 -0.6879 -0.3207 -0.3207 -0.3160 -0.3160 -0.2624 -0.2624 -0.2563 -0.2563 0.1301 0.1301 0.1321 0.1321 0.1958 0.1958 0.1972 0.1972 0.2429 0.2429 0.2437 0.2437 7.3600 7.3600 7.5146 7.5146 8.4719 8.4719 8.7256 8.7256 9.3464 9.3464 9.4026 9.4026 9.9933 9.9933 10.0520 10.0520 12.3127 12.3127 12.5048 12.5048 12.8978 12.8978 13.0352 13.0352 13.2781 13.2781 13.3484 13.3484 14.9348 14.9348 14.9594 14.9594 15.6569 15.6569 15.7805 15.7805 16.0220 16.0220 16.1630 16.1630 16.5195 16.5196 16.6140 16.6141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196-0.0000 ( 8478 PWs) bands (ev): -42.7454 -42.7454 -42.7453 -42.7453 -42.7296 -42.7296 -42.7295 -42.7295 -19.5701 -19.5701 -19.5695 -19.5695 -19.5501 -19.5501 -19.5496 -19.5496 -18.9567 -18.9567 -18.9558 -18.9558 -18.9337 -18.9337 -18.9328 -18.9328 -18.8103 -18.8103 -18.8086 -18.8086 -18.7305 -18.7305 -18.7289 -18.7289 -0.5542 -0.5542 -0.5515 -0.5515 -0.3258 -0.3258 -0.3207 -0.3207 -0.2671 -0.2671 -0.2611 -0.2611 0.1272 0.1272 0.1280 0.1280 0.2021 0.2021 0.2046 0.2046 0.2599 0.2599 0.2608 0.2608 7.8575 7.8575 8.0469 8.0469 9.0897 9.0897 9.1860 9.1860 9.4600 9.4600 9.5717 9.5717 9.8840 9.8840 9.9947 9.9947 11.4289 11.4289 11.7535 11.7535 12.4674 12.4674 12.7968 12.7968 12.9276 12.9276 13.1783 13.1783 14.8233 14.8233 15.1470 15.1470 15.9363 15.9363 16.0993 16.0993 16.1713 16.1713 16.3611 16.3611 16.7395 16.7395 16.7878 16.7878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.0753 ( 8480 PWs) bands (ev): -42.7454 -42.7454 -42.7453 -42.7453 -42.7296 -42.7296 -42.7295 -42.7295 -19.5700 -19.5700 -19.5696 -19.5696 -19.5500 -19.5500 -19.5497 -19.5497 -18.9565 -18.9565 -18.9560 -18.9560 -18.9335 -18.9335 -18.9330 -18.9330 -18.8100 -18.8100 -18.8089 -18.8089 -18.7301 -18.7301 -18.7293 -18.7293 -0.5536 -0.5536 -0.5521 -0.5521 -0.3257 -0.3257 -0.3207 -0.3207 -0.2666 -0.2666 -0.2616 -0.2616 0.1272 0.1272 0.1280 0.1280 0.2024 0.2024 0.2043 0.2043 0.2601 0.2601 0.2606 0.2606 7.8993 7.8993 7.9931 7.9931 9.1232 9.1232 9.1699 9.1699 9.4842 9.4842 9.5402 9.5402 9.9131 9.9131 9.9683 9.9683 11.4949 11.4949 11.6525 11.6525 12.5512 12.5512 12.6981 12.6981 13.0190 13.0190 13.1325 13.1325 14.8939 14.8939 15.0576 15.0576 15.9655 15.9655 16.0432 16.0432 16.2432 16.2432 16.3348 16.3348 16.7364 16.7364 16.7602 16.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 8490 PWs) bands (ev): -42.7627 -42.7627 -42.7625 -42.7625 -42.7366 -42.7366 -42.7364 -42.7364 -19.5474 -19.5474 -19.5463 -19.5463 -19.4857 -19.4857 -19.4848 -19.4848 -18.9402 -18.9402 -18.9385 -18.9385 -18.8832 -18.8832 -18.8821 -18.8821 -18.7958 -18.7958 -18.7943 -18.7943 -18.7287 -18.7287 -18.7267 -18.7267 -0.7150 -0.7150 -0.7087 -0.7087 -0.3108 -0.3108 -0.3033 -0.3033 -0.2647 -0.2647 -0.2557 -0.2557 0.1260 0.1260 0.1312 0.1312 0.1953 0.1953 0.1995 0.1995 0.2311 0.2311 0.2317 0.2317 7.2712 7.2712 7.3423 7.3423 8.5379 8.5379 8.9207 8.9207 9.2827 9.2827 9.3887 9.3887 9.7177 9.7177 10.0172 10.0172 12.4140 12.4140 12.4567 12.4567 12.9276 12.9276 13.4322 13.4322 13.8805 13.8805 14.0093 14.0093 14.1177 14.1177 14.6011 14.6011 15.4432 15.4432 15.5277 15.5277 15.8812 15.8812 16.0767 16.0767 16.5228 16.5228 16.5828 16.5829 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 0.0000 0.0000 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 0.0753 ( 8486 PWs) bands (ev): -42.7626 -42.7626 -42.7626 -42.7626 -42.7365 -42.7365 -42.7365 -42.7365 -19.5471 -19.5471 -19.5466 -19.5466 -19.4855 -19.4855 -19.4850 -19.4850 -18.9398 -18.9398 -18.9389 -18.9389 -18.8830 -18.8830 -18.8823 -18.8823 -18.7957 -18.7957 -18.7944 -18.7944 -18.7283 -18.7283 -18.7272 -18.7272 -0.7136 -0.7136 -0.7101 -0.7101 -0.3109 -0.3109 -0.3032 -0.3032 -0.2646 -0.2646 -0.2558 -0.2558 0.1260 0.1260 0.1312 0.1312 0.1954 0.1954 0.1994 0.1994 0.2312 0.2312 0.2316 0.2316 7.2874 7.2874 7.3229 7.3229 8.6127 8.6127 8.7923 8.7923 9.3410 9.3410 9.3810 9.3810 9.7938 9.7938 9.9448 9.9448 12.4143 12.4143 12.4327 12.4327 13.0655 13.0655 13.3418 13.3418 13.7363 13.7363 13.9300 13.9300 14.3380 14.3380 14.6070 14.6070 15.4160 15.4160 15.6921 15.6921 15.7726 15.7726 16.0164 16.0164 16.5156 16.5156 16.5288 16.5288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2660 0.2660 0.0000 0.0000 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 ( 8503 PWs) bands (ev): -42.7456 -42.7456 -42.7454 -42.7454 -42.7295 -42.7295 -42.7294 -42.7294 -19.5631 -19.5631 -19.5624 -19.5624 -19.5311 -19.5311 -19.5305 -19.5305 -18.9545 -18.9545 -18.9533 -18.9533 -18.9286 -18.9286 -18.9281 -18.9281 -18.8231 -18.8231 -18.8210 -18.8210 -18.7549 -18.7549 -18.7530 -18.7530 -0.5536 -0.5536 -0.5490 -0.5490 -0.3068 -0.3068 -0.2976 -0.2976 -0.2674 -0.2674 -0.2592 -0.2592 0.1318 0.1318 0.1332 0.1332 0.1945 0.1945 0.1961 0.1961 0.2390 0.2390 0.2405 0.2405 8.0771 8.0771 8.3457 8.3457 8.5819 8.5819 9.0840 9.0840 9.4453 9.4453 9.4790 9.4790 9.5276 9.5276 9.8981 9.8981 12.3934 12.3934 12.4621 12.4621 12.5791 12.5791 12.7632 12.7632 13.3701 13.3701 13.6833 13.6833 14.0927 14.0927 14.6046 14.6046 15.2652 15.2652 15.7504 15.7504 15.9406 15.9406 16.2632 16.2632 16.7244 16.7247 16.8123 16.8444 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 0.0000 0.0000 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 0.0753 ( 8505 PWs) bands (ev): -42.7455 -42.7455 -42.7455 -42.7455 -42.7295 -42.7295 -42.7294 -42.7294 -19.5630 -19.5630 -19.5625 -19.5625 -19.5310 -19.5310 -19.5307 -19.5307 -18.9543 -18.9543 -18.9535 -18.9535 -18.9286 -18.9286 -18.9281 -18.9281 -18.8229 -18.8229 -18.8213 -18.8213 -18.7545 -18.7545 -18.7533 -18.7533 -0.5527 -0.5527 -0.5500 -0.5500 -0.3067 -0.3067 -0.2976 -0.2976 -0.2674 -0.2674 -0.2593 -0.2593 0.1319 0.1319 0.1331 0.1331 0.1949 0.1949 0.1957 0.1957 0.2390 0.2390 0.2405 0.2405 8.1209 8.1209 8.2390 8.2390 8.7244 8.7244 8.9463 8.9463 9.4676 9.4676 9.4790 9.4790 9.6383 9.6383 9.8203 9.8203 12.3907 12.3907 12.4198 12.4198 12.6638 12.6638 12.7600 12.7600 13.3817 13.3817 13.5301 13.5301 14.2967 14.2967 14.5282 14.5282 15.3410 15.3410 15.5635 15.5635 16.0128 16.0128 16.1781 16.1781 16.7495 16.7497 16.7926 16.7927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8831 0.8831 0.0000 0.0000 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 ( 8470 PWs) bands (ev): -42.7378 -42.7378 -42.7377 -42.7377 -42.7281 -42.7281 -42.7279 -42.7279 -19.5683 -19.5683 -19.5678 -19.5678 -19.5496 -19.5496 -19.5493 -19.5493 -18.9672 -18.9672 -18.9660 -18.9660 -18.9411 -18.9411 -18.9407 -18.9407 -18.8289 -18.8289 -18.8267 -18.8267 -18.7663 -18.7663 -18.7645 -18.7645 -0.4908 -0.4908 -0.4896 -0.4896 -0.3060 -0.3060 -0.2963 -0.2963 -0.2679 -0.2679 -0.2621 -0.2621 0.1345 0.1345 0.1359 0.1359 0.1949 0.1949 0.1982 0.1982 0.2391 0.2391 0.2409 0.2409 8.1971 8.1971 8.2725 8.2725 9.1920 9.1920 9.3691 9.3691 9.5047 9.5047 9.5674 9.5674 9.9279 9.9279 10.1097 10.1097 11.3847 11.3847 11.7030 11.7030 12.7117 12.7117 12.8957 12.8957 13.0553 13.0553 13.5537 13.5537 13.9564 13.9564 14.7989 14.7989 15.5134 15.5134 15.8570 15.8570 16.1357 16.1357 16.1687 16.1687 16.7027 16.7027 16.7200 16.7205 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 0.0000 0.0000 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 0.0753 ( 8488 PWs) bands (ev): -42.7378 -42.7378 -42.7377 -42.7377 -42.7280 -42.7280 -42.7280 -42.7280 -19.5683 -19.5683 -19.5678 -19.5678 -19.5496 -19.5496 -19.5494 -19.5494 -18.9669 -18.9669 -18.9663 -18.9663 -18.9410 -18.9410 -18.9407 -18.9407 -18.8286 -18.8286 -18.8270 -18.8270 -18.7659 -18.7659 -18.7648 -18.7648 -0.4905 -0.4905 -0.4899 -0.4899 -0.3059 -0.3059 -0.2963 -0.2963 -0.2679 -0.2679 -0.2621 -0.2621 0.1346 0.1346 0.1358 0.1358 0.1949 0.1949 0.1982 0.1982 0.2391 0.2391 0.2409 0.2409 8.2152 8.2152 8.2528 8.2528 9.2265 9.2265 9.3102 9.3102 9.5288 9.5288 9.5564 9.5564 9.9795 9.9795 10.0702 10.0702 11.4567 11.4567 11.6147 11.6147 12.7332 12.7332 12.8053 12.8053 13.2115 13.2115 13.4306 13.4306 14.1673 14.1673 14.5640 14.5640 15.5919 15.5919 15.7321 15.7321 16.2156 16.2156 16.2377 16.2377 16.6534 16.6534 16.6801 16.6801 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 0.0000 0.0000 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 ( 8496 PWs) bands (ev): -42.7342 -42.7342 -42.7341 -42.7341 -42.7281 -42.7281 -42.7280 -42.7280 -19.5668 -19.5668 -19.5661 -19.5661 -19.5442 -19.5442 -19.5438 -19.5438 -18.9783 -18.9783 -18.9771 -18.9771 -18.9391 -18.9391 -18.9388 -18.9388 -18.8327 -18.8327 -18.8303 -18.8303 -18.7880 -18.7880 -18.7858 -18.7858 -0.4685 -0.4685 -0.4639 -0.4639 -0.2947 -0.2947 -0.2833 -0.2833 -0.2672 -0.2672 -0.2616 -0.2616 0.1463 0.1463 0.1489 0.1489 0.1815 0.1815 0.1871 0.1871 0.2263 0.2263 0.2288 0.2288 8.4942 8.4942 8.5396 8.5396 8.8511 8.8511 8.9923 8.9923 9.5831 9.5831 9.6211 9.6211 10.0150 10.0150 10.2440 10.2440 11.9674 11.9674 12.1640 12.1640 12.7892 12.7892 12.8381 12.8381 13.0467 13.0467 13.0916 13.0916 13.8531 13.8531 14.6701 14.6701 15.1712 15.1712 15.7797 15.7797 15.8053 15.8053 16.1503 16.1503 16.5774 16.5774 16.6302 16.6302 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 0.0000 0.0000 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 0.0753 ( 8475 PWs) bands (ev): -42.7342 -42.7342 -42.7341 -42.7341 -42.7281 -42.7281 -42.7280 -42.7280 -19.5668 -19.5668 -19.5661 -19.5661 -19.5441 -19.5441 -19.5439 -19.5439 -18.9780 -18.9780 -18.9774 -18.9774 -18.9391 -18.9391 -18.9388 -18.9388 -18.8326 -18.8326 -18.8305 -18.8305 -18.7877 -18.7877 -18.7862 -18.7862 -0.4675 -0.4675 -0.4650 -0.4650 -0.2946 -0.2946 -0.2833 -0.2833 -0.2669 -0.2669 -0.2619 -0.2619 0.1463 0.1463 0.1489 0.1489 0.1815 0.1815 0.1870 0.1870 0.2263 0.2263 0.2288 0.2288 8.5047 8.5047 8.5272 8.5272 8.8836 8.8836 8.9536 8.9536 9.5914 9.5914 9.6101 9.6101 10.0774 10.0774 10.1916 10.1916 12.0140 12.0140 12.1143 12.1143 12.7717 12.7717 12.8002 12.8002 13.0574 13.0574 13.1019 13.1019 14.0657 14.0657 14.4609 14.4609 15.2273 15.2273 15.4375 15.4375 16.1517 16.1517 16.2221 16.2221 16.4999 16.5000 16.5144 16.5145 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 0.0000 0.0000 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 14.3242 ev ! total energy = -845.15602477 Ry Harris-Foulkes estimate = -845.15602477 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -295.84893908 Ry hartree contribution = 205.47701120 Ry xc contribution = -156.14629444 Ry ewald contribution = -598.63762340 Ry smearing contrib. (-TS) = -0.00017905 Ry convergence has been achieved in 10 iterations Writing output data file Ti2GaN.save init_run : 2.44s CPU 2.61s WALL ( 1 calls) electrons : 118.52s CPU 119.78s WALL ( 1 calls) Called by init_run: wfcinit : 2.24s CPU 2.36s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 107.26s CPU 108.37s WALL ( 10 calls) sum_band : 10.35s CPU 10.45s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.85s CPU 0.87s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.34s WALL ( 588 calls) cegterg : 102.70s CPU 103.71s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.76s WALL ( 280 calls) addusdens : 0.30s CPU 0.31s WALL ( 10 calls) Called by *egterg: h_psi : 53.73s CPU 54.42s WALL ( 1682 calls) s_psi : 3.98s CPU 3.97s WALL ( 1682 calls) g_psi : 0.24s CPU 0.18s WALL ( 1374 calls) cdiaghg : 30.08s CPU 30.38s WALL ( 1654 calls) cegterg:over : 5.86s CPU 5.96s WALL ( 1374 calls) cegterg:upda : 5.58s CPU 5.53s WALL ( 1374 calls) cegterg:last : 1.88s CPU 1.89s WALL ( 308 calls) cdiaghg:chol : 2.02s CPU 1.85s WALL ( 1654 calls) cdiaghg:inve : 1.28s CPU 1.38s WALL ( 1654 calls) cdiaghg:para : 2.40s CPU 2.45s WALL ( 3308 calls) Called by h_psi: h_psi:vloc : 42.52s CPU 43.05s WALL ( 1682 calls) h_psi:vnl : 10.99s CPU 11.15s WALL ( 1682 calls) add_vuspsi : 5.92s CPU 5.89s WALL ( 1682 calls) General routines calbec : 6.60s CPU 6.92s WALL ( 1962 calls) fft : 0.08s CPU 0.08s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 46.76s CPU 47.19s WALL ( 405324 calls) interpolate : 0.05s CPU 0.04s WALL ( 84 calls) Parallel routines fft_scatter : 15.24s CPU 15.54s WALL ( 405733 calls) PWSCF : 2m 5.82s CPU 2m 9.70s WALL This run was terminated on: 19: 0: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=