Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:55:30 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 21 20 5 2009 1948 289 Max 22 21 6 2037 1983 312 Sum 757 745 211 72901 70691 10919 bravais-lattice index = 14 lattice parameter (alat) = 5.7901 a.u. unit-cell volume = 729.9944 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 5.790120 celldm(2)= 1.000000 celldm(3)= 4.342363 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 4.342363 ) 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 0.230289 ) PseudoPot. # 1 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. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 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 Ti 12.00 47.86700 Ti( 1.00) C 4.00 12.01070 C( 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 ) ( -2.1711815 ) 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 ) ( 2.1711815 ) 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 ) ( -2.1711815 ) 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 ) ( -2.1711815 ) 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 ) ( 2.1711815 ) 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 ) ( 2.1711815 ) 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 ) ( 2.1711815 ) 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 ) ( -2.1711815 ) 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 ) ( 2.1711815 ) 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 ) ( 2.1711815 ) 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 ) ( -2.1711815 ) 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 ) ( -2.1711815 ) 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 0.0767631), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0767631), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0767631), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0767631), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0767631), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0767631), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0767631), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0767631), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0767631), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0767631), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0767631), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0767631), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0767631), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0767631), 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: 72901 G-vectors FFT dimensions: ( 36, 36, 150) Smooth grid: 70691 G-vectors FFT dimensions: ( 36, 36, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 540, 98) NL pseudopotentials 0.96 Mb ( 270, 232) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2011) G-vector shells 0.01 Mb ( 932) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.23 Mb ( 540, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.69 Mb ( 232, 2, 98) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 81.54675, renormalised to 82.00000 Starting wfc are 52 randomized atomic wfcs + 46 random wfc total cpu time spent up to now is 4.3 secs per-process dynamical memory: 49.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.1 total cpu time spent up to now is 26.4 secs total energy = -826.92483353 Ry Harris-Foulkes estimate = -829.42536541 Ry estimated scf accuracy < 3.03816117 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-03, avg # of iterations = 5.1 total cpu time spent up to now is 41.3 secs total energy = -825.75480114 Ry Harris-Foulkes estimate = -832.03047694 Ry estimated scf accuracy < 19.01429442 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-03, avg # of iterations = 4.2 total cpu time spent up to now is 52.7 secs total energy = -828.63742465 Ry Harris-Foulkes estimate = -829.07845036 Ry estimated scf accuracy < 1.48307189 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-03, avg # of iterations = 3.0 total cpu time spent up to now is 60.8 secs total energy = -828.83201037 Ry Harris-Foulkes estimate = -828.83810744 Ry estimated scf accuracy < 0.02085434 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 6.8 total cpu time spent up to now is 76.2 secs total energy = -828.83691295 Ry Harris-Foulkes estimate = -828.84232697 Ry estimated scf accuracy < 0.01174184 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 4.1 total cpu time spent up to now is 86.6 secs total energy = -828.83907880 Ry Harris-Foulkes estimate = -828.84163625 Ry estimated scf accuracy < 0.00702912 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-06, avg # of iterations = 3.0 total cpu time spent up to now is 95.2 secs total energy = -828.84007782 Ry Harris-Foulkes estimate = -828.84010409 Ry estimated scf accuracy < 0.00004972 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-08, avg # of iterations = 5.0 total cpu time spent up to now is 109.1 secs total energy = -828.84011809 Ry Harris-Foulkes estimate = -828.84012286 Ry estimated scf accuracy < 0.00001414 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 2.0 total cpu time spent up to now is 116.7 secs total energy = -828.84011809 Ry Harris-Foulkes estimate = -828.84011924 Ry estimated scf accuracy < 0.00000298 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-09, avg # of iterations = 3.9 total cpu time spent up to now is 126.2 secs total energy = -828.84011876 Ry Harris-Foulkes estimate = -828.84011891 Ry estimated scf accuracy < 0.00000037 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-10, avg # of iterations = 3.1 total cpu time spent up to now is 135.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8873 PWs) bands (ev): -43.4463 -43.4463 -43.4461 -43.4461 -43.3857 -43.3857 -43.3856 -43.3856 -20.1641 -20.1641 -20.1609 -20.1609 -19.9603 -19.9603 -19.9582 -19.9582 -19.5149 -19.5149 -19.5131 -19.5131 -19.3318 -19.3318 -19.3287 -19.3287 -19.2892 -19.2892 -19.2891 -19.2891 -19.2467 -19.2467 -19.2466 -19.2466 -1.2360 -1.2360 -1.2360 -1.2360 -1.1694 -1.1694 -1.1689 -1.1689 -0.8004 -0.8004 -0.8004 -0.8004 -0.7212 -0.7212 -0.7205 -0.7205 -0.6810 -0.6810 -0.6808 -0.6808 1.8675 1.8675 2.0248 2.0248 4.3337 4.3337 4.8847 4.8847 7.7796 7.7796 8.8402 8.8402 10.9741 10.9741 10.9773 10.9773 10.9845 10.9845 10.9972 10.9972 11.0007 11.0007 12.1577 12.1577 13.4555 13.4555 13.8331 13.8331 14.0516 14.0516 14.0770 14.0770 14.0776 14.0776 14.1020 14.1020 14.8781 14.8781 14.8910 14.8910 14.9910 14.9910 15.0004 15.0004 15.7052 15.7054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0768 ( 8844 PWs) bands (ev): -43.4462 -43.4462 -43.4462 -43.4462 -43.3857 -43.3857 -43.3856 -43.3856 -20.1633 -20.1633 -20.1617 -20.1617 -19.9598 -19.9598 -19.9587 -19.9587 -19.5145 -19.5145 -19.5136 -19.5136 -19.3310 -19.3310 -19.3294 -19.3294 -19.2892 -19.2892 -19.2891 -19.2891 -19.2466 -19.2466 -19.2466 -19.2466 -1.2360 -1.2360 -1.2360 -1.2360 -1.1693 -1.1693 -1.1690 -1.1690 -0.8004 -0.8004 -0.8004 -0.8004 -0.7211 -0.7211 -0.7207 -0.7207 -0.6809 -0.6809 -0.6809 -0.6809 1.9035 1.9035 1.9817 1.9817 4.4612 4.4612 4.7337 4.7337 8.0226 8.0226 8.5368 8.5368 10.9798 10.9798 10.9831 10.9831 10.9914 10.9914 10.9948 10.9948 11.3020 11.3020 11.8648 11.8648 13.5873 13.5873 13.7658 13.7658 14.0582 14.0582 14.0712 14.0712 14.0833 14.0833 14.0959 14.0959 14.9053 14.9053 14.9173 14.9173 14.9616 14.9616 14.9720 14.9720 15.7148 15.7149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8833 PWs) bands (ev): -43.4405 -43.4405 -43.4404 -43.4404 -43.3826 -43.3826 -43.3824 -43.3824 -20.1636 -20.1636 -20.1607 -20.1607 -19.9743 -19.9743 -19.9724 -19.9724 -19.5239 -19.5239 -19.5222 -19.5222 -19.3494 -19.3494 -19.3466 -19.3466 -19.3023 -19.3023 -19.3020 -19.3020 -19.2658 -19.2658 -19.2657 -19.2657 -1.2324 -1.2324 -1.2324 -1.2324 -1.1667 -1.1667 -1.1664 -1.1664 -0.7947 -0.7947 -0.7947 -0.7947 -0.7186 -0.7186 -0.7182 -0.7182 -0.6867 -0.6867 -0.6863 -0.6863 2.0183 2.0183 2.1573 2.1573 4.5385 4.5385 5.0219 5.0219 8.0123 8.0123 9.0131 9.0131 10.3333 10.3333 10.7304 10.7304 11.0005 11.0005 11.0204 11.0204 11.4938 11.4938 12.1233 12.1233 13.4625 13.4625 13.7714 13.7714 13.7886 13.7886 13.9582 13.9582 14.1926 14.1926 14.2257 14.2257 14.5659 14.5659 14.8060 14.8060 14.9067 14.9067 14.9498 14.9498 15.7460 15.7461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0768 ( 8828 PWs) bands (ev): -43.4405 -43.4405 -43.4404 -43.4404 -43.3825 -43.3825 -43.3825 -43.3825 -20.1629 -20.1629 -20.1615 -20.1615 -19.9738 -19.9738 -19.9729 -19.9729 -19.5235 -19.5235 -19.5226 -19.5226 -19.3487 -19.3487 -19.3473 -19.3473 -19.3022 -19.3022 -19.3021 -19.3021 -19.2658 -19.2658 -19.2657 -19.2657 -1.2324 -1.2324 -1.2324 -1.2324 -1.1666 -1.1666 -1.1665 -1.1665 -0.7947 -0.7947 -0.7947 -0.7947 -0.7185 -0.7185 -0.7183 -0.7183 -0.6866 -0.6866 -0.6864 -0.6864 2.0504 2.0504 2.1197 2.1197 4.6513 4.6513 4.8910 4.8910 8.2324 8.2324 8.7129 8.7129 10.5063 10.5063 10.6824 10.6824 11.0054 11.0054 11.0154 11.0154 11.6194 11.6194 11.9329 11.9329 13.5879 13.5879 13.7590 13.7590 13.7863 13.7863 13.8600 13.8600 14.2001 14.2001 14.2166 14.2166 14.6654 14.6655 14.8299 14.8299 14.8420 14.8420 14.9129 14.9129 15.7708 15.7729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8812 PWs) bands (ev): -43.4251 -43.4251 -43.4250 -43.4250 -43.3747 -43.3747 -43.3745 -43.3745 -20.1654 -20.1654 -20.1633 -20.1633 -20.0152 -20.0152 -20.0137 -20.0137 -19.5463 -19.5463 -19.5447 -19.5447 -19.4006 -19.4006 -19.3987 -19.3987 -19.3411 -19.3411 -19.3408 -19.3408 -19.2981 -19.2981 -19.2976 -19.2976 -1.2269 -1.2269 -1.2268 -1.2268 -1.1622 -1.1622 -1.1618 -1.1618 -0.7815 -0.7815 -0.7815 -0.7815 -0.7126 -0.7126 -0.7117 -0.7117 -0.6939 -0.6939 -0.6938 -0.6938 2.4158 2.4158 2.5062 2.5062 5.1452 5.1452 5.4569 5.4569 8.6298 8.6298 9.4619 9.4619 9.6859 9.6859 10.1662 10.1662 11.0254 11.0254 11.0405 11.0405 11.6466 11.6466 12.1508 12.1508 13.0431 13.0431 13.1487 13.1487 13.4695 13.4695 13.9474 13.9474 14.2950 14.2950 14.4411 14.4411 14.5496 14.5496 14.8770 14.8770 14.9345 14.9345 15.0831 15.0831 15.7834 15.7836 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 0.9987 0.9987 0.2517 0.2517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0768 ( 8808 PWs) bands (ev): -43.4251 -43.4251 -43.4250 -43.4250 -43.3746 -43.3746 -43.3746 -43.3746 -20.1649 -20.1649 -20.1639 -20.1639 -20.0149 -20.0149 -20.0141 -20.0141 -19.5459 -19.5459 -19.5451 -19.5451 -19.4001 -19.4001 -19.3991 -19.3991 -19.3410 -19.3410 -19.3409 -19.3409 -19.2980 -19.2980 -19.2977 -19.2977 -1.2269 -1.2269 -1.2268 -1.2268 -1.1621 -1.1621 -1.1619 -1.1619 -0.7815 -0.7815 -0.7815 -0.7815 -0.7124 -0.7124 -0.7120 -0.7120 -0.6939 -0.6939 -0.6938 -0.6938 2.4374 2.4374 2.4825 2.4825 5.2195 5.2195 5.3749 5.3749 8.7835 8.7835 9.1472 9.1472 9.9110 9.9110 10.0990 10.0990 11.0291 11.0291 11.0367 11.0367 11.7699 11.7699 12.0190 12.0190 13.0740 13.0740 13.1249 13.1249 13.5611 13.5611 13.7758 13.7758 14.4618 14.4618 14.4879 14.4879 14.5196 14.5196 14.7499 14.7499 14.9718 14.9718 15.0452 15.0452 15.8681 15.8748 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 0.9878 0.9878 0.6594 0.6594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8820 PWs) bands (ev): -43.4051 -43.4051 -43.4050 -43.4050 -43.3659 -43.3659 -43.3658 -43.3658 -20.1741 -20.1741 -20.1728 -20.1728 -20.0757 -20.0757 -20.0746 -20.0746 -19.5694 -19.5694 -19.5680 -19.5680 -19.4664 -19.4664 -19.4650 -19.4650 -19.3903 -19.3903 -19.3897 -19.3897 -19.3196 -19.3196 -19.3187 -19.3187 -1.2270 -1.2270 -1.2268 -1.2268 -1.1616 -1.1616 -1.1608 -1.1608 -0.7720 -0.7720 -0.7719 -0.7719 -0.7138 -0.7138 -0.7126 -0.7126 -0.6780 -0.6780 -0.6778 -0.6778 2.9036 2.9036 2.9417 2.9417 6.0969 6.0969 6.2790 6.2790 8.9059 8.9059 9.5610 9.5610 9.6825 9.6825 9.9715 9.9715 10.9799 10.9799 10.9991 10.9991 11.6135 11.6135 12.2197 12.2197 12.3600 12.3600 12.5774 12.5774 12.9879 12.9879 13.0959 13.0959 14.7173 14.7173 14.8249 14.8249 14.9564 14.9564 15.0014 15.0014 15.4808 15.4808 15.5905 15.5905 15.7378 15.7378 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 0.9421 0.9421 0.0000 0.0000 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 0.0768 ( 8809 PWs) bands (ev): -43.4050 -43.4050 -43.4050 -43.4050 -43.3658 -43.3658 -43.3658 -43.3658 -20.1738 -20.1738 -20.1731 -20.1731 -20.0754 -20.0754 -20.0749 -20.0749 -19.5691 -19.5691 -19.5684 -19.5684 -19.4660 -19.4660 -19.4654 -19.4654 -19.3901 -19.3901 -19.3898 -19.3898 -19.3193 -19.3193 -19.3189 -19.3189 -1.2269 -1.2269 -1.2268 -1.2268 -1.1614 -1.1614 -1.1610 -1.1610 -0.7720 -0.7720 -0.7719 -0.7719 -0.7135 -0.7135 -0.7129 -0.7129 -0.6779 -0.6779 -0.6779 -0.6779 2.9130 2.9130 2.9321 2.9321 6.1398 6.1398 6.2307 6.2307 9.0289 9.0289 9.3178 9.3178 9.8251 9.8251 9.9316 9.9316 10.9847 10.9847 10.9943 10.9943 11.7578 11.7578 12.0409 12.0409 12.4479 12.4479 12.5383 12.5383 13.0205 13.0205 13.0742 13.0742 14.7669 14.7669 14.8389 14.8389 14.8835 14.8835 14.9209 14.9209 15.5151 15.5151 15.5659 15.5659 15.8511 15.8511 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 0.9998 0.9998 0.9877 0.9877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 8824 PWs) bands (ev): -43.3871 -43.3871 -43.3870 -43.3870 -43.3604 -43.3604 -43.3603 -43.3603 -20.1838 -20.1838 -20.1830 -20.1830 -20.1357 -20.1357 -20.1349 -20.1349 -19.5795 -19.5795 -19.5784 -19.5784 -19.5229 -19.5229 -19.5219 -19.5219 -19.4212 -19.4212 -19.4204 -19.4204 -19.3345 -19.3345 -19.3337 -19.3337 -1.2314 -1.2314 -1.2313 -1.2313 -1.1647 -1.1647 -1.1640 -1.1640 -0.7737 -0.7737 -0.7735 -0.7735 -0.7070 -0.7070 -0.7064 -0.7064 -0.6563 -0.6563 -0.6562 -0.6562 3.2842 3.2842 3.2969 3.2969 7.2378 7.2378 7.5747 7.5747 8.5798 8.5798 9.1036 9.1036 10.2045 10.2045 10.2253 10.2253 10.8940 10.8940 10.9239 10.9239 11.4700 11.4700 11.6675 11.6675 11.7516 11.7516 12.1765 12.1765 12.2853 12.2853 12.3244 12.3244 15.0320 15.0320 15.1840 15.1840 15.3682 15.3682 15.4101 15.4101 15.8083 15.8083 15.8455 15.8455 16.0008 16.0008 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 k = 0.0000 0.4619 0.0768 ( 8825 PWs) bands (ev): -43.3871 -43.3871 -43.3871 -43.3871 -43.3604 -43.3604 -43.3603 -43.3603 -20.1836 -20.1836 -20.1832 -20.1832 -20.1355 -20.1355 -20.1351 -20.1351 -19.5792 -19.5792 -19.5787 -19.5787 -19.5226 -19.5226 -19.5221 -19.5221 -19.4210 -19.4210 -19.4206 -19.4206 -19.3343 -19.3343 -19.3339 -19.3339 -1.2314 -1.2314 -1.2313 -1.2313 -1.1645 -1.1645 -1.1642 -1.1642 -0.7737 -0.7737 -0.7735 -0.7735 -0.7069 -0.7069 -0.7066 -0.7066 -0.6562 -0.6562 -0.6562 -0.6562 3.2874 3.2874 3.2937 3.2937 7.3045 7.3045 7.4671 7.4671 8.7313 8.7313 8.9872 8.9872 10.2100 10.2100 10.2204 10.2204 10.9013 10.9013 10.9163 10.9163 11.4866 11.4866 11.5567 11.5567 11.9231 11.9231 12.1061 12.1061 12.2934 12.2934 12.3123 12.3123 15.1064 15.1064 15.2216 15.2216 15.2850 15.2850 15.3139 15.3139 15.9067 15.9067 15.9425 15.9426 15.9771 15.9772 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 k = 0.0000-0.5774 0.0000 ( 8850 PWs) bands (ev): -43.3793 -43.3793 -43.3792 -43.3792 -43.3593 -43.3593 -43.3592 -43.3592 -20.1818 -20.1818 -20.1811 -20.1811 -20.1677 -20.1677 -20.1670 -20.1670 -19.5765 -19.5765 -19.5757 -19.5757 -19.5496 -19.5496 -19.5486 -19.5486 -19.4306 -19.4306 -19.4297 -19.4297 -19.3403 -19.3403 -19.3395 -19.3395 -1.2339 -1.2339 -1.2339 -1.2339 -1.1667 -1.1667 -1.1662 -1.1662 -0.7763 -0.7763 -0.7761 -0.7761 -0.7020 -0.7020 -0.7018 -0.7018 -0.6470 -0.6470 -0.6469 -0.6469 3.4243 3.4243 3.4330 3.4330 8.0972 8.0972 8.4515 8.4515 8.7348 8.7348 8.8006 8.8006 10.1547 10.1547 10.1707 10.1707 10.3168 10.3168 10.8527 10.8527 10.8879 10.8879 10.9951 10.9951 11.8370 11.8370 11.9547 11.9547 12.3414 12.3414 12.3777 12.3777 15.1308 15.1308 15.3041 15.3041 15.5904 15.5904 15.5969 15.5969 15.9411 15.9411 15.9885 15.9885 16.0861 16.0861 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 k = 0.0000-0.5774 0.0768 ( 8844 PWs) bands (ev): -43.3793 -43.3793 -43.3792 -43.3792 -43.3592 -43.3592 -43.3592 -43.3592 -20.1816 -20.1816 -20.1813 -20.1813 -20.1676 -20.1676 -20.1672 -20.1672 -19.5763 -19.5763 -19.5759 -19.5759 -19.5494 -19.5494 -19.5489 -19.5489 -19.4304 -19.4304 -19.4300 -19.4300 -19.3401 -19.3401 -19.3397 -19.3397 -1.2339 -1.2339 -1.2339 -1.2339 -1.1666 -1.1666 -1.1663 -1.1663 -0.7763 -0.7763 -0.7762 -0.7762 -0.7020 -0.7020 -0.7019 -0.7019 -0.6470 -0.6470 -0.6469 -0.6469 3.4264 3.4264 3.4308 3.4308 8.1663 8.1663 8.3351 8.3351 8.7689 8.7689 8.7948 8.7948 10.1638 10.1638 10.1692 10.1692 10.4747 10.4747 10.8100 10.8100 10.8614 10.8614 10.8791 10.8791 11.8804 11.8804 11.9350 11.9350 12.3513 12.3513 12.3695 12.3695 15.2218 15.2218 15.3989 15.3989 15.4434 15.4434 15.5391 15.5391 16.0302 16.0302 16.0438 16.0438 16.0747 16.0747 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 k = 0.1000 0.1732-0.0000 ( 8827 PWs) bands (ev): -43.4300 -43.4300 -43.4298 -43.4298 -43.3771 -43.3771 -43.3769 -43.3769 -20.1643 -20.1643 -20.1620 -20.1620 -20.0017 -20.0017 -20.0000 -20.0000 -19.5393 -19.5393 -19.5376 -19.5376 -19.3849 -19.3849 -19.3828 -19.3828 -19.3261 -19.3261 -19.3258 -19.3258 -19.2928 -19.2928 -19.2926 -19.2926 -1.2281 -1.2281 -1.2266 -1.2266 -1.1636 -1.1636 -1.1629 -1.1629 -0.7872 -0.7872 -0.7850 -0.7850 -0.7118 -0.7118 -0.7111 -0.7111 -0.6954 -0.6954 -0.6946 -0.6946 2.2928 2.2928 2.3980 2.3980 4.9454 4.9454 5.3072 5.3072 8.4471 8.4471 9.3260 9.3260 9.8633 9.8633 10.3507 10.3507 10.9338 10.9338 10.9965 10.9965 11.7241 11.7241 12.1550 12.1550 13.2903 13.2903 13.3904 13.3904 13.4567 13.4567 14.0375 14.0375 14.1796 14.1796 14.3901 14.3901 14.4177 14.4177 14.7419 14.7420 14.8877 14.8878 15.0600 15.0601 15.7022 15.7028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0768 ( 8817 PWs) bands (ev): -43.4299 -43.4299 -43.4299 -43.4299 -43.3770 -43.3770 -43.3770 -43.3770 -20.1637 -20.1637 -20.1625 -20.1625 -20.0013 -20.0013 -20.0004 -20.0004 -19.5389 -19.5389 -19.5380 -19.5380 -19.3843 -19.3843 -19.3833 -19.3833 -19.3261 -19.3261 -19.3258 -19.3258 -19.2928 -19.2928 -19.2926 -19.2926 -1.2281 -1.2281 -1.2266 -1.2266 -1.1636 -1.1636 -1.1629 -1.1629 -0.7872 -0.7872 -0.7850 -0.7850 -0.7118 -0.7118 -0.7111 -0.7111 -0.6953 -0.6953 -0.6946 -0.6946 2.3177 2.3177 2.3702 2.3702 5.0312 5.0312 5.2113 5.2113 8.6211 8.6211 9.0248 9.0248 10.0741 10.0741 10.2827 10.2827 10.9474 10.9474 10.9784 10.9784 11.8207 11.8207 12.0331 12.0331 13.3097 13.3097 13.3546 13.3546 13.5966 13.5966 13.8624 13.8624 14.2172 14.2172 14.2937 14.2937 14.6520 14.6520 14.7636 14.7636 14.8566 14.8566 14.9464 14.9464 15.7397 15.7398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8813 PWs) bands (ev): -43.4122 -43.4122 -43.4121 -43.4121 -43.3688 -43.3688 -43.3686 -43.3686 -20.1697 -20.1697 -20.1681 -20.1681 -20.0517 -20.0517 -20.0505 -20.0505 -19.5606 -19.5606 -19.5591 -19.5591 -19.4440 -19.4440 -19.4425 -19.4425 -19.3714 -19.3714 -19.3709 -19.3709 -19.3198 -19.3198 -19.3190 -19.3190 -1.2243 -1.2243 -1.2212 -1.2212 -1.1620 -1.1620 -1.1607 -1.1607 -0.7792 -0.7792 -0.7747 -0.7747 -0.7087 -0.7087 -0.7072 -0.7072 -0.6916 -0.6916 -0.6904 -0.6904 2.7364 2.7364 2.7907 2.7907 5.7411 5.7411 5.9242 5.9242 9.0972 9.0972 9.4415 9.4415 9.7953 9.7953 9.8348 9.8348 10.7507 10.7507 10.9230 10.9230 11.8063 11.8063 12.2149 12.2149 12.6505 12.6505 12.9804 12.9804 13.3455 13.3455 13.5435 13.5435 14.1274 14.1274 14.4075 14.4075 14.6197 14.6197 15.1885 15.1885 15.2799 15.2799 15.3968 15.3968 15.4759 15.4759 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 k = 0.1000 0.2887 0.0768 ( 8821 PWs) bands (ev): -43.4122 -43.4122 -43.4121 -43.4121 -43.3687 -43.3687 -43.3687 -43.3687 -20.1693 -20.1693 -20.1685 -20.1685 -20.0514 -20.0514 -20.0508 -20.0508 -19.5602 -19.5602 -19.5594 -19.5594 -19.4436 -19.4436 -19.4428 -19.4428 -19.3713 -19.3713 -19.3709 -19.3709 -19.3197 -19.3197 -19.3192 -19.3192 -1.2243 -1.2243 -1.2212 -1.2212 -1.1620 -1.1620 -1.1608 -1.1608 -0.7792 -0.7792 -0.7747 -0.7747 -0.7086 -0.7086 -0.7073 -0.7073 -0.6916 -0.6916 -0.6904 -0.6904 2.7496 2.7496 2.7768 2.7768 5.7856 5.7856 5.8770 5.8770 9.1753 9.1753 9.3439 9.3439 9.8159 9.8159 9.8332 9.8332 10.7870 10.7870 10.8711 10.8711 11.9129 11.9129 12.1130 12.1130 12.7152 12.7152 12.8668 12.8668 13.4399 13.4399 13.5476 13.5476 14.1263 14.1263 14.2723 14.2723 14.7974 14.7974 15.0567 15.0567 15.3094 15.3094 15.3582 15.3582 15.5766 15.5766 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 k = 0.1000 0.4041-0.0000 ( 8819 PWs) bands (ev): -43.3930 -43.3930 -43.3929 -43.3929 -43.3618 -43.3618 -43.3617 -43.3617 -20.1795 -20.1795 -20.1785 -20.1785 -20.1106 -20.1106 -20.1098 -20.1098 -19.5758 -19.5758 -19.5745 -19.5745 -19.5025 -19.5025 -19.5014 -19.5014 -19.4143 -19.4143 -19.4136 -19.4136 -19.3398 -19.3398 -19.3389 -19.3389 -1.2249 -1.2249 -1.2210 -1.2210 -1.1638 -1.1638 -1.1622 -1.1622 -0.7747 -0.7747 -0.7711 -0.7711 -0.7108 -0.7108 -0.7099 -0.7099 -0.6696 -0.6696 -0.6693 -0.6693 3.1685 3.1685 3.1865 3.1865 6.8083 6.8083 6.9926 6.9926 8.8367 8.8367 9.3404 9.3404 10.0361 10.0361 10.1825 10.1825 10.6310 10.6310 10.7975 10.7975 11.7678 11.7678 12.0912 12.0912 12.2188 12.2188 12.3552 12.3552 12.7217 12.7217 12.7554 12.7554 14.4726 14.4726 14.4846 14.4846 15.0625 15.0625 15.2927 15.2927 15.4664 15.4664 15.7202 15.7202 15.8591 15.8592 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 k = 0.1000 0.4041 0.0768 ( 8819 PWs) bands (ev): -43.3929 -43.3929 -43.3929 -43.3929 -43.3618 -43.3618 -43.3617 -43.3617 -20.1793 -20.1793 -20.1788 -20.1788 -20.1104 -20.1104 -20.1100 -20.1100 -19.5755 -19.5755 -19.5748 -19.5748 -19.5023 -19.5023 -19.5016 -19.5016 -19.4142 -19.4142 -19.4137 -19.4137 -19.3396 -19.3396 -19.3391 -19.3391 -1.2249 -1.2249 -1.2210 -1.2210 -1.1637 -1.1637 -1.1623 -1.1623 -0.7747 -0.7747 -0.7711 -0.7711 -0.7106 -0.7106 -0.7100 -0.7100 -0.6696 -0.6696 -0.6693 -0.6693 3.1729 3.1729 3.1819 3.1819 6.8500 6.8500 6.9415 6.9415 8.9517 8.9517 9.1975 9.1975 10.0917 10.0917 10.1595 10.1595 10.6692 10.6692 10.7519 10.7519 11.8336 11.8336 11.9807 11.9807 12.2997 12.2997 12.4096 12.4096 12.6595 12.6595 12.7228 12.7228 14.4893 14.4893 14.5110 14.5110 15.0728 15.0728 15.2606 15.2606 15.4654 15.4654 15.6857 15.6857 15.8858 15.8858 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 k = 0.1000 0.5196-0.0000 ( 8826 PWs) bands (ev): -43.3793 -43.3793 -43.3792 -43.3792 -43.3592 -43.3592 -43.3591 -43.3591 -20.1826 -20.1826 -20.1820 -20.1820 -20.1565 -20.1565 -20.1558 -20.1558 -19.5793 -19.5793 -19.5784 -19.5784 -19.5413 -19.5413 -19.5405 -19.5405 -19.4362 -19.4362 -19.4352 -19.4352 -19.3521 -19.3521 -19.3512 -19.3512 -1.2274 -1.2274 -1.2232 -1.2232 -1.1665 -1.1665 -1.1649 -1.1649 -0.7748 -0.7748 -0.7733 -0.7733 -0.7057 -0.7057 -0.7051 -0.7051 -0.6563 -0.6563 -0.6556 -0.6556 3.4244 3.4244 3.4318 3.4318 7.9579 7.9579 8.3934 8.3934 8.6043 8.6043 8.9994 8.9994 10.2325 10.2325 10.3353 10.3353 10.5693 10.5693 10.5984 10.5984 10.8481 10.8481 11.2769 11.2769 11.9226 11.9226 12.2160 12.2160 12.2979 12.2979 12.5743 12.5743 14.4838 14.4838 14.9487 14.9487 15.3420 15.3420 15.4917 15.4917 15.5634 15.5634 16.0693 16.0693 16.0942 16.0942 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 k = 0.1000 0.5196 0.0768 ( 8831 PWs) bands (ev): -43.3793 -43.3793 -43.3793 -43.3793 -43.3592 -43.3592 -43.3592 -43.3592 -20.1825 -20.1825 -20.1821 -20.1821 -20.1564 -20.1564 -20.1560 -20.1560 -19.5792 -19.5792 -19.5785 -19.5785 -19.5412 -19.5412 -19.5406 -19.5406 -19.4360 -19.4360 -19.4354 -19.4354 -19.3519 -19.3519 -19.3514 -19.3514 -1.2274 -1.2274 -1.2232 -1.2232 -1.1665 -1.1665 -1.1649 -1.1649 -0.7748 -0.7748 -0.7733 -0.7733 -0.7057 -0.7057 -0.7051 -0.7051 -0.6563 -0.6563 -0.6556 -0.6556 3.4262 3.4262 3.4300 3.4300 8.0271 8.0271 8.2133 8.2133 8.7754 8.7754 8.9413 8.9413 10.2502 10.2502 10.2979 10.2979 10.5931 10.5931 10.6037 10.6037 10.9304 10.9304 11.1419 11.1419 11.9972 11.9972 12.1215 12.1215 12.4005 12.4005 12.5244 12.5244 14.5872 14.5872 14.8258 14.8258 15.3351 15.3351 15.4072 15.4072 15.6965 15.6965 15.8967 15.8967 16.2475 16.2475 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 k = 0.2000 0.3464-0.0000 ( 8788 PWs) bands (ev): -43.3951 -43.3951 -43.3950 -43.3950 -43.3624 -43.3624 -43.3623 -43.3623 -20.1767 -20.1767 -20.1757 -20.1757 -20.0990 -20.0990 -20.0981 -20.0981 -19.5721 -19.5721 -19.5708 -19.5708 -19.4948 -19.4948 -19.4937 -19.4937 -19.4096 -19.4096 -19.4088 -19.4088 -19.3498 -19.3498 -19.3488 -19.3488 -1.2185 -1.2185 -1.2126 -1.2126 -1.1641 -1.1641 -1.1618 -1.1618 -0.7776 -0.7776 -0.7715 -0.7715 -0.7107 -0.7107 -0.7092 -0.7092 -0.6788 -0.6788 -0.6781 -0.6781 3.1237 3.1237 3.1442 3.1442 6.7120 6.7120 6.7449 6.7449 9.1140 9.1140 9.4954 9.4954 9.8426 9.8426 10.1549 10.1549 10.3706 10.3706 10.6907 10.6907 11.9847 11.9847 12.0268 12.0268 12.2924 12.2924 12.8236 12.8236 13.2364 13.2364 13.5300 13.5300 13.5428 13.5428 14.0593 14.0593 14.8960 14.8960 14.9295 14.9295 15.4414 15.4414 15.5832 15.5832 15.9159 15.9166 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 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 0.0768 ( 8807 PWs) bands (ev): -43.3951 -43.3951 -43.3950 -43.3950 -43.3624 -43.3624 -43.3623 -43.3623 -20.1765 -20.1765 -20.1759 -20.1759 -20.0988 -20.0988 -20.0983 -20.0983 -19.5719 -19.5719 -19.5710 -19.5710 -19.4946 -19.4946 -19.4939 -19.4939 -19.4096 -19.4096 -19.4088 -19.4088 -19.3496 -19.3496 -19.3490 -19.3490 -1.2185 -1.2185 -1.2126 -1.2126 -1.1641 -1.1641 -1.1619 -1.1619 -0.7776 -0.7776 -0.7715 -0.7715 -0.7107 -0.7107 -0.7092 -0.7092 -0.6788 -0.6788 -0.6781 -0.6781 3.1288 3.1288 3.1390 3.1390 6.7203 6.7203 6.7369 6.7369 9.1744 9.1744 9.3418 9.3418 10.0061 10.0061 10.1329 10.1329 10.4144 10.4144 10.5789 10.5789 11.9704 11.9704 11.9979 11.9979 12.4680 12.4680 12.7726 12.7726 13.1153 13.1153 13.3398 13.3398 13.8046 13.8046 14.0558 14.0558 14.8799 14.8799 15.1888 15.1888 15.2166 15.2166 15.5379 15.5379 15.8664 15.8665 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 0.7966 0.7966 0.0000 0.0000 0.0000 0.0000 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 ( 8806 PWs) bands (ev): -43.3794 -43.3794 -43.3793 -43.3793 -43.3592 -43.3592 -43.3591 -43.3591 -20.1808 -20.1808 -20.1801 -20.1801 -20.1414 -20.1414 -20.1407 -20.1407 -19.5828 -19.5828 -19.5818 -19.5818 -19.5274 -19.5274 -19.5267 -19.5267 -19.4440 -19.4440 -19.4429 -19.4429 -19.3742 -19.3742 -19.3731 -19.3731 -1.2142 -1.2142 -1.2067 -1.2067 -1.1663 -1.1663 -1.1634 -1.1634 -0.7712 -0.7712 -0.7671 -0.7671 -0.7136 -0.7136 -0.7133 -0.7133 -0.6704 -0.6704 -0.6696 -0.6696 3.4246 3.4246 3.4300 3.4300 7.8532 7.8532 8.0025 8.0025 8.9552 8.9552 9.2598 9.2598 10.0983 10.0983 10.2570 10.2570 10.3614 10.3614 10.4600 10.4600 11.7254 11.7254 11.8667 11.8667 11.9872 11.9872 12.1883 12.1883 12.7219 12.7219 13.0922 13.0922 13.5706 13.5706 14.2406 14.2406 14.6947 14.6947 15.2921 15.2921 15.3272 15.3272 15.7642 15.7642 16.1351 16.1351 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 0.9553 0.9553 0.0000 0.0000 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 0.0768 ( 8821 PWs) bands (ev): -43.3794 -43.3794 -43.3793 -43.3793 -43.3592 -43.3592 -43.3591 -43.3591 -20.1806 -20.1806 -20.1802 -20.1802 -20.1412 -20.1412 -20.1409 -20.1409 -19.5827 -19.5827 -19.5819 -19.5819 -19.5274 -19.5274 -19.5267 -19.5267 -19.4440 -19.4440 -19.4430 -19.4430 -19.3740 -19.3740 -19.3733 -19.3733 -1.2142 -1.2142 -1.2067 -1.2067 -1.1663 -1.1663 -1.1634 -1.1634 -0.7712 -0.7712 -0.7671 -0.7671 -0.7136 -0.7136 -0.7134 -0.7134 -0.6704 -0.6704 -0.6696 -0.6696 3.4259 3.4259 3.4287 3.4287 7.8859 7.8859 7.9598 7.9598 9.0282 9.0282 9.1774 9.1774 10.1769 10.1769 10.2560 10.2560 10.3555 10.3555 10.4031 10.4031 11.7325 11.7325 11.7926 11.7926 12.0856 12.0856 12.2031 12.2031 12.7382 12.7382 12.9159 12.9159 13.8142 13.8142 14.1193 14.1193 14.7964 14.7964 15.0713 15.0713 15.3930 15.3930 15.6141 15.6141 16.2002 16.2002 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 k = 0.2000 0.5774-0.0000 ( 8838 PWs) bands (ev): -43.3719 -43.3719 -43.3718 -43.3718 -43.3595 -43.3595 -43.3594 -43.3594 -20.1778 -20.1778 -20.1772 -20.1772 -20.1625 -20.1625 -20.1620 -20.1620 -19.5904 -19.5904 -19.5894 -19.5894 -19.5351 -19.5351 -19.5346 -19.5346 -19.4574 -19.4574 -19.4562 -19.4562 -19.3838 -19.3838 -19.3827 -19.3827 -1.2129 -1.2129 -1.2049 -1.2049 -1.1673 -1.1673 -1.1641 -1.1641 -0.7672 -0.7672 -0.7651 -0.7651 -0.7143 -0.7143 -0.7128 -0.7128 -0.6696 -0.6696 -0.6681 -0.6681 3.5359 3.5359 3.5388 3.5388 8.6841 8.6841 8.8921 8.8921 9.0186 9.0186 9.1540 9.1540 10.0561 10.0561 10.0850 10.0850 10.2596 10.2596 10.4533 10.4533 10.8318 10.8318 11.3585 11.3585 12.1079 12.1079 12.2790 12.2790 12.4259 12.4259 12.9312 12.9312 13.4513 13.4513 14.5031 14.5031 14.9631 14.9631 15.3150 15.3150 15.5263 15.5263 15.6144 15.6144 16.1469 16.1469 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 k = 0.2000 0.5774 0.0768 ( 8826 PWs) bands (ev): -43.3718 -43.3718 -43.3718 -43.3718 -43.3594 -43.3594 -43.3594 -43.3594 -20.1777 -20.1777 -20.1773 -20.1773 -20.1624 -20.1624 -20.1621 -20.1621 -19.5903 -19.5903 -19.5895 -19.5895 -19.5351 -19.5351 -19.5346 -19.5346 -19.4573 -19.4573 -19.4563 -19.4563 -19.3836 -19.3836 -19.3829 -19.3829 -1.2129 -1.2129 -1.2049 -1.2049 -1.1672 -1.1672 -1.1641 -1.1641 -0.7672 -0.7672 -0.7651 -0.7651 -0.7143 -0.7143 -0.7128 -0.7128 -0.6696 -0.6696 -0.6681 -0.6681 3.5366 3.5366 3.5381 3.5381 8.7247 8.7247 8.8220 8.8220 9.0656 9.0656 9.1267 9.1267 10.0666 10.0666 10.0840 10.0840 10.2966 10.2966 10.3887 10.3887 10.9676 10.9676 11.2231 11.2231 12.1248 12.1248 12.1893 12.1893 12.5846 12.5846 12.8055 12.8055 13.7061 13.7061 14.1928 14.1928 15.0367 15.0367 15.1733 15.1733 15.5950 15.5950 15.6863 15.6863 16.1969 16.1969 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 k = 0.3000 0.5196-0.0000 ( 8814 PWs) bands (ev): -43.3681 -43.3681 -43.3680 -43.3680 -43.3604 -43.3604 -43.3603 -43.3603 -20.1767 -20.1767 -20.1760 -20.1760 -20.1602 -20.1602 -20.1597 -20.1597 -19.5991 -19.5991 -19.5980 -19.5980 -19.5227 -19.5227 -19.5224 -19.5224 -19.4703 -19.4703 -19.4688 -19.4688 -19.4012 -19.4012 -19.3999 -19.3999 -1.2047 -1.2047 -1.1951 -1.1951 -1.1673 -1.1673 -1.1634 -1.1634 -0.7557 -0.7557 -0.7535 -0.7535 -0.7274 -0.7274 -0.7251 -0.7251 -0.6768 -0.6768 -0.6752 -0.6752 3.5782 3.5782 3.5790 3.5790 8.9871 8.9871 9.0281 9.0281 9.2040 9.2040 9.3303 9.3303 9.6675 9.6675 9.9502 9.9502 10.3378 10.3378 10.5117 10.5117 11.3175 11.3175 11.7323 11.7323 12.1569 12.1569 12.2333 12.2333 12.3663 12.3663 12.4727 12.4727 13.1795 13.1795 14.2871 14.2871 14.6325 14.6325 15.2709 15.2709 15.3451 15.3451 15.4882 15.4882 15.8730 15.8730 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 0.0338 0.0338 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 0.0768 ( 8820 PWs) bands (ev): -43.3681 -43.3681 -43.3681 -43.3681 -43.3604 -43.3604 -43.3604 -43.3604 -20.1766 -20.1766 -20.1761 -20.1761 -20.1601 -20.1601 -20.1598 -20.1598 -19.5990 -19.5990 -19.5982 -19.5982 -19.5227 -19.5227 -19.5224 -19.5224 -19.4702 -19.4702 -19.4689 -19.4689 -19.4009 -19.4009 -19.4001 -19.4001 -1.2047 -1.2047 -1.1951 -1.1951 -1.1673 -1.1673 -1.1634 -1.1634 -0.7557 -0.7557 -0.7535 -0.7535 -0.7274 -0.7274 -0.7251 -0.7251 -0.6768 -0.6768 -0.6752 -0.6752 3.5784 3.5784 3.5788 3.5788 9.0059 9.0059 9.0268 9.0268 9.2105 9.2105 9.2655 9.2655 9.7630 9.7630 9.8969 9.8969 10.3730 10.3730 10.4576 10.4576 11.4303 11.4303 11.6373 11.6373 12.1409 12.1409 12.1911 12.1911 12.3792 12.3792 12.4222 12.4222 13.4830 13.4830 14.0005 14.0005 14.7011 14.7011 14.9344 14.9344 15.5647 15.5647 15.6166 15.6166 16.0771 16.0771 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 the Fermi energy is 13.1339 ev ! total energy = -828.84011883 Ry Harris-Foulkes estimate = -828.84011883 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -309.08860844 Ry hartree contribution = 208.04019674 Ry xc contribution = -153.75199213 Ry ewald contribution = -574.03956002 Ry smearing contrib. (-TS) = -0.00015497 Ry convergence has been achieved in 11 iterations Writing output data file Ti2GaC.save init_run : 2.64s CPU 2.88s WALL ( 1 calls) electrons : 128.36s CPU 130.84s WALL ( 1 calls) Called by init_run: wfcinit : 2.30s CPU 2.43s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 115.78s CPU 117.81s WALL ( 11 calls) sum_band : 11.56s CPU 11.69s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.05s WALL ( 12 calls) newd : 0.94s CPU 0.96s WALL ( 12 calls) mix_rho : 0.05s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.40s WALL ( 644 calls) cegterg : 110.59s CPU 111.71s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.84s WALL ( 308 calls) addusdens : 0.36s CPU 0.36s WALL ( 11 calls) Called by *egterg: h_psi : 58.74s CPU 59.50s WALL ( 1745 calls) s_psi : 4.38s CPU 4.34s WALL ( 1745 calls) g_psi : 0.21s CPU 0.20s WALL ( 1409 calls) cdiaghg : 30.73s CPU 31.18s WALL ( 1717 calls) cegterg:over : 6.42s CPU 6.42s WALL ( 1409 calls) cegterg:upda : 6.14s CPU 6.08s WALL ( 1409 calls) cegterg:last : 2.06s CPU 2.08s WALL ( 336 calls) cdiaghg:chol : 1.90s CPU 1.88s WALL ( 1717 calls) cdiaghg:inve : 1.29s CPU 1.37s WALL ( 1717 calls) cdiaghg:para : 2.47s CPU 2.49s WALL ( 3434 calls) Called by h_psi: h_psi:vloc : 46.33s CPU 47.09s WALL ( 1745 calls) h_psi:vnl : 12.17s CPU 12.17s WALL ( 1745 calls) add_vuspsi : 6.32s CPU 6.35s WALL ( 1745 calls) General routines calbec : 7.75s CPU 7.68s WALL ( 2053 calls) fft : 0.12s CPU 0.11s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 50.78s CPU 51.49s WALL ( 434348 calls) interpolate : 0.04s CPU 0.05s WALL ( 92 calls) Parallel routines fft_scatter : 16.44s CPU 17.11s WALL ( 434796 calls) PWSCF : 2m16.00s CPU 2m21.83s WALL This run was terminated on: 16:57:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=