Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:55:15 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 12 3 1940 914 145 Max 21 13 5 1961 949 168 Sum 745 439 139 70139 33359 5479 bravais-lattice index = 14 lattice parameter (alat) = 5.7013 a.u. unit-cell volume = 701.1213 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 50.0000 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)= 5.701303 celldm(2)= 1.000000 celldm(3)= 4.368578 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 4.368578 ) 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 0.228907 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Mo 14.00 95.94000 Mo( 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 ) ( 2.1842890 ) 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 ) ( 2.1842890 ) 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 ) ( 2.1842890 ) 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 ) ( 2.1842890 ) 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 ) ( 2.1842890 ) 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 ) ( 2.1842890 ) 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 ) ( 2.1842890 ) 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 ) ( 2.1842890 ) 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 ) ( 2.1842890 ) 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 ) ( 2.1842890 ) 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 ) ( 2.1842890 ) 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 ) ( 2.1842890 ) 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 0.0763025), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0763025), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0763025), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0763025), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0763025), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0763025), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0763025), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0763025), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0763025), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0763025), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0763025), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0763025), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0763025), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0763025), 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: 70139 G-vectors FFT dimensions: ( 36, 36, 144) Smooth grid: 33359 G-vectors FFT dimensions: ( 25, 25, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 258, 108) NL pseudopotentials 0.46 Mb ( 129, 232) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1955) G-vector shells 0.01 Mb ( 890) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.70 Mb ( 258, 432) Each subspace H/S matrix 0.18 Mb ( 108, 108) Each matrix 0.76 Mb ( 232, 2, 108) 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 89.99091, renormalised to 90.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 42.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 11.8 secs total energy = -924.07162635 Ry Harris-Foulkes estimate = -925.56405041 Ry estimated scf accuracy < 1.79882411 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-03, avg # of iterations = 4.1 total cpu time spent up to now is 22.0 secs total energy = -923.05685273 Ry Harris-Foulkes estimate = -927.37567309 Ry estimated scf accuracy < 13.97979547 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-03, avg # of iterations = 3.8 total cpu time spent up to now is 31.5 secs total energy = -925.11720066 Ry Harris-Foulkes estimate = -925.32525211 Ry estimated scf accuracy < 0.60232864 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-04, avg # of iterations = 2.2 total cpu time spent up to now is 38.0 secs total energy = -925.20789794 Ry Harris-Foulkes estimate = -925.21089412 Ry estimated scf accuracy < 0.00728116 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-06, avg # of iterations = 3.9 total cpu time spent up to now is 47.2 secs total energy = -925.20949691 Ry Harris-Foulkes estimate = -925.20981009 Ry estimated scf accuracy < 0.00085836 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-07, avg # of iterations = 3.1 total cpu time spent up to now is 54.9 secs total energy = -925.20964520 Ry Harris-Foulkes estimate = -925.20970487 Ry estimated scf accuracy < 0.00011978 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 2.0 total cpu time spent up to now is 61.6 secs total energy = -925.20966619 Ry Harris-Foulkes estimate = -925.20966816 Ry estimated scf accuracy < 0.00000616 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-09, avg # of iterations = 2.8 total cpu time spent up to now is 68.7 secs total energy = -925.20966730 Ry Harris-Foulkes estimate = -925.20966731 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-11, avg # of iterations = 3.1 total cpu time spent up to now is 77.2 secs total energy = -925.20966733 Ry Harris-Foulkes estimate = -925.20966734 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-11, avg # of iterations = 2.5 total cpu time spent up to now is 84.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4161 PWs) bands (ev): -43.1470 -43.1470 -43.1463 -43.1463 -43.0526 -43.0526 -43.0525 -43.0525 -18.9371 -18.9371 -18.9343 -18.9343 -18.6854 -18.6854 -18.6830 -18.6830 -16.6182 -16.6182 -16.6134 -16.6134 -16.2024 -16.2024 -16.2022 -16.2022 -16.1913 -16.1913 -16.1848 -16.1848 -16.1251 -16.1251 -16.1250 -16.1250 3.2467 3.2467 3.2468 3.2468 3.2931 3.2931 3.2944 3.2944 3.6819 3.6819 3.6820 3.6820 3.7411 3.7411 3.7429 3.7429 3.7958 3.7958 3.7965 3.7965 5.1956 5.1956 5.3416 5.3416 8.4518 8.4518 9.1115 9.1115 10.6301 10.6301 11.3169 11.3169 13.0571 13.0571 13.0846 13.0846 13.0949 13.0949 13.1220 13.1220 15.1832 15.1832 15.7711 15.7711 16.0326 16.0326 16.3952 16.3952 16.5236 16.5236 16.5502 16.5502 16.6555 16.6555 16.6754 16.6754 17.9687 17.9687 18.0204 18.0204 18.1076 18.1076 18.1551 18.1551 19.2122 19.2122 19.2147 19.2147 19.2563 19.2563 19.2566 19.2566 20.9215 20.9215 21.0278 21.0278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0763 ( 4160 PWs) bands (ev): -43.1469 -43.1469 -43.1464 -43.1464 -43.0527 -43.0527 -43.0523 -43.0523 -18.9364 -18.9364 -18.9349 -18.9349 -18.6848 -18.6848 -18.6836 -18.6836 -16.6170 -16.6170 -16.6145 -16.6145 -16.2024 -16.2024 -16.2023 -16.2023 -16.1897 -16.1897 -16.1864 -16.1864 -16.1251 -16.1251 -16.1250 -16.1250 3.2467 3.2467 3.2467 3.2467 3.2935 3.2935 3.2942 3.2942 3.6819 3.6819 3.6819 3.6819 3.7416 3.7416 3.7426 3.7426 3.7960 3.7960 3.7962 3.7962 5.2297 5.2297 5.3026 5.3026 8.5916 8.5916 8.9120 8.9120 10.8355 10.8355 11.1694 11.1694 13.0639 13.0639 13.0776 13.0776 13.1016 13.1016 13.1152 13.1152 15.2952 15.2952 15.5594 15.5594 16.1910 16.1910 16.3429 16.3429 16.5304 16.5304 16.5437 16.5437 16.6603 16.6603 16.6703 16.6703 18.0022 18.0022 18.0529 18.0529 18.0716 18.0716 18.1202 18.1202 19.2235 19.2235 19.2254 19.2254 19.2455 19.2455 19.2463 19.2463 20.9446 20.9446 20.9972 20.9972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 4199 PWs) bands (ev): -43.1380 -43.1380 -43.1379 -43.1379 -43.0476 -43.0476 -43.0475 -43.0475 -18.9462 -18.9462 -18.9436 -18.9436 -18.7094 -18.7094 -18.7073 -18.7073 -16.6243 -16.6243 -16.6198 -16.6198 -16.2594 -16.2594 -16.2574 -16.2574 -16.1947 -16.1947 -16.1916 -16.1916 -16.1568 -16.1568 -16.1560 -16.1560 3.2500 3.2500 3.2503 3.2503 3.2971 3.2971 3.2977 3.2977 3.6877 3.6877 3.6878 3.6878 3.7437 3.7437 3.7445 3.7445 3.7883 3.7883 3.7901 3.7901 5.3446 5.3446 5.4724 5.4724 8.6664 8.6664 9.1857 9.1857 10.9115 10.9115 11.5184 11.5184 12.6965 12.6965 12.9359 12.9359 13.1482 13.1482 13.1707 13.1707 15.3432 15.3432 15.5499 15.5499 16.0202 16.0202 16.2381 16.2381 16.2614 16.2614 16.6224 16.6224 16.7974 16.7974 16.8255 16.8255 17.5394 17.5394 17.8704 17.8704 18.0239 18.0239 18.0899 18.0899 19.2917 19.2917 19.3682 19.3682 19.4246 19.4246 19.4330 19.4330 21.3963 21.3963 21.6526 21.6526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.0763 ( 4217 PWs) bands (ev): -43.1381 -43.1381 -43.1380 -43.1380 -43.0478 -43.0478 -43.0477 -43.0477 -18.9456 -18.9456 -18.9443 -18.9443 -18.7089 -18.7089 -18.7079 -18.7079 -16.6233 -16.6233 -16.6210 -16.6210 -16.2589 -16.2589 -16.2579 -16.2579 -16.1940 -16.1940 -16.1924 -16.1924 -16.1566 -16.1566 -16.1562 -16.1562 3.2500 3.2500 3.2501 3.2501 3.2972 3.2972 3.2974 3.2974 3.6876 3.6876 3.6877 3.6877 3.7438 3.7438 3.7442 3.7442 3.7886 3.7886 3.7895 3.7895 5.3749 5.3749 5.4386 5.4386 8.7814 8.7814 9.0368 9.0368 11.0735 11.0735 11.3702 11.3702 12.7697 12.7697 12.8868 12.8868 13.1536 13.1536 13.1649 13.1649 15.3806 15.3806 15.4779 15.4779 16.1210 16.1210 16.2147 16.2147 16.3060 16.3060 16.4865 16.4865 16.8031 16.8031 16.8176 16.8176 17.6934 17.6934 17.9099 17.9099 17.9437 17.9437 18.0117 18.0117 19.3298 19.3298 19.3844 19.3844 19.3967 19.3967 19.4171 19.4171 21.4495 21.4495 21.5749 21.5749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 4227 PWs) bands (ev): -43.1138 -43.1138 -43.1137 -43.1137 -43.0349 -43.0349 -43.0348 -43.0348 -18.9717 -18.9717 -18.9698 -18.9698 -18.7755 -18.7755 -18.7739 -18.7739 -16.6427 -16.6427 -16.6390 -16.6390 -16.3726 -16.3726 -16.3706 -16.3706 -16.2821 -16.2821 -16.2813 -16.2813 -16.1847 -16.1847 -16.1820 -16.1820 3.2541 3.2541 3.2546 3.2546 3.3028 3.3028 3.3051 3.3051 3.7005 3.7005 3.7008 3.7008 3.7487 3.7487 3.7528 3.7528 3.7803 3.7803 3.7814 3.7814 5.6947 5.6947 5.7714 5.7714 9.2399 9.2399 9.4979 9.4979 11.5206 11.5206 12.0206 12.0206 12.1865 12.1865 12.6910 12.6910 13.2664 13.2664 13.2855 13.2855 15.0334 15.0334 15.2753 15.2753 15.3194 15.3194 15.7163 15.7163 16.1937 16.1937 16.8301 16.8301 17.2182 17.2182 17.2942 17.2942 17.3356 17.3356 18.0353 18.0353 18.1884 18.1884 18.2392 18.2392 19.3761 19.3761 19.4957 19.4957 19.6514 19.6514 19.8988 19.8988 22.0018 22.0018 22.4627 22.4627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9846 0.9846 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 0.0763 ( 4208 PWs) bands (ev): -43.1137 -43.1137 -43.1136 -43.1136 -43.0347 -43.0347 -43.0346 -43.0346 -18.9712 -18.9712 -18.9702 -18.9702 -18.7750 -18.7750 -18.7742 -18.7742 -16.6417 -16.6417 -16.6398 -16.6398 -16.3720 -16.3720 -16.3710 -16.3710 -16.2818 -16.2818 -16.2815 -16.2815 -16.1840 -16.1840 -16.1826 -16.1826 3.2543 3.2543 3.2546 3.2546 3.3035 3.3035 3.3046 3.3046 3.7006 3.7006 3.7008 3.7008 3.7498 3.7498 3.7519 3.7519 3.7806 3.7806 3.7812 3.7812 5.7135 5.7135 5.7518 5.7518 9.3001 9.3001 9.4284 9.4284 11.6249 11.6249 11.8484 11.8484 12.3521 12.3521 12.5755 12.5755 13.2710 13.2710 13.2805 13.2805 15.1284 15.1284 15.2275 15.2275 15.4214 15.4214 15.6255 15.6255 16.2782 16.2782 16.5490 16.5490 17.2558 17.2558 17.3056 17.3056 17.5890 17.5890 17.9856 17.9856 18.0899 18.0899 18.1781 18.1781 19.5255 19.5255 19.5507 19.5507 19.6149 19.6149 19.7900 19.7900 22.1562 22.1562 22.4833 22.4833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 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 ( 4195 PWs) bands (ev): -43.0816 -43.0816 -43.0815 -43.0815 -43.0202 -43.0202 -43.0200 -43.0200 -19.0053 -19.0053 -19.0039 -19.0039 -18.8653 -18.8653 -18.8641 -18.8641 -16.6731 -16.6731 -16.6707 -16.6707 -16.5086 -16.5086 -16.5070 -16.5070 -16.3739 -16.3739 -16.3722 -16.3722 -16.2106 -16.2106 -16.2080 -16.2080 3.2511 3.2511 3.2517 3.2517 3.3041 3.3041 3.3074 3.3074 3.7061 3.7061 3.7069 3.7069 3.7517 3.7517 3.7559 3.7559 3.7996 3.7996 3.7998 3.7998 6.0124 6.0124 6.0407 6.0407 9.8869 9.8869 10.3832 10.3832 11.4077 11.4077 12.3702 12.3702 12.6408 12.6408 12.7090 12.7090 13.2833 13.2833 13.3114 13.3114 14.4733 14.4733 14.5708 14.5708 15.0829 15.0829 15.7230 15.7230 16.1162 16.1162 16.3452 16.3452 17.7722 17.7722 18.0099 18.0099 18.0512 18.0512 18.5375 18.5375 18.8932 18.8932 19.0108 19.0108 19.3320 19.3320 19.4629 19.4629 19.7524 19.7524 20.2643 20.2643 21.2240 21.2240 21.7304 21.7304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0763 ( 4204 PWs) bands (ev): -43.0817 -43.0817 -43.0815 -43.0815 -43.0202 -43.0202 -43.0201 -43.0201 -19.0049 -19.0049 -19.0043 -19.0043 -18.8650 -18.8650 -18.8645 -18.8645 -16.6725 -16.6725 -16.6714 -16.6714 -16.5082 -16.5082 -16.5074 -16.5074 -16.3735 -16.3735 -16.3726 -16.3726 -16.2099 -16.2099 -16.2087 -16.2087 3.2513 3.2513 3.2515 3.2515 3.3049 3.3049 3.3064 3.3064 3.7063 3.7063 3.7067 3.7067 3.7527 3.7527 3.7547 3.7547 3.7997 3.7997 3.7998 3.7998 6.0194 6.0194 6.0336 6.0336 9.9768 9.9768 10.2093 10.2093 11.6841 11.6841 12.1519 12.1519 12.6494 12.6494 12.6754 12.6754 13.2900 13.2900 13.3040 13.3040 14.5017 14.5017 14.5456 14.5456 15.2759 15.2759 15.5898 15.5898 16.1745 16.1745 16.2905 16.2905 17.8266 17.8266 17.9475 17.9475 18.1026 18.1026 18.3193 18.3193 18.9207 18.9207 18.9780 18.9780 19.5378 19.5378 19.6139 19.6139 19.6854 19.6854 20.0328 20.0328 21.4490 21.4490 21.7997 21.7997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1504 0.1504 0.0000 0.0000 0.0000 0.0000 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 ( 4173 PWs) bands (ev): -43.0530 -43.0530 -43.0527 -43.0527 -43.0108 -43.0108 -43.0106 -43.0106 -19.0295 -19.0295 -19.0286 -19.0286 -18.9493 -18.9493 -18.9485 -18.9485 -16.7020 -16.7020 -16.7008 -16.7008 -16.6263 -16.6263 -16.6253 -16.6253 -16.4163 -16.4163 -16.4142 -16.4142 -16.2349 -16.2349 -16.2327 -16.2327 3.2439 3.2439 3.2443 3.2443 3.3005 3.3005 3.3028 3.3028 3.6989 3.6989 3.7003 3.7003 3.7629 3.7629 3.7641 3.7641 3.8266 3.8266 3.8275 3.8275 6.1553 6.1553 6.1659 6.1659 10.6037 10.6037 11.2332 11.2332 11.5930 11.5930 12.5195 12.5195 12.8299 12.8299 12.9529 12.9529 13.2143 13.2143 13.2575 13.2575 14.0449 14.0449 14.1188 14.1188 15.3544 15.3544 15.6385 15.6385 15.7077 15.7077 15.9460 15.9460 18.3864 18.3864 18.6701 18.6701 18.8151 18.8151 19.0139 19.0139 19.3869 19.3869 19.5245 19.5245 19.7002 19.7002 19.9461 19.9461 20.1184 20.1184 20.2900 20.2900 20.6233 20.6233 21.3061 21.3062 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 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0763 ( 4188 PWs) bands (ev): -43.0531 -43.0531 -43.0528 -43.0528 -43.0109 -43.0109 -43.0108 -43.0108 -19.0293 -19.0293 -19.0289 -19.0289 -18.9491 -18.9491 -18.9487 -18.9487 -16.7018 -16.7018 -16.7012 -16.7012 -16.6260 -16.6260 -16.6255 -16.6255 -16.4159 -16.4159 -16.4148 -16.4148 -16.2343 -16.2343 -16.2333 -16.2333 3.2440 3.2440 3.2441 3.2441 3.3011 3.3011 3.3022 3.3022 3.6992 3.6992 3.6998 3.6998 3.7631 3.7631 3.7637 3.7637 3.8268 3.8268 3.8272 3.8272 6.1579 6.1579 6.1633 6.1633 10.6995 10.6995 10.9646 10.9646 11.9160 11.9160 12.3172 12.3172 12.8913 12.8913 12.9427 12.9427 13.2249 13.2249 13.2466 13.2466 14.0621 14.0621 14.0991 14.0991 15.3921 15.3921 15.5190 15.5190 15.8107 15.8107 15.9262 15.9262 18.4743 18.4743 18.6710 18.6710 18.7338 18.7338 18.8743 18.8743 19.5646 19.5646 19.6376 19.6376 19.6654 19.6654 19.9904 19.9904 20.0188 20.0188 20.0820 20.0820 20.8757 20.8757 21.2282 21.2282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4150 PWs) bands (ev): -43.0400 -43.0400 -43.0400 -43.0400 -43.0088 -43.0088 -43.0087 -43.0087 -19.0329 -19.0329 -19.0322 -19.0322 -18.9891 -18.9891 -18.9883 -18.9883 -16.7003 -16.7003 -16.6996 -16.6996 -16.6866 -16.6866 -16.6855 -16.6855 -16.4250 -16.4250 -16.4227 -16.4227 -16.2454 -16.2454 -16.2433 -16.2433 3.2404 3.2404 3.2405 3.2405 3.2985 3.2985 3.2997 3.2997 3.6949 3.6949 3.6959 3.6959 3.7682 3.7682 3.7696 3.7696 3.8383 3.8383 3.8395 3.8395 6.1836 6.1836 6.1913 6.1913 10.9257 10.9257 11.1874 11.1874 12.2459 12.2459 12.7929 12.7929 12.8363 12.8363 13.1618 13.1618 13.2177 13.2177 13.4958 13.4958 13.8415 13.8415 13.9005 13.9005 14.3593 14.3593 15.0063 15.0063 16.0953 16.0953 16.1339 16.1339 18.5976 18.5976 18.9694 18.9694 19.1682 19.1682 19.2760 19.2760 19.5692 19.5692 19.7220 19.7220 19.8222 19.8222 20.2464 20.2464 20.5567 20.5567 20.6037 20.6037 21.1602 21.1602 21.3335 21.3335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0763 ( 4184 PWs) bands (ev): -43.0404 -43.0404 -43.0403 -43.0403 -43.0089 -43.0089 -43.0089 -43.0089 -19.0328 -19.0328 -19.0325 -19.0325 -18.9890 -18.9890 -18.9886 -18.9886 -16.7002 -16.7002 -16.6998 -16.6998 -16.6864 -16.6864 -16.6859 -16.6859 -16.4245 -16.4245 -16.4233 -16.4233 -16.2450 -16.2450 -16.2440 -16.2440 3.2403 3.2403 3.2404 3.2404 3.2986 3.2986 3.2992 3.2992 3.6950 3.6950 3.6955 3.6955 3.7685 3.7685 3.7691 3.7691 3.8385 3.8385 3.8390 3.8390 6.1855 6.1855 6.1894 6.1894 10.9847 10.9847 11.1148 11.1148 12.3198 12.3198 12.5245 12.5245 13.1120 13.1120 13.1750 13.1750 13.2143 13.2143 13.3908 13.3908 13.8850 13.8850 13.9101 13.9101 14.4877 14.4877 14.8134 14.8134 16.1098 16.1098 16.1274 16.1274 18.7133 18.7133 18.9846 18.9846 19.0779 19.0779 19.2221 19.2221 19.7081 19.7081 19.7835 19.7835 19.8065 19.8065 20.0688 20.0688 20.5654 20.5654 20.5875 20.5875 21.2517 21.2517 21.3784 21.3784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 4213 PWs) bands (ev): -43.1214 -43.1214 -43.1211 -43.1211 -43.0387 -43.0387 -43.0386 -43.0386 -18.9635 -18.9635 -18.9614 -18.9614 -18.7543 -18.7543 -18.7526 -18.7526 -16.6359 -16.6359 -16.6320 -16.6320 -16.3397 -16.3397 -16.3378 -16.3378 -16.2498 -16.2498 -16.2490 -16.2490 -16.1822 -16.1822 -16.1795 -16.1795 3.2536 3.2536 3.2561 3.2561 3.3013 3.3013 3.3027 3.3027 3.6935 3.6935 3.6976 3.6976 3.7507 3.7507 3.7535 3.7535 3.7783 3.7783 3.7804 3.7804 5.5949 5.5949 5.6873 5.6873 9.0774 9.0774 9.3621 9.3621 11.4144 11.4144 11.8801 11.8801 12.2521 12.2521 12.7472 12.7472 13.1617 13.1617 13.2345 13.2345 15.4009 15.4009 15.4365 15.4365 15.6552 15.6552 15.7111 15.7111 16.0354 16.0354 16.7632 16.7632 16.9345 16.9345 17.2227 17.2227 17.3782 17.3782 17.7229 17.7229 17.8995 17.8995 18.4114 18.4114 19.2720 19.2720 19.4617 19.4617 19.6498 19.6498 20.0186 20.0186 21.8900 21.8900 22.4081 22.4081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 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 0.0763 ( 4215 PWs) bands (ev): -43.1213 -43.1213 -43.1213 -43.1213 -43.0387 -43.0387 -43.0387 -43.0387 -18.9630 -18.9630 -18.9619 -18.9619 -18.7539 -18.7539 -18.7530 -18.7530 -16.6350 -16.6350 -16.6330 -16.6330 -16.3392 -16.3392 -16.3382 -16.3382 -16.2498 -16.2498 -16.2490 -16.2490 -16.1816 -16.1816 -16.1801 -16.1801 3.2536 3.2536 3.2561 3.2561 3.3014 3.3014 3.3026 3.3026 3.6935 3.6935 3.6976 3.6976 3.7508 3.7508 3.7534 3.7534 3.7787 3.7787 3.7799 3.7799 5.6173 5.6173 5.6634 5.6634 9.1453 9.1453 9.2872 9.2872 11.5055 11.5055 11.7187 11.7187 12.4159 12.4159 12.6416 12.6416 13.1898 13.1898 13.2258 13.2258 15.4002 15.4002 15.4169 15.4169 15.6683 15.6683 15.6963 15.6963 16.1937 16.1937 16.5439 16.5439 16.9627 16.9627 17.0548 17.0548 17.7268 17.7268 17.7665 17.7665 17.8819 17.8819 18.2163 18.2163 19.3192 19.3192 19.4115 19.4115 19.7636 19.7636 19.9404 19.9404 22.0037 22.0037 22.2563 22.2563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 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 ( 4196 PWs) bands (ev): -43.0929 -43.0929 -43.0929 -43.0929 -43.0249 -43.0249 -43.0248 -43.0248 -18.9931 -18.9931 -18.9916 -18.9916 -18.8318 -18.8318 -18.8304 -18.8304 -16.6575 -16.6575 -16.6546 -16.6546 -16.4624 -16.4624 -16.4607 -16.4607 -16.3426 -16.3426 -16.3412 -16.3412 -16.2110 -16.2110 -16.2082 -16.2082 3.2560 3.2560 3.2604 3.2604 3.3037 3.3037 3.3065 3.3065 3.6975 3.6975 3.7048 3.7048 3.7587 3.7587 3.7631 3.7631 3.7820 3.7820 3.7837 3.7837 5.9273 5.9273 5.9694 5.9694 9.7325 9.7325 9.9265 9.9265 11.7201 11.7201 12.3082 12.3082 12.3906 12.3906 12.5837 12.5837 13.0267 13.0267 13.2980 13.2980 14.8801 14.8801 14.9550 14.9550 15.4423 15.4423 15.5848 15.5848 16.0439 16.0439 16.4699 16.4699 16.9544 16.9544 17.4801 17.4801 17.6969 17.6969 18.4342 18.4342 18.6085 18.6085 18.9084 18.9084 19.0254 19.0254 19.4329 19.4329 20.0067 20.0067 20.8729 20.8729 21.9412 21.9412 22.2482 22.2482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0763 ( 4199 PWs) bands (ev): -43.0930 -43.0930 -43.0929 -43.0929 -43.0249 -43.0249 -43.0248 -43.0248 -18.9927 -18.9927 -18.9920 -18.9920 -18.8314 -18.8314 -18.8308 -18.8308 -16.6568 -16.6568 -16.6553 -16.6553 -16.4620 -16.4620 -16.4611 -16.4611 -16.3424 -16.3424 -16.3413 -16.3413 -16.2104 -16.2104 -16.2089 -16.2089 3.2559 3.2559 3.2604 3.2604 3.3040 3.3040 3.3062 3.3062 3.6976 3.6976 3.7047 3.7047 3.7592 3.7592 3.7626 3.7626 3.7820 3.7820 3.7836 3.7836 5.9377 5.9377 5.9588 5.9588 9.7759 9.7759 9.8722 9.8722 11.8493 11.8493 12.1275 12.1275 12.4513 12.4513 12.5264 12.5264 13.1247 13.1247 13.2516 13.2516 14.9111 14.9111 14.9476 14.9476 15.4564 15.4564 15.5226 15.5226 16.1702 16.1702 16.3891 16.3891 17.0027 17.0027 17.2286 17.2286 18.0151 18.0151 18.3491 18.3491 18.6234 18.6234 18.7463 18.7463 19.1346 19.1346 19.3362 19.3362 20.2386 20.2386 20.6429 20.6429 22.0914 22.0914 22.4527 22.4528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0195 0.0195 0.0000 0.0000 0.0000 0.0000 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 ( 4186 PWs) bands (ev): -43.0624 -43.0624 -43.0621 -43.0621 -43.0132 -43.0132 -43.0132 -43.0132 -19.0222 -19.0222 -19.0212 -19.0212 -18.9178 -18.9178 -18.9169 -18.9169 -16.6873 -16.6873 -16.6857 -16.6857 -16.5831 -16.5831 -16.5820 -16.5820 -16.4103 -16.4103 -16.4081 -16.4081 -16.2423 -16.2423 -16.2399 -16.2399 3.2530 3.2530 3.2580 3.2580 3.3018 3.3018 3.3050 3.3050 3.6993 3.6993 3.7032 3.7032 3.7592 3.7592 3.7613 3.7613 3.8088 3.8088 3.8097 3.8097 6.1429 6.1429 6.1577 6.1577 10.4436 10.4436 11.0194 11.0194 11.4662 11.4662 12.4093 12.4093 12.8283 12.8283 12.8566 12.8566 12.9841 12.9841 13.3085 13.3085 14.4152 14.4152 14.4670 14.4670 15.5233 15.5233 15.7047 15.7047 15.7446 15.7446 16.1088 16.1088 17.5923 17.5923 17.6851 17.6851 18.3862 18.3862 18.7807 18.7807 19.0870 19.0870 19.3908 19.3908 19.4985 19.4985 19.8228 19.8228 20.2046 20.2046 21.0104 21.0104 21.2447 21.2447 21.5237 21.5237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0763 ( 4187 PWs) bands (ev): -43.0623 -43.0623 -43.0622 -43.0622 -43.0133 -43.0133 -43.0132 -43.0132 -19.0219 -19.0219 -19.0214 -19.0214 -18.9176 -18.9176 -18.9171 -18.9171 -16.6870 -16.6870 -16.6861 -16.6861 -16.5829 -16.5829 -16.5823 -16.5823 -16.4099 -16.4099 -16.4085 -16.4085 -16.2417 -16.2417 -16.2404 -16.2404 3.2530 3.2530 3.2580 3.2580 3.3021 3.3021 3.3048 3.3048 3.6994 3.6994 3.7032 3.7032 3.7595 3.7595 3.7609 3.7609 3.8089 3.8089 3.8096 3.8096 6.1466 6.1466 6.1540 6.1540 10.5333 10.5333 10.7812 10.7812 11.7764 11.7764 12.1980 12.1980 12.8461 12.8461 12.8584 12.8584 13.0679 13.0679 13.2242 13.2242 14.4453 14.4453 14.4669 14.4669 15.5756 15.5756 15.6833 15.6833 15.8004 15.8004 16.0041 16.0041 17.6245 17.6245 17.6873 17.6873 18.4476 18.4476 18.7112 18.7112 19.0609 19.0609 19.2917 19.2917 19.5876 19.5876 19.7364 19.7364 20.4237 20.4237 20.8297 20.8297 21.2870 21.2870 21.6093 21.6093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4181 PWs) bands (ev): -43.0406 -43.0406 -43.0404 -43.0404 -43.0088 -43.0088 -43.0087 -43.0087 -19.0338 -19.0338 -19.0331 -19.0331 -18.9813 -18.9813 -18.9806 -18.9806 -16.7080 -16.7080 -16.7070 -16.7070 -16.6625 -16.6625 -16.6619 -16.6619 -16.4342 -16.4342 -16.4318 -16.4318 -16.2646 -16.2646 -16.2626 -16.2626 3.2488 3.2488 3.2538 3.2538 3.2982 3.2982 3.3018 3.3018 3.6967 3.6967 3.6981 3.6981 3.7663 3.7663 3.7671 3.7671 3.8252 3.8252 3.8267 3.8267 6.2150 6.2150 6.2236 6.2236 11.0260 11.0260 11.3578 11.3578 12.1255 12.1255 12.5114 12.5114 12.8428 12.8428 12.9654 12.9654 13.1140 13.1140 13.4830 13.4830 14.1349 14.1349 14.2419 14.2419 14.8729 14.8729 15.2922 15.2922 15.8920 15.8920 16.0539 16.0539 17.7300 17.7300 18.1950 18.1950 18.9542 18.9542 19.0901 19.0901 19.1678 19.1678 19.8823 19.8823 19.8988 19.8988 20.4097 20.4097 20.4577 20.4577 20.9970 20.9970 21.3577 21.3577 21.4482 21.4482 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0763 ( 4169 PWs) bands (ev): -43.0404 -43.0404 -43.0403 -43.0403 -43.0088 -43.0088 -43.0087 -43.0087 -19.0337 -19.0337 -19.0332 -19.0332 -18.9810 -18.9810 -18.9807 -18.9807 -16.7078 -16.7078 -16.7071 -16.7071 -16.6624 -16.6624 -16.6620 -16.6620 -16.4337 -16.4337 -16.4322 -16.4322 -16.2641 -16.2641 -16.2630 -16.2630 3.2489 3.2489 3.2538 3.2538 3.2984 3.2984 3.3017 3.3017 3.6970 3.6970 3.6980 3.6980 3.7663 3.7663 3.7671 3.7671 3.8254 3.8254 3.8266 3.8266 6.2171 6.2171 6.2215 6.2215 11.0928 11.0928 11.2535 11.2535 12.2279 12.2279 12.4101 12.4101 12.8774 12.8774 12.9467 12.9467 13.2143 13.2143 13.4004 13.4004 14.1599 14.1599 14.2127 14.2127 14.9616 14.9616 15.1649 15.1649 15.9524 15.9524 16.0414 16.0414 17.8249 17.8249 18.0649 18.0649 18.9213 18.9213 18.9976 18.9976 19.3335 19.3335 19.6165 19.6165 20.1504 20.1504 20.3650 20.3650 20.6496 20.6496 21.0601 21.0601 21.2289 21.2289 21.3888 21.3888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4193 PWs) bands (ev): -43.0658 -43.0658 -43.0658 -43.0658 -43.0144 -43.0144 -43.0141 -43.0141 -19.0184 -19.0184 -19.0174 -19.0174 -18.9046 -18.9046 -18.9036 -18.9036 -16.6757 -16.6757 -16.6738 -16.6738 -16.5677 -16.5677 -16.5665 -16.5665 -16.4054 -16.4054 -16.4032 -16.4032 -16.2565 -16.2565 -16.2539 -16.2539 3.2618 3.2618 3.2700 3.2700 3.3009 3.3009 3.3052 3.3052 3.6954 3.6954 3.7029 3.7029 3.7608 3.7608 3.7641 3.7641 3.7952 3.7952 3.7974 3.7974 6.1470 6.1470 6.1638 6.1638 10.5616 10.5616 10.6296 10.6296 11.8071 11.8071 12.4067 12.4067 12.5385 12.5385 12.8270 12.8270 12.8519 12.8519 13.3653 13.3653 14.8104 14.8104 14.8258 14.8258 15.2493 15.2493 15.5592 15.5592 16.0558 16.0558 16.2909 16.2909 16.6903 16.6903 17.3807 17.3807 18.1622 18.1622 18.4998 18.4998 19.0308 19.0308 19.2018 19.2018 19.6284 19.6284 19.6606 19.6606 20.5316 20.5316 21.6190 21.6190 21.8410 21.8410 22.1931 22.1931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0763 ( 4185 PWs) bands (ev): -43.0658 -43.0658 -43.0656 -43.0656 -43.0142 -43.0142 -43.0142 -43.0142 -19.0181 -19.0181 -19.0176 -19.0176 -18.9043 -18.9043 -18.9038 -18.9038 -16.6754 -16.6754 -16.6742 -16.6742 -16.5674 -16.5674 -16.5667 -16.5667 -16.4052 -16.4052 -16.4033 -16.4033 -16.2559 -16.2559 -16.2544 -16.2544 3.2619 3.2619 3.2701 3.2701 3.3009 3.3009 3.3052 3.3052 3.6955 3.6955 3.7029 3.7029 3.7613 3.7613 3.7638 3.7638 3.7954 3.7954 3.7972 3.7972 6.1512 6.1512 6.1596 6.1596 10.5774 10.5774 10.6113 10.6113 11.8927 11.8927 12.1271 12.1271 12.8099 12.8099 12.8355 12.8355 12.8969 12.8969 13.2179 13.2179 14.7969 14.7969 14.7977 14.7977 15.4660 15.4660 15.6678 15.6678 15.8850 15.8850 15.9500 15.9500 17.0019 17.0019 17.3111 17.3111 18.2644 18.2644 18.6968 18.6968 18.7635 18.7635 19.1346 19.1346 19.5782 19.5782 19.6006 19.6006 20.8410 20.8410 21.4292 21.4292 21.8530 21.8530 21.9814 21.9814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9089 0.9089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4164 PWs) bands (ev): -43.0407 -43.0407 -43.0402 -43.0402 -43.0086 -43.0086 -43.0085 -43.0085 -19.0340 -19.0340 -19.0332 -19.0332 -18.9694 -18.9694 -18.9688 -18.9688 -16.7064 -16.7064 -16.7050 -16.7050 -16.6360 -16.6360 -16.6356 -16.6356 -16.4460 -16.4460 -16.4434 -16.4434 -16.3002 -16.3002 -16.2980 -16.2980 3.2661 3.2661 3.2758 3.2758 3.2977 3.2977 3.3041 3.3041 3.7023 3.7023 3.7033 3.7033 3.7603 3.7603 3.7626 3.7626 3.8037 3.8037 3.8049 3.8049 6.2671 6.2671 6.2768 6.2768 11.2686 11.2686 11.6619 11.6619 11.7500 11.7500 12.4181 12.4181 12.4693 12.4693 13.0655 13.0655 13.0788 13.0788 13.5459 13.5459 14.6991 14.6991 14.8391 14.8391 15.1354 15.1354 15.4362 15.4362 15.8243 15.8243 16.0983 16.0983 16.9132 16.9132 17.4059 17.4059 18.1799 18.1799 18.7517 18.7517 18.9192 18.9192 19.5051 19.5051 20.0183 20.0183 20.3336 20.3336 20.4238 20.4238 20.7832 20.7832 21.4641 21.4641 21.8413 21.8413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0763 ( 4168 PWs) bands (ev): -43.0406 -43.0406 -43.0403 -43.0403 -43.0086 -43.0086 -43.0086 -43.0086 -19.0338 -19.0338 -19.0334 -19.0334 -18.9693 -18.9693 -18.9690 -18.9690 -16.7062 -16.7062 -16.7053 -16.7053 -16.6360 -16.6360 -16.6356 -16.6356 -16.4458 -16.4458 -16.4436 -16.4436 -16.2998 -16.2998 -16.2984 -16.2984 3.2661 3.2661 3.2758 3.2758 3.2977 3.2977 3.3041 3.3041 3.7023 3.7023 3.7032 3.7032 3.7609 3.7609 3.7620 3.7620 3.8037 3.8037 3.8049 3.8049 6.2695 6.2695 6.2744 6.2744 11.3320 11.3320 11.4974 11.4974 11.9081 11.9081 12.1316 12.1316 12.8509 12.8509 13.0551 13.0551 13.0955 13.0955 13.3442 13.3442 14.7145 14.7145 14.7785 14.7785 15.2505 15.2505 15.4720 15.4720 15.7838 15.7838 16.0615 16.0615 17.0491 17.0491 17.2982 17.2982 18.2646 18.2646 18.6102 18.6102 18.9215 18.9215 19.2895 19.2895 20.1141 20.1141 20.2725 20.2725 20.7820 20.7820 21.0415 21.0415 21.3487 21.3487 21.6731 21.6731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9082 0.9082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4158 PWs) bands (ev): -43.0284 -43.0284 -43.0284 -43.0284 -43.0089 -43.0089 -43.0087 -43.0087 -19.0345 -19.0345 -19.0338 -19.0338 -19.0000 -19.0000 -18.9994 -18.9994 -16.7277 -16.7277 -16.7262 -16.7262 -16.6544 -16.6544 -16.6541 -16.6541 -16.4564 -16.4564 -16.4538 -16.4538 -16.3195 -16.3195 -16.3173 -16.3173 3.2672 3.2672 3.2769 3.2769 3.2966 3.2966 3.3036 3.3036 3.7029 3.7029 3.7071 3.7071 3.7630 3.7630 3.7655 3.7655 3.8021 3.8021 3.8051 3.8051 6.3002 6.3002 6.3093 6.3093 11.5182 11.5182 11.6994 11.6994 12.0764 12.0764 12.4698 12.4698 12.7005 12.7005 13.0863 13.0863 13.4975 13.4975 13.6199 13.6199 14.2954 14.2954 14.8095 14.8095 15.1194 15.1194 15.4005 15.4005 15.6178 15.6178 15.9734 15.9734 16.8389 16.8389 17.5991 17.5991 18.4824 18.4824 18.9294 18.9294 19.1094 19.1094 19.2125 19.2125 20.0716 20.0716 20.2121 20.2121 20.3467 20.3467 20.6293 20.6293 21.1323 21.1323 21.8246 21.8246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0763 ( 4157 PWs) bands (ev): -43.0284 -43.0284 -43.0284 -43.0284 -43.0090 -43.0090 -43.0086 -43.0086 -19.0344 -19.0344 -19.0339 -19.0339 -18.9998 -18.9998 -18.9996 -18.9996 -16.7273 -16.7273 -16.7266 -16.7266 -16.6543 -16.6543 -16.6541 -16.6541 -16.4561 -16.4561 -16.4541 -16.4541 -16.3191 -16.3191 -16.3178 -16.3178 3.2672 3.2672 3.2769 3.2769 3.2966 3.2966 3.3037 3.3037 3.7030 3.7030 3.7070 3.7070 3.7630 3.7630 3.7655 3.7655 3.8021 3.8021 3.8051 3.8051 6.3024 6.3024 6.3070 6.3070 11.5596 11.5596 11.6498 11.6498 12.1374 12.1374 12.3044 12.3044 12.8711 12.8711 13.0333 13.0333 13.5308 13.5308 13.6087 13.6087 14.3860 14.3860 14.6368 14.6368 15.1090 15.1090 15.1944 15.1944 15.9107 15.9107 16.0721 16.0721 16.9258 16.9258 17.3156 17.3156 18.5074 18.5074 18.6799 18.6799 19.2160 19.2160 19.3622 19.3622 20.0306 20.0306 20.2271 20.2271 20.6098 20.6098 20.8377 20.8377 21.0689 21.0689 21.4150 21.4150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4160 PWs) bands (ev): -43.0227 -43.0227 -43.0224 -43.0224 -43.0104 -43.0104 -43.0101 -43.0101 -19.0350 -19.0350 -19.0341 -19.0341 -19.0046 -19.0046 -19.0042 -19.0042 -16.7382 -16.7382 -16.7367 -16.7367 -16.6422 -16.6422 -16.6420 -16.6420 -16.4635 -16.4635 -16.4608 -16.4608 -16.3519 -16.3519 -16.3495 -16.3495 3.2775 3.2775 3.2905 3.2905 3.2951 3.2951 3.3048 3.3048 3.7130 3.7130 3.7211 3.7211 3.7526 3.7526 3.7591 3.7591 3.7875 3.7875 3.7908 3.7908 6.3422 6.3422 6.3516 6.3516 11.7940 11.7940 11.8571 11.8571 11.9659 11.9659 12.1903 12.1903 13.1083 13.1083 13.2242 13.2242 13.2724 13.2724 13.7680 13.7680 14.5938 14.5938 15.1304 15.1304 15.2255 15.2255 15.3025 15.3025 15.8500 15.8500 16.1467 16.1467 16.3070 16.3070 17.3703 17.3703 17.8805 17.8805 18.7101 18.7101 18.9259 18.9259 19.0230 19.0230 19.7587 19.7587 20.0956 20.0956 20.1840 20.1840 20.6336 20.6336 20.9206 20.9206 21.5328 21.5328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0763 ( 4165 PWs) bands (ev): -43.0227 -43.0227 -43.0225 -43.0225 -43.0104 -43.0104 -43.0102 -43.0102 -19.0349 -19.0349 -19.0343 -19.0343 -19.0045 -19.0045 -19.0043 -19.0043 -16.7379 -16.7379 -16.7371 -16.7371 -16.6422 -16.6422 -16.6420 -16.6420 -16.4634 -16.4634 -16.4610 -16.4610 -16.3515 -16.3515 -16.3499 -16.3499 3.2776 3.2776 3.2905 3.2905 3.2950 3.2950 3.3048 3.3048 3.7130 3.7130 3.7211 3.7211 3.7525 3.7525 3.7591 3.7591 3.7874 3.7874 3.7908 3.7908 6.3445 6.3445 6.3493 6.3493 11.8519 11.8519 11.8989 11.8989 11.9318 11.9318 12.0622 12.0622 13.2272 13.2272 13.2462 13.2462 13.3284 13.3284 13.6384 13.6384 14.6879 14.6879 14.9258 14.9258 15.1880 15.1880 15.2186 15.2186 16.0822 16.0822 16.2719 16.2719 16.4540 16.4540 17.0292 17.0292 17.9583 17.9583 18.2905 18.2905 19.1477 19.1477 19.2536 19.2536 19.8491 19.8491 19.9975 19.9975 20.1942 20.1942 20.9183 20.9183 20.9728 20.9728 21.0552 21.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5951 0.5951 0.0000 0.0000 0.0000 0.0000 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 18.2957 ev ! total energy = -925.20966733 Ry Harris-Foulkes estimate = -925.20966733 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -238.73083668 Ry hartree contribution = 192.24369300 Ry xc contribution = -174.71274293 Ry ewald contribution = -704.00959707 Ry smearing contrib. (-TS) = -0.00018366 Ry convergence has been achieved in 10 iterations Writing output data file GaMo2C.save init_run : 2.67s CPU 2.90s WALL ( 1 calls) electrons : 77.09s CPU 78.80s WALL ( 1 calls) Called by init_run: wfcinit : 2.26s CPU 2.41s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 66.58s CPU 68.03s WALL ( 10 calls) sum_band : 9.39s CPU 9.50s 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 : 1.08s CPU 1.10s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.18s WALL ( 588 calls) cegterg : 64.27s CPU 64.96s WALL ( 280 calls) Called by sum_band: sum_band:bec : 2.03s CPU 2.04s WALL ( 280 calls) addusdens : 0.56s CPU 0.57s WALL ( 10 calls) Called by *egterg: h_psi : 35.19s CPU 35.67s WALL ( 1131 calls) s_psi : 4.60s CPU 4.61s WALL ( 1131 calls) g_psi : 0.09s CPU 0.08s WALL ( 823 calls) cdiaghg : 18.92s CPU 19.23s WALL ( 1103 calls) cegterg:over : 2.82s CPU 2.82s WALL ( 823 calls) cegterg:upda : 1.98s CPU 1.97s WALL ( 823 calls) cegterg:last : 0.76s CPU 0.79s WALL ( 280 calls) cdiaghg:chol : 1.17s CPU 1.17s WALL ( 1103 calls) cdiaghg:inve : 0.80s CPU 0.83s WALL ( 1103 calls) cdiaghg:para : 1.34s CPU 1.53s WALL ( 2206 calls) Called by h_psi: h_psi:vloc : 27.13s CPU 27.51s WALL ( 1131 calls) h_psi:vnl : 7.94s CPU 8.03s WALL ( 1131 calls) add_vuspsi : 4.25s CPU 4.31s WALL ( 1131 calls) General routines calbec : 5.17s CPU 5.11s WALL ( 1411 calls) fft : 0.07s CPU 0.09s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 30.08s CPU 30.61s WALL ( 390420 calls) interpolate : 0.02s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 11.38s CPU 11.48s WALL ( 390829 calls) PWSCF : 1m24.26s CPU 1m27.65s WALL This run was terminated on: 16:56:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=