Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8: 7: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 22 6 2962 1794 262 Max 31 23 7 2981 1826 273 Sum 2221 1585 439 213913 130335 19175 bravais-lattice index = 14 lattice parameter (alat) = 10.9453 a.u. unit-cell volume = 2901.6562 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 178.00 number of Kohn-Sham states= 214 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 10.945293 celldm(2)= 1.000000 celldm(3)= 2.555249 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 2.555249 ) 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 0.391351 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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. # 3 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 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 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Nb 13.00 92.90640 Nb( 1.00) Pb 14.00 207.20000 Pb( 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 ) ( -1.2776243 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2776243 ) 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 ) ( -1.2776243 ) 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 ) ( -1.2776243 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2776243 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2776243 ) 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 ) ( 1.2776243 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2776243 ) 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 ) ( 1.2776243 ) 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 ) ( 1.2776243 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2776243 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2776243 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1304505), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1304505), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1304505), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1304505), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1304505), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1304505), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1304505), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 213913 G-vectors FFT dimensions: ( 60, 60, 150) Smooth grid: 130335 G-vectors FFT dimensions: ( 50, 50, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.56 Mb ( 478, 214) NL pseudopotentials 2.48 Mb ( 239, 680) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 2975) G-vector shells 0.01 Mb ( 1466) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.24 Mb ( 478, 856) Each subspace H/S matrix 0.31 Mb ( 142, 142) Each matrix 4.44 Mb ( 680, 2, 214) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 177.98960, renormalised to 178.00000 Starting wfc are 288 randomized atomic wfcs total cpu time spent up to now is 15.5 secs per-process dynamical memory: 85.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 47.1 secs total energy = -1229.47773361 Ry Harris-Foulkes estimate = -1231.37005436 Ry estimated scf accuracy < 2.40886050 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 4.4 total cpu time spent up to now is 89.2 secs total energy = -1227.56516370 Ry Harris-Foulkes estimate = -1232.85406014 Ry estimated scf accuracy < 16.97094634 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 6.2 total cpu time spent up to now is 136.3 secs total energy = -1230.64383520 Ry Harris-Foulkes estimate = -1230.96808092 Ry estimated scf accuracy < 1.24541058 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-04, avg # of iterations = 2.1 total cpu time spent up to now is 166.4 secs total energy = -1230.72342273 Ry Harris-Foulkes estimate = -1230.76247666 Ry estimated scf accuracy < 0.18468585 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 5.6 total cpu time spent up to now is 200.1 secs total energy = -1230.72561748 Ry Harris-Foulkes estimate = -1230.74468711 Ry estimated scf accuracy < 0.08255122 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-05, avg # of iterations = 4.4 total cpu time spent up to now is 229.6 secs total energy = -1230.72805628 Ry Harris-Foulkes estimate = -1230.73453314 Ry estimated scf accuracy < 0.02303394 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 7.1 total cpu time spent up to now is 269.2 secs total energy = -1230.73085271 Ry Harris-Foulkes estimate = -1230.73108180 Ry estimated scf accuracy < 0.00082759 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-07, avg # of iterations = 6.6 total cpu time spent up to now is 309.6 secs total energy = -1230.73103317 Ry Harris-Foulkes estimate = -1230.73103808 Ry estimated scf accuracy < 0.00001639 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-09, avg # of iterations = 4.1 total cpu time spent up to now is 347.8 secs total energy = -1230.73104076 Ry Harris-Foulkes estimate = -1230.73104307 Ry estimated scf accuracy < 0.00000777 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-09, avg # of iterations = 2.0 total cpu time spent up to now is 371.4 secs total energy = -1230.73104153 Ry Harris-Foulkes estimate = -1230.73104164 Ry estimated scf accuracy < 0.00000030 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-10, avg # of iterations = 4.1 total cpu time spent up to now is 407.5 secs total energy = -1230.73104165 Ry Harris-Foulkes estimate = -1230.73104167 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-11, avg # of iterations = 2.9 total cpu time spent up to now is 440.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16261 PWs) bands (ev): -45.3532 -45.3532 -45.3529 -45.3529 -45.3148 -45.3148 -45.3143 -45.3143 -45.2883 -45.2883 -45.2879 -45.2879 -23.1389 -23.1389 -23.1389 -23.1389 -23.0706 -23.0706 -23.0706 -23.0706 -22.9528 -22.9528 -22.9528 -22.9528 -21.2034 -21.2034 -21.2034 -21.2034 -21.0721 -21.0721 -21.0721 -21.0721 -21.0007 -21.0007 -21.0006 -21.0006 -20.9626 -20.9626 -20.9626 -20.9626 -20.9433 -20.9433 -20.9432 -20.9432 -20.7879 -20.7879 -20.7879 -20.7879 -9.2517 -9.2517 -9.2516 -9.2516 -9.2268 -9.2268 -9.2255 -9.2255 -6.6909 -6.6909 -6.6898 -6.6898 -6.6805 -6.6805 -6.6802 -6.6802 -6.6773 -6.6773 -6.6673 -6.6673 -5.6119 -5.6119 -5.5909 -5.5909 -3.8923 -3.8923 -3.8636 -3.8636 -3.7846 -3.7846 -3.7538 -3.7538 -3.5427 -3.5427 -3.4048 -3.4048 -3.2031 -3.2031 -3.1981 -3.1981 -3.1628 -3.1628 -3.1565 -3.1565 0.5189 0.5189 1.3229 1.3229 2.6938 2.6938 3.4210 3.4210 3.4290 3.4290 3.4617 3.4617 3.4778 3.4778 3.7632 3.7632 4.1521 4.1521 4.3840 4.3840 4.4755 4.4755 4.4933 4.4933 4.4964 4.4964 4.7087 4.7087 4.7578 4.7578 4.8316 4.8316 4.8578 4.8578 4.9033 4.9033 4.9357 4.9357 4.9842 4.9842 5.3349 5.3349 5.3354 5.3354 5.3358 5.3358 5.3360 5.3360 5.6476 5.6476 6.4698 6.4698 6.4988 6.4988 6.5597 6.5597 6.7135 6.7135 6.7944 6.7944 6.8192 6.8192 6.8621 6.8621 7.0246 7.0246 7.1858 7.1858 7.5061 7.5061 7.5217 7.5217 7.6803 7.6803 8.8833 8.8833 9.2198 9.2198 9.2630 9.2630 9.2673 9.2673 9.3832 9.3832 9.9666 9.9666 10.3365 10.3365 10.4065 10.4065 10.4438 10.4438 10.4621 10.4621 10.5085 10.5085 10.7790 10.7790 10.9177 10.9177 11.5214 11.5214 11.5747 11.5747 11.9633 11.9633 11.9653 11.9653 12.0261 12.0261 12.0326 12.0326 12.8537 12.8537 12.8634 12.8634 12.8735 12.8735 12.8833 12.8833 13.0213 13.0213 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1305 ( 16220 PWs) bands (ev): -45.3531 -45.3531 -45.3531 -45.3531 -45.3145 -45.3145 -45.3143 -45.3143 -45.2881 -45.2881 -45.2879 -45.2879 -23.1389 -23.1389 -23.1389 -23.1389 -23.0705 -23.0705 -23.0705 -23.0705 -22.9528 -22.9528 -22.9528 -22.9528 -21.2034 -21.2034 -21.2034 -21.2034 -21.0721 -21.0721 -21.0721 -21.0721 -21.0006 -21.0006 -21.0006 -21.0006 -20.9626 -20.9626 -20.9626 -20.9626 -20.9433 -20.9433 -20.9432 -20.9432 -20.7879 -20.7879 -20.7879 -20.7879 -9.2517 -9.2517 -9.2516 -9.2516 -9.2265 -9.2265 -9.2258 -9.2258 -6.6905 -6.6905 -6.6899 -6.6899 -6.6804 -6.6804 -6.6803 -6.6803 -6.6750 -6.6750 -6.6699 -6.6699 -5.6069 -5.6069 -5.5964 -5.5964 -3.8854 -3.8854 -3.8711 -3.8711 -3.7773 -3.7773 -3.7619 -3.7619 -3.5092 -3.5092 -3.4404 -3.4404 -3.1927 -3.1927 -3.1873 -3.1873 -3.1726 -3.1726 -3.1665 -3.1665 0.6687 0.6687 1.0451 1.0451 3.0822 3.0822 3.4298 3.4298 3.4395 3.4395 3.4500 3.4500 3.4628 3.4628 3.6251 3.6251 4.1875 4.1875 4.4279 4.4279 4.4803 4.4803 4.4817 4.4817 4.5092 4.5092 4.5591 4.5591 4.6235 4.6235 4.6895 4.6895 4.8383 4.8383 4.8532 4.8532 4.9108 4.9108 4.9272 4.9272 5.3355 5.3355 5.3355 5.3355 5.3356 5.3356 5.3358 5.3358 6.1479 6.1479 6.4673 6.4673 6.4813 6.4813 6.5180 6.5180 6.7527 6.7527 6.7862 6.7862 6.8363 6.8363 6.8559 6.8559 7.1253 7.1253 7.2656 7.2656 7.3675 7.3675 7.4345 7.4345 7.8567 7.8567 8.4237 8.4237 9.2356 9.2356 9.2590 9.2590 9.3055 9.3055 9.3633 9.3633 10.2127 10.2127 10.3419 10.3419 10.4201 10.4201 10.4426 10.4426 10.4670 10.4670 10.4881 10.4881 10.7819 10.7819 10.8627 10.8627 11.5204 11.5204 11.5478 11.5478 11.9638 11.9638 11.9649 11.9649 12.0280 12.0280 12.0312 12.0312 12.8585 12.8585 12.8633 12.8633 12.8680 12.8680 12.8707 12.8707 13.1342 13.1342 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 16241 PWs) bands (ev): -45.3499 -45.3499 -45.3497 -45.3497 -45.3163 -45.3163 -45.3162 -45.3162 -45.2895 -45.2895 -45.2894 -45.2894 -23.1316 -23.1316 -23.1290 -23.1290 -23.0716 -23.0716 -23.0680 -23.0680 -22.9640 -22.9640 -22.9631 -22.9631 -21.1931 -21.1931 -21.1865 -21.1865 -21.0928 -21.0928 -21.0813 -21.0813 -20.9783 -20.9783 -20.9727 -20.9727 -20.9601 -20.9601 -20.9586 -20.9586 -20.9434 -20.9434 -20.9419 -20.9419 -20.8164 -20.8164 -20.8142 -20.8142 -9.2516 -9.2516 -9.2516 -9.2516 -9.2269 -9.2269 -9.2256 -9.2256 -6.6904 -6.6904 -6.6898 -6.6898 -6.6813 -6.6813 -6.6809 -6.6809 -6.6760 -6.6760 -6.6676 -6.6676 -5.4876 -5.4876 -5.4619 -5.4619 -3.9714 -3.9714 -3.9297 -3.9297 -3.8753 -3.8753 -3.8335 -3.8335 -3.5249 -3.5249 -3.3926 -3.3926 -3.2246 -3.2246 -3.2172 -3.2172 -3.1804 -3.1804 -3.1734 -3.1734 0.5651 0.5651 1.2857 1.2857 2.7820 2.7820 3.5609 3.5609 3.6293 3.6293 3.6454 3.6454 3.6525 3.6525 3.6756 3.6756 3.7368 3.7368 3.8565 3.8565 3.8868 3.8868 4.3539 4.3539 4.4355 4.4355 4.6162 4.6162 4.7653 4.7653 4.8206 4.8206 5.1162 5.1162 5.1328 5.1328 5.3997 5.3997 5.4634 5.4634 5.4743 5.4743 5.4874 5.4874 5.6192 5.6192 5.6496 5.6496 5.7400 5.7400 6.2207 6.2207 6.2453 6.2453 6.2781 6.2781 6.4743 6.4743 6.5813 6.5813 6.6239 6.6239 6.6818 6.6818 7.1119 7.1119 7.2885 7.2885 7.6646 7.6646 7.6935 7.6935 7.9573 7.9573 8.7920 8.7920 8.8326 8.8326 8.8706 8.8706 8.9331 8.9331 9.0256 9.0256 10.0214 10.0214 10.2581 10.2581 10.6201 10.6201 10.6820 10.6820 10.9419 10.9419 10.9687 10.9687 11.0483 11.0483 11.0883 11.0883 11.5549 11.5549 11.6416 11.6416 11.8541 11.8541 12.0004 12.0004 12.2193 12.2193 12.3038 12.3038 12.3266 12.3266 12.6891 12.6891 12.7064 12.7064 12.7326 12.7326 13.1101 13.1101 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.1925 0.1305 ( 16268 PWs) bands (ev): -45.3499 -45.3499 -45.3499 -45.3499 -45.3163 -45.3163 -45.3163 -45.3163 -45.2895 -45.2895 -45.2895 -45.2895 -23.1316 -23.1316 -23.1290 -23.1290 -23.0716 -23.0716 -23.0680 -23.0680 -22.9640 -22.9640 -22.9631 -22.9631 -21.1931 -21.1931 -21.1865 -21.1865 -21.0928 -21.0928 -21.0813 -21.0813 -20.9783 -20.9783 -20.9727 -20.9727 -20.9601 -20.9601 -20.9586 -20.9586 -20.9434 -20.9434 -20.9419 -20.9419 -20.8164 -20.8164 -20.8142 -20.8142 -9.2516 -9.2516 -9.2516 -9.2516 -9.2265 -9.2265 -9.2259 -9.2259 -6.6902 -6.6902 -6.6899 -6.6899 -6.6813 -6.6813 -6.6811 -6.6811 -6.6739 -6.6739 -6.6697 -6.6697 -5.4814 -5.4814 -5.4685 -5.4685 -3.9676 -3.9676 -3.9333 -3.9333 -3.8720 -3.8720 -3.8384 -3.8384 -3.4926 -3.4926 -3.4265 -3.4265 -3.2132 -3.2132 -3.2060 -3.2060 -3.1911 -3.1911 -3.1841 -3.1841 0.7035 0.7035 1.0454 1.0454 3.1195 3.1195 3.4999 3.4999 3.6351 3.6351 3.6508 3.6508 3.6737 3.6737 3.6762 3.6762 3.7529 3.7529 3.8642 3.8642 3.8812 3.8812 4.0632 4.0632 4.4744 4.4744 4.5922 4.5922 4.6558 4.6558 4.7244 4.7244 5.1142 5.1142 5.1263 5.1263 5.3858 5.3858 5.4416 5.4416 5.4788 5.4788 5.4808 5.4808 5.6480 5.6480 5.7184 5.7184 6.0468 6.0468 6.2307 6.2307 6.2419 6.2419 6.2787 6.2787 6.4869 6.4869 6.5743 6.5743 6.6187 6.6187 6.6556 6.6556 7.2220 7.2220 7.3705 7.3705 7.5034 7.5034 7.5770 7.5770 8.0760 8.0760 8.4385 8.4385 8.8829 8.8829 8.9294 8.9294 8.9837 8.9837 9.0379 9.0379 10.0998 10.0998 10.2276 10.2276 10.6305 10.6305 10.6773 10.6773 10.9508 10.9508 10.9716 10.9716 11.0540 11.0540 11.0912 11.0912 11.5663 11.5663 11.6106 11.6106 11.8746 11.8746 11.9380 11.9380 12.3031 12.3031 12.3114 12.3114 12.3658 12.3658 12.5795 12.5795 12.6951 12.6951 12.7290 12.7290 13.1627 13.1628 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.3849-0.0000 ( 16311 PWs) bands (ev): -45.3419 -45.3419 -45.3418 -45.3418 -45.3214 -45.3214 -45.3213 -45.3213 -45.2929 -45.2929 -45.2927 -45.2927 -23.1152 -23.1152 -23.0993 -23.0993 -23.0773 -23.0773 -23.0545 -23.0545 -22.9964 -22.9964 -22.9897 -22.9897 -21.1752 -21.1752 -21.1349 -21.1349 -21.1230 -21.1230 -21.0712 -21.0712 -20.9801 -20.9801 -20.9772 -20.9772 -20.9435 -20.9435 -20.9405 -20.9405 -20.9233 -20.9233 -20.9222 -20.9222 -20.8799 -20.8799 -20.8676 -20.8676 -9.2515 -9.2515 -9.2514 -9.2514 -9.2269 -9.2269 -9.2257 -9.2257 -6.6898 -6.6898 -6.6895 -6.6895 -6.6831 -6.6831 -6.6817 -6.6817 -6.6738 -6.6738 -6.6681 -6.6681 -5.1489 -5.1489 -5.1135 -5.1135 -4.2537 -4.2537 -4.1831 -4.1831 -4.0249 -4.0249 -3.9658 -3.9658 -3.4823 -3.4823 -3.3635 -3.3635 -3.2748 -3.2748 -3.2529 -3.2529 -3.2195 -3.2195 -3.2063 -3.2063 0.6600 0.6600 1.2150 1.2150 2.9148 2.9148 3.3106 3.3106 3.3526 3.3526 3.4029 3.4029 3.5291 3.5291 4.0589 4.0589 4.1299 4.1299 4.2054 4.2054 4.2125 4.2125 4.2598 4.2598 4.3883 4.3883 4.5924 4.5924 4.6551 4.6551 4.6997 4.6997 4.7512 4.7512 5.1056 5.1056 5.2553 5.2553 5.7373 5.7373 5.7982 5.7982 5.8177 5.8177 5.8246 5.8246 5.8470 5.8470 5.8948 5.8948 6.0254 6.0254 6.0625 6.0625 6.1342 6.1342 6.1777 6.1777 6.4679 6.4679 6.5755 6.5755 6.6565 6.6565 7.0975 7.0975 7.3850 7.3850 7.8535 7.8535 8.0327 8.0327 8.1836 8.1836 8.5023 8.5023 8.5622 8.5622 8.6417 8.6417 8.6879 8.6879 8.8476 8.8476 9.3945 9.3945 9.7035 9.7035 10.2940 10.2940 10.7197 10.7197 11.1205 11.1205 11.5354 11.5354 11.6040 11.6040 11.6558 11.6558 11.7656 11.7656 11.9674 11.9674 12.0090 12.0090 12.0733 12.0733 12.2690 12.2690 12.3016 12.3016 12.3376 12.3376 12.5198 12.5198 12.5432 12.5432 12.5966 12.5966 12.6643 12.6643 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9869 0.9869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.1305 ( 16299 PWs) bands (ev): -45.3419 -45.3419 -45.3418 -45.3418 -45.3214 -45.3214 -45.3213 -45.3213 -45.2928 -45.2928 -45.2927 -45.2927 -23.1152 -23.1152 -23.0993 -23.0993 -23.0773 -23.0773 -23.0545 -23.0545 -22.9964 -22.9964 -22.9897 -22.9897 -21.1752 -21.1752 -21.1349 -21.1349 -21.1230 -21.1230 -21.0712 -21.0712 -20.9801 -20.9801 -20.9772 -20.9772 -20.9435 -20.9435 -20.9405 -20.9405 -20.9233 -20.9233 -20.9222 -20.9222 -20.8799 -20.8799 -20.8676 -20.8676 -9.2515 -9.2515 -9.2515 -9.2515 -9.2266 -9.2266 -9.2260 -9.2260 -6.6897 -6.6897 -6.6896 -6.6896 -6.6828 -6.6828 -6.6821 -6.6821 -6.6724 -6.6724 -6.6695 -6.6695 -5.1413 -5.1413 -5.1216 -5.1216 -4.2508 -4.2508 -4.1862 -4.1862 -4.0235 -4.0235 -3.9686 -3.9686 -3.4528 -3.4528 -3.3934 -3.3934 -3.2606 -3.2606 -3.2411 -3.2411 -3.2328 -3.2328 -3.2177 -3.2177 0.7728 0.7728 1.0416 1.0416 3.1730 3.1730 3.3384 3.3384 3.3586 3.3586 3.4131 3.4131 3.4963 3.4963 3.7461 3.7461 4.2042 4.2042 4.2093 4.2093 4.2394 4.2394 4.2575 4.2575 4.4285 4.4285 4.5620 4.5620 4.6132 4.6132 4.6673 4.6673 4.7560 4.7560 4.8194 4.8194 5.6513 5.6513 5.7439 5.7439 5.7974 5.7974 5.8146 5.8146 5.8528 5.8528 5.8675 5.8675 5.8937 5.8937 5.9916 5.9916 6.0748 6.0748 6.1159 6.1159 6.2218 6.2218 6.3815 6.3815 6.5800 6.5800 6.6507 6.6507 7.2471 7.2471 7.4996 7.4996 7.6325 7.6325 7.8346 7.8346 8.2527 8.2527 8.4172 8.4172 8.5943 8.5943 8.6527 8.6527 8.7328 8.7328 8.8342 8.8342 9.5206 9.5206 9.6677 9.6677 10.3805 10.3805 10.6139 10.6139 11.2451 11.2451 11.4788 11.4788 11.5903 11.5903 11.6416 11.6416 11.7760 11.7760 11.8761 11.8761 12.0171 12.0171 12.0472 12.0472 12.2069 12.2069 12.2845 12.2845 12.3301 12.3301 12.3855 12.3855 12.6742 12.6742 12.7569 12.7569 12.8054 12.8054 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16288 PWs) bands (ev): -45.3349 -45.3349 -45.3349 -45.3349 -45.3264 -45.3264 -45.3264 -45.3264 -45.2946 -45.2946 -45.2946 -45.2946 -23.0974 -23.0974 -23.0974 -23.0974 -23.0495 -23.0495 -23.0495 -23.0495 -23.0206 -23.0206 -23.0205 -23.0205 -21.1550 -21.1550 -21.1550 -21.1550 -21.0496 -21.0496 -21.0496 -21.0496 -21.0258 -21.0258 -21.0258 -21.0258 -20.9258 -20.9258 -20.9258 -20.9258 -20.9078 -20.9078 -20.9078 -20.9078 -20.9050 -20.9050 -20.9050 -20.9050 -9.2515 -9.2515 -9.2514 -9.2514 -9.2269 -9.2269 -9.2258 -9.2258 -6.6898 -6.6898 -6.6892 -6.6892 -6.6839 -6.6839 -6.6821 -6.6821 -6.6729 -6.6729 -6.6683 -6.6683 -4.7249 -4.7249 -4.6934 -4.6934 -4.6420 -4.6420 -4.6047 -4.6047 -4.0599 -4.0599 -4.0330 -4.0330 -3.4534 -3.4534 -3.3437 -3.3437 -3.3065 -3.3065 -3.2704 -3.2704 -3.2437 -3.2437 -3.2225 -3.2225 0.7090 0.7090 1.1809 1.1809 2.9095 2.9095 3.1985 3.1985 3.2033 3.2033 3.3419 3.3419 3.5204 3.5204 4.0401 4.0401 4.2900 4.2900 4.3857 4.3857 4.4508 4.4508 4.5558 4.5558 4.5857 4.5857 4.6084 4.6084 4.7235 4.7235 4.9305 4.9305 5.0459 5.0459 5.0798 5.0798 5.1184 5.1184 5.2343 5.2343 5.2980 5.2980 5.3276 5.3276 5.5251 5.5251 5.8057 5.8057 5.9345 5.9345 6.1071 6.1071 6.1688 6.1688 6.1921 6.1921 6.2419 6.2419 6.3548 6.3548 6.9701 6.9701 7.0303 7.0303 7.0606 7.0606 7.4158 7.4158 7.8680 7.8680 8.2201 8.2201 8.2423 8.2423 8.4745 8.4745 8.6582 8.6582 8.7327 8.7327 8.8185 8.8185 8.8433 8.8433 8.9131 8.9131 8.9592 8.9592 10.0585 10.0585 10.7558 10.7558 11.0933 11.0933 11.4914 11.4914 11.7058 11.7058 11.9341 11.9341 11.9564 11.9564 11.9818 11.9818 12.0381 12.0381 12.0745 12.0745 12.1721 12.1721 12.2490 12.2490 12.2871 12.2871 12.3340 12.3340 12.3605 12.3605 12.4708 12.4708 12.6744 12.6744 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1305 ( 16318 PWs) bands (ev): -45.3351 -45.3351 -45.3349 -45.3349 -45.3266 -45.3266 -45.3264 -45.3264 -45.2947 -45.2947 -45.2945 -45.2945 -23.0974 -23.0974 -23.0973 -23.0973 -23.0495 -23.0495 -23.0495 -23.0495 -23.0206 -23.0206 -23.0206 -23.0206 -21.1550 -21.1550 -21.1550 -21.1550 -21.0496 -21.0496 -21.0496 -21.0496 -21.0258 -21.0258 -21.0258 -21.0258 -20.9259 -20.9259 -20.9258 -20.9258 -20.9078 -20.9078 -20.9078 -20.9078 -20.9050 -20.9050 -20.9050 -20.9050 -9.2514 -9.2514 -9.2514 -9.2514 -9.2266 -9.2266 -9.2261 -9.2261 -6.6896 -6.6896 -6.6893 -6.6893 -6.6835 -6.6835 -6.6826 -6.6826 -6.6718 -6.6718 -6.6695 -6.6695 -4.7170 -4.7170 -4.7010 -4.7010 -4.6336 -4.6336 -4.6147 -4.6147 -4.0536 -4.0536 -4.0402 -4.0402 -3.4259 -3.4259 -3.3711 -3.3711 -3.2905 -3.2905 -3.2591 -3.2591 -3.2582 -3.2582 -3.2343 -3.2343 0.8073 0.8073 1.0376 1.0376 3.0629 3.0629 3.1734 3.1734 3.3099 3.3099 3.3861 3.3861 3.4754 3.4754 3.7336 3.7336 4.3698 4.3698 4.4056 4.4056 4.4747 4.4747 4.5377 4.5377 4.5411 4.5411 4.5776 4.5776 4.7776 4.7776 4.8809 4.8809 5.0616 5.0616 5.0753 5.0753 5.1122 5.1122 5.1229 5.1229 5.3069 5.3069 5.3212 5.3212 5.8060 5.8060 5.8462 5.8462 5.9095 5.9095 6.0657 6.0657 6.1701 6.1701 6.1839 6.1839 6.2458 6.2458 6.2920 6.2920 6.9887 6.9887 7.0115 7.0115 7.2165 7.2165 7.5696 7.5696 7.6012 7.6012 7.9498 7.9498 8.3092 8.3092 8.4721 8.4721 8.6914 8.6914 8.8119 8.8119 8.8218 8.8218 8.8776 8.8776 8.8886 8.8886 8.9418 8.9418 10.2594 10.2594 10.6022 10.6022 11.2118 11.2118 11.4180 11.4180 11.7213 11.7213 11.8750 11.8750 11.9546 11.9546 11.9580 11.9580 12.0305 12.0305 12.0949 12.0949 12.1681 12.1681 12.2202 12.2202 12.3006 12.3006 12.3280 12.3280 12.4179 12.4179 12.5121 12.5121 12.5869 12.5869 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 16306 PWs) bands (ev): -45.3443 -45.3443 -45.3443 -45.3443 -45.3197 -45.3197 -45.3196 -45.3196 -45.2921 -45.2921 -45.2920 -45.2920 -23.1141 -23.1141 -23.1141 -23.1141 -23.0677 -23.0677 -23.0677 -23.0677 -22.9838 -22.9838 -22.9838 -22.9838 -21.1655 -21.1655 -21.1655 -21.1655 -21.0986 -21.0986 -21.0986 -21.0986 -20.9712 -20.9712 -20.9712 -20.9712 -20.9447 -20.9447 -20.9447 -20.9447 -20.9324 -20.9324 -20.9323 -20.9323 -20.8570 -20.8570 -20.8570 -20.8570 -9.2515 -9.2515 -9.2515 -9.2515 -9.2269 -9.2269 -9.2257 -9.2257 -6.6899 -6.6899 -6.6896 -6.6896 -6.6827 -6.6827 -6.6815 -6.6815 -6.6743 -6.6743 -6.6680 -6.6680 -5.2561 -5.2561 -5.2242 -5.2242 -4.0951 -4.0951 -4.0706 -4.0706 -4.0179 -4.0179 -3.9935 -3.9935 -3.4948 -3.4948 -3.3721 -3.3721 -3.2593 -3.2593 -3.2452 -3.2452 -3.2084 -3.2084 -3.1982 -3.1982 0.6353 0.6353 1.2317 1.2317 2.8886 2.8886 3.3609 3.3609 3.4479 3.4479 3.4940 3.4940 3.5428 3.5428 3.9533 3.9533 4.0135 4.0135 4.0429 4.0429 4.0660 4.0660 4.1613 4.1613 4.5068 4.5068 4.5417 4.5417 4.6723 4.6723 4.7443 4.7443 4.8128 4.8128 5.1256 5.1256 5.2964 5.2964 5.7182 5.7182 5.7221 5.7221 5.8890 5.8890 5.9257 5.9257 5.9651 5.9651 6.0331 6.0331 6.0663 6.0663 6.1911 6.1911 6.2607 6.2607 6.2768 6.2768 6.3169 6.3169 6.3436 6.3436 6.4237 6.4237 7.1177 7.1177 7.3285 7.3285 7.8617 7.8617 7.8827 7.8827 8.0764 8.0764 8.5382 8.5382 8.5798 8.5798 8.6742 8.6742 8.7477 8.7477 8.7596 8.7596 9.5589 9.5589 9.9338 9.9338 10.3863 10.3863 10.7201 10.7201 11.1317 11.1317 11.6135 11.6135 11.6299 11.6299 11.6730 11.6730 11.7025 11.7025 11.7498 11.7498 11.8113 11.8113 11.9636 11.9636 12.2856 12.2856 12.4577 12.4577 12.4814 12.4814 12.6550 12.6550 12.7099 12.7099 12.7385 12.7385 12.7607 12.7608 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.1305 ( 16301 PWs) bands (ev): -45.3442 -45.3442 -45.3442 -45.3442 -45.3197 -45.3197 -45.3197 -45.3197 -45.2921 -45.2921 -45.2920 -45.2920 -23.1141 -23.1141 -23.1141 -23.1141 -23.0677 -23.0677 -23.0677 -23.0677 -22.9838 -22.9838 -22.9837 -22.9837 -21.1655 -21.1655 -21.1655 -21.1655 -21.0986 -21.0986 -21.0986 -21.0986 -20.9712 -20.9712 -20.9712 -20.9712 -20.9447 -20.9447 -20.9447 -20.9447 -20.9324 -20.9324 -20.9324 -20.9324 -20.8570 -20.8570 -20.8570 -20.8570 -9.2515 -9.2515 -9.2515 -9.2515 -9.2266 -9.2266 -9.2260 -9.2260 -6.6898 -6.6898 -6.6897 -6.6897 -6.6824 -6.6824 -6.6819 -6.6819 -6.6727 -6.6727 -6.6696 -6.6696 -5.2484 -5.2484 -5.2324 -5.2324 -4.0881 -4.0881 -4.0754 -4.0754 -4.0138 -4.0138 -4.0012 -4.0012 -3.4644 -3.4644 -3.4031 -3.4031 -3.2462 -3.2462 -3.2332 -3.2332 -3.2207 -3.2207 -3.2097 -3.2097 0.7548 0.7548 1.0424 1.0424 3.1792 3.1792 3.3897 3.3897 3.4622 3.4622 3.4743 3.4743 3.5195 3.5195 3.7245 3.7245 4.0194 4.0194 4.0342 4.0342 4.0890 4.0890 4.1407 4.1407 4.5277 4.5277 4.5647 4.5647 4.6304 4.6304 4.6522 4.6522 4.8171 4.8171 4.8556 4.8556 5.7186 5.7186 5.7205 5.7205 5.7536 5.7536 5.9114 5.9114 5.9352 5.9352 5.9530 5.9530 6.0253 6.0253 6.0532 6.0532 6.1996 6.1996 6.2538 6.2538 6.2745 6.2745 6.3179 6.3179 6.3399 6.3399 6.3612 6.3612 7.2668 7.2668 7.4471 7.4471 7.6267 7.6267 7.7172 7.7172 8.1610 8.1610 8.3833 8.3833 8.6377 8.6377 8.6988 8.6988 8.7661 8.7661 8.7763 8.7763 9.6851 9.6851 9.8684 9.8684 10.4649 10.4649 10.6316 10.6316 11.2514 11.2514 11.5033 11.5033 11.6281 11.6281 11.6419 11.6419 11.7301 11.7301 11.7454 11.7454 11.8252 11.8252 11.8877 11.8877 12.3153 12.3153 12.4440 12.4440 12.4863 12.4863 12.5046 12.5046 12.7520 12.7520 12.8052 12.8052 12.8188 12.8188 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 16314 PWs) bands (ev): -45.3360 -45.3360 -45.3360 -45.3360 -45.3252 -45.3252 -45.3251 -45.3251 -45.2950 -45.2950 -45.2949 -45.2949 -23.0955 -23.0955 -23.0843 -23.0843 -23.0690 -23.0690 -23.0511 -23.0511 -23.0208 -23.0208 -23.0142 -23.0142 -21.1460 -21.1460 -21.1258 -21.1258 -21.1001 -21.1001 -21.0719 -21.0719 -21.0201 -21.0201 -21.0164 -21.0164 -20.9244 -20.9244 -20.9211 -20.9211 -20.9112 -20.9112 -20.9102 -20.9102 -20.8987 -20.8987 -20.8922 -20.8922 -9.2515 -9.2515 -9.2514 -9.2514 -9.2269 -9.2269 -9.2258 -9.2258 -6.6897 -6.6897 -6.6892 -6.6892 -6.6839 -6.6839 -6.6821 -6.6821 -6.6730 -6.6730 -6.6684 -6.6684 -4.8620 -4.8620 -4.8231 -4.8231 -4.4189 -4.4189 -4.3676 -4.3676 -4.1645 -4.1645 -4.1252 -4.1252 -3.4571 -3.4571 -3.3468 -3.3468 -3.2980 -3.2980 -3.2747 -3.2747 -3.2386 -3.2386 -3.2239 -3.2239 0.7061 0.7061 1.1787 1.1787 2.9140 2.9140 3.1900 3.1900 3.2780 3.2780 3.2967 3.2967 3.4418 3.4418 3.9686 3.9686 4.2928 4.2928 4.4482 4.4482 4.4958 4.4958 4.5667 4.5667 4.5950 4.5950 4.6274 4.6274 4.6356 4.6356 4.6714 4.6714 4.7492 4.7492 5.2067 5.2067 5.2842 5.2842 5.4710 5.4710 5.5023 5.5023 5.5269 5.5269 5.6864 5.6864 5.8647 5.8647 5.9308 5.9308 6.1103 6.1103 6.1451 6.1451 6.1622 6.1622 6.3544 6.3544 6.4348 6.4348 6.7723 6.7723 6.8290 6.8290 7.0460 7.0460 7.3035 7.3035 7.8900 7.8900 8.0501 8.0501 8.1003 8.1003 8.4131 8.4131 8.5083 8.5083 8.5707 8.5707 8.6985 8.6985 8.7459 8.7459 8.9535 8.9535 9.1791 9.1791 10.1796 10.1796 10.8171 10.8171 11.0667 11.0667 11.6307 11.6307 11.7588 11.7588 11.9341 11.9341 11.9603 11.9603 12.0196 12.0196 12.0618 12.0618 12.0822 12.0822 12.1659 12.1659 12.1960 12.1960 12.4456 12.4456 12.5682 12.5682 12.6037 12.6037 12.6238 12.6238 12.7270 12.7271 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1305 ( 16309 PWs) bands (ev): -45.3359 -45.3359 -45.3359 -45.3359 -45.3252 -45.3252 -45.3252 -45.3252 -45.2950 -45.2950 -45.2949 -45.2949 -23.0955 -23.0955 -23.0843 -23.0843 -23.0690 -23.0690 -23.0511 -23.0511 -23.0207 -23.0207 -23.0142 -23.0142 -21.1460 -21.1460 -21.1258 -21.1258 -21.1001 -21.1001 -21.0719 -21.0719 -21.0201 -21.0201 -21.0164 -21.0164 -20.9244 -20.9244 -20.9211 -20.9211 -20.9112 -20.9112 -20.9102 -20.9102 -20.8987 -20.8987 -20.8922 -20.8922 -9.2514 -9.2514 -9.2514 -9.2514 -9.2266 -9.2266 -9.2261 -9.2261 -6.6895 -6.6895 -6.6893 -6.6893 -6.6834 -6.6834 -6.6826 -6.6826 -6.6718 -6.6718 -6.6695 -6.6695 -4.8538 -4.8538 -4.8319 -4.8319 -4.4138 -4.4138 -4.3732 -4.3732 -4.1600 -4.1600 -4.1308 -4.1308 -3.4295 -3.4295 -3.3744 -3.3744 -3.2828 -3.2828 -3.2618 -3.2618 -3.2531 -3.2531 -3.2364 -3.2364 0.8044 0.8044 1.0349 1.0349 3.1153 3.1153 3.2223 3.2223 3.2866 3.2866 3.3258 3.3258 3.4032 3.4032 3.6717 3.6717 4.3974 4.3974 4.4543 4.4543 4.5127 4.5127 4.5431 4.5431 4.5578 4.5578 4.5844 4.5844 4.6590 4.6590 4.6824 4.6824 4.7998 4.7998 4.9518 4.9518 5.4726 5.4726 5.4891 5.4891 5.5274 5.5274 5.5461 5.5461 5.7707 5.7707 5.8697 5.8697 5.9321 5.9321 6.0514 6.0514 6.1245 6.1245 6.1506 6.1506 6.3649 6.3649 6.4290 6.4290 6.7753 6.7753 6.8183 6.8183 7.2201 7.2201 7.4531 7.4531 7.6245 7.6245 7.8125 7.8125 8.1433 8.1433 8.3404 8.3404 8.5888 8.5888 8.6391 8.6391 8.6895 8.6895 8.7243 8.7243 9.0496 9.0496 9.1516 9.1516 10.3460 10.3460 10.6655 10.6655 11.2301 11.2301 11.5436 11.5436 11.7180 11.7180 11.8208 11.8208 11.9581 11.9581 11.9873 11.9873 12.0819 12.0819 12.1090 12.1090 12.1827 12.1827 12.2147 12.2147 12.4918 12.4918 12.5228 12.5228 12.5599 12.5599 12.6018 12.6018 12.8072 12.8072 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 16314 PWs) bands (ev): -45.3299 -45.3299 -45.3299 -45.3299 -45.3298 -45.3298 -45.3298 -45.3298 -45.2964 -45.2964 -45.2963 -45.2963 -23.0649 -23.0649 -23.0649 -23.0649 -23.0649 -23.0649 -23.0648 -23.0648 -23.0381 -23.0381 -23.0381 -23.0381 -21.0920 -21.0920 -21.0920 -21.0920 -21.0847 -21.0847 -21.0846 -21.0846 -21.0755 -21.0755 -21.0755 -21.0755 -20.9141 -20.9141 -20.9141 -20.9141 -20.9026 -20.9026 -20.9026 -20.9026 -20.9000 -20.9000 -20.8999 -20.8999 -9.2514 -9.2514 -9.2514 -9.2514 -9.2269 -9.2269 -9.2259 -9.2259 -6.6895 -6.6895 -6.6891 -6.6891 -6.6842 -6.6842 -6.6823 -6.6823 -6.6726 -6.6726 -6.6686 -6.6686 -4.5492 -4.5492 -4.5072 -4.5072 -4.4553 -4.4553 -4.4534 -4.4534 -4.4200 -4.4200 -4.4150 -4.4150 -3.4449 -3.4449 -3.3394 -3.3394 -3.2987 -3.2987 -3.2954 -3.2954 -3.2426 -3.2426 -3.2368 -3.2368 0.7271 0.7271 1.1593 1.1593 2.9053 2.9053 3.1789 3.1789 3.2016 3.2016 3.3258 3.3258 3.3285 3.3285 3.8238 3.8238 4.3779 4.3779 4.4790 4.4790 4.5105 4.5105 4.5140 4.5140 4.6231 4.6231 4.6249 4.6249 5.0011 5.0011 5.0018 5.0018 5.0614 5.0614 5.0618 5.0618 5.3751 5.3751 5.5420 5.5420 5.5584 5.5584 5.5983 5.5983 5.5992 5.5992 5.6150 5.6150 5.6530 5.6530 5.6621 5.6621 6.5191 6.5191 6.5287 6.5287 6.5573 6.5573 6.5578 6.5578 6.5924 6.5924 6.5983 6.5983 6.9678 6.9678 7.2171 7.2171 7.8531 7.8531 7.9805 7.9805 7.9888 7.9888 8.4106 8.4106 8.4860 8.4860 8.4896 8.4896 8.5617 8.5617 8.7538 8.7538 8.7816 8.7816 8.7856 8.7856 10.2313 10.2313 10.9048 10.9048 11.0740 11.0740 11.7014 11.7014 11.9318 11.9318 11.9831 11.9831 11.9912 11.9912 12.0072 12.0072 12.0264 12.0264 12.0297 12.0297 12.0363 12.0363 12.0507 12.0507 12.6108 12.6108 12.6141 12.6141 12.7900 12.7900 12.8398 12.8398 13.0343 13.0343 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1305 ( 16299 PWs) bands (ev): -45.3299 -45.3299 -45.3299 -45.3299 -45.3298 -45.3298 -45.3298 -45.3298 -45.2964 -45.2964 -45.2963 -45.2963 -23.0649 -23.0649 -23.0649 -23.0649 -23.0649 -23.0649 -23.0648 -23.0648 -23.0381 -23.0381 -23.0381 -23.0381 -21.0920 -21.0920 -21.0920 -21.0920 -21.0847 -21.0847 -21.0846 -21.0846 -21.0755 -21.0755 -21.0755 -21.0755 -20.9141 -20.9141 -20.9141 -20.9141 -20.9026 -20.9026 -20.9026 -20.9026 -20.8999 -20.8999 -20.8999 -20.8999 -9.2514 -9.2514 -9.2514 -9.2514 -9.2267 -9.2267 -9.2261 -9.2261 -6.6894 -6.6894 -6.6892 -6.6892 -6.6837 -6.6837 -6.6828 -6.6828 -6.6716 -6.6716 -6.6696 -6.6696 -4.5393 -4.5393 -4.5184 -4.5184 -4.4467 -4.4467 -4.4441 -4.4441 -4.4291 -4.4291 -4.4249 -4.4249 -3.4183 -3.4183 -3.3656 -3.3656 -3.2844 -3.2844 -3.2804 -3.2804 -3.2564 -3.2564 -3.2511 -3.2511 0.8179 0.8179 1.0293 1.0293 3.1238 3.1238 3.2152 3.2152 3.2334 3.2334 3.2898 3.2898 3.2968 3.2968 3.5645 3.5645 4.4318 4.4318 4.4725 4.4725 4.5296 4.5296 4.5339 4.5339 4.5820 4.5820 4.5869 4.5869 5.0214 5.0214 5.0220 5.0220 5.0506 5.0506 5.0510 5.0510 5.4530 5.4530 5.5603 5.5603 5.5705 5.5705 5.5709 5.5709 5.5880 5.5880 5.5906 5.5906 5.6542 5.6542 5.6578 5.6578 6.5256 6.5256 6.5347 6.5347 6.5428 6.5428 6.5487 6.5487 6.5944 6.5944 6.5972 6.5972 7.1566 7.1566 7.3756 7.3756 7.6018 7.6018 7.7414 7.7414 7.9917 7.9917 8.2465 8.2465 8.6065 8.6065 8.6417 8.6417 8.6651 8.6651 8.7283 8.7283 8.7462 8.7462 8.7588 8.7588 10.4071 10.4071 10.7426 10.7426 11.2707 11.2707 11.6841 11.6841 11.7322 11.7322 11.8299 11.8299 12.0305 12.0305 12.0370 12.0370 12.0387 12.0387 12.0442 12.0442 12.0477 12.0477 12.0599 12.0599 12.6713 12.6713 12.7360 12.7360 12.7748 12.7748 12.8688 12.8688 12.9251 12.9251 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4532 ev ! total energy = -1230.73104166 Ry Harris-Foulkes estimate = -1230.73104166 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -711.02875487 Ry hartree contribution = 431.76946979 Ry xc contribution = -239.53697842 Ry ewald contribution = -711.93475961 Ry smearing contrib. (-TS) = -0.00001855 Ry convergence has been achieved in 12 iterations Writing output data file Nb3PbS6.save init_run : 11.99s CPU 12.20s WALL ( 1 calls) electrons : 423.25s CPU 425.43s WALL ( 1 calls) Called by init_run: wfcinit : 11.23s CPU 11.34s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 375.30s CPU 377.08s WALL ( 12 calls) sum_band : 44.23s CPU 44.55s WALL ( 12 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 13 calls) v_h : 0.02s CPU 0.02s WALL ( 13 calls) v_xc : 0.15s CPU 0.15s WALL ( 13 calls) newd : 3.52s CPU 3.56s WALL ( 13 calls) mix_rho : 0.15s CPU 0.15s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.49s WALL ( 350 calls) cegterg : 367.16s CPU 368.81s WALL ( 168 calls) Called by sum_band: sum_band:bec : 4.54s CPU 4.49s WALL ( 168 calls) addusdens : 1.52s CPU 1.53s WALL ( 12 calls) Called by *egterg: h_psi : 207.41s CPU 208.85s WALL ( 918 calls) s_psi : 24.46s CPU 24.42s WALL ( 918 calls) g_psi : 0.16s CPU 0.17s WALL ( 736 calls) cdiaghg : 111.38s CPU 111.71s WALL ( 904 calls) cegterg:over : 13.49s CPU 13.44s WALL ( 736 calls) cegterg:upda : 9.31s CPU 9.29s WALL ( 736 calls) cegterg:last : 3.59s CPU 3.57s WALL ( 168 calls) cdiaghg:chol : 4.14s CPU 4.15s WALL ( 904 calls) cdiaghg:inve : 3.67s CPU 3.68s WALL ( 904 calls) cdiaghg:para : 9.06s CPU 9.05s WALL ( 1808 calls) Called by h_psi: h_psi:vloc : 167.27s CPU 168.69s WALL ( 918 calls) h_psi:vnl : 39.72s CPU 39.78s WALL ( 918 calls) add_vuspsi : 19.58s CPU 19.53s WALL ( 918 calls) General routines calbec : 27.52s CPU 27.69s WALL ( 1086 calls) fft : 0.52s CPU 0.53s WALL ( 387 calls) ffts : 0.07s CPU 0.07s WALL ( 100 calls) fftw : 191.97s CPU 193.67s WALL ( 457636 calls) interpolate : 0.18s CPU 0.19s WALL ( 100 calls) Parallel routines fft_scatter : 151.15s CPU 151.71s WALL ( 458123 calls) PWSCF : 7m31.94s CPU 7m36.79s WALL This run was terminated on: 8:14:44 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=