Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:38:16 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 39 10 1876 1135 164 Max 55 40 11 1881 1149 171 Sum 3901 2815 769 135195 82273 12011 bravais-lattice index = 14 lattice parameter (alat) = 14.5887 a.u. unit-cell volume = 1835.5759 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 208.00 number of Kohn-Sham states= 250 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)= 14.588685 celldm(2)= 1.000000 celldm(3)= 0.682642 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 0.682642 ) 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 1.464896 ) PseudoPot. # 1 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. # 2 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 Nb 13.00 92.90640 Nb( 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 ) ( 0.3413212 ) 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 ) ( 0.3413212 ) 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 ) ( 0.3413212 ) 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 ) ( 0.3413212 ) 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 ) ( 0.3413212 ) 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 ) ( 0.3413212 ) 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 ) ( 0.3413212 ) 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 ) ( 0.3413212 ) 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 ) ( 0.3413212 ) 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 ) ( 0.3413212 ) 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 ) ( 0.3413212 ) 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 ) ( 0.3413212 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2929791), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5859583), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2929791), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5859583), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2929791), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5859583), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2929791), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5859583), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 135195 G-vectors FFT dimensions: ( 75, 75, 54) Smooth grid: 82273 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.16 Mb ( 304, 250) NL pseudopotentials 1.26 Mb ( 152, 544) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1878) G-vector shells 0.01 Mb ( 918) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.64 Mb ( 304, 1000) Each subspace H/S matrix 0.42 Mb ( 166, 166) Each matrix 4.15 Mb ( 544, 2, 250) Arrays for rho mixing 0.69 Mb ( 5625, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 207.97048, renormalised to 208.00000 Starting wfc are 368 randomized atomic wfcs total cpu time spent up to now is 9.8 secs per-process dynamical memory: 68.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.69E-04, avg # of iterations = 1.0 total cpu time spent up to now is 36.2 secs total energy = -2205.72427752 Ry Harris-Foulkes estimate = -2207.21023534 Ry estimated scf accuracy < 1.83969593 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-04, avg # of iterations = 5.0 total cpu time spent up to now is 65.2 secs total energy = -2201.71817583 Ry Harris-Foulkes estimate = -2212.94179464 Ry estimated scf accuracy < 65.36725536 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-04, avg # of iterations = 5.2 total cpu time spent up to now is 90.5 secs total energy = -2206.85342252 Ry Harris-Foulkes estimate = -2206.97232443 Ry estimated scf accuracy < 0.46820933 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 2.2 total cpu time spent up to now is 106.5 secs total energy = -2206.89644303 Ry Harris-Foulkes estimate = -2206.90976980 Ry estimated scf accuracy < 0.05291187 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 4.2 total cpu time spent up to now is 124.1 secs total energy = -2206.90279493 Ry Harris-Foulkes estimate = -2206.90448118 Ry estimated scf accuracy < 0.00395339 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-06, avg # of iterations = 6.1 total cpu time spent up to now is 147.0 secs total energy = -2206.90368308 Ry Harris-Foulkes estimate = -2206.90379057 Ry estimated scf accuracy < 0.00025554 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 3.8 total cpu time spent up to now is 164.5 secs total energy = -2206.90372582 Ry Harris-Foulkes estimate = -2206.90373016 Ry estimated scf accuracy < 0.00001266 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 6.09E-09, avg # of iterations = 5.2 total cpu time spent up to now is 186.5 secs total energy = -2206.90372879 Ry Harris-Foulkes estimate = -2206.90373058 Ry estimated scf accuracy < 0.00000374 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.80E-09, avg # of iterations = 4.1 total cpu time spent up to now is 205.1 secs total energy = -2206.90372954 Ry Harris-Foulkes estimate = -2206.90372959 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 2.9 total cpu time spent up to now is 220.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10263 PWs) bands (ev): -38.7749 -38.7749 -38.7408 -38.7408 -38.7408 -38.7408 -38.7232 -38.7232 -38.7159 -38.7159 -38.7159 -38.7159 -38.3652 -38.3652 -38.3640 -38.3640 -38.1106 -38.1106 -38.1099 -38.1099 -16.3182 -16.3182 -16.3175 -16.3175 -16.3034 -16.3034 -16.2625 -16.2625 -16.2591 -16.2591 -16.1757 -16.1757 -16.1630 -16.1630 -16.1618 -16.1618 -15.7652 -15.7652 -15.7289 -15.7289 -14.2868 -14.2868 -14.2853 -14.2853 -14.2631 -14.2631 -14.2347 -14.2347 -14.2307 -14.2307 -14.2150 -14.2150 -14.1761 -14.1761 -14.1737 -14.1737 -14.1585 -14.1585 -14.1531 -14.1531 -14.1358 -14.1358 -14.0942 -14.0942 -14.0166 -14.0166 -13.9862 -13.9862 -13.8709 -13.8709 -13.8318 -13.8318 -13.6457 -13.6457 -13.6449 -13.6449 -13.0734 -13.0734 -13.0717 -13.0717 1.7493 1.7493 1.7526 1.7526 1.7531 1.7531 1.7728 1.7728 1.7730 1.7730 1.7756 1.7756 1.7850 1.7850 1.7859 1.7859 1.7862 1.7862 1.7878 1.7878 1.7936 1.7936 1.7966 1.7966 2.1954 2.1954 2.1984 2.1984 2.2004 2.2004 2.2038 2.2038 2.2079 2.2079 2.2199 2.2199 2.2216 2.2216 2.2222 2.2222 2.2316 2.2316 2.2363 2.2363 2.2424 2.2424 2.2516 2.2516 2.2533 2.2533 2.2577 2.2577 2.2584 2.2584 2.2728 2.2728 2.2744 2.2744 2.2792 2.2792 6.9513 6.9513 8.9405 8.9405 8.9594 8.9594 9.9744 9.9744 9.9780 9.9780 10.5092 10.5092 11.5778 11.5778 12.2558 12.2558 12.3875 12.3875 12.3977 12.3977 12.7875 12.7875 12.8020 12.8020 12.9130 12.9130 13.6465 13.6465 13.6703 13.6703 13.9645 13.9645 13.9688 13.9688 13.9816 13.9816 14.1380 14.1380 14.3250 14.3250 14.3435 14.3435 14.4668 14.4668 14.5582 14.5582 14.7362 14.7362 14.9059 14.9059 14.9074 14.9074 14.9236 14.9236 14.9264 14.9264 14.9350 14.9350 15.0202 15.0202 15.0309 15.0309 15.9942 15.9942 16.0240 16.0240 16.0418 16.0418 16.0761 16.0761 16.1704 16.1704 16.7769 16.7769 16.8975 16.8975 17.2582 17.2582 17.2706 17.2706 17.3531 17.3531 17.9396 17.9396 18.0236 18.0236 18.0320 18.0320 18.0551 18.0551 18.4336 18.4336 18.4623 18.4623 18.5055 18.5055 18.5555 18.5555 19.3082 19.3082 19.3393 19.3393 19.3470 19.3470 19.4190 19.4190 19.5094 19.5094 19.6842 19.6842 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9991 0.9991 0.9887 0.9887 0.0783 0.0783 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2930 ( 10276 PWs) bands (ev): -38.7698 -38.7698 -38.7386 -38.7386 -38.7386 -38.7386 -38.7278 -38.7278 -38.7183 -38.7183 -38.7183 -38.7183 -38.3412 -38.3412 -38.3407 -38.3407 -38.1355 -38.1355 -38.1350 -38.1350 -16.3139 -16.3139 -16.3125 -16.3125 -16.2918 -16.2918 -16.2693 -16.2693 -16.2640 -16.2640 -16.1876 -16.1876 -16.0924 -16.0924 -16.0893 -16.0893 -15.7761 -15.7761 -15.7438 -15.7438 -14.2923 -14.2923 -14.2813 -14.2813 -14.2672 -14.2672 -14.2268 -14.2268 -14.2005 -14.2005 -14.1952 -14.1952 -14.1728 -14.1728 -14.1500 -14.1500 -14.1351 -14.1351 -14.1204 -14.1204 -14.1116 -14.1116 -14.0838 -14.0838 -14.0289 -14.0289 -14.0014 -14.0014 -13.8540 -13.8540 -13.8197 -13.8197 -13.6714 -13.6714 -13.6658 -13.6658 -13.2250 -13.2250 -13.2247 -13.2247 1.7519 1.7519 1.7530 1.7530 1.7563 1.7563 1.7649 1.7649 1.7713 1.7713 1.7810 1.7810 1.7814 1.7814 1.7817 1.7817 1.7863 1.7863 1.7902 1.7902 1.7923 1.7923 1.7927 1.7927 2.1923 2.1923 2.1952 2.1952 2.1989 2.1989 2.2034 2.2034 2.2124 2.2124 2.2142 2.2142 2.2229 2.2229 2.2271 2.2271 2.2273 2.2273 2.2349 2.2349 2.2450 2.2450 2.2462 2.2462 2.2539 2.2539 2.2612 2.2612 2.2629 2.2629 2.2746 2.2746 2.2776 2.2776 2.2802 2.2802 7.1953 7.1953 9.0722 9.0722 9.0913 9.0913 9.9026 9.9026 10.0013 10.0013 10.0057 10.0057 11.9136 11.9136 12.2083 12.2083 12.2352 12.2352 12.8189 12.8189 12.8635 12.8635 12.8816 12.8816 13.2223 13.2223 13.8266 13.8266 13.8353 13.8353 13.9229 13.9229 14.0485 14.0485 14.0677 14.0677 14.1408 14.1408 14.3300 14.3300 14.3356 14.3356 14.3472 14.3472 14.4767 14.4767 14.6453 14.6453 14.6461 14.6461 14.6750 14.6750 14.6825 14.6825 14.8279 14.8279 15.0936 15.0936 15.1051 15.1051 15.3137 15.3137 16.0855 16.0855 16.1412 16.1412 16.1476 16.1476 16.1741 16.1741 16.1911 16.1911 16.3084 16.3084 16.9181 16.9181 17.3579 17.3579 17.3990 17.3990 17.7714 17.7714 17.8267 17.8267 17.8559 17.8559 17.8711 17.8711 17.9373 17.9373 18.4554 18.4554 18.5055 18.5055 18.5352 18.5352 18.5353 18.5353 18.6069 18.6069 19.2103 19.2103 19.2530 19.2530 19.2786 19.2786 19.3427 19.3427 19.3818 19.3818 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9775 0.9775 0.4220 0.4220 0.3133 0.3133 0.0611 0.0611 0.0182 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5860 ( 10312 PWs) bands (ev): -38.7567 -38.7567 -38.7408 -38.7408 -38.7324 -38.7324 -38.7324 -38.7324 -38.7249 -38.7249 -38.7249 -38.7249 -38.2788 -38.2788 -38.2783 -38.2783 -38.2002 -38.2002 -38.1999 -38.1999 -16.3027 -16.3027 -16.2979 -16.2979 -16.2856 -16.2856 -16.2792 -16.2792 -16.2595 -16.2595 -16.2193 -16.2193 -15.9431 -15.9431 -15.9317 -15.9317 -15.8260 -15.8260 -15.8035 -15.8035 -14.3002 -14.3002 -14.2931 -14.2931 -14.2435 -14.2435 -14.2148 -14.2148 -14.2071 -14.2071 -14.1956 -14.1956 -14.1363 -14.1363 -14.0860 -14.0860 -14.0828 -14.0828 -14.0792 -14.0792 -14.0716 -14.0716 -14.0492 -14.0492 -13.9387 -13.9387 -13.9222 -13.9222 -13.8040 -13.8040 -13.7809 -13.7809 -13.7336 -13.7336 -13.7206 -13.7206 -13.5844 -13.5844 -13.5804 -13.5804 1.7535 1.7535 1.7573 1.7573 1.7597 1.7597 1.7649 1.7649 1.7687 1.7687 1.7722 1.7722 1.7765 1.7765 1.7806 1.7806 1.7858 1.7858 1.7894 1.7894 1.7896 1.7896 1.7903 1.7903 2.1930 2.1930 2.1942 2.1942 2.2037 2.2037 2.2041 2.2041 2.2059 2.2059 2.2081 2.2081 2.2134 2.2134 2.2197 2.2197 2.2305 2.2305 2.2346 2.2346 2.2467 2.2467 2.2485 2.2485 2.2618 2.2618 2.2651 2.2651 2.2718 2.2718 2.2768 2.2768 2.2781 2.2781 2.2791 2.2791 7.8756 7.8756 8.8531 8.8531 9.4295 9.4295 9.4473 9.4473 9.8455 9.8455 9.8566 9.8566 12.2477 12.2477 12.2836 12.2836 12.6997 12.6997 12.7425 12.7425 12.7561 12.7561 13.6026 13.6026 13.6213 13.6213 13.6432 13.6432 13.9183 13.9183 14.0317 14.0317 14.1190 14.1190 14.1210 14.1210 14.1605 14.1605 14.1777 14.1777 14.3042 14.3042 14.3048 14.3048 14.4477 14.4477 14.4566 14.4566 14.5301 14.5301 14.5480 14.5480 14.8434 14.8434 14.8677 14.8677 15.0372 15.0372 15.1057 15.1057 15.8128 15.8128 16.0135 16.0135 16.2020 16.2020 16.2524 16.2524 16.2578 16.2578 16.2790 16.2790 16.3197 16.3197 16.8893 16.8893 17.6151 17.6151 17.6454 17.6454 17.7825 17.7825 17.8384 17.8384 17.8849 17.8849 17.9109 17.9109 17.9213 17.9213 18.2253 18.2253 18.2765 18.2765 18.3310 18.3310 18.3531 18.3531 18.3638 18.3638 18.4300 18.4300 18.5722 18.5722 18.6110 18.6110 19.1708 19.1708 19.2151 19.2151 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0083 0.0083 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 10300 PWs) bands (ev): -38.7741 -38.7741 -38.7416 -38.7416 -38.7409 -38.7409 -38.7230 -38.7230 -38.7164 -38.7164 -38.7160 -38.7160 -38.3650 -38.3650 -38.3644 -38.3644 -38.1106 -38.1106 -38.1101 -38.1101 -16.3202 -16.3202 -16.3181 -16.3181 -16.3051 -16.3051 -16.2625 -16.2625 -16.2586 -16.2586 -16.1717 -16.1717 -16.1632 -16.1632 -16.1608 -16.1608 -15.7611 -15.7611 -15.7341 -15.7341 -14.2973 -14.2973 -14.2814 -14.2814 -14.2571 -14.2571 -14.2441 -14.2441 -14.2268 -14.2268 -14.2232 -14.2232 -14.1857 -14.1857 -14.1837 -14.1837 -14.1758 -14.1758 -14.1300 -14.1300 -14.1000 -14.1000 -14.0794 -14.0794 -14.0191 -14.0191 -13.9945 -13.9945 -13.8672 -13.8672 -13.8462 -13.8462 -13.6464 -13.6464 -13.6457 -13.6457 -13.0732 -13.0732 -13.0721 -13.0721 1.7519 1.7519 1.7547 1.7547 1.7604 1.7604 1.7676 1.7676 1.7722 1.7722 1.7737 1.7737 1.7797 1.7797 1.7849 1.7849 1.7861 1.7861 1.7894 1.7894 1.7928 1.7928 1.7980 1.7980 2.1969 2.1969 2.1996 2.1996 2.2048 2.2048 2.2074 2.2074 2.2081 2.2081 2.2140 2.2140 2.2208 2.2208 2.2275 2.2275 2.2320 2.2320 2.2362 2.2362 2.2424 2.2424 2.2485 2.2485 2.2514 2.2514 2.2532 2.2532 2.2545 2.2545 2.2737 2.2737 2.2759 2.2759 2.2790 2.2790 7.1841 7.1841 8.6217 8.6217 8.8408 8.8408 9.7506 9.7506 10.0008 10.0008 10.5965 10.5965 11.7071 11.7071 12.2288 12.2288 12.3638 12.3638 12.5011 12.5011 12.9136 12.9136 13.0372 13.0372 13.2008 13.2008 13.2417 13.2417 13.7024 13.7024 13.8340 13.8340 13.9202 13.9202 13.9886 13.9886 14.2715 14.2715 14.3071 14.3071 14.3757 14.3757 14.4031 14.4031 14.5662 14.5662 14.7443 14.7443 14.8083 14.8083 14.8184 14.8184 15.0242 15.0242 15.0759 15.0759 15.1106 15.1106 15.2419 15.2419 15.3906 15.3906 15.6558 15.6558 15.9210 15.9210 16.0332 16.0332 16.1276 16.1276 16.1574 16.1574 16.4500 16.4500 17.0006 17.0006 17.0828 17.0828 17.1867 17.1867 17.4363 17.4363 17.8354 17.8354 17.9201 17.9201 18.0325 18.0325 18.1428 18.1428 18.1768 18.1768 18.2169 18.2169 18.6843 18.6843 18.7325 18.7325 19.1882 19.1882 19.2419 19.2419 19.4295 19.4295 19.4887 19.4887 19.5068 19.5068 19.5932 19.5932 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.6635 0.6635 0.1808 0.1808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2930 ( 10307 PWs) bands (ev): -38.7693 -38.7693 -38.7391 -38.7391 -38.7387 -38.7387 -38.7279 -38.7279 -38.7186 -38.7186 -38.7185 -38.7185 -38.3413 -38.3413 -38.3408 -38.3408 -38.1354 -38.1354 -38.1353 -38.1353 -16.3152 -16.3152 -16.3136 -16.3136 -16.2924 -16.2924 -16.2687 -16.2687 -16.2648 -16.2648 -16.1828 -16.1828 -16.0922 -16.0922 -16.0900 -16.0900 -15.7725 -15.7725 -15.7485 -15.7485 -14.2925 -14.2925 -14.2864 -14.2864 -14.2668 -14.2668 -14.2231 -14.2231 -14.2065 -14.2065 -14.1975 -14.1975 -14.1735 -14.1735 -14.1502 -14.1502 -14.1420 -14.1420 -14.1280 -14.1280 -14.0937 -14.0937 -14.0620 -14.0620 -14.0324 -14.0324 -14.0056 -14.0056 -13.8504 -13.8504 -13.8304 -13.8304 -13.6712 -13.6712 -13.6666 -13.6666 -13.2250 -13.2250 -13.2247 -13.2247 1.7535 1.7535 1.7570 1.7570 1.7607 1.7607 1.7642 1.7642 1.7697 1.7697 1.7746 1.7746 1.7781 1.7781 1.7830 1.7830 1.7854 1.7854 1.7896 1.7896 1.7919 1.7919 1.7949 1.7949 2.1945 2.1945 2.1976 2.1976 2.2006 2.2006 2.2050 2.2050 2.2101 2.2101 2.2125 2.2125 2.2228 2.2228 2.2258 2.2258 2.2307 2.2307 2.2370 2.2370 2.2438 2.2438 2.2443 2.2443 2.2518 2.2518 2.2582 2.2582 2.2625 2.2625 2.2754 2.2754 2.2771 2.2771 2.2800 2.2800 7.4204 7.4204 8.7839 8.7839 8.9620 8.9620 9.8066 9.8066 9.9418 9.9418 10.1267 10.1267 11.8948 11.8948 12.1491 12.1491 12.2314 12.2314 12.6058 12.6058 13.0811 13.0811 13.1993 13.1993 13.3993 13.3993 13.4803 13.4803 13.5851 13.5851 13.9637 13.9637 14.1089 14.1089 14.1476 14.1476 14.1599 14.1599 14.3391 14.3391 14.3724 14.3724 14.4529 14.4529 14.5532 14.5532 14.7348 14.7348 14.7453 14.7453 14.9191 14.9191 14.9334 14.9334 14.9979 14.9979 15.1624 15.1624 15.2237 15.2237 15.3657 15.3657 15.7267 15.7267 15.9921 15.9921 16.0668 16.0668 16.1332 16.1332 16.2029 16.2029 16.5501 16.5501 16.7442 16.7442 16.9913 16.9913 17.2139 17.2139 17.6238 17.6238 17.6885 17.6885 17.8003 17.8003 17.8834 17.8834 18.1004 18.1004 18.2215 18.2215 18.3640 18.3640 18.4497 18.4497 18.5528 18.5528 18.6488 18.6488 19.1840 19.1840 19.2505 19.2505 19.3112 19.3112 19.3948 19.3948 19.4299 19.4299 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5681 0.5681 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5860 ( 10302 PWs) bands (ev): -38.7565 -38.7565 -38.7407 -38.7407 -38.7327 -38.7327 -38.7323 -38.7323 -38.7248 -38.7248 -38.7248 -38.7248 -38.2787 -38.2787 -38.2784 -38.2784 -38.2000 -38.2000 -38.1999 -38.1999 -16.3028 -16.3028 -16.2996 -16.2996 -16.2849 -16.2849 -16.2807 -16.2807 -16.2582 -16.2582 -16.2161 -16.2161 -15.9420 -15.9420 -15.9334 -15.9334 -15.8236 -15.8236 -15.8068 -15.8068 -14.3007 -14.3007 -14.2974 -14.2974 -14.2432 -14.2432 -14.2121 -14.2121 -14.2040 -14.2040 -14.1809 -14.1809 -14.1414 -14.1414 -14.0973 -14.0973 -14.0887 -14.0887 -14.0820 -14.0820 -14.0663 -14.0663 -14.0542 -14.0542 -13.9337 -13.9337 -13.9201 -13.9201 -13.8003 -13.8003 -13.7855 -13.7855 -13.7314 -13.7314 -13.7218 -13.7218 -13.5834 -13.5834 -13.5802 -13.5802 1.7551 1.7551 1.7575 1.7575 1.7620 1.7620 1.7669 1.7669 1.7683 1.7683 1.7714 1.7714 1.7735 1.7735 1.7799 1.7799 1.7851 1.7851 1.7880 1.7880 1.7896 1.7896 1.7911 1.7911 2.1933 2.1933 2.1954 2.1954 2.2021 2.2021 2.2042 2.2042 2.2056 2.2056 2.2073 2.2073 2.2171 2.2171 2.2212 2.2212 2.2323 2.2323 2.2350 2.2350 2.2437 2.2437 2.2459 2.2459 2.2638 2.2638 2.2657 2.2657 2.2715 2.2715 2.2758 2.2758 2.2774 2.2774 2.2790 2.2790 8.0771 8.0771 8.9801 8.9801 9.2197 9.2197 9.3751 9.3751 9.7178 9.7178 9.7592 9.7592 12.0589 12.0589 12.1586 12.1586 12.3882 12.3882 12.5818 12.5818 13.3501 13.3501 13.4211 13.4211 13.4480 13.4480 13.7387 13.7387 13.9566 13.9566 14.0367 14.0367 14.0785 14.0785 14.1760 14.1760 14.1992 14.1992 14.3486 14.3486 14.3901 14.3901 14.5530 14.5530 14.5826 14.5826 14.6751 14.6751 14.7033 14.7033 14.8371 14.8371 14.9754 14.9754 14.9919 14.9919 15.1743 15.1743 15.2355 15.2355 15.8705 15.8705 15.9477 15.9477 15.9924 15.9924 16.2284 16.2284 16.2649 16.2649 16.4530 16.4530 16.5082 16.5082 16.6555 16.6555 17.0976 17.0976 17.2094 17.2094 17.4955 17.4955 17.5464 17.5464 17.6354 17.6354 17.7281 17.7281 17.8296 17.8296 17.8937 17.8937 17.9640 17.9640 18.1539 18.1539 18.3151 18.3151 18.4401 18.4401 18.6344 18.6344 18.7790 18.7790 18.9355 18.9355 18.9918 18.9918 19.2964 19.2964 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10264 PWs) bands (ev): -38.7731 -38.7731 -38.7421 -38.7421 -38.7406 -38.7406 -38.7229 -38.7229 -38.7167 -38.7167 -38.7161 -38.7161 -38.3649 -38.3649 -38.3643 -38.3643 -38.1102 -38.1102 -38.1100 -38.1100 -16.3224 -16.3224 -16.3181 -16.3181 -16.3070 -16.3070 -16.2641 -16.2641 -16.2564 -16.2564 -16.1687 -16.1687 -16.1632 -16.1632 -16.1589 -16.1589 -15.7541 -15.7541 -15.7422 -15.7422 -14.3061 -14.3061 -14.2736 -14.2736 -14.2560 -14.2560 -14.2520 -14.2520 -14.2298 -14.2298 -14.2219 -14.2219 -14.2004 -14.2004 -14.1859 -14.1859 -14.1777 -14.1777 -14.1198 -14.1198 -14.0713 -14.0713 -14.0612 -14.0612 -14.0223 -14.0223 -14.0050 -14.0050 -13.8681 -13.8681 -13.8588 -13.8588 -13.6471 -13.6471 -13.6466 -13.6466 -13.0729 -13.0729 -13.0727 -13.0727 1.7554 1.7554 1.7595 1.7595 1.7629 1.7629 1.7660 1.7660 1.7725 1.7725 1.7745 1.7745 1.7772 1.7772 1.7798 1.7798 1.7836 1.7836 1.7908 1.7908 1.7916 1.7916 1.7989 1.7989 2.1982 2.1982 2.2029 2.2029 2.2056 2.2056 2.2067 2.2067 2.2131 2.2131 2.2161 2.2161 2.2230 2.2230 2.2237 2.2237 2.2328 2.2328 2.2385 2.2385 2.2419 2.2419 2.2458 2.2458 2.2481 2.2481 2.2484 2.2484 2.2517 2.2517 2.2755 2.2755 2.2755 2.2755 2.2789 2.2789 7.6595 7.6595 8.0422 8.0422 8.7493 8.7493 9.5739 9.5739 9.9853 9.9853 10.7329 10.7329 11.6947 11.6947 12.5031 12.5031 12.5780 12.5780 12.6090 12.6090 12.8144 12.8144 12.8455 12.8455 13.0611 13.0611 13.3866 13.3866 13.7584 13.7584 13.8194 13.8194 13.9588 13.9588 14.1366 14.1366 14.2213 14.2213 14.2395 14.2395 14.3901 14.3901 14.5732 14.5732 14.6210 14.6210 14.6774 14.6774 14.7757 14.7757 14.8209 14.8209 14.8741 14.8741 15.1263 15.1263 15.1295 15.1295 15.2930 15.2930 15.5764 15.5764 15.7333 15.7333 15.8843 15.8843 15.9336 15.9336 16.2067 16.2067 16.2536 16.2536 16.3871 16.3871 16.6102 16.6102 17.1064 17.1064 17.1945 17.1945 17.6205 17.6205 17.7349 17.7349 17.7872 17.7872 17.8940 17.8940 17.8990 17.8990 18.2339 18.2339 18.3043 18.3043 18.5823 18.5823 18.8739 18.8739 19.1289 19.1289 19.3085 19.3085 19.3773 19.3773 19.4716 19.4716 19.6268 19.6268 19.6397 19.6406 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0059 0.0059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2930 ( 10328 PWs) bands (ev): -38.7685 -38.7685 -38.7396 -38.7396 -38.7387 -38.7387 -38.7279 -38.7279 -38.7191 -38.7191 -38.7187 -38.7187 -38.3413 -38.3413 -38.3410 -38.3410 -38.1355 -38.1355 -38.1352 -38.1352 -16.3167 -16.3167 -16.3142 -16.3142 -16.2929 -16.2929 -16.2700 -16.2700 -16.2637 -16.2637 -16.1781 -16.1781 -16.0917 -16.0917 -16.0909 -16.0909 -15.7663 -15.7663 -15.7557 -15.7557 -14.2994 -14.2994 -14.2839 -14.2839 -14.2650 -14.2650 -14.2213 -14.2213 -14.2095 -14.2095 -14.1949 -14.1949 -14.1864 -14.1864 -14.1541 -14.1541 -14.1459 -14.1459 -14.1180 -14.1180 -14.0824 -14.0824 -14.0473 -14.0473 -14.0332 -14.0332 -14.0102 -14.0101 -13.8498 -13.8498 -13.8397 -13.8397 -13.6711 -13.6711 -13.6673 -13.6673 -13.2251 -13.2251 -13.2246 -13.2246 1.7571 1.7571 1.7596 1.7596 1.7619 1.7619 1.7666 1.7666 1.7692 1.7692 1.7727 1.7727 1.7746 1.7746 1.7808 1.7808 1.7846 1.7846 1.7865 1.7865 1.7928 1.7928 1.7960 1.7960 2.1967 2.1967 2.1990 2.1990 2.2028 2.2028 2.2059 2.2059 2.2094 2.2094 2.2117 2.2117 2.2206 2.2206 2.2302 2.2302 2.2309 2.2309 2.2388 2.2388 2.2402 2.2402 2.2421 2.2421 2.2519 2.2519 2.2560 2.2560 2.2605 2.2605 2.2748 2.2748 2.2783 2.2783 2.2791 2.2791 7.8796 7.8796 8.2391 8.2391 8.8677 8.8677 9.6475 9.6475 9.9198 9.9198 10.3037 10.3037 11.7349 11.7349 12.1734 12.1734 12.5086 12.5086 12.6737 12.6737 12.8731 12.8731 12.9544 12.9544 13.4212 13.4212 13.5636 13.5636 13.6737 13.6737 14.0443 14.0443 14.1275 14.1275 14.1459 14.1459 14.3365 14.3365 14.3395 14.3395 14.3754 14.3754 14.4074 14.4074 14.7434 14.7434 14.7760 14.7760 14.9442 14.9442 14.9483 14.9483 15.0346 15.0346 15.1673 15.1673 15.2347 15.2347 15.3940 15.3940 15.4460 15.4460 15.8308 15.8308 15.8373 15.8373 15.9548 15.9548 16.0594 16.0594 16.2612 16.2612 16.4093 16.4093 16.4367 16.4367 16.9913 16.9913 17.2484 17.2484 17.3110 17.3110 17.6708 17.6708 17.7236 17.7236 17.8137 17.8137 17.8958 17.8958 18.2071 18.2071 18.2165 18.2165 18.3429 18.3429 18.5426 18.5426 18.6274 18.6274 19.2263 19.2263 19.2815 19.2815 19.3954 19.3954 19.4447 19.4447 19.4659 19.4659 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5860 ( 10324 PWs) bands (ev): -38.7561 -38.7561 -38.7406 -38.7406 -38.7330 -38.7330 -38.7326 -38.7326 -38.7251 -38.7251 -38.7249 -38.7249 -38.2787 -38.2787 -38.2787 -38.2787 -38.2000 -38.2000 -38.1999 -38.1999 -16.3028 -16.3028 -16.3010 -16.3010 -16.2852 -16.2852 -16.2814 -16.2814 -16.2569 -16.2569 -16.2131 -16.2131 -15.9399 -15.9399 -15.9362 -15.9362 -15.8194 -15.8194 -15.8119 -15.8119 -14.3040 -14.3040 -14.2986 -14.2986 -14.2423 -14.2423 -14.2107 -14.2107 -14.1967 -14.1967 -14.1670 -14.1670 -14.1484 -14.1484 -14.1059 -14.1059 -14.0933 -14.0933 -14.0871 -14.0871 -14.0639 -14.0639 -14.0594 -14.0594 -13.9292 -13.9292 -13.9174 -13.9174 -13.7981 -13.7980 -13.7888 -13.7888 -13.7295 -13.7295 -13.7227 -13.7227 -13.5823 -13.5823 -13.5801 -13.5801 1.7580 1.7580 1.7607 1.7607 1.7622 1.7622 1.7642 1.7642 1.7669 1.7669 1.7688 1.7688 1.7759 1.7759 1.7805 1.7805 1.7852 1.7852 1.7859 1.7859 1.7894 1.7894 1.7899 1.7899 2.1942 2.1942 2.1963 2.1963 2.2005 2.2005 2.2024 2.2024 2.2045 2.2045 2.2081 2.2081 2.2216 2.2216 2.2273 2.2273 2.2325 2.2325 2.2331 2.2331 2.2385 2.2385 2.2444 2.2444 2.2656 2.2656 2.2681 2.2681 2.2704 2.2704 2.2724 2.2724 2.2782 2.2782 2.2784 2.2784 8.4963 8.4963 8.7597 8.7597 9.1397 9.1397 9.3883 9.3883 9.5530 9.5530 9.6097 9.6097 11.8911 11.8911 12.0599 12.0599 12.4373 12.4373 12.5581 12.5581 13.0011 13.0011 13.1887 13.1887 13.8364 13.8364 13.8503 13.8503 13.8853 13.8853 14.0200 14.0200 14.0866 14.0866 14.2169 14.2169 14.2957 14.2957 14.4507 14.4507 14.5168 14.5168 14.7646 14.7646 14.7735 14.7735 14.7943 14.7943 14.9887 14.9887 15.0526 15.0526 15.0772 15.0772 15.3658 15.3658 15.4700 15.4700 15.5594 15.5594 15.6673 15.6673 15.6984 15.6984 16.0999 16.0999 16.2091 16.2091 16.2369 16.2369 16.4505 16.4505 16.4751 16.4751 16.5430 16.5430 16.6451 16.6451 17.0584 17.0584 17.1370 17.1370 17.3103 17.3103 17.3565 17.3565 17.5167 17.5167 17.7569 17.7569 17.7616 17.7616 17.7845 17.7845 17.9820 17.9820 18.0745 18.0745 18.3620 18.3620 18.6422 18.6422 18.7954 18.7954 19.1079 19.1079 19.1458 19.1458 19.3489 19.3489 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9383 0.9383 0.0049 0.0049 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 10290 PWs) bands (ev): -38.7733 -38.7733 -38.7418 -38.7418 -38.7412 -38.7412 -38.7230 -38.7230 -38.7165 -38.7165 -38.7163 -38.7163 -38.3648 -38.3648 -38.3646 -38.3646 -38.1103 -38.1103 -38.1101 -38.1101 -16.3213 -16.3213 -16.3193 -16.3193 -16.3069 -16.3069 -16.2623 -16.2623 -16.2583 -16.2583 -16.1686 -16.1686 -16.1630 -16.1630 -16.1591 -16.1591 -15.7542 -15.7542 -15.7422 -15.7422 -14.3063 -14.3063 -14.2697 -14.2697 -14.2572 -14.2572 -14.2529 -14.2529 -14.2387 -14.2387 -14.2175 -14.2175 -14.1969 -14.1969 -14.1880 -14.1880 -14.1753 -14.1753 -14.1207 -14.1207 -14.0708 -14.0708 -14.0616 -14.0616 -14.0222 -14.0222 -14.0057 -14.0057 -13.8683 -13.8683 -13.8584 -13.8584 -13.6471 -13.6471 -13.6466 -13.6466 -13.0730 -13.0730 -13.0726 -13.0726 1.7528 1.7528 1.7619 1.7619 1.7624 1.7624 1.7677 1.7677 1.7712 1.7712 1.7739 1.7739 1.7772 1.7772 1.7808 1.7808 1.7862 1.7862 1.7891 1.7891 1.7906 1.7906 1.7984 1.7984 2.1959 2.1959 2.2027 2.2027 2.2062 2.2062 2.2099 2.2099 2.2126 2.2126 2.2156 2.2156 2.2220 2.2220 2.2259 2.2259 2.2304 2.2304 2.2388 2.2388 2.2426 2.2426 2.2448 2.2448 2.2474 2.2474 2.2502 2.2502 2.2511 2.2511 2.2737 2.2737 2.2778 2.2778 2.2781 2.2781 7.5940 7.5940 8.2215 8.2215 8.6438 8.6438 9.4290 9.4290 10.2160 10.2160 10.5757 10.5757 11.9543 11.9543 12.1299 12.1299 12.5514 12.5514 12.8831 12.8831 12.9011 12.9011 12.9087 12.9087 13.2102 13.2102 13.2923 13.2923 13.4778 13.4778 13.7009 13.7009 13.7688 13.7688 14.0866 14.0866 14.2875 14.2875 14.3977 14.3977 14.4147 14.4147 14.6441 14.6441 14.6707 14.6707 14.7349 14.7349 14.7411 14.7411 14.7872 14.7872 14.9296 14.9296 14.9393 14.9393 15.1792 15.1792 15.3122 15.3122 15.6750 15.6750 15.7246 15.7246 15.8200 15.8200 15.9580 15.9580 16.2660 16.2660 16.3179 16.3179 16.3897 16.3897 16.6501 16.6501 16.9074 16.9074 16.9717 16.9717 17.5477 17.5477 17.7917 17.7917 17.9293 17.9293 18.0214 18.0214 18.2400 18.2400 18.2932 18.2932 18.3375 18.3375 18.6243 18.6243 18.7731 18.7731 19.1200 19.1200 19.1455 19.1455 19.3325 19.3325 19.3727 19.3727 19.6055 19.6055 19.6570 19.6570 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2930 ( 10310 PWs) bands (ev): -38.7686 -38.7686 -38.7393 -38.7393 -38.7388 -38.7388 -38.7279 -38.7279 -38.7190 -38.7190 -38.7187 -38.7187 -38.3412 -38.3412 -38.3409 -38.3409 -38.1354 -38.1354 -38.1353 -38.1353 -16.3162 -16.3162 -16.3148 -16.3148 -16.2929 -16.2929 -16.2684 -16.2684 -16.2653 -16.2653 -16.1780 -16.1780 -16.0918 -16.0918 -16.0908 -16.0908 -15.7664 -15.7664 -15.7557 -15.7557 -14.2994 -14.2994 -14.2834 -14.2834 -14.2651 -14.2651 -14.2229 -14.2229 -14.2116 -14.2116 -14.1935 -14.1935 -14.1835 -14.1835 -14.1549 -14.1549 -14.1452 -14.1452 -14.1187 -14.1187 -14.0823 -14.0823 -14.0462 -14.0462 -14.0345 -14.0345 -14.0102 -14.0102 -13.8503 -13.8503 -13.8392 -13.8392 -13.6712 -13.6712 -13.6673 -13.6673 -13.2251 -13.2251 -13.2246 -13.2246 1.7552 1.7552 1.7598 1.7598 1.7639 1.7639 1.7663 1.7663 1.7683 1.7683 1.7727 1.7727 1.7773 1.7773 1.7813 1.7813 1.7835 1.7835 1.7875 1.7875 1.7898 1.7898 1.7970 1.7970 2.1963 2.1963 2.1989 2.1989 2.2011 2.2011 2.2069 2.2069 2.2099 2.2099 2.2130 2.2130 2.2240 2.2240 2.2261 2.2261 2.2311 2.2311 2.2379 2.2379 2.2405 2.2405 2.2430 2.2430 2.2521 2.2521 2.2557 2.2557 2.2609 2.2609 2.2752 2.2752 2.2770 2.2770 2.2799 2.2799 7.8153 7.8153 8.4121 8.4121 8.7776 8.7776 9.4981 9.4981 10.1166 10.1166 10.2155 10.2155 11.8348 11.8348 12.2392 12.2392 12.4488 12.4488 12.4607 12.4607 12.9795 12.9795 13.2136 13.2136 13.2256 13.2256 13.5634 13.5634 13.6041 13.6041 13.9718 13.9718 14.1030 14.1030 14.1869 14.1869 14.2163 14.2163 14.3382 14.3382 14.4488 14.4488 14.6232 14.6232 14.6493 14.6493 14.8659 14.8659 14.8696 14.8696 14.9830 14.9830 15.0009 15.0009 15.1261 15.1261 15.3362 15.3362 15.3798 15.3798 15.4766 15.4766 15.6172 15.6172 15.8250 15.8250 15.8858 15.8858 16.1380 16.1380 16.2384 16.2384 16.3490 16.3490 16.7346 16.7346 16.9557 16.9557 17.1500 17.1500 17.4811 17.4811 17.5128 17.5128 17.7531 17.7531 17.7806 17.7806 18.1584 18.1584 18.2135 18.2135 18.2698 18.2698 18.3882 18.3882 18.4254 18.4254 18.6025 18.6025 19.1179 19.1179 19.3368 19.3368 19.3573 19.3573 19.3717 19.3717 19.4507 19.4507 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4790 0.4790 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.5860 ( 10341 PWs) bands (ev): -38.7562 -38.7562 -38.7406 -38.7406 -38.7330 -38.7330 -38.7327 -38.7327 -38.7251 -38.7251 -38.7251 -38.7251 -38.2787 -38.2787 -38.2785 -38.2785 -38.2002 -38.2002 -38.2001 -38.2001 -16.3028 -16.3028 -16.3011 -16.3011 -16.2845 -16.2845 -16.2822 -16.2822 -16.2569 -16.2569 -16.2130 -16.2130 -15.9400 -15.9400 -15.9362 -15.9362 -15.8194 -15.8194 -15.8119 -15.8119 -14.3037 -14.3037 -14.2990 -14.2990 -14.2420 -14.2420 -14.2110 -14.2110 -14.1969 -14.1969 -14.1670 -14.1670 -14.1477 -14.1477 -14.1028 -14.1028 -14.0962 -14.0962 -14.0879 -14.0879 -14.0631 -14.0631 -14.0599 -14.0599 -13.9286 -13.9286 -13.9180 -13.9180 -13.7984 -13.7984 -13.7885 -13.7885 -13.7297 -13.7297 -13.7226 -13.7226 -13.5821 -13.5821 -13.5803 -13.5803 1.7576 1.7576 1.7597 1.7597 1.7629 1.7629 1.7650 1.7650 1.7671 1.7671 1.7694 1.7694 1.7759 1.7759 1.7812 1.7812 1.7831 1.7831 1.7859 1.7859 1.7873 1.7873 1.7924 1.7924 2.1944 2.1944 2.1969 2.1969 2.1998 2.1998 2.2015 2.2015 2.2046 2.2046 2.2084 2.2084 2.2223 2.2223 2.2260 2.2260 2.2317 2.2317 2.2359 2.2359 2.2378 2.2378 2.2438 2.2438 2.2660 2.2660 2.2670 2.2670 2.2707 2.2707 2.2737 2.2737 2.2765 2.2765 2.2790 2.2790 8.4289 8.4289 8.9348 8.9348 9.0898 9.0898 9.3326 9.3326 9.5196 9.5196 9.6277 9.6277 11.8723 11.8723 12.2315 12.2315 12.4037 12.4037 12.5523 12.5523 12.7616 12.7616 13.2187 13.2187 13.7211 13.7211 13.9138 13.9138 13.9531 13.9531 14.1645 14.1645 14.1984 14.1984 14.2902 14.2902 14.3174 14.3174 14.4010 14.4010 14.4342 14.4342 14.6640 14.6640 14.8298 14.8298 14.8360 14.8360 15.0182 15.0182 15.1128 15.1128 15.1685 15.1685 15.1836 15.1836 15.2386 15.2386 15.5004 15.5004 15.6799 15.6799 15.8053 15.8053 15.9509 15.9509 16.0187 16.0187 16.2986 16.2986 16.3416 16.3416 16.5059 16.5059 16.7572 16.7572 16.9454 16.9454 17.0588 17.0588 17.3491 17.3491 17.3823 17.3823 17.4591 17.4591 17.5338 17.5338 17.5889 17.5889 17.6792 17.6792 17.7900 17.7900 17.9010 17.9010 18.1056 18.1056 18.1286 18.1286 18.7440 18.7440 18.7528 18.7528 18.8939 18.8939 19.0166 19.0166 19.3527 19.3527 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16.1369 ev ! total energy = -2206.90372958 Ry Harris-Foulkes estimate = -2206.90372958 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -686.57417003 Ry hartree contribution = 510.20588636 Ry xc contribution = -447.22285563 Ry ewald contribution = -1583.31183611 Ry smearing contrib. (-TS) = -0.00075417 Ry convergence has been achieved in 10 iterations Writing output data file Nb5Ga3.save init_run : 7.54s CPU 7.69s WALL ( 1 calls) electrons : 209.14s CPU 211.17s WALL ( 1 calls) Called by init_run: wfcinit : 7.10s CPU 7.22s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 186.39s CPU 187.61s WALL ( 11 calls) sum_band : 20.76s CPU 21.02s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.06s WALL ( 11 calls) newd : 2.00s CPU 2.03s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.16s WALL ( 276 calls) cegterg : 182.84s CPU 184.01s WALL ( 132 calls) Called by sum_band: sum_band:bec : 3.00s CPU 3.02s WALL ( 132 calls) addusdens : 0.60s CPU 0.60s WALL ( 11 calls) Called by *egterg: h_psi : 91.79s CPU 92.99s WALL ( 645 calls) s_psi : 19.70s CPU 19.62s WALL ( 645 calls) g_psi : 0.12s CPU 0.10s WALL ( 501 calls) cdiaghg : 58.66s CPU 58.78s WALL ( 621 calls) cegterg:over : 7.52s CPU 7.52s WALL ( 501 calls) cegterg:upda : 4.66s CPU 4.69s WALL ( 501 calls) cegterg:last : 2.04s CPU 2.05s WALL ( 132 calls) cdiaghg:chol : 3.27s CPU 3.33s WALL ( 621 calls) cdiaghg:inve : 2.80s CPU 2.76s WALL ( 621 calls) cdiaghg:para : 5.29s CPU 5.26s WALL ( 1242 calls) Called by h_psi: h_psi:vloc : 69.38s CPU 70.51s WALL ( 645 calls) h_psi:vnl : 22.30s CPU 22.34s WALL ( 645 calls) add_vuspsi : 12.14s CPU 12.19s WALL ( 645 calls) General routines calbec : 13.89s CPU 13.89s WALL ( 777 calls) fft : 0.18s CPU 0.17s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 79.14s CPU 80.47s WALL ( 417660 calls) interpolate : 0.08s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 46.79s CPU 47.91s WALL ( 418083 calls) PWSCF : 3m45.00s CPU 3m48.91s WALL This run was terminated on: 21:42: 4 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=