Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:58:49 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 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 56 40 11 2006 1220 175 Max 57 41 12 2010 1245 179 Sum 4033 2905 805 144581 88689 12757 bravais-lattice index = 14 lattice parameter (alat) = 14.8230 a.u. unit-cell volume = 1974.8442 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 14.823011 celldm(2)= 1.000000 celldm(3)= 0.700153 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 0.700153 ) 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 1.428259 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Hf 12.00 178.49000 Hf( 1.00) Si 4.00 28.08550 Si( 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 ) ( 0.3500765 ) 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 ) ( 0.3500765 ) 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 ) ( 0.3500765 ) 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 ) ( 0.3500765 ) 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 ) ( 0.3500765 ) 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 ) ( 0.3500765 ) 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 ) ( 0.3500765 ) 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 ) ( 0.3500765 ) 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 ) ( 0.3500765 ) 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 ) ( 0.3500765 ) 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 ) ( 0.3500765 ) 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 ) ( 0.3500765 ) 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 0.2856519), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5713037), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2856519), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5713037), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2856519), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5713037), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2856519), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5713037), 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: 144581 G-vectors FFT dimensions: ( 80, 80, 54) Smooth grid: 88689 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 320, 172) NL pseudopotentials 1.33 Mb ( 160, 544) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2010) G-vector shells 0.01 Mb ( 1016) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.36 Mb ( 320, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.86 Mb ( 544, 2, 172) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 143.97857, renormalised to 144.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 58.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.61E-04, avg # of iterations = 1.3 total cpu time spent up to now is 27.8 secs total energy = -1320.33951073 Ry Harris-Foulkes estimate = -1321.31176089 Ry estimated scf accuracy < 1.25575418 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 5.1 total cpu time spent up to now is 46.0 secs total energy = -1318.78787206 Ry Harris-Foulkes estimate = -1323.31475182 Ry estimated scf accuracy < 19.31516321 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 5.8 total cpu time spent up to now is 63.6 secs total energy = -1321.00881717 Ry Harris-Foulkes estimate = -1321.08442885 Ry estimated scf accuracy < 0.33365672 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 2.4 total cpu time spent up to now is 73.7 secs total energy = -1321.03227428 Ry Harris-Foulkes estimate = -1321.04072839 Ry estimated scf accuracy < 0.02913566 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 4.8 total cpu time spent up to now is 87.9 secs total energy = -1321.03741803 Ry Harris-Foulkes estimate = -1321.03770409 Ry estimated scf accuracy < 0.00066623 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-07, avg # of iterations = 6.4 total cpu time spent up to now is 105.0 secs total energy = -1321.03761731 Ry Harris-Foulkes estimate = -1321.03769147 Ry estimated scf accuracy < 0.00023690 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 3.0 total cpu time spent up to now is 116.0 secs total energy = -1321.03764981 Ry Harris-Foulkes estimate = -1321.03765572 Ry estimated scf accuracy < 0.00001212 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-09, avg # of iterations = 3.4 total cpu time spent up to now is 128.6 secs total energy = -1321.03765325 Ry Harris-Foulkes estimate = -1321.03765329 Ry estimated scf accuracy < 0.00000036 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-10, avg # of iterations = 3.2 total cpu time spent up to now is 140.1 secs total energy = -1321.03765332 Ry Harris-Foulkes estimate = -1321.03765333 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-11, avg # of iterations = 3.2 total cpu time spent up to now is 151.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11063 PWs) bands (ev): -47.6755 -47.6755 -47.6644 -47.6644 -47.6644 -47.6644 -47.6574 -47.6574 -47.6556 -47.6556 -47.6556 -47.6556 -46.8761 -46.8761 -46.8760 -46.8760 -46.7547 -46.7547 -46.7546 -46.7546 -22.0106 -22.0106 -22.0101 -22.0101 -22.0036 -22.0036 -21.9788 -21.9788 -21.9759 -21.9759 -21.9347 -21.9347 -21.3674 -21.3674 -21.3659 -21.3659 -21.1130 -21.1130 -21.1038 -21.1038 -14.4014 -14.4014 -14.3755 -14.3755 -14.3726 -14.3726 -14.3569 -14.3569 -14.3097 -14.3097 -14.3035 -14.3035 -14.3035 -14.3035 -14.2690 -14.2690 -14.2252 -14.2252 -14.2202 -14.2202 -14.1723 -14.1723 -14.1384 -14.1384 -14.1005 -14.1005 -14.0744 -14.0744 -13.6916 -13.6916 -13.6516 -13.6516 -13.4554 -13.4554 -13.4483 -13.4483 -13.0101 -13.0101 -13.0092 -13.0092 3.6399 3.6399 5.7323 5.7323 5.7765 5.7765 6.5937 6.5937 6.6013 6.6013 6.9548 6.9548 8.3210 8.3210 9.2760 9.2760 9.5926 9.5926 9.6783 9.6783 9.8981 9.8981 10.2603 10.2603 10.3892 10.3892 10.6737 10.6737 10.8191 10.8191 11.4129 11.4129 11.4167 11.4167 12.0260 12.0260 12.2828 12.2828 12.3082 12.3082 12.3399 12.3399 12.3858 12.3858 12.4159 12.4159 12.4759 12.4759 12.5555 12.5555 12.5652 12.5652 12.7485 12.7485 12.8494 12.8494 13.0700 13.0700 13.3695 13.3695 13.4014 13.4014 13.6931 13.6931 14.2569 14.2569 14.3952 14.3952 14.4230 14.4230 14.8040 14.8040 14.8306 14.8306 15.0180 15.0180 15.3825 15.3825 15.4533 15.4533 16.0821 16.0821 16.9157 16.9157 17.0638 17.0638 17.0958 17.0958 17.1759 17.1759 17.6221 17.6223 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2857 ( 11123 PWs) bands (ev): -47.6738 -47.6738 -47.6636 -47.6636 -47.6636 -47.6636 -47.6592 -47.6592 -47.6565 -47.6565 -47.6565 -47.6565 -46.8646 -46.8646 -46.8645 -46.8645 -46.7664 -46.7664 -46.7663 -46.7663 -22.0079 -22.0079 -22.0071 -22.0071 -21.9973 -21.9973 -21.9820 -21.9820 -21.9792 -21.9792 -21.9417 -21.9417 -21.3399 -21.3399 -21.3376 -21.3376 -21.1341 -21.1341 -21.1257 -21.1257 -14.3956 -14.3956 -14.3917 -14.3917 -14.3852 -14.3852 -14.3551 -14.3551 -14.3005 -14.3005 -14.2998 -14.2998 -14.2891 -14.2891 -14.2559 -14.2559 -14.2177 -14.2177 -14.2034 -14.2034 -14.1791 -14.1791 -14.1486 -14.1486 -14.0186 -14.0186 -14.0010 -14.0010 -13.6711 -13.6711 -13.6351 -13.6351 -13.4802 -13.4802 -13.4694 -13.4694 -13.1342 -13.1342 -13.1319 -13.1319 3.8711 3.8711 5.8495 5.8495 5.8947 5.8947 6.4143 6.4143 6.6182 6.6182 6.6240 6.6240 8.6218 8.6218 9.2220 9.2220 9.3813 9.3813 9.7912 9.7912 10.1390 10.1390 10.1405 10.1405 10.2977 10.2977 11.1696 11.1696 11.2392 11.2392 11.4706 11.4706 11.4717 11.4717 11.5123 11.5123 11.9524 11.9524 12.1287 12.1287 12.1818 12.1818 12.1846 12.1846 12.2313 12.2313 12.3468 12.3468 12.5833 12.5833 12.7495 12.7495 12.8294 12.8294 12.8697 12.8697 13.3136 13.3136 13.3918 13.3918 13.7654 13.7654 14.0134 14.0134 14.1000 14.1000 14.5083 14.5083 14.5611 14.5611 14.6252 14.6252 14.7948 14.7948 15.0151 15.0151 15.5742 15.5742 15.6274 15.6274 16.6145 16.6145 16.6764 16.6764 16.8390 16.8390 16.9763 16.9764 17.1219 17.1220 17.2826 17.3225 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 0.9999 0.9999 0.9716 0.9716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5713 ( 11081 PWs) bands (ev): -47.6692 -47.6692 -47.6637 -47.6637 -47.6614 -47.6614 -47.6614 -47.6614 -47.6587 -47.6587 -47.6587 -47.6587 -46.8344 -46.8344 -46.8344 -46.8344 -46.7970 -46.7970 -46.7969 -46.7969 -22.0001 -22.0001 -21.9985 -21.9985 -21.9902 -21.9902 -21.9878 -21.9878 -21.9802 -21.9802 -21.9586 -21.9586 -21.2708 -21.2708 -21.2665 -21.2665 -21.1923 -21.1923 -21.1855 -21.1855 -14.4145 -14.4145 -14.4124 -14.4124 -14.3471 -14.3471 -14.3443 -14.3443 -14.3205 -14.3205 -14.3072 -14.3072 -14.2681 -14.2681 -14.2264 -14.2264 -14.2019 -14.2019 -14.1990 -14.1990 -14.1911 -14.1911 -14.1632 -14.1632 -13.7763 -13.7763 -13.7658 -13.7658 -13.6156 -13.6156 -13.5882 -13.5882 -13.5418 -13.5418 -13.5237 -13.5237 -13.4380 -13.4380 -13.4323 -13.4323 4.5132 4.5132 5.4319 5.4319 6.1630 6.1630 6.2018 6.2018 6.5079 6.5079 6.5221 6.5221 9.1166 9.1166 9.3151 9.3151 9.3633 9.3633 9.6651 9.6651 9.8159 9.8159 10.4099 10.4099 10.7338 10.7338 10.7618 10.7618 11.5002 11.5002 11.5503 11.5503 11.5510 11.5510 11.5816 11.5816 11.5928 11.5928 11.6338 11.6338 12.1571 12.1571 12.1741 12.1741 12.2396 12.2396 12.2622 12.2622 12.6356 12.6356 12.8480 12.8480 12.8867 12.8867 13.0129 13.0129 13.0956 13.0956 13.2353 13.2353 14.3388 14.3388 14.5230 14.5230 14.5790 14.5790 14.6572 14.6572 14.6800 14.6800 14.7711 14.7711 14.7875 14.7875 15.0083 15.0083 16.0087 16.0087 16.0202 16.0202 16.5979 16.5979 16.5986 16.5986 16.7526 16.7526 16.7577 16.7577 16.9924 16.9924 17.1343 17.1345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11084 PWs) bands (ev): -47.6753 -47.6753 -47.6645 -47.6645 -47.6644 -47.6644 -47.6575 -47.6575 -47.6556 -47.6556 -47.6556 -47.6556 -46.8761 -46.8761 -46.8760 -46.8760 -46.7547 -46.7547 -46.7546 -46.7546 -22.0112 -22.0112 -22.0106 -22.0106 -22.0039 -22.0039 -21.9785 -21.9785 -21.9759 -21.9759 -21.9336 -21.9336 -21.3672 -21.3672 -21.3662 -21.3662 -21.1120 -21.1120 -21.1051 -21.1051 -14.4072 -14.4072 -14.3764 -14.3764 -14.3741 -14.3741 -14.3548 -14.3548 -14.3257 -14.3257 -14.3042 -14.3042 -14.3026 -14.3026 -14.2598 -14.2598 -14.2264 -14.2264 -14.2093 -14.2093 -14.1601 -14.1601 -14.1416 -14.1416 -14.0938 -14.0938 -14.0804 -14.0804 -13.6882 -13.6882 -13.6615 -13.6615 -13.4549 -13.4549 -13.4497 -13.4497 -13.0105 -13.0105 -13.0096 -13.0096 3.8732 3.8732 5.3678 5.3678 5.6425 5.6425 6.4260 6.4260 6.6336 6.6336 7.0685 7.0685 8.5608 8.5608 9.3399 9.3399 9.3684 9.3684 9.7371 9.7371 10.2821 10.2821 10.3751 10.3751 10.5864 10.5864 10.7142 10.7142 10.8058 10.8058 11.2323 11.2323 11.3099 11.3099 11.5977 11.5977 12.0120 12.0120 12.1065 12.1065 12.3716 12.3716 12.4252 12.4252 12.5146 12.5146 12.6051 12.6051 12.7146 12.7146 12.8262 12.8262 12.8865 12.8865 12.9841 12.9841 12.9941 12.9941 13.2197 13.2197 13.4670 13.4670 13.5909 13.5909 14.2332 14.2332 14.4725 14.4725 14.5941 14.5941 14.7121 14.7121 15.0358 15.0358 15.1323 15.1323 15.3803 15.3803 15.4189 15.4189 16.0766 16.0766 16.7050 16.7050 16.8665 16.8665 16.9834 16.9834 17.1346 17.1346 17.2503 17.2503 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 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2857 ( 11098 PWs) bands (ev): -47.6736 -47.6736 -47.6637 -47.6637 -47.6636 -47.6636 -47.6592 -47.6592 -47.6565 -47.6565 -47.6565 -47.6565 -46.8646 -46.8646 -46.8645 -46.8645 -46.7664 -46.7664 -46.7663 -46.7663 -22.0083 -22.0083 -22.0076 -22.0076 -21.9973 -21.9973 -21.9818 -21.9818 -21.9794 -21.9794 -21.9405 -21.9405 -21.3395 -21.3395 -21.3379 -21.3379 -21.1331 -21.1331 -21.1267 -21.1267 -14.3970 -14.3970 -14.3931 -14.3931 -14.3894 -14.3894 -14.3513 -14.3513 -14.3088 -14.3088 -14.2984 -14.2984 -14.2739 -14.2739 -14.2615 -14.2615 -14.2245 -14.2245 -14.1937 -14.1937 -14.1820 -14.1820 -14.1470 -14.1470 -14.0136 -14.0136 -14.0024 -14.0024 -13.6676 -13.6676 -13.6428 -13.6428 -13.4791 -13.4791 -13.4708 -13.4708 -13.1340 -13.1340 -13.1321 -13.1321 4.0970 4.0970 5.5200 5.5200 5.7536 5.7536 6.4674 6.4674 6.5041 6.5041 6.6974 6.6974 8.7457 8.7457 9.1401 9.1401 9.2793 9.2793 9.6542 9.6542 10.3821 10.3821 10.4493 10.4493 10.7384 10.7384 10.9215 10.9215 10.9899 10.9899 11.3003 11.3003 11.5728 11.5728 11.6787 11.6787 11.9088 11.9088 12.0096 12.0096 12.0881 12.0881 12.1569 12.1569 12.3395 12.3395 12.4218 12.4218 12.6675 12.6675 12.8117 12.8117 12.9027 12.9027 13.0264 13.0264 13.4214 13.4214 13.5506 13.5506 13.6485 13.6485 13.9532 13.9532 14.2545 14.2545 14.3666 14.3666 14.5619 14.5619 14.6953 14.6953 14.8931 14.8931 15.1389 15.1389 15.3022 15.3022 15.6923 15.6923 16.2331 16.2331 16.3099 16.3099 16.5944 16.5944 16.7562 16.7562 16.9991 16.9991 17.1084 17.1084 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 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 k = 0.0000 0.2887 0.5713 ( 11103 PWs) bands (ev): -47.6692 -47.6692 -47.6636 -47.6636 -47.6615 -47.6615 -47.6614 -47.6614 -47.6587 -47.6587 -47.6587 -47.6587 -46.8345 -46.8345 -46.8344 -46.8344 -46.7970 -46.7970 -46.7969 -46.7969 -22.0004 -22.0004 -21.9991 -21.9991 -21.9902 -21.9902 -21.9883 -21.9883 -21.9797 -21.9797 -21.9579 -21.9579 -21.2702 -21.2702 -21.2673 -21.2673 -21.1915 -21.1915 -21.1866 -21.1866 -14.4155 -14.4155 -14.4121 -14.4121 -14.3491 -14.3491 -14.3372 -14.3372 -14.3108 -14.3108 -14.3050 -14.3050 -14.2719 -14.2719 -14.2326 -14.2326 -14.2095 -14.2095 -14.2018 -14.2018 -14.1865 -14.1865 -14.1669 -14.1669 -13.7741 -13.7741 -13.7661 -13.7661 -13.6122 -13.6122 -13.5925 -13.5925 -13.5397 -13.5397 -13.5259 -13.5259 -13.4368 -13.4368 -13.4324 -13.4324 4.7165 4.7165 5.5821 5.5821 5.9225 5.9225 6.1025 6.1025 6.3949 6.3949 6.4117 6.4117 8.9436 8.9436 9.1093 9.1093 9.2699 9.2699 9.5391 9.5391 10.4225 10.4225 10.5129 10.5129 10.8358 10.8358 10.8690 10.8690 11.2402 11.2402 11.2910 11.2910 11.5747 11.5747 11.6190 11.6190 11.7692 11.7692 12.1177 12.1177 12.1440 12.1440 12.2772 12.2772 12.3203 12.3203 12.3724 12.3724 12.6917 12.6917 12.8202 12.8202 13.0211 13.0211 13.1542 13.1542 13.2754 13.2754 13.4364 13.4364 14.2493 14.2493 14.4286 14.4286 14.5208 14.5208 14.5378 14.5378 14.7217 14.7217 14.7570 14.7570 14.9200 14.9200 15.0197 15.0197 15.5483 15.5483 15.7944 15.7944 16.1252 16.1252 16.1671 16.1671 16.4185 16.4185 16.4732 16.4732 16.5489 16.5489 16.8309 16.8309 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 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 k = 0.0000-0.5774 0.0000 ( 11116 PWs) bands (ev): -47.6752 -47.6752 -47.6647 -47.6647 -47.6645 -47.6645 -47.6575 -47.6575 -47.6557 -47.6557 -47.6556 -47.6556 -46.8760 -46.8760 -46.8760 -46.8760 -46.7547 -46.7547 -46.7546 -46.7546 -22.0117 -22.0117 -22.0112 -22.0112 -22.0042 -22.0042 -21.9786 -21.9786 -21.9761 -21.9761 -21.9325 -21.9325 -21.3669 -21.3669 -21.3666 -21.3666 -21.1102 -21.1102 -21.1073 -21.1073 -14.4130 -14.4130 -14.3805 -14.3805 -14.3685 -14.3685 -14.3538 -14.3538 -14.3417 -14.3417 -14.3025 -14.3025 -14.2965 -14.2965 -14.2681 -14.2681 -14.2220 -14.2220 -14.1955 -14.1955 -14.1460 -14.1460 -14.1448 -14.1448 -14.0925 -14.0925 -14.0842 -14.0842 -13.6812 -13.6812 -13.6754 -13.6754 -13.4540 -13.4540 -13.4517 -13.4517 -13.0108 -13.0108 -13.0098 -13.0098 4.3536 4.3536 4.7441 4.7441 5.5517 5.5517 6.2925 6.2925 6.6205 6.6205 7.2278 7.2278 8.6414 8.6414 9.5298 9.5298 9.7497 9.7497 9.7559 9.7559 9.9418 9.9418 10.2535 10.2535 10.4775 10.4775 10.8000 10.8000 11.2587 11.2587 11.3079 11.3079 11.3588 11.3588 11.5061 11.5061 11.5686 11.5686 11.9929 11.9929 12.2965 12.2965 12.3367 12.3367 12.5326 12.5326 12.6325 12.6325 12.6424 12.6424 12.7480 12.7480 12.8172 12.8172 13.3051 13.3051 13.3857 13.3857 13.4499 13.4499 13.5423 13.5423 13.7117 13.7117 13.8120 13.8120 14.2800 14.2800 14.6792 14.6792 14.7837 14.7837 15.0512 15.0512 15.1658 15.1658 15.6209 15.6209 15.9562 15.9562 16.1726 16.1726 16.2814 16.2814 16.4802 16.4802 16.6125 16.6125 16.6562 16.6562 17.0030 17.0030 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 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 k = 0.0000-0.5774 0.2857 ( 11088 PWs) bands (ev): -47.6735 -47.6735 -47.6638 -47.6638 -47.6636 -47.6636 -47.6592 -47.6592 -47.6565 -47.6565 -47.6565 -47.6565 -46.8646 -46.8646 -46.8646 -46.8646 -46.7664 -46.7664 -46.7664 -46.7664 -22.0086 -22.0086 -22.0081 -22.0081 -21.9973 -21.9973 -21.9817 -21.9817 -21.9794 -21.9794 -21.9393 -21.9393 -21.3391 -21.3391 -21.3383 -21.3383 -21.1313 -21.1313 -21.1286 -21.1286 -14.4023 -14.4023 -14.3933 -14.3933 -14.3895 -14.3895 -14.3478 -14.3478 -14.3148 -14.3148 -14.2961 -14.2961 -14.2666 -14.2666 -14.2616 -14.2616 -14.2319 -14.2319 -14.1882 -14.1882 -14.1811 -14.1811 -14.1463 -14.1463 -14.0082 -14.0082 -14.0041 -14.0041 -13.6620 -13.6620 -13.6530 -13.6530 -13.4779 -13.4779 -13.4724 -13.4724 -13.1339 -13.1339 -13.1323 -13.1323 4.5623 4.5623 4.9301 4.9301 5.6639 5.6639 6.3471 6.3471 6.5244 6.5244 6.8206 6.8206 8.6490 8.6490 9.1930 9.1930 9.5654 9.5654 9.6802 9.6802 10.0893 10.0893 10.4495 10.4495 10.6116 10.6116 11.1673 11.1673 11.3369 11.3369 11.4738 11.4738 11.5147 11.5147 11.6292 11.6292 11.6590 11.6590 11.9591 11.9591 12.0715 12.0715 12.1477 12.1477 12.4467 12.4467 12.5123 12.5123 12.7664 12.7664 12.8042 12.8042 12.8825 12.8825 13.4824 13.4824 13.5089 13.5089 13.6522 13.6522 13.8358 13.8358 13.8438 13.8438 13.9776 13.9776 14.2127 14.2127 14.4640 14.4640 14.8083 14.8083 14.8785 14.8785 15.1193 15.1193 15.7162 15.7162 15.7969 15.7969 15.8343 15.8343 16.0121 16.0121 16.1038 16.1038 16.5211 16.5211 16.7553 16.7553 16.9055 16.9055 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 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5713 ( 11072 PWs) bands (ev): -47.6691 -47.6691 -47.6636 -47.6636 -47.6615 -47.6615 -47.6614 -47.6614 -47.6587 -47.6587 -47.6587 -47.6587 -46.8344 -46.8344 -46.8344 -46.8344 -46.7969 -46.7969 -46.7969 -46.7969 -22.0005 -22.0005 -21.9995 -21.9995 -21.9902 -21.9902 -21.9884 -21.9884 -21.9794 -21.9794 -21.9572 -21.9572 -21.2694 -21.2694 -21.2680 -21.2680 -21.1902 -21.1902 -21.1880 -21.1880 -14.4164 -14.4164 -14.4117 -14.4117 -14.3494 -14.3494 -14.3290 -14.3290 -14.3083 -14.3083 -14.2950 -14.2950 -14.2766 -14.2766 -14.2405 -14.2405 -14.2137 -14.2137 -14.2055 -14.2055 -14.1841 -14.1841 -14.1708 -14.1708 -13.7716 -13.7716 -13.7666 -13.7666 -13.6082 -13.6082 -13.5972 -13.5972 -13.5372 -13.5372 -13.5283 -13.5283 -13.4351 -13.4351 -13.4328 -13.4328 5.1427 5.1427 5.4217 5.4217 5.8813 5.8813 5.9721 5.9721 6.1824 6.1824 6.3143 6.3143 8.7668 8.7668 9.0340 9.0340 9.4525 9.4525 9.5276 9.5276 10.0783 10.0783 10.4720 10.4720 11.0807 11.0807 11.0991 11.0991 11.3758 11.3758 11.3906 11.3906 11.5186 11.5186 11.6701 11.6701 11.9294 11.9294 12.0070 12.0070 12.3165 12.3165 12.4436 12.4436 12.4737 12.4737 12.5830 12.5830 12.8482 12.8482 12.8724 12.8724 13.1222 13.1222 13.4320 13.4320 13.5395 13.5395 13.5576 13.5576 13.8216 13.8216 14.1065 14.1065 14.4397 14.4397 14.5772 14.5772 14.6864 14.6864 14.8139 14.8139 14.9605 14.9605 15.0705 15.0705 15.2094 15.2094 15.6486 15.6486 15.7245 15.7245 15.8170 15.8170 15.9845 15.9845 16.2264 16.2264 16.5164 16.5164 16.6019 16.6019 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 0.9551 0.9551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11106 PWs) bands (ev): -47.6752 -47.6752 -47.6646 -47.6646 -47.6645 -47.6645 -47.6575 -47.6575 -47.6557 -47.6557 -47.6556 -47.6556 -46.8760 -46.8760 -46.8760 -46.8760 -46.7547 -46.7547 -46.7546 -46.7546 -22.0116 -22.0116 -22.0113 -22.0113 -22.0041 -22.0041 -21.9783 -21.9783 -21.9762 -21.9762 -21.9325 -21.9325 -21.3669 -21.3669 -21.3665 -21.3665 -21.1102 -21.1102 -21.1071 -21.1071 -14.4122 -14.4122 -14.3832 -14.3832 -14.3672 -14.3672 -14.3530 -14.3530 -14.3396 -14.3396 -14.3026 -14.3026 -14.2996 -14.2996 -14.2685 -14.2685 -14.2228 -14.2228 -14.1904 -14.1904 -14.1480 -14.1480 -14.1453 -14.1453 -14.0944 -14.0944 -14.0824 -14.0824 -13.6833 -13.6833 -13.6733 -13.6733 -13.4540 -13.4540 -13.4517 -13.4517 -13.0107 -13.0107 -13.0098 -13.0098 4.2871 4.2871 4.9386 4.9386 5.3974 5.3974 6.1703 6.1703 6.8584 6.8584 7.1134 7.1134 9.0271 9.0271 9.0872 9.0872 9.5434 9.5434 9.9270 9.9270 10.0746 10.0746 10.2645 10.2645 10.7003 10.7003 10.8014 10.8014 10.8065 10.8065 10.9942 10.9942 11.5099 11.5099 11.5830 11.5830 11.7594 11.7594 12.1387 12.1387 12.2795 12.2795 12.4537 12.4537 12.4906 12.4906 12.5969 12.5969 12.7285 12.7285 12.8352 12.8352 12.8921 12.8921 12.9756 12.9756 13.2852 13.2852 13.5118 13.5118 13.5253 13.5253 13.7692 13.7692 13.8348 13.8348 14.3543 14.3543 14.6855 14.6855 14.7524 14.7524 14.9739 14.9739 15.2030 15.2030 15.5995 15.5995 15.6454 15.6454 16.0911 16.0911 16.5271 16.5271 16.6831 16.6831 16.9626 16.9626 16.9975 16.9975 17.0446 17.0446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2857 ( 11086 PWs) bands (ev): -47.6735 -47.6735 -47.6637 -47.6637 -47.6636 -47.6636 -47.6592 -47.6592 -47.6565 -47.6565 -47.6565 -47.6565 -46.8646 -46.8646 -46.8646 -46.8646 -46.7664 -46.7664 -46.7663 -46.7663 -22.0086 -22.0086 -22.0080 -22.0080 -21.9973 -21.9973 -21.9816 -21.9816 -21.9796 -21.9796 -21.9393 -21.9393 -21.3390 -21.3390 -21.3383 -21.3383 -21.1314 -21.1314 -21.1286 -21.1286 -14.4019 -14.4019 -14.3941 -14.3941 -14.3891 -14.3891 -14.3478 -14.3478 -14.3135 -14.3135 -14.2970 -14.2970 -14.2674 -14.2674 -14.2614 -14.2614 -14.2324 -14.2324 -14.1860 -14.1860 -14.1818 -14.1818 -14.1467 -14.1467 -14.0097 -14.0097 -14.0027 -14.0027 -13.6632 -13.6632 -13.6518 -13.6518 -13.4779 -13.4779 -13.4724 -13.4724 -13.1337 -13.1337 -13.1325 -13.1325 4.4968 4.4968 5.1191 5.1191 5.5300 5.5300 6.2038 6.2038 6.7295 6.7295 6.7568 6.7568 8.8825 8.8825 9.1124 9.1124 9.4583 9.4583 9.5181 9.5181 10.2177 10.2177 10.3099 10.3099 10.9212 10.9212 10.9754 10.9754 11.1028 11.1028 11.4488 11.4488 11.6184 11.6184 11.6595 11.6595 11.8526 11.8526 11.9241 11.9241 12.1155 12.1155 12.2351 12.2351 12.3737 12.3737 12.5391 12.5391 12.6936 12.6936 12.8901 12.8901 12.9984 12.9984 13.1521 13.1521 13.5134 13.5134 13.6933 13.6933 13.8103 13.8103 13.8676 13.8676 14.0081 14.0081 14.2174 14.2174 14.5125 14.5125 14.6782 14.6782 14.8603 14.8603 15.3032 15.3032 15.4898 15.4898 15.6693 15.6693 15.9652 15.9652 16.1773 16.1773 16.4809 16.4809 16.6320 16.6320 16.7940 16.7940 16.9152 16.9153 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 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5713 ( 11069 PWs) bands (ev): -47.6691 -47.6691 -47.6636 -47.6636 -47.6615 -47.6615 -47.6614 -47.6614 -47.6587 -47.6587 -47.6587 -47.6587 -46.8344 -46.8344 -46.8344 -46.8344 -46.7969 -46.7969 -46.7969 -46.7969 -22.0004 -22.0004 -21.9994 -21.9994 -21.9901 -21.9901 -21.9886 -21.9886 -21.9793 -21.9793 -21.9572 -21.9572 -21.2694 -21.2694 -21.2680 -21.2680 -21.1901 -21.1901 -21.1880 -21.1880 -14.4163 -14.4163 -14.4119 -14.4119 -14.3490 -14.3490 -14.3292 -14.3292 -14.3085 -14.3085 -14.2952 -14.2952 -14.2762 -14.2762 -14.2395 -14.2395 -14.2145 -14.2145 -14.2059 -14.2059 -14.1839 -14.1839 -14.1708 -14.1708 -13.7717 -13.7717 -13.7665 -13.7665 -13.6087 -13.6087 -13.5967 -13.5967 -13.5375 -13.5375 -13.5281 -13.5281 -13.4350 -13.4350 -13.4329 -13.4329 5.0751 5.0751 5.6094 5.6094 5.8010 5.8010 5.9476 5.9476 6.2032 6.2032 6.2537 6.2537 8.8504 8.8504 9.1909 9.1909 9.3872 9.3872 9.4857 9.4857 9.8724 9.8724 10.3063 10.3063 11.0941 11.0941 11.2911 11.2911 11.3864 11.3864 11.4992 11.4992 11.6527 11.6527 11.7494 11.7494 11.8562 11.8562 12.0274 12.0274 12.2799 12.2799 12.4117 12.4117 12.4657 12.4657 12.5681 12.5681 12.7427 12.7427 12.8736 12.8736 13.0784 13.0784 13.2971 13.2971 13.5295 13.5295 13.6538 13.6538 13.8800 13.8800 14.1126 14.1126 14.3721 14.3721 14.5334 14.5334 14.5757 14.5757 14.7239 14.7239 14.9533 14.9533 15.0961 15.0961 15.4603 15.4603 15.7158 15.7158 15.9415 15.9415 16.0440 16.0440 16.0700 16.0700 16.1736 16.1736 16.4392 16.4392 16.5448 16.5448 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 0.9315 0.9315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.1481 ev ! total energy = -1321.03765332 Ry Harris-Foulkes estimate = -1321.03765332 Ry estimated scf accuracy < 8.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -199.37147246 Ry hartree contribution = 159.16849782 Ry xc contribution = -453.73098306 Ry ewald contribution = -827.10356336 Ry smearing contrib. (-TS) = -0.00013227 Ry convergence has been achieved in 10 iterations Writing output data file Hf5Si3.save init_run : 5.10s CPU 5.51s WALL ( 1 calls) electrons : 142.19s CPU 143.39s WALL ( 1 calls) Called by init_run: wfcinit : 4.66s CPU 5.03s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 124.16s CPU 125.11s WALL ( 11 calls) sum_band : 16.02s CPU 16.19s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.06s WALL ( 11 calls) newd : 2.02s CPU 2.05s WALL ( 11 calls) mix_rho : 0.03s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.16s WALL ( 276 calls) cegterg : 120.62s CPU 121.56s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.68s CPU 2.69s WALL ( 132 calls) addusdens : 0.64s CPU 0.64s WALL ( 11 calls) Called by *egterg: h_psi : 68.47s CPU 69.25s WALL ( 641 calls) s_psi : 12.03s CPU 12.04s WALL ( 641 calls) g_psi : 0.07s CPU 0.08s WALL ( 497 calls) cdiaghg : 32.60s CPU 32.76s WALL ( 617 calls) cegterg:over : 4.68s CPU 4.72s WALL ( 497 calls) cegterg:upda : 3.04s CPU 3.01s WALL ( 497 calls) cegterg:last : 1.16s CPU 1.17s WALL ( 132 calls) cdiaghg:chol : 1.53s CPU 1.58s WALL ( 617 calls) cdiaghg:inve : 1.27s CPU 1.25s WALL ( 617 calls) cdiaghg:para : 2.57s CPU 2.61s WALL ( 1234 calls) Called by h_psi: h_psi:vloc : 51.68s CPU 52.52s WALL ( 641 calls) h_psi:vnl : 16.67s CPU 16.61s WALL ( 641 calls) add_vuspsi : 8.80s CPU 8.78s WALL ( 641 calls) General routines calbec : 10.77s CPU 10.74s WALL ( 773 calls) fft : 0.16s CPU 0.17s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 58.88s CPU 59.68s WALL ( 294556 calls) interpolate : 0.08s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 36.12s CPU 36.33s WALL ( 294979 calls) PWSCF : 2m34.24s CPU 2m40.42s WALL This run was terminated on: 23: 1:29 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=