Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:17:52 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 57 41 11 2078 1261 183 Max 59 42 12 2081 1282 186 Sum 4117 2989 823 149719 91703 13267 bravais-lattice index = 14 lattice parameter (alat) = 15.0063 a.u. unit-cell volume = 2042.4153 (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)= 15.006314 celldm(2)= 1.000000 celldm(3)= 0.697897 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 0.697897 ) 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 1.432876 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Hf 12.00 178.49000 Hf( 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 ) ( 0.3489485 ) 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 ) ( 0.3489485 ) 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 ) ( 0.3489485 ) 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 ) ( 0.3489485 ) 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 ) ( 0.3489485 ) 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 ) ( 0.3489485 ) 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 ) ( 0.3489485 ) 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 ) ( 0.3489485 ) 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 ) ( 0.3489485 ) 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 ) ( 0.3489485 ) 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 ) ( 0.3489485 ) 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 ) ( 0.3489485 ) 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 0.2865752), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5731505), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2865752), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5731505), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2865752), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5731505), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2865752), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5731505), 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: 149719 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 91703 G-vectors FFT dimensions: ( 72, 72, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 328, 172) NL pseudopotentials 1.06 Mb ( 164, 424) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2081) G-vector shells 0.01 Mb ( 1013) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.44 Mb ( 328, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.23 Mb ( 424, 2, 172) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 143.97767, renormalised to 144.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 55.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.90E-04, avg # of iterations = 1.3 total cpu time spent up to now is 24.8 secs total energy = -1322.64077254 Ry Harris-Foulkes estimate = -1323.39720755 Ry estimated scf accuracy < 1.00177471 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 5.3 total cpu time spent up to now is 43.7 secs total energy = -1321.38404790 Ry Harris-Foulkes estimate = -1325.00131973 Ry estimated scf accuracy < 15.69059945 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 5.8 total cpu time spent up to now is 61.7 secs total energy = -1323.15531909 Ry Harris-Foulkes estimate = -1323.20964005 Ry estimated scf accuracy < 0.25094850 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 2.4 total cpu time spent up to now is 71.6 secs total energy = -1323.17168482 Ry Harris-Foulkes estimate = -1323.17702809 Ry estimated scf accuracy < 0.01995804 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 5.4 total cpu time spent up to now is 87.3 secs total energy = -1323.17554240 Ry Harris-Foulkes estimate = -1323.17566700 Ry estimated scf accuracy < 0.00040745 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-07, avg # of iterations = 4.4 total cpu time spent up to now is 101.0 secs total energy = -1323.17561453 Ry Harris-Foulkes estimate = -1323.17563721 Ry estimated scf accuracy < 0.00005484 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-08, avg # of iterations = 2.2 total cpu time spent up to now is 111.8 secs total energy = -1323.17562346 Ry Harris-Foulkes estimate = -1323.17562680 Ry estimated scf accuracy < 0.00000750 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-09, avg # of iterations = 3.5 total cpu time spent up to now is 124.0 secs total energy = -1323.17562528 Ry Harris-Foulkes estimate = -1323.17562552 Ry estimated scf accuracy < 0.00000051 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-10, avg # of iterations = 3.2 total cpu time spent up to now is 136.0 secs total energy = -1323.17562542 Ry Harris-Foulkes estimate = -1323.17562542 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-11, avg # of iterations = 3.8 total cpu time spent up to now is 149.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11471 PWs) bands (ev): -48.1494 -48.1494 -48.1404 -48.1404 -48.1404 -48.1404 -48.1341 -48.1341 -48.1329 -48.1329 -48.1329 -48.1329 -47.4048 -47.4048 -47.4047 -47.4047 -47.2959 -47.2959 -47.2957 -47.2957 -22.4799 -22.4799 -22.4792 -22.4792 -22.4748 -22.4748 -22.4518 -22.4518 -22.4484 -22.4484 -22.4142 -22.4142 -21.8768 -21.8768 -21.8752 -21.8752 -21.6439 -21.6439 -21.6359 -21.6359 -14.8600 -14.8600 -14.8255 -14.8255 -14.8248 -14.8248 -14.8184 -14.8184 -14.7700 -14.7700 -14.7698 -14.7698 -14.7652 -14.7652 -14.7428 -14.7428 -14.6972 -14.6972 -14.6924 -14.6924 -14.6524 -14.6524 -14.6258 -14.6258 -14.5717 -14.5717 -14.5509 -14.5509 -14.2013 -14.2013 -14.1656 -14.1656 -13.9832 -13.9832 -13.9761 -13.9761 -13.5564 -13.5564 -13.5554 -13.5554 2.7427 2.7427 4.6100 4.6100 4.6390 4.6390 5.3714 5.3714 5.3808 5.3808 5.6809 5.6809 7.9746 7.9746 9.0054 9.0054 9.2793 9.2793 9.3353 9.3353 9.5061 9.5061 9.9306 9.9306 10.0151 10.0151 10.4131 10.4131 10.5436 10.5436 10.9528 10.9528 11.0257 11.0257 11.7773 11.7773 11.9321 11.9321 11.9523 11.9523 12.0054 12.0054 12.1041 12.1041 12.1259 12.1259 12.1406 12.1406 12.2442 12.2442 12.3382 12.3382 12.5030 12.5030 12.5448 12.5448 12.6878 12.6878 13.1278 13.1278 13.1580 13.1580 13.2747 13.2747 13.8357 13.8357 14.2050 14.2050 14.2632 14.2632 14.4315 14.4315 14.5037 14.5037 14.6161 14.6161 15.0628 15.0628 15.1633 15.1633 15.6830 15.6830 16.5996 16.5996 16.6374 16.6374 16.6839 16.6839 16.8437 16.8437 17.2669 17.2669 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 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2866 ( 11501 PWs) bands (ev): -48.1479 -48.1479 -48.1397 -48.1397 -48.1397 -48.1397 -48.1355 -48.1355 -48.1336 -48.1336 -48.1336 -48.1336 -47.3945 -47.3945 -47.3944 -47.3944 -47.3064 -47.3064 -47.3062 -47.3062 -22.4776 -22.4776 -22.4767 -22.4767 -22.4691 -22.4691 -22.4547 -22.4547 -22.4515 -22.4515 -22.4198 -22.4198 -21.8517 -21.8517 -21.8497 -21.8497 -21.6634 -21.6634 -21.6561 -21.6561 -14.8478 -14.8478 -14.8453 -14.8453 -14.8411 -14.8411 -14.8173 -14.8173 -14.7614 -14.7614 -14.7612 -14.7612 -14.7597 -14.7597 -14.7270 -14.7270 -14.6912 -14.6912 -14.6776 -14.6776 -14.6605 -14.6605 -14.6333 -14.6333 -14.4939 -14.4939 -14.4788 -14.4788 -14.1823 -14.1823 -14.1499 -14.1499 -14.0060 -14.0060 -13.9958 -13.9958 -13.6704 -13.6704 -13.6681 -13.6681 2.9606 2.9606 4.7199 4.7199 4.7487 4.7487 5.2679 5.2679 5.3845 5.3845 5.3919 5.3919 8.2706 8.2706 8.8967 8.8967 9.0228 9.0228 9.3939 9.3939 9.7470 9.7470 9.7719 9.7719 9.8832 9.8832 10.9043 10.9043 10.9515 10.9515 11.0169 11.0169 11.0944 11.0944 11.2160 11.2160 11.6703 11.6703 11.7782 11.7782 11.7995 11.7995 11.8645 11.8645 11.9414 11.9414 12.0089 12.0089 12.2909 12.2909 12.4734 12.4734 12.5857 12.5857 12.5907 12.5907 13.1048 13.1048 13.1657 13.1657 13.4683 13.4683 13.5976 13.5976 13.6735 13.6735 14.1910 14.1910 14.3279 14.3279 14.4263 14.4263 14.4595 14.4595 14.6409 14.6409 15.2976 15.2976 15.3729 15.3729 16.2747 16.2747 16.3750 16.3750 16.4973 16.4973 16.6516 16.6516 16.8520 16.8520 17.1145 17.1145 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 = 0.0000 0.0000 0.5732 ( 11525 PWs) bands (ev): -48.1441 -48.1441 -48.1394 -48.1394 -48.1378 -48.1378 -48.1378 -48.1378 -48.1355 -48.1355 -48.1355 -48.1355 -47.3674 -47.3674 -47.3674 -47.3674 -47.3338 -47.3338 -47.3337 -47.3337 -22.4708 -22.4708 -22.4690 -22.4690 -22.4621 -22.4621 -22.4594 -22.4594 -22.4540 -22.4540 -22.4353 -22.4353 -21.7890 -21.7890 -21.7853 -21.7853 -21.7172 -21.7172 -21.7115 -21.7115 -14.8646 -14.8646 -14.8617 -14.8617 -14.8102 -14.8102 -14.8083 -14.8083 -14.7874 -14.7874 -14.7705 -14.7705 -14.7331 -14.7331 -14.6995 -14.6995 -14.6799 -14.6799 -14.6745 -14.6745 -14.6672 -14.6672 -14.6464 -14.6464 -14.2661 -14.2661 -14.2569 -14.2569 -14.1309 -14.1309 -14.1064 -14.1064 -14.0626 -14.0626 -14.0461 -14.0461 -13.9513 -13.9513 -13.9460 -13.9460 3.5639 3.5639 4.4129 4.4129 5.0029 5.0029 5.0258 5.0258 5.2930 5.2930 5.2988 5.2988 8.7494 8.7494 8.9133 8.9133 9.0074 9.0074 9.2567 9.2567 9.3685 9.3685 10.0778 10.0778 10.2522 10.2522 10.3729 10.3729 11.1312 11.1312 11.1602 11.1602 11.1759 11.1759 11.1864 11.1864 11.2279 11.2279 11.2880 11.2880 11.8057 11.8057 11.8110 11.8110 11.8894 11.8894 11.9302 11.9302 12.4082 12.4082 12.5901 12.5901 12.6727 12.6727 12.7987 12.7987 12.9044 12.9044 13.0412 13.0412 14.0397 14.0397 14.2283 14.2283 14.2833 14.2833 14.3601 14.3601 14.4033 14.4033 14.4955 14.4955 14.5676 14.5676 14.7338 14.7338 15.8693 15.8693 15.8726 15.8726 16.4000 16.4000 16.4971 16.4971 16.5024 16.5024 16.5335 16.5335 16.6216 16.6216 16.6351 16.6351 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 0.0001 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 k = 0.0000 0.2887-0.0000 ( 11491 PWs) bands (ev): -48.1493 -48.1493 -48.1405 -48.1405 -48.1404 -48.1404 -48.1341 -48.1341 -48.1329 -48.1329 -48.1329 -48.1329 -47.4048 -47.4048 -47.4047 -47.4047 -47.2959 -47.2959 -47.2958 -47.2958 -22.4804 -22.4804 -22.4797 -22.4797 -22.4751 -22.4751 -22.4518 -22.4518 -22.4486 -22.4486 -22.4131 -22.4131 -21.8767 -21.8767 -21.8755 -21.8755 -21.6429 -21.6429 -21.6370 -21.6370 -14.8651 -14.8651 -14.8304 -14.8304 -14.8240 -14.8240 -14.8164 -14.8164 -14.7841 -14.7841 -14.7681 -14.7681 -14.7648 -14.7648 -14.7340 -14.7340 -14.6978 -14.6978 -14.6836 -14.6836 -14.6423 -14.6423 -14.6283 -14.6283 -14.5664 -14.5664 -14.5558 -14.5558 -14.1982 -14.1982 -14.1741 -14.1741 -13.9829 -13.9829 -13.9774 -13.9774 -13.5566 -13.5566 -13.5556 -13.5556 2.9609 2.9609 4.3078 4.3078 4.5166 4.5166 5.2427 5.2427 5.4157 5.4157 5.7845 5.7845 8.1607 8.1607 8.9845 8.9845 9.0966 9.0966 9.4206 9.4206 9.9514 9.9514 10.0754 10.0754 10.2220 10.2220 10.4004 10.4004 10.5224 10.5224 10.8288 10.8288 10.9091 10.9091 11.1718 11.1718 11.7264 11.7264 11.8496 11.8496 12.0007 12.0007 12.0668 12.0668 12.1125 12.1125 12.2199 12.2199 12.4285 12.4285 12.5325 12.5325 12.6358 12.6358 12.6871 12.6871 12.7026 12.7026 12.8839 12.8839 13.1896 13.1896 13.2411 13.2411 14.0123 14.0123 14.1457 14.1457 14.3561 14.3561 14.4291 14.4291 14.6586 14.6586 14.9007 14.9007 15.0572 15.0572 15.0670 15.0670 15.6992 15.6992 16.3515 16.3515 16.4178 16.4179 16.7368 16.7368 16.8154 16.8154 16.9413 16.9417 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2866 ( 11469 PWs) bands (ev): -48.1478 -48.1478 -48.1397 -48.1397 -48.1397 -48.1397 -48.1355 -48.1355 -48.1336 -48.1336 -48.1336 -48.1336 -47.3945 -47.3945 -47.3944 -47.3944 -47.3064 -47.3064 -47.3063 -47.3063 -22.4777 -22.4777 -22.4768 -22.4768 -22.4691 -22.4691 -22.4546 -22.4546 -22.4516 -22.4516 -22.4190 -22.4190 -21.8514 -21.8514 -21.8499 -21.8499 -21.6624 -21.6624 -21.6570 -21.6570 -14.8530 -14.8530 -14.8468 -14.8468 -14.8407 -14.8407 -14.8139 -14.8139 -14.7685 -14.7685 -14.7598 -14.7598 -14.7459 -14.7459 -14.7317 -14.7317 -14.6961 -14.6961 -14.6698 -14.6698 -14.6633 -14.6633 -14.6318 -14.6318 -14.4898 -14.4898 -14.4801 -14.4801 -14.1791 -14.1791 -14.1567 -14.1567 -14.0050 -14.0050 -13.9969 -13.9969 -13.6703 -13.6703 -13.6683 -13.6683 3.1714 3.1714 4.4469 4.4469 4.6200 4.6200 5.2652 5.2652 5.3272 5.3272 5.4850 5.4850 8.3513 8.3513 8.7855 8.7855 8.9374 8.9374 9.2686 9.2686 9.9882 9.9882 10.0696 10.0696 10.3660 10.3660 10.6004 10.6004 10.6469 10.6469 10.9442 10.9442 11.1528 11.1528 11.3197 11.3197 11.5769 11.5769 11.7384 11.7384 11.7541 11.7541 11.8066 11.8066 11.9760 11.9760 12.1754 12.1754 12.3212 12.3212 12.5220 12.5220 12.6091 12.6091 12.7527 12.7527 13.1776 13.1776 13.2588 13.2588 13.3976 13.3976 13.5604 13.5604 14.0026 14.0026 14.0859 14.0859 14.2644 14.2644 14.3681 14.3681 14.5971 14.5971 14.8199 14.8199 15.0614 15.0614 15.3988 15.3988 15.9113 15.9113 15.9875 15.9875 16.2493 16.2493 16.5455 16.5455 16.7427 16.7427 16.8182 16.8182 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5732 ( 11460 PWs) bands (ev): -48.1440 -48.1440 -48.1393 -48.1393 -48.1378 -48.1378 -48.1378 -48.1378 -48.1355 -48.1355 -48.1355 -48.1355 -47.3674 -47.3674 -47.3674 -47.3674 -47.3338 -47.3338 -47.3337 -47.3337 -22.4708 -22.4708 -22.4691 -22.4691 -22.4620 -22.4620 -22.4595 -22.4595 -22.4536 -22.4536 -22.4345 -22.4345 -21.7884 -21.7884 -21.7857 -21.7857 -21.7162 -21.7162 -21.7121 -21.7121 -14.8656 -14.8656 -14.8612 -14.8612 -14.8118 -14.8118 -14.8017 -14.8017 -14.7772 -14.7772 -14.7699 -14.7699 -14.7361 -14.7361 -14.7051 -14.7051 -14.6860 -14.6860 -14.6766 -14.6766 -14.6635 -14.6635 -14.6494 -14.6494 -14.2643 -14.2643 -14.2572 -14.2572 -14.1277 -14.1277 -14.1098 -14.1098 -14.0607 -14.0607 -14.0479 -14.0479 -13.9502 -13.9502 -13.9461 -13.9461 3.7517 3.7517 4.5377 4.5377 4.8078 4.8078 4.9506 4.9506 5.1970 5.1970 5.2196 5.2196 8.5740 8.5740 8.7060 8.7060 8.8414 8.8414 9.1349 9.1349 9.9837 9.9837 10.0671 10.0671 10.4089 10.4089 10.5177 10.5177 10.7870 10.7870 10.9204 10.9204 11.1991 11.1991 11.2674 11.2674 11.4306 11.4306 11.7744 11.7744 11.8008 11.8008 11.9280 11.9280 12.0094 12.0094 12.0372 12.0372 12.4416 12.4416 12.5527 12.5527 12.7903 12.7903 12.9146 12.9146 13.0787 13.0787 13.2247 13.2247 14.0048 14.0048 14.1362 14.1362 14.2410 14.2410 14.2714 14.2714 14.4609 14.4609 14.4907 14.4907 14.6817 14.6817 14.7391 14.7391 15.3617 15.3617 15.5824 15.5824 15.9061 15.9061 15.9670 15.9670 16.1272 16.1272 16.2207 16.2207 16.2867 16.2867 16.5688 16.5688 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 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 11468 PWs) bands (ev): -48.1492 -48.1492 -48.1406 -48.1406 -48.1404 -48.1404 -48.1341 -48.1341 -48.1329 -48.1329 -48.1328 -48.1328 -47.4048 -47.4048 -47.4047 -47.4047 -47.2958 -47.2958 -47.2958 -47.2958 -22.4808 -22.4808 -22.4799 -22.4799 -22.4751 -22.4751 -22.4517 -22.4517 -22.4485 -22.4485 -22.4123 -22.4123 -21.8762 -21.8762 -21.8757 -21.8757 -21.6413 -21.6413 -21.6388 -21.6388 -14.8700 -14.8700 -14.8351 -14.8351 -14.8182 -14.8182 -14.8155 -14.8155 -14.7984 -14.7984 -14.7639 -14.7639 -14.7617 -14.7617 -14.7379 -14.7379 -14.6957 -14.6957 -14.6718 -14.6718 -14.6314 -14.6314 -14.6313 -14.6313 -14.5646 -14.5646 -14.5588 -14.5588 -14.1920 -14.1920 -14.1862 -14.1862 -13.9816 -13.9816 -13.9792 -13.9792 -13.5568 -13.5568 -13.5558 -13.5558 3.4087 3.4087 3.7567 3.7567 4.4302 4.4302 5.1352 5.1352 5.4148 5.4148 5.9141 5.9141 8.2459 8.2459 9.2622 9.2622 9.3736 9.3736 9.4531 9.4531 9.6823 9.6823 9.8112 9.8112 10.1192 10.1192 10.5609 10.5609 10.9009 10.9009 10.9408 10.9408 10.9721 10.9721 11.1515 11.1515 11.2178 11.2178 11.6115 11.6115 11.9510 11.9510 12.0012 12.0012 12.1749 12.1749 12.2241 12.2241 12.2839 12.2839 12.4028 12.4028 12.5394 12.5394 12.9864 12.9864 13.0146 13.0146 13.1293 13.1293 13.1789 13.1789 13.4681 13.4681 13.6236 13.6236 14.0047 14.0047 14.4809 14.4809 14.5000 14.5000 14.7991 14.7991 14.8762 14.8762 15.2378 15.2378 15.5722 15.5722 15.8031 15.8031 16.0093 16.0093 16.1303 16.1303 16.2882 16.2883 16.3711 16.3711 16.6994 16.6994 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 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2866 ( 11466 PWs) bands (ev): -48.1477 -48.1477 -48.1398 -48.1398 -48.1397 -48.1397 -48.1355 -48.1355 -48.1336 -48.1336 -48.1336 -48.1336 -47.3945 -47.3945 -47.3944 -47.3944 -47.3064 -47.3064 -47.3063 -47.3063 -22.4780 -22.4780 -22.4771 -22.4771 -22.4691 -22.4691 -22.4546 -22.4546 -22.4516 -22.4516 -22.4182 -22.4182 -21.8509 -21.8509 -21.8503 -21.8503 -21.6610 -21.6610 -21.6586 -21.6586 -14.8589 -14.8589 -14.8467 -14.8467 -14.8401 -14.8401 -14.8108 -14.8108 -14.7730 -14.7730 -14.7578 -14.7578 -14.7370 -14.7370 -14.7348 -14.7348 -14.7017 -14.7017 -14.6682 -14.6682 -14.6603 -14.6603 -14.6310 -14.6310 -14.4853 -14.4853 -14.4819 -14.4819 -14.1740 -14.1740 -14.1656 -14.1656 -14.0036 -14.0036 -13.9986 -13.9986 -13.6701 -13.6701 -13.6687 -13.6687 3.6054 3.6054 3.9271 3.9271 4.5348 4.5348 5.1659 5.1659 5.3290 5.3290 5.6141 5.6141 8.2784 8.2784 8.8609 8.8609 9.1543 9.1543 9.2663 9.2663 9.7629 9.7629 9.9905 9.9905 10.2349 10.2349 10.9059 10.9059 10.9876 10.9876 11.1427 11.1427 11.1658 11.1658 11.2952 11.2952 11.3330 11.3330 11.5214 11.5214 11.7171 11.7171 11.7910 11.7910 12.1262 12.1262 12.1439 12.1439 12.4495 12.4495 12.5110 12.5110 12.5793 12.5793 13.1739 13.1739 13.1942 13.1942 13.4066 13.4066 13.4767 13.4767 13.5044 13.5044 13.7994 13.7994 13.9953 13.9953 14.2312 14.2312 14.5494 14.5494 14.5745 14.5745 14.8173 14.8173 15.3369 15.3369 15.4811 15.4811 15.5230 15.5230 15.7069 15.7069 15.8172 15.8172 16.3213 16.3213 16.4606 16.4606 16.6777 16.6777 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 0.9998 0.9998 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5732 ( 11460 PWs) bands (ev): -48.1440 -48.1440 -48.1393 -48.1393 -48.1379 -48.1379 -48.1378 -48.1378 -48.1355 -48.1355 -48.1355 -48.1355 -47.3674 -47.3674 -47.3674 -47.3674 -47.3338 -47.3338 -47.3337 -47.3337 -22.4710 -22.4710 -22.4694 -22.4694 -22.4621 -22.4621 -22.4597 -22.4597 -22.4533 -22.4533 -22.4339 -22.4339 -21.7878 -21.7878 -21.7865 -21.7865 -21.7151 -21.7151 -21.7132 -21.7132 -14.8667 -14.8667 -14.8609 -14.8609 -14.8118 -14.8118 -14.7947 -14.7947 -14.7709 -14.7709 -14.7652 -14.7652 -14.7401 -14.7401 -14.7123 -14.7123 -14.6897 -14.6897 -14.6797 -14.6797 -14.6613 -14.6613 -14.6526 -14.6526 -14.2622 -14.2622 -14.2580 -14.2580 -14.1240 -14.1240 -14.1140 -14.1140 -14.0584 -14.0584 -14.0503 -14.0503 -13.9486 -13.9486 -13.9466 -13.9466 4.1490 4.1490 4.3703 4.3703 4.7387 4.7387 4.9036 4.9036 5.0412 5.0412 5.1218 5.1218 8.4027 8.4027 8.6224 8.6224 9.0054 9.0054 9.1380 9.1380 9.5301 9.5301 9.9419 9.9419 10.7021 10.7021 10.7732 10.7732 11.0093 11.0093 11.0637 11.0637 11.1646 11.1646 11.3140 11.3140 11.5868 11.5868 11.6373 11.6373 11.9580 11.9580 12.1177 12.1177 12.1383 12.1383 12.2308 12.2308 12.5570 12.5570 12.5756 12.5756 12.8683 12.8683 13.1885 13.1885 13.2469 13.2469 13.4109 13.4109 13.5722 13.5722 13.9040 13.9040 14.2597 14.2597 14.3169 14.3169 14.4466 14.4466 14.5765 14.5765 14.6955 14.6955 14.8436 14.8436 14.9259 14.9259 15.4115 15.4115 15.5313 15.5313 15.5750 15.5750 15.6815 15.6815 15.8733 15.8733 16.2706 16.2706 16.3440 16.3440 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 0.6865 0.6865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11481 PWs) bands (ev): -48.1492 -48.1492 -48.1405 -48.1405 -48.1404 -48.1404 -48.1341 -48.1341 -48.1329 -48.1329 -48.1329 -48.1329 -47.4048 -47.4048 -47.4047 -47.4047 -47.2958 -47.2958 -47.2958 -47.2958 -22.4807 -22.4807 -22.4800 -22.4800 -22.4751 -22.4751 -22.4516 -22.4516 -22.4487 -22.4487 -22.4123 -22.4123 -21.8763 -21.8763 -21.8758 -21.8758 -21.6413 -21.6413 -21.6387 -21.6387 -14.8696 -14.8696 -14.8370 -14.8370 -14.8178 -14.8178 -14.8148 -14.8148 -14.7957 -14.7957 -14.7658 -14.7658 -14.7630 -14.7630 -14.7384 -14.7384 -14.6969 -14.6969 -14.6674 -14.6674 -14.6330 -14.6330 -14.6316 -14.6316 -14.5665 -14.5665 -14.5571 -14.5571 -14.1937 -14.1937 -14.1845 -14.1845 -13.9817 -13.9817 -13.9792 -13.9792 -13.5567 -13.5567 -13.5559 -13.5559 3.3457 3.3457 3.9375 3.9375 4.3041 4.3041 5.0179 5.0179 5.6135 5.6135 5.8269 5.8269 8.5855 8.5855 8.7599 8.7599 9.2713 9.2713 9.6287 9.6287 9.6902 9.6902 9.9344 9.9344 10.2985 10.2985 10.3957 10.3957 10.5716 10.5716 10.7053 10.7053 11.2016 11.2016 11.2464 11.2464 11.3992 11.3992 11.7082 11.7082 11.8926 11.8926 12.0694 12.0694 12.1603 12.1603 12.2291 12.2291 12.3455 12.3455 12.5324 12.5324 12.5956 12.5956 12.6257 12.6257 12.9713 12.9713 13.1684 13.1684 13.1834 13.1834 13.5566 13.5566 13.5911 13.5911 14.0750 14.0750 14.4618 14.4618 14.4934 14.4934 14.7787 14.7787 14.8393 14.8393 15.2435 15.2435 15.3034 15.3034 15.7743 15.7743 16.2432 16.2432 16.3315 16.3315 16.5398 16.5398 16.6535 16.6535 16.7075 16.7076 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 0.2866 ( 11485 PWs) bands (ev): -48.1478 -48.1478 -48.1398 -48.1398 -48.1397 -48.1397 -48.1355 -48.1355 -48.1336 -48.1336 -48.1336 -48.1336 -47.3945 -47.3945 -47.3944 -47.3944 -47.3064 -47.3064 -47.3063 -47.3063 -22.4780 -22.4780 -22.4772 -22.4772 -22.4691 -22.4691 -22.4545 -22.4545 -22.4518 -22.4518 -22.4183 -22.4183 -21.8511 -21.8511 -21.8504 -21.8504 -21.6609 -21.6609 -21.6586 -21.6586 -14.8587 -14.8587 -14.8474 -14.8474 -14.8397 -14.8397 -14.8109 -14.8109 -14.7719 -14.7719 -14.7586 -14.7586 -14.7376 -14.7376 -14.7346 -14.7346 -14.7023 -14.7023 -14.6671 -14.6671 -14.6602 -14.6602 -14.6314 -14.6314 -14.4866 -14.4866 -14.4809 -14.4809 -14.1750 -14.1750 -14.1646 -14.1646 -14.0037 -14.0037 -13.9986 -13.9986 -13.6700 -13.6700 -13.6688 -13.6688 3.5425 3.5425 4.1046 4.1046 4.4242 4.4242 5.0346 5.0346 5.5054 5.5054 5.5561 5.5561 8.5599 8.5599 8.6865 8.6865 9.0800 9.0800 9.1262 9.1262 9.8489 9.8489 9.8666 9.8666 10.5481 10.5481 10.6291 10.6291 10.8127 10.8127 11.1299 11.1299 11.2666 11.2666 11.3375 11.3375 11.5350 11.5350 11.5992 11.5992 11.7219 11.7219 11.8638 11.8638 11.9849 11.9849 12.1938 12.1938 12.3853 12.3853 12.5760 12.5760 12.6947 12.6947 12.8360 12.8360 13.2054 13.2054 13.4439 13.4439 13.4817 13.4817 13.6509 13.6509 13.6958 13.6958 13.9896 13.9896 14.2518 14.2518 14.3826 14.3826 14.5906 14.5906 14.9955 14.9955 15.2082 15.2082 15.3876 15.3876 15.6616 15.6616 15.9092 15.9092 16.1615 16.1615 16.2797 16.2797 16.5099 16.5099 16.6061 16.6062 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 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5732 ( 11454 PWs) bands (ev): -48.1440 -48.1440 -48.1393 -48.1393 -48.1379 -48.1379 -48.1378 -48.1378 -48.1355 -48.1355 -48.1355 -48.1355 -47.3674 -47.3674 -47.3674 -47.3674 -47.3338 -47.3338 -47.3337 -47.3337 -22.4710 -22.4710 -22.4695 -22.4695 -22.4620 -22.4620 -22.4597 -22.4597 -22.4534 -22.4534 -22.4339 -22.4339 -21.7876 -21.7876 -21.7865 -21.7865 -21.7151 -21.7151 -21.7133 -21.7133 -14.8666 -14.8666 -14.8610 -14.8610 -14.8116 -14.8116 -14.7950 -14.7950 -14.7710 -14.7710 -14.7653 -14.7653 -14.7397 -14.7397 -14.7115 -14.7115 -14.6905 -14.6905 -14.6800 -14.6800 -14.6611 -14.6611 -14.6525 -14.6525 -14.2622 -14.2622 -14.2579 -14.2579 -14.1244 -14.1244 -14.1136 -14.1136 -14.0585 -14.0585 -14.0501 -14.0501 -13.9486 -13.9486 -13.9467 -13.9467 4.0810 4.0810 4.5528 4.5528 4.6822 4.6822 4.8463 4.8463 5.0354 5.0354 5.1145 5.1145 8.5128 8.5128 8.7405 8.7405 8.9662 8.9662 9.0324 9.0324 9.3823 9.3823 9.7855 9.7855 10.7635 10.7635 10.9513 10.9513 10.9906 10.9906 11.1447 11.1447 11.2942 11.2942 11.3965 11.3965 11.4704 11.4704 11.6688 11.6688 11.9432 11.9432 12.0647 12.0647 12.1152 12.1152 12.2471 12.2471 12.4833 12.4833 12.6083 12.6083 12.8039 12.8039 13.0168 13.0168 13.3060 13.3060 13.4342 13.4342 13.6541 13.6541 13.8607 13.8607 14.1402 14.1402 14.3152 14.3152 14.3250 14.3250 14.5074 14.5074 14.7253 14.7253 14.9147 14.9147 15.1544 15.1544 15.4832 15.4832 15.6540 15.6540 15.7554 15.7554 15.8260 15.8260 15.9217 15.9217 16.1845 16.1845 16.2393 16.2393 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 0.9814 0.9814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.9146 ev ! total energy = -1323.17562542 Ry Harris-Foulkes estimate = -1323.17562542 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -211.91230854 Ry hartree contribution = 163.15339549 Ry xc contribution = -456.67243322 Ry ewald contribution = -817.74413844 Ry smearing contrib. (-TS) = -0.00014071 Ry convergence has been achieved in 10 iterations Writing output data file Hf5Ge3.save init_run : 4.86s CPU 5.00s WALL ( 1 calls) electrons : 141.44s CPU 142.72s WALL ( 1 calls) Called by init_run: wfcinit : 4.51s CPU 4.59s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 124.37s CPU 125.41s WALL ( 11 calls) sum_band : 15.71s CPU 15.90s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.07s WALL ( 11 calls) newd : 1.29s CPU 1.31s WALL ( 11 calls) mix_rho : 0.06s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.14s WALL ( 276 calls) cegterg : 121.83s CPU 122.80s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.80s CPU 1.80s WALL ( 132 calls) addusdens : 0.38s CPU 0.39s WALL ( 11 calls) Called by *egterg: h_psi : 71.20s CPU 72.05s WALL ( 621 calls) s_psi : 7.92s CPU 7.94s WALL ( 621 calls) g_psi : 0.06s CPU 0.08s WALL ( 477 calls) cdiaghg : 34.90s CPU 35.00s WALL ( 597 calls) cegterg:over : 4.96s CPU 4.92s WALL ( 477 calls) cegterg:upda : 3.04s CPU 3.06s WALL ( 477 calls) cegterg:last : 1.24s CPU 1.23s WALL ( 132 calls) cdiaghg:chol : 1.51s CPU 1.56s WALL ( 597 calls) cdiaghg:inve : 1.23s CPU 1.28s WALL ( 597 calls) cdiaghg:para : 2.70s CPU 2.68s WALL ( 1194 calls) Called by h_psi: h_psi:vloc : 58.60s CPU 59.48s WALL ( 621 calls) h_psi:vnl : 12.49s CPU 12.44s WALL ( 621 calls) add_vuspsi : 6.48s CPU 6.48s WALL ( 621 calls) General routines calbec : 8.16s CPU 8.11s WALL ( 753 calls) fft : 0.19s CPU 0.18s WALL ( 335 calls) ffts : 0.05s CPU 0.04s WALL ( 88 calls) fftw : 67.32s CPU 68.26s WALL ( 294048 calls) interpolate : 0.09s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 44.25s CPU 45.10s WALL ( 294471 calls) PWSCF : 2m33.30s CPU 2m36.10s WALL This run was terminated on: 22:20:28 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=