Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 108 71 20 3708 1999 294 Max 109 72 21 3710 2010 297 Sum 3901 2587 721 133503 72191 10631 bravais-lattice index = 14 lattice parameter (alat) = 14.6146 a.u. unit-cell volume = 1833.2182 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 265.0000 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)= 14.614574 celldm(2)= 1.000000 celldm(3)= 0.678149 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 0.678149 ) 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 1.474602 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Ta 13.00 180.94790 Ta( 1.00) Al 3.00 26.98150 Al( 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 ) ( 0.3390744 ) 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 ) ( 0.3390744 ) 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 ) ( 0.3390744 ) 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 ) ( 0.3390744 ) 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 ) ( 0.3390744 ) 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 ) ( 0.3390744 ) 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 ) ( 0.3390744 ) 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 ) ( 0.3390744 ) 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 ) ( 0.3390744 ) 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 ) ( 0.3390744 ) 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 ) ( 0.3390744 ) 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 ) ( 0.3390744 ) 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 0.2949205), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5898410), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2949205), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5898410), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2949205), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5898410), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2949205), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5898410), 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: 133503 G-vectors FFT dimensions: ( 75, 75, 54) Smooth grid: 72191 G-vectors FFT dimensions: ( 64, 64, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 518, 178) NL pseudopotentials 2.15 Mb ( 259, 544) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 3709) G-vector shells 0.01 Mb ( 1701) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.63 Mb ( 518, 712) Each subspace H/S matrix 0.48 Mb ( 178, 178) Each matrix 2.96 Mb ( 544, 2, 178) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 147.97814, renormalised to 148.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 55.7 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 21.6 secs total energy = -1434.94069591 Ry Harris-Foulkes estimate = -1436.79132039 Ry estimated scf accuracy < 2.29787950 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.2 total cpu time spent up to now is 45.1 secs total energy = -1430.18938827 Ry Harris-Foulkes estimate = -1443.40869073 Ry estimated scf accuracy < 71.70836702 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.0 total cpu time spent up to now is 66.2 secs total energy = -1436.40292982 Ry Harris-Foulkes estimate = -1436.47139917 Ry estimated scf accuracy < 0.40260332 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-04, avg # of iterations = 1.6 total cpu time spent up to now is 76.5 secs total energy = -1436.43022433 Ry Harris-Foulkes estimate = -1436.43585191 Ry estimated scf accuracy < 0.01242270 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.39E-06, avg # of iterations = 6.0 total cpu time spent up to now is 97.6 secs total energy = -1436.43535442 Ry Harris-Foulkes estimate = -1436.43615776 Ry estimated scf accuracy < 0.00479620 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-06, avg # of iterations = 1.2 total cpu time spent up to now is 107.6 secs total energy = -1436.43558611 Ry Harris-Foulkes estimate = -1436.43570086 Ry estimated scf accuracy < 0.00024966 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 4.0 total cpu time spent up to now is 122.9 secs total energy = -1436.43567172 Ry Harris-Foulkes estimate = -1436.43568815 Ry estimated scf accuracy < 0.00007353 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-08, avg # of iterations = 2.1 total cpu time spent up to now is 134.1 secs total energy = -1436.43567771 Ry Harris-Foulkes estimate = -1436.43567934 Ry estimated scf accuracy < 0.00000645 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-09, avg # of iterations = 3.2 total cpu time spent up to now is 147.1 secs total energy = -1436.43567879 Ry Harris-Foulkes estimate = -1436.43567880 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-11, avg # of iterations = 5.1 total cpu time spent up to now is 169.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9081 PWs) bands (ev): -52.6436 -52.6436 -52.6227 -52.6227 -52.6227 -52.6227 -52.6176 -52.6176 -52.6099 -52.6099 -52.6099 -52.6099 -51.9503 -51.9503 -51.9502 -51.9502 -51.8065 -51.8065 -51.8065 -51.8065 -25.5176 -25.5176 -25.5171 -25.5171 -25.4960 -25.4960 -25.4749 -25.4749 -25.4738 -25.4738 -25.4061 -25.4061 -24.9859 -24.9859 -24.9853 -24.9853 -24.7038 -24.7038 -24.6993 -24.6993 -16.9256 -16.9256 -16.8901 -16.8901 -16.8841 -16.8841 -16.8459 -16.8459 -16.8355 -16.8355 -16.8180 -16.8180 -16.7903 -16.7903 -16.7674 -16.7674 -16.7496 -16.7496 -16.7468 -16.7468 -16.6680 -16.6680 -16.6400 -16.6400 -16.6024 -16.6024 -16.5598 -16.5598 -16.3263 -16.3263 -16.2986 -16.2986 -16.0722 -16.0722 -16.0673 -16.0673 -15.5432 -15.5432 -15.5422 -15.5422 5.7506 5.7506 8.6948 8.6948 8.7748 8.7748 9.3414 9.3414 9.3842 9.3842 9.4541 9.4541 10.2500 10.2500 10.7539 10.7539 10.8056 10.8056 10.9727 10.9727 11.0305 11.0305 11.5802 11.5802 11.7358 11.7358 12.5220 12.5220 12.6471 12.6471 12.6794 12.6794 12.8263 12.8263 12.9038 12.9038 12.9540 12.9540 13.0812 13.0812 13.1356 13.1356 13.1638 13.1638 13.3690 13.3690 13.3971 13.3971 13.5940 13.5940 13.7428 13.7428 13.7496 13.7496 13.8783 13.8783 13.9445 13.9445 14.0122 14.0122 14.0224 14.0224 14.6077 14.6077 14.7596 14.7596 15.0867 15.0867 15.1312 15.1312 15.2948 15.2948 15.6598 15.6598 16.0030 16.0030 16.2392 16.2392 16.4427 16.4427 16.4488 16.4488 17.1065 17.1065 17.4243 17.4243 17.4770 17.4770 17.4817 17.4817 17.7384 17.7384 17.9075 17.9075 17.9204 17.9204 18.0052 18.0052 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 0.0045 0.0045 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2949 ( 9093 PWs) bands (ev): -52.6411 -52.6411 -52.6215 -52.6215 -52.6215 -52.6215 -52.6201 -52.6201 -52.6111 -52.6111 -52.6111 -52.6111 -51.9367 -51.9367 -51.9366 -51.9366 -51.8204 -51.8204 -51.8204 -51.8204 -25.5138 -25.5138 -25.5131 -25.5131 -25.4875 -25.4875 -25.4792 -25.4792 -25.4780 -25.4780 -25.4146 -25.4146 -24.9556 -24.9556 -24.9545 -24.9545 -24.7273 -24.7273 -24.7230 -24.7230 -16.9176 -16.9176 -16.9037 -16.9037 -16.8983 -16.8983 -16.8402 -16.8402 -16.8306 -16.8306 -16.7913 -16.7913 -16.7580 -16.7580 -16.7437 -16.7437 -16.6820 -16.6820 -16.6686 -16.6686 -16.6645 -16.6645 -16.6307 -16.6307 -16.6061 -16.6061 -16.5822 -16.5822 -16.3042 -16.3042 -16.2793 -16.2793 -16.0985 -16.0985 -16.0913 -16.0913 -15.6805 -15.6805 -15.6801 -15.6801 6.0307 6.0307 8.8259 8.8259 8.9158 8.9158 9.2196 9.2196 9.5583 9.5583 9.6224 9.6224 9.7217 9.7217 10.6561 10.6561 10.7843 10.7843 11.0508 11.0508 11.5459 11.5459 11.7134 11.7134 11.7320 11.7320 12.5079 12.5079 12.6902 12.6902 12.7057 12.7057 12.8013 12.8013 12.8576 12.8576 12.8963 12.8963 13.0210 13.0210 13.1637 13.1637 13.2593 13.2593 13.2596 13.2596 13.4999 13.4999 13.5260 13.5260 13.7157 13.7157 13.7634 13.7634 13.8390 13.8390 13.9661 13.9661 13.9926 13.9926 14.0710 14.0710 14.8818 14.8818 15.0055 15.0055 15.1320 15.1320 15.1558 15.1558 15.3548 15.3548 15.3682 15.3682 15.7201 15.7201 16.3572 16.3572 16.5137 16.5137 16.9917 16.9917 17.0343 17.0343 17.0692 17.0692 17.2658 17.2658 17.3588 17.3588 17.6333 17.6333 17.7973 17.7973 18.1007 18.1007 18.1579 18.1579 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 0.6395 0.6395 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5898 ( 9027 PWs) bands (ev): -52.6345 -52.6345 -52.6265 -52.6265 -52.6182 -52.6182 -52.6182 -52.6182 -52.6143 -52.6143 -52.6143 -52.6143 -51.9010 -51.9010 -51.9010 -51.9010 -51.8565 -51.8565 -51.8565 -51.8565 -25.5032 -25.5032 -25.5022 -25.5022 -25.4900 -25.4900 -25.4888 -25.4888 -25.4648 -25.4648 -25.4370 -25.4370 -24.8790 -24.8790 -24.8770 -24.8770 -24.7921 -24.7921 -24.7888 -24.7888 -16.9292 -16.9292 -16.9258 -16.9258 -16.8748 -16.8748 -16.8424 -16.8424 -16.8204 -16.8204 -16.7885 -16.7885 -16.7327 -16.7327 -16.6803 -16.6803 -16.6596 -16.6596 -16.6445 -16.6445 -16.6341 -16.6341 -16.6279 -16.6279 -16.3975 -16.3975 -16.3923 -16.3923 -16.2439 -16.2439 -16.2255 -16.2255 -16.1650 -16.1650 -16.1528 -16.1528 -16.0191 -16.0191 -16.0174 -16.0174 6.8091 6.8091 7.9367 7.9367 9.2107 9.2107 9.3077 9.3077 9.6973 9.6973 9.7608 9.7608 10.4347 10.4347 10.6218 10.6218 10.6400 10.6400 11.1117 11.1117 11.2746 11.2746 11.5559 11.5559 11.7847 11.7847 11.9442 11.9442 12.7207 12.7207 12.8749 12.8749 13.0738 13.0738 13.1941 13.1941 13.2578 13.2578 13.2887 13.2887 13.3516 13.3516 13.3828 13.3828 13.4018 13.4018 13.4110 13.4110 13.4486 13.4486 13.4529 13.4529 13.6554 13.6554 13.7646 13.7646 14.0411 14.0411 14.0459 14.0459 14.7196 14.7196 14.9339 14.9339 15.0933 15.0933 15.1293 15.1293 15.2458 15.2458 15.3265 15.3265 15.4669 15.4669 15.5962 15.5962 16.4744 16.4744 16.5303 16.5303 16.8358 16.8358 16.9932 16.9932 17.0639 17.0639 17.1659 17.1659 17.2738 17.2738 17.4127 17.4127 17.6344 17.6344 17.7214 17.7214 17.9338 17.9338 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 0.9971 0.9971 0.0028 0.0028 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 9069 PWs) bands (ev): -52.6435 -52.6435 -52.6228 -52.6228 -52.6227 -52.6227 -52.6175 -52.6175 -52.6099 -52.6099 -52.6099 -52.6099 -51.9502 -51.9502 -51.9502 -51.9502 -51.8065 -51.8065 -51.8065 -51.8065 -25.5178 -25.5178 -25.5173 -25.5173 -25.4959 -25.4959 -25.4750 -25.4750 -25.4740 -25.4740 -25.4052 -25.4052 -24.9859 -24.9859 -24.9853 -24.9853 -24.7032 -24.7032 -24.6999 -24.6999 -16.9287 -16.9287 -16.8878 -16.8878 -16.8817 -16.8817 -16.8466 -16.8466 -16.8445 -16.8445 -16.8169 -16.8169 -16.7910 -16.7910 -16.7747 -16.7747 -16.7624 -16.7624 -16.7299 -16.7299 -16.6533 -16.6533 -16.6308 -16.6308 -16.6040 -16.6040 -16.5636 -16.5636 -16.3237 -16.3237 -16.3074 -16.3074 -16.0719 -16.0719 -16.0681 -16.0681 -15.5430 -15.5430 -15.5425 -15.5425 6.0176 6.0176 7.8862 7.8862 8.5485 8.5485 9.0123 9.0123 9.5585 9.5585 10.0006 10.0006 10.3079 10.3079 10.7555 10.7555 10.9259 10.9259 11.0349 11.0349 11.3125 11.3125 11.8621 11.8621 11.9539 11.9539 12.0748 12.0748 12.5864 12.5864 12.6117 12.6117 12.6854 12.6854 12.8165 12.8165 12.9132 12.9132 13.0397 13.0397 13.1094 13.1094 13.3000 13.3000 13.5695 13.5695 13.6252 13.6252 13.7054 13.7054 13.8479 13.8479 13.8537 13.8537 13.9267 13.9267 13.9875 13.9875 14.0133 14.0133 14.1950 14.1950 14.6537 14.6537 14.6923 14.6923 14.8509 14.8509 15.0855 15.0855 15.1736 15.1736 15.4772 15.4772 16.0359 16.0359 16.2852 16.2852 16.3848 16.3848 16.6068 16.6068 17.0433 17.0433 17.1877 17.1877 17.2900 17.2900 17.3455 17.3455 17.4660 17.4660 17.6227 17.6227 17.8445 17.8445 18.2183 18.2183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2949 ( 9052 PWs) bands (ev): -52.6410 -52.6410 -52.6215 -52.6215 -52.6215 -52.6215 -52.6200 -52.6200 -52.6111 -52.6111 -52.6111 -52.6111 -51.9367 -51.9367 -51.9366 -51.9366 -51.8204 -51.8204 -51.8203 -51.8203 -25.5138 -25.5138 -25.5132 -25.5132 -25.4873 -25.4873 -25.4792 -25.4792 -25.4781 -25.4781 -25.4139 -25.4139 -24.9553 -24.9553 -24.9544 -24.9544 -24.7267 -24.7267 -24.7236 -24.7236 -16.9206 -16.9206 -16.9036 -16.9036 -16.8967 -16.8967 -16.8380 -16.8380 -16.8335 -16.8335 -16.7917 -16.7917 -16.7564 -16.7564 -16.7460 -16.7460 -16.6853 -16.6853 -16.6806 -16.6806 -16.6516 -16.6516 -16.6174 -16.6174 -16.6050 -16.6050 -16.5852 -16.5852 -16.3018 -16.3018 -16.2863 -16.2863 -16.0976 -16.0976 -16.0921 -16.0921 -15.6804 -15.6804 -15.6802 -15.6802 6.2910 6.2910 8.1054 8.1054 8.6850 8.6850 9.2433 9.2433 9.3522 9.3522 9.7426 9.7426 10.1838 10.1838 10.6068 10.6068 10.6533 10.6533 11.3284 11.3284 11.5074 11.5074 11.9328 11.9328 12.0693 12.0693 12.3517 12.3517 12.3989 12.3989 12.5120 12.5120 12.9246 12.9246 12.9579 12.9579 13.0087 13.0087 13.0921 13.0921 13.1537 13.1537 13.3201 13.3201 13.4692 13.4692 13.6231 13.6231 13.7284 13.7284 13.7551 13.7551 13.9061 13.9061 13.9506 13.9506 13.9877 13.9877 14.0415 14.0415 14.1829 14.1829 14.7509 14.7509 14.7978 14.7978 14.9524 14.9524 15.1272 15.1272 15.2541 15.2541 15.5268 15.5268 15.7487 15.7487 16.0826 16.0826 16.3962 16.3962 16.8352 16.8352 16.9326 16.9326 17.0004 17.0004 17.1031 17.1031 17.2929 17.2929 17.5628 17.5628 17.6336 17.6336 17.9463 17.9463 18.0631 18.0631 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 0.9888 0.9888 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5898 ( 9012 PWs) bands (ev): -52.6345 -52.6345 -52.6265 -52.6265 -52.6183 -52.6183 -52.6183 -52.6183 -52.6143 -52.6143 -52.6143 -52.6143 -51.9009 -51.9009 -51.9009 -51.9009 -51.8566 -51.8566 -51.8565 -51.8565 -25.5032 -25.5032 -25.5024 -25.5024 -25.4901 -25.4901 -25.4890 -25.4890 -25.4646 -25.4646 -25.4366 -25.4366 -24.8789 -24.8789 -24.8773 -24.8773 -24.7916 -24.7916 -24.7891 -24.7891 -16.9301 -16.9301 -16.9259 -16.9259 -16.8745 -16.8745 -16.8431 -16.8431 -16.8164 -16.8164 -16.7828 -16.7828 -16.7352 -16.7352 -16.6837 -16.6837 -16.6640 -16.6640 -16.6437 -16.6437 -16.6362 -16.6362 -16.6264 -16.6264 -16.3958 -16.3958 -16.3915 -16.3915 -16.2416 -16.2416 -16.2289 -16.2289 -16.1634 -16.1634 -16.1544 -16.1544 -16.0185 -16.0185 -16.0171 -16.0171 7.0486 7.0486 8.1383 8.1383 8.6795 8.6795 9.0978 9.0978 9.4264 9.4264 9.5567 9.5567 10.1764 10.1764 10.5381 10.5381 10.8920 10.8920 10.9782 10.9782 11.7125 11.7125 11.8501 11.8501 12.0017 12.0017 12.1552 12.1552 12.8838 12.8838 12.9491 12.9491 13.0275 13.0275 13.0826 13.0826 13.1375 13.1375 13.1595 13.1595 13.2605 13.2605 13.4334 13.4334 13.4987 13.4987 13.5758 13.5758 13.6816 13.6816 13.7569 13.7569 13.7968 13.7968 13.9509 13.9509 14.1392 14.1392 14.1662 14.1662 14.8209 14.8209 14.8765 14.8765 14.9782 14.9782 15.1689 15.1689 15.2299 15.2299 15.3119 15.3119 15.5375 15.5375 15.5966 15.5966 16.0968 16.0968 16.1924 16.1924 16.5694 16.5694 16.6048 16.6048 16.8359 16.8359 16.9471 16.9471 17.0150 17.0150 17.1216 17.1216 17.3293 17.3293 17.5996 17.5996 17.6850 17.6850 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 0.9299 0.9299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9030 PWs) bands (ev): -52.6434 -52.6434 -52.6228 -52.6228 -52.6227 -52.6227 -52.6175 -52.6175 -52.6099 -52.6099 -52.6099 -52.6099 -51.9502 -51.9502 -51.9502 -51.9502 -51.8064 -51.8064 -51.8064 -51.8064 -25.5178 -25.5178 -25.5173 -25.5173 -25.4959 -25.4959 -25.4750 -25.4750 -25.4739 -25.4739 -25.4045 -25.4045 -24.9855 -24.9855 -24.9853 -24.9853 -24.7024 -24.7024 -24.7007 -24.7007 -16.9319 -16.9319 -16.8815 -16.8815 -16.8796 -16.8796 -16.8609 -16.8609 -16.8430 -16.8430 -16.8040 -16.8040 -16.8036 -16.8036 -16.7874 -16.7874 -16.7580 -16.7580 -16.7230 -16.7230 -16.6393 -16.6393 -16.6211 -16.6211 -16.6059 -16.6059 -16.5680 -16.5680 -16.3197 -16.3197 -16.3185 -16.3185 -16.0709 -16.0709 -16.0692 -16.0692 -15.5429 -15.5429 -15.5428 -15.5428 6.6158 6.6158 6.9828 6.9828 8.4205 8.4205 8.7622 8.7622 9.5577 9.5577 10.2066 10.2066 10.6827 10.6827 10.8448 10.8448 11.1637 11.1637 11.1653 11.1653 11.3394 11.3394 11.4949 11.4949 11.8778 11.8778 12.3172 12.3172 12.5180 12.5180 12.6608 12.6608 12.6671 12.6671 12.7661 12.7661 12.9044 12.9044 12.9809 12.9809 13.3671 13.3671 13.4319 13.4319 13.4933 13.4933 13.5663 13.5663 13.7392 13.7392 13.7760 13.7760 13.9215 13.9215 13.9489 13.9489 13.9826 13.9826 14.2716 14.2716 14.2844 14.2844 14.6203 14.6203 14.7389 14.7389 14.8769 14.8769 14.9916 14.9916 15.1156 15.1156 15.5230 15.5230 15.7750 15.7750 16.4646 16.4646 16.5137 16.5137 16.7588 16.7588 16.8006 16.8006 16.8518 16.8518 16.9452 16.9452 17.2127 17.2127 17.5492 17.5492 17.7750 17.7750 17.9588 17.9588 17.9701 17.9701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8317 0.8317 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2949 ( 9028 PWs) bands (ev): -52.6409 -52.6409 -52.6216 -52.6216 -52.6215 -52.6215 -52.6199 -52.6199 -52.6111 -52.6111 -52.6111 -52.6111 -51.9366 -51.9366 -51.9366 -51.9366 -51.8204 -51.8204 -51.8203 -51.8203 -25.5138 -25.5138 -25.5133 -25.5133 -25.4871 -25.4871 -25.4793 -25.4793 -25.4782 -25.4782 -25.4134 -25.4134 -24.9549 -24.9549 -24.9547 -24.9547 -24.7259 -24.7259 -24.7245 -24.7245 -16.9236 -16.9236 -16.9033 -16.9033 -16.8949 -16.8949 -16.8370 -16.8370 -16.8354 -16.8354 -16.7916 -16.7916 -16.7577 -16.7577 -16.7473 -16.7473 -16.6898 -16.6898 -16.6815 -16.6815 -16.6443 -16.6443 -16.6120 -16.6120 -16.5989 -16.5989 -16.5886 -16.5886 -16.2992 -16.2992 -16.2938 -16.2938 -16.0965 -16.0965 -16.0934 -16.0934 -15.6805 -15.6805 -15.6799 -15.6799 6.8715 6.8715 7.2348 7.2348 8.5584 8.5584 9.0142 9.0142 9.4925 9.4925 9.8044 9.8044 10.1347 10.1347 10.5369 10.5369 11.1841 11.1841 11.4184 11.4184 11.5847 11.5847 11.6736 11.6736 12.0551 12.0551 12.2819 12.2819 12.4085 12.4085 12.8064 12.8064 12.8443 12.8443 12.9138 12.9138 12.9519 12.9519 13.1571 13.1571 13.3091 13.3091 13.3511 13.3511 13.5954 13.5954 13.6090 13.6090 13.9058 13.9058 13.9837 13.9837 14.0045 14.0045 14.0302 14.0302 14.0472 14.0472 14.3121 14.3121 14.3507 14.3507 14.6299 14.6299 14.7215 14.7215 14.7585 14.7585 14.9262 14.9262 15.2301 15.2301 15.4829 15.4829 15.6608 15.6608 16.1930 16.1930 16.4742 16.4742 16.5567 16.5567 16.6840 16.6840 16.7627 16.7627 16.8829 16.8829 17.2725 17.2725 17.4092 17.4092 17.5451 17.5451 17.7292 17.7292 18.0087 18.0087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5898 ( 9020 PWs) bands (ev): -52.6345 -52.6345 -52.6264 -52.6264 -52.6183 -52.6183 -52.6183 -52.6183 -52.6143 -52.6143 -52.6143 -52.6143 -51.9009 -51.9009 -51.9009 -51.9009 -51.8566 -51.8566 -51.8565 -51.8565 -25.5034 -25.5034 -25.5026 -25.5026 -25.4902 -25.4902 -25.4892 -25.4892 -25.4643 -25.4643 -25.4362 -25.4362 -24.8785 -24.8785 -24.8778 -24.8778 -24.7910 -24.7910 -24.7898 -24.7898 -16.9312 -16.9312 -16.9260 -16.9260 -16.8742 -16.8742 -16.8435 -16.8435 -16.8123 -16.8123 -16.7770 -16.7770 -16.7382 -16.7382 -16.6872 -16.6872 -16.6677 -16.6677 -16.6440 -16.6440 -16.6383 -16.6383 -16.6247 -16.6247 -16.3946 -16.3946 -16.3901 -16.3901 -16.2392 -16.2392 -16.2326 -16.2326 -16.1616 -16.1616 -16.1563 -16.1563 -16.0182 -16.0182 -16.0169 -16.0169 7.5786 7.5786 7.9115 7.9115 8.6118 8.6118 8.7545 8.7545 9.0412 9.0412 9.4255 9.4255 9.9478 9.9478 10.5265 10.5265 10.9146 10.9146 11.1980 11.1980 11.9163 11.9163 11.9614 11.9614 12.2454 12.2454 12.5559 12.5559 12.5989 12.5989 12.7619 12.7619 13.0249 13.0249 13.0999 13.0999 13.1414 13.1414 13.2397 13.2397 13.3903 13.3903 13.4745 13.4745 13.6212 13.6212 13.7169 13.7169 13.8695 13.8695 13.9067 13.9067 14.0510 14.0510 14.2848 14.2848 14.4554 14.4554 14.5118 14.5118 14.5918 14.5918 14.6393 14.6393 14.9728 14.9728 15.0333 15.0333 15.1754 15.1754 15.3331 15.3331 15.5695 15.5695 15.6156 15.6156 15.7162 15.7162 16.1004 16.1004 16.2512 16.2512 16.3397 16.3397 16.4584 16.4584 16.7835 16.7835 16.8522 16.8522 16.9336 16.9336 16.9999 16.9999 17.2769 17.2769 17.5779 17.5779 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 0.9518 0.9518 0.1878 0.1878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9045 PWs) bands (ev): -52.6434 -52.6434 -52.6228 -52.6228 -52.6228 -52.6228 -52.6175 -52.6175 -52.6099 -52.6099 -52.6099 -52.6099 -51.9502 -51.9502 -51.9502 -51.9502 -51.8064 -51.8064 -51.8064 -51.8064 -25.5178 -25.5178 -25.5174 -25.5174 -25.4959 -25.4959 -25.4750 -25.4750 -25.4741 -25.4741 -25.4045 -25.4045 -24.9856 -24.9856 -24.9854 -24.9854 -24.7024 -24.7024 -24.7008 -24.7008 -16.9317 -16.9317 -16.8838 -16.8838 -16.8783 -16.8783 -16.8593 -16.8593 -16.8430 -16.8430 -16.8111 -16.8111 -16.7966 -16.7966 -16.7892 -16.7892 -16.7570 -16.7570 -16.7232 -16.7232 -16.6391 -16.6391 -16.6211 -16.6211 -16.6059 -16.6059 -16.5682 -16.5682 -16.3221 -16.3221 -16.3162 -16.3162 -16.0709 -16.0709 -16.0692 -16.0692 -15.5432 -15.5432 -15.5427 -15.5427 6.5084 6.5084 7.3088 7.3088 7.8814 7.8814 9.0090 9.0090 9.9154 9.9154 10.2499 10.2499 10.4652 10.4652 10.5683 10.5683 11.1230 11.1230 11.2008 11.2008 11.5071 11.5071 11.5584 11.5584 12.0423 12.0423 12.0691 12.0691 12.3642 12.3642 12.5331 12.5331 12.5818 12.5818 13.0064 13.0064 13.0612 13.0612 13.1633 13.1633 13.2342 13.2342 13.4101 13.4101 13.5371 13.5371 13.5890 13.5890 13.6812 13.6812 13.8052 13.8052 13.8176 13.8176 13.9115 13.9115 13.9664 13.9664 14.2685 14.2685 14.3929 14.3929 14.5777 14.5777 14.6783 14.6783 14.9146 14.9146 14.9563 14.9563 15.2797 15.2797 15.6120 15.6120 15.7558 15.7558 16.1547 16.1547 16.2126 16.2126 16.7074 16.7074 17.0057 17.0057 17.0947 17.0947 17.1530 17.1530 17.4147 17.4147 17.5435 17.5435 17.7074 17.7074 17.8527 17.8527 18.2001 18.2001 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 0.9993 0.9993 0.9851 0.9851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2949 ( 9031 PWs) bands (ev): -52.6409 -52.6409 -52.6215 -52.6215 -52.6215 -52.6215 -52.6199 -52.6199 -52.6111 -52.6111 -52.6111 -52.6111 -51.9366 -51.9366 -51.9366 -51.9366 -51.8203 -51.8203 -51.8203 -51.8203 -25.5139 -25.5139 -25.5133 -25.5133 -25.4871 -25.4871 -25.4792 -25.4792 -25.4783 -25.4783 -25.4134 -25.4134 -24.9550 -24.9550 -24.9546 -24.9546 -24.7259 -24.7259 -24.7245 -24.7245 -16.9234 -16.9234 -16.9035 -16.9035 -16.8952 -16.8952 -16.8366 -16.8366 -16.8356 -16.8356 -16.7916 -16.7916 -16.7578 -16.7578 -16.7475 -16.7475 -16.6907 -16.6907 -16.6802 -16.6802 -16.6438 -16.6438 -16.6128 -16.6128 -16.5988 -16.5988 -16.5886 -16.5886 -16.3002 -16.3002 -16.2928 -16.2928 -16.0966 -16.0966 -16.0932 -16.0932 -15.6805 -15.6805 -15.6800 -15.6800 6.7686 6.7686 7.5461 7.5461 8.0998 8.0998 9.1141 9.1141 9.7133 9.7133 9.8685 9.8685 10.2385 10.2385 10.4641 10.4641 11.0883 11.0883 11.1551 11.1551 11.5518 11.5518 11.8579 11.8579 12.0785 12.0785 12.2184 12.2184 12.3754 12.3754 12.7946 12.7946 12.8387 12.8387 13.0082 13.0082 13.1214 13.1214 13.2158 13.2158 13.2671 13.2671 13.3186 13.3186 13.4755 13.4755 13.6716 13.6716 13.8495 13.8495 13.9578 13.9578 13.9974 13.9974 14.0317 14.0317 14.1526 14.1526 14.2743 14.2743 14.4003 14.4003 14.4652 14.4652 14.6822 14.6822 14.8010 14.8010 14.8835 14.8835 15.2255 15.2255 15.5016 15.5016 15.7775 15.7775 16.2248 16.2248 16.2912 16.2912 16.6408 16.6408 16.7219 16.7219 16.8898 16.8898 16.9506 16.9506 17.3312 17.3312 17.4386 17.4386 17.5076 17.5076 17.7380 17.7380 17.8793 17.8793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5898 ( 9022 PWs) bands (ev): -52.6345 -52.6345 -52.6264 -52.6264 -52.6183 -52.6183 -52.6183 -52.6183 -52.6143 -52.6143 -52.6143 -52.6143 -51.9010 -51.9010 -51.9009 -51.9009 -51.8565 -51.8565 -51.8565 -51.8565 -25.5034 -25.5034 -25.5026 -25.5026 -25.4902 -25.4902 -25.4893 -25.4893 -25.4644 -25.4644 -25.4362 -25.4362 -24.8785 -24.8785 -24.8778 -24.8778 -24.7909 -24.7909 -24.7899 -24.7899 -16.9310 -16.9310 -16.9261 -16.9261 -16.8741 -16.8741 -16.8436 -16.8436 -16.8123 -16.8123 -16.7770 -16.7770 -16.7381 -16.7381 -16.6869 -16.6869 -16.6679 -16.6679 -16.6443 -16.6443 -16.6383 -16.6383 -16.6247 -16.6247 -16.3945 -16.3945 -16.3901 -16.3901 -16.2397 -16.2397 -16.2323 -16.2323 -16.1618 -16.1618 -16.1561 -16.1561 -16.0182 -16.0182 -16.0169 -16.0169 7.4853 7.4853 8.1868 8.1868 8.5011 8.5011 8.6649 8.6649 9.0822 9.0822 9.2276 9.2276 10.1093 10.1093 10.7789 10.7789 10.8130 10.8130 11.2537 11.2537 11.5160 11.5160 11.9529 11.9529 12.3044 12.3044 12.5807 12.5807 12.6565 12.6565 12.9490 12.9490 12.9812 12.9812 13.0632 13.0632 13.1897 13.1897 13.2647 13.2647 13.3149 13.3149 13.4615 13.4615 13.6888 13.6888 13.7541 13.7541 13.8941 13.8941 13.9612 13.9612 14.0912 14.0912 14.1447 14.1447 14.2615 14.2615 14.4666 14.4666 14.6681 14.6681 14.7751 14.7751 14.8605 14.8605 14.9769 14.9769 15.0685 15.0685 15.2216 15.2216 15.5144 15.5144 15.6532 15.6532 16.0369 16.0369 16.1725 16.1725 16.3006 16.3006 16.5516 16.5516 16.6283 16.6283 16.6575 16.6575 16.7306 16.7306 16.9339 16.9339 17.1341 17.1341 17.1831 17.1831 17.4711 17.4711 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 0.9355 0.9355 0.0170 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15.0133 ev ! total energy = -1436.43567883 Ry Harris-Foulkes estimate = -1436.43567883 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -272.55468446 Ry hartree contribution = 196.93859885 Ry xc contribution = -424.17377065 Ry ewald contribution = -936.64543871 Ry smearing contrib. (-TS) = -0.00038387 Ry convergence has been achieved in 10 iterations Writing output data file Ta5Al3.save init_run : 5.56s CPU 5.85s WALL ( 1 calls) electrons : 157.89s CPU 160.50s WALL ( 1 calls) Called by init_run: wfcinit : 4.94s CPU 5.15s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 139.74s CPU 141.00s WALL ( 10 calls) sum_band : 15.83s CPU 16.46s WALL ( 10 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.08s WALL ( 11 calls) newd : 2.32s CPU 3.06s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.30s WALL ( 252 calls) cegterg : 133.70s CPU 134.85s WALL ( 120 calls) Called by sum_band: sum_band:bec : 2.47s CPU 2.48s WALL ( 120 calls) addusdens : 0.74s CPU 1.29s WALL ( 10 calls) Called by *egterg: h_psi : 70.82s CPU 71.34s WALL ( 560 calls) s_psi : 13.80s CPU 13.80s WALL ( 560 calls) g_psi : 0.10s CPU 0.12s WALL ( 428 calls) cdiaghg : 37.88s CPU 38.45s WALL ( 548 calls) cegterg:over : 5.83s CPU 5.78s WALL ( 428 calls) cegterg:upda : 5.03s CPU 5.00s WALL ( 428 calls) cegterg:last : 1.64s CPU 1.62s WALL ( 120 calls) cdiaghg:chol : 2.49s CPU 2.58s WALL ( 548 calls) cdiaghg:inve : 1.94s CPU 1.98s WALL ( 548 calls) cdiaghg:para : 3.70s CPU 3.72s WALL ( 1096 calls) Called by h_psi: h_psi:vloc : 51.50s CPU 51.93s WALL ( 560 calls) h_psi:vnl : 19.12s CPU 19.17s WALL ( 560 calls) add_vuspsi : 10.58s CPU 10.64s WALL ( 560 calls) General routines calbec : 11.42s CPU 11.42s WALL ( 680 calls) fft : 0.22s CPU 0.20s WALL ( 325 calls) ffts : 0.03s CPU 0.03s WALL ( 84 calls) fftw : 57.00s CPU 57.28s WALL ( 289952 calls) interpolate : 0.08s CPU 0.08s WALL ( 84 calls) Parallel routines fft_scatter : 17.18s CPU 17.45s WALL ( 290361 calls) PWSCF : 2m48.18s CPU 2m55.84s WALL This run was terminated on: 19:18: 1 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=