Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:46:17 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 50 33 9 1726 929 135 Max 51 34 10 1731 946 140 Sum 3643 2407 673 124437 67367 9861 bravais-lattice index = 14 lattice parameter (alat) = 14.1238 a.u. unit-cell volume = 1706.0931 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 154.00 number of Kohn-Sham states= 184 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)= 14.123812 celldm(2)= 1.000000 celldm(3)= 0.699224 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 0.699224 ) 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 1.430157 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Si 4.00 28.08550 Si( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3496120 ) 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 ) ( 0.3496120 ) 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 ) ( 0.3496120 ) 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 ) ( 0.3496120 ) 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 ) ( 0.3496120 ) 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 ) ( 0.3496120 ) 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 ) ( 0.3496120 ) 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 ) ( 0.3496120 ) 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 ) ( 0.3496120 ) 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 ) ( 0.3496120 ) 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 ) ( 0.3496120 ) 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 ) ( 0.3496120 ) 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 0.2860314), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5720628), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2860314), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5720628), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2860314), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5720628), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2860314), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5720628), 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: 124437 G-vectors FFT dimensions: ( 75, 75, 54) Smooth grid: 67367 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 240, 184) NL pseudopotentials 1.00 Mb ( 120, 544) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1731) G-vector shells 0.01 Mb ( 855) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.70 Mb ( 240, 736) Each subspace H/S matrix 0.23 Mb ( 122, 122) Each matrix 3.05 Mb ( 544, 2, 184) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 153.98842, renormalised to 154.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 53.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.63E-04, avg # of iterations = 1.8 total cpu time spent up to now is 25.2 secs total energy = -1474.54638966 Ry Harris-Foulkes estimate = -1475.45404843 Ry estimated scf accuracy < 1.20419817 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-04, avg # of iterations = 4.8 total cpu time spent up to now is 42.1 secs total energy = -1472.83946076 Ry Harris-Foulkes estimate = -1477.05451394 Ry estimated scf accuracy < 18.59662367 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-04, avg # of iterations = 5.6 total cpu time spent up to now is 58.8 secs total energy = -1475.10786467 Ry Harris-Foulkes estimate = -1475.24964065 Ry estimated scf accuracy < 0.59965982 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-04, avg # of iterations = 2.2 total cpu time spent up to now is 68.0 secs total energy = -1475.16614329 Ry Harris-Foulkes estimate = -1475.17527804 Ry estimated scf accuracy < 0.02498206 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-05, avg # of iterations = 7.0 total cpu time spent up to now is 84.4 secs total energy = -1475.17264738 Ry Harris-Foulkes estimate = -1475.17351946 Ry estimated scf accuracy < 0.00202715 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 2.6 total cpu time spent up to now is 94.8 secs total energy = -1475.17302621 Ry Harris-Foulkes estimate = -1475.17310727 Ry estimated scf accuracy < 0.00021716 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 2.1 total cpu time spent up to now is 104.4 secs total energy = -1475.17306444 Ry Harris-Foulkes estimate = -1475.17306756 Ry estimated scf accuracy < 0.00000791 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 116.2 secs total energy = -1475.17306641 Ry Harris-Foulkes estimate = -1475.17306671 Ry estimated scf accuracy < 0.00000107 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-10, avg # of iterations = 2.6 total cpu time spent up to now is 126.0 secs total energy = -1475.17306656 Ry Harris-Foulkes estimate = -1475.17306657 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-12, avg # of iterations = 4.5 total cpu time spent up to now is 140.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8427 PWs) bands (ev): -50.4805 -50.4805 -50.4665 -50.4665 -50.4665 -50.4665 -50.4573 -50.4573 -50.4554 -50.4554 -50.4554 -50.4554 -50.1263 -50.1263 -50.1255 -50.1255 -49.9757 -49.9757 -49.9755 -49.9755 -23.3887 -23.3887 -23.3879 -23.3879 -23.3825 -23.3825 -23.3539 -23.3539 -23.3477 -23.3477 -23.3113 -23.3113 -23.1852 -23.1852 -23.1834 -23.1834 -22.8955 -22.8955 -22.8792 -22.8792 -15.0434 -15.0434 -15.0374 -15.0374 -14.8585 -14.8585 -14.8138 -14.8138 -14.7823 -14.7823 -14.7586 -14.7586 -14.7449 -14.7449 -14.7188 -14.7188 -14.6965 -14.6965 -14.6961 -14.6961 -14.6883 -14.6883 -14.6328 -14.6328 -14.5750 -14.5750 -14.5065 -14.5065 -14.4556 -14.4556 -14.3828 -14.3828 -14.2630 -14.2630 -14.2524 -14.2524 -13.7197 -13.7197 -13.7152 -13.7152 5.5877 5.5877 8.0780 8.0780 8.1200 8.1200 8.8439 8.8439 8.8444 8.8444 9.3228 9.3228 10.3107 10.3107 11.3940 11.3940 11.6524 11.6524 11.7493 11.7493 12.1827 12.1827 12.2109 12.2109 12.3309 12.3309 12.9832 12.9832 13.1352 13.1352 13.6102 13.6102 13.6193 13.6193 14.1430 14.1430 14.2059 14.2059 14.3802 14.3802 14.5458 14.5458 14.5636 14.5636 14.5795 14.5795 14.6017 14.6017 14.6723 14.6723 14.7438 14.7438 14.8674 14.8674 15.1758 15.1758 15.2298 15.2298 15.2951 15.2951 15.3829 15.3829 15.6831 15.6831 16.4738 16.4738 16.5742 16.5742 16.9316 16.9316 16.9902 16.9902 17.2561 17.2561 17.2739 17.2739 17.5508 17.5508 17.7722 17.7722 18.2073 18.2073 18.9454 18.9454 19.2888 19.2888 19.3398 19.3398 19.3637 19.3637 19.7251 19.7251 19.7661 19.7661 20.0672 20.0672 20.0697 20.0697 20.3429 20.3429 20.4523 20.4523 20.5593 20.5593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0272 0.0272 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2860 ( 8379 PWs) bands (ev): -50.4783 -50.4783 -50.4654 -50.4654 -50.4654 -50.4654 -50.4594 -50.4594 -50.4564 -50.4564 -50.4564 -50.4564 -50.1121 -50.1121 -50.1113 -50.1113 -49.9902 -49.9902 -49.9900 -49.9900 -23.3854 -23.3854 -23.3840 -23.3840 -23.3763 -23.3763 -23.3573 -23.3573 -23.3515 -23.3515 -23.3185 -23.3185 -23.1534 -23.1534 -23.1498 -23.1498 -22.9194 -22.9194 -22.9039 -22.9039 -14.9590 -14.9590 -14.9515 -14.9515 -14.8440 -14.8440 -14.8107 -14.8107 -14.7937 -14.7937 -14.7599 -14.7599 -14.7484 -14.7484 -14.7059 -14.7059 -14.6926 -14.6926 -14.6872 -14.6872 -14.6448 -14.6448 -14.6247 -14.6247 -14.5687 -14.5687 -14.5282 -14.5282 -14.4455 -14.4455 -14.3799 -14.3799 -14.2893 -14.2893 -14.2723 -14.2723 -13.8624 -13.8624 -13.8559 -13.8559 5.8506 5.8506 8.2062 8.2062 8.2518 8.2518 8.7027 8.7027 8.9139 8.9139 8.9146 8.9146 10.6572 10.6572 11.3466 11.3466 11.5218 11.5218 11.9625 11.9625 12.1361 12.1361 12.3165 12.3165 12.5231 12.5231 13.3132 13.3132 13.3880 13.3880 13.6174 13.6174 13.6638 13.6638 13.6841 13.6841 14.2397 14.2397 14.2615 14.2615 14.3194 14.3194 14.4554 14.4554 14.4809 14.4809 14.5104 14.5104 14.6168 14.6168 14.6746 14.6746 14.7759 14.7759 15.2579 15.2579 15.2965 15.2965 15.3352 15.3352 15.6508 15.6508 16.0536 16.0536 16.4659 16.4659 16.5648 16.5648 16.8053 16.8053 16.8755 16.8755 17.0309 17.0309 17.3623 17.3623 17.7569 17.7569 17.9111 17.9111 18.7733 18.7733 18.8872 18.8872 18.9414 18.9414 19.0666 19.0666 19.2107 19.2107 19.4606 19.4606 19.4756 19.4756 19.8944 19.8944 20.0163 20.0163 20.0748 20.0748 20.2349 20.2349 20.5523 20.5523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5721 ( 8403 PWs) bands (ev): -50.4724 -50.4724 -50.4652 -50.4652 -50.4627 -50.4627 -50.4627 -50.4627 -50.4593 -50.4593 -50.4593 -50.4593 -50.0746 -50.0746 -50.0742 -50.0742 -50.0281 -50.0281 -50.0281 -50.0281 -23.3771 -23.3771 -23.3743 -23.3743 -23.3664 -23.3664 -23.3618 -23.3618 -23.3591 -23.3591 -23.3370 -23.3370 -23.0751 -23.0751 -23.0671 -23.0671 -22.9854 -22.9854 -22.9732 -22.9732 -14.8533 -14.8533 -14.8433 -14.8433 -14.8065 -14.8065 -14.8031 -14.8031 -14.7915 -14.7915 -14.7680 -14.7680 -14.6758 -14.6758 -14.6377 -14.6377 -14.6370 -14.6370 -14.6158 -14.6158 -14.6021 -14.6021 -14.5816 -14.5816 -14.5774 -14.5774 -14.5176 -14.5176 -14.4105 -14.4105 -14.3645 -14.3645 -14.3497 -14.3497 -14.3210 -14.3210 -14.2111 -14.2111 -14.1954 -14.1954 6.5765 6.5765 7.6061 7.6061 8.5446 8.5446 8.5879 8.5879 8.8831 8.8831 8.9013 8.9013 11.2232 11.2232 11.4519 11.4519 11.4739 11.4739 11.7777 11.7777 11.9451 11.9451 12.5953 12.5953 12.9685 12.9685 13.2506 13.2506 13.6471 13.6471 13.6483 13.6483 13.6813 13.6813 13.6874 13.6874 13.9289 13.9289 14.0555 14.0555 14.2332 14.2332 14.2452 14.2452 14.3612 14.3612 14.3664 14.3664 14.6654 14.6654 14.8714 14.8714 14.9424 14.9424 15.1003 15.1003 15.1720 15.1720 15.1916 15.1916 16.4610 16.4610 16.4627 16.4627 16.5728 16.5728 16.6442 16.6442 16.7272 16.7272 16.9213 16.9213 16.9295 16.9295 17.3620 17.3620 18.2222 18.2222 18.2289 18.2289 18.7824 18.7824 18.8335 18.8335 18.8484 18.8484 18.8926 18.8926 18.9607 18.9607 19.1452 19.1452 19.2933 19.2933 19.6019 19.6019 19.7282 19.7282 19.7341 19.7341 19.9489 19.9489 19.9678 19.9678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8412 PWs) bands (ev): -50.4801 -50.4801 -50.4669 -50.4669 -50.4665 -50.4665 -50.4573 -50.4573 -50.4556 -50.4556 -50.4554 -50.4554 -50.1262 -50.1262 -50.1256 -50.1256 -49.9758 -49.9758 -49.9755 -49.9755 -23.3897 -23.3897 -23.3885 -23.3885 -23.3827 -23.3827 -23.3549 -23.3549 -23.3485 -23.3485 -23.3070 -23.3070 -23.1848 -23.1848 -23.1839 -23.1839 -22.8936 -22.8936 -22.8815 -22.8815 -15.0434 -15.0434 -15.0374 -15.0374 -14.8872 -14.8872 -14.8186 -14.8186 -14.7858 -14.7858 -14.7502 -14.7502 -14.7334 -14.7334 -14.7200 -14.7200 -14.7101 -14.7101 -14.6857 -14.6857 -14.6519 -14.6519 -14.6150 -14.6150 -14.5773 -14.5773 -14.5192 -14.5192 -14.4409 -14.4409 -14.4084 -14.4084 -14.2645 -14.2645 -14.2569 -14.2569 -13.7198 -13.7198 -13.7156 -13.7156 5.8572 5.8572 7.6192 7.6192 7.9495 7.9495 8.6262 8.6262 8.8695 8.8695 9.4696 9.4696 10.5547 10.5547 11.4839 11.4839 11.5382 11.5382 11.8340 11.8340 12.3548 12.3548 12.5157 12.5157 12.6052 12.6052 12.7437 12.7437 13.0952 13.0952 13.4357 13.4357 13.5455 13.5455 13.8600 13.8600 14.1802 14.1802 14.4187 14.4187 14.5517 14.5517 14.6979 14.6979 14.7451 14.7451 14.7976 14.7976 14.8093 14.8093 14.9466 14.9466 15.0153 15.0153 15.0737 15.0737 15.1547 15.1547 15.2359 15.2359 15.3169 15.3169 15.3771 15.3771 16.2801 16.2801 16.7775 16.7775 16.7952 16.7952 17.0301 17.0301 17.2587 17.2587 17.4117 17.4117 17.6478 17.6478 17.7607 17.7607 18.2460 18.2460 18.7464 18.7464 19.0506 19.0506 19.1082 19.1082 19.3279 19.3279 19.4211 19.4211 19.5024 19.5024 19.9511 19.9511 20.2387 20.2387 20.2710 20.2710 20.4943 20.4943 20.5301 20.5301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0226 0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2860 ( 8405 PWs) bands (ev): -50.4778 -50.4778 -50.4657 -50.4657 -50.4655 -50.4655 -50.4594 -50.4594 -50.4566 -50.4566 -50.4565 -50.4565 -50.1120 -50.1120 -50.1114 -50.1114 -49.9903 -49.9903 -49.9901 -49.9901 -23.3864 -23.3864 -23.3853 -23.3853 -23.3758 -23.3758 -23.3584 -23.3584 -23.3526 -23.3526 -23.3143 -23.3143 -23.1531 -23.1531 -23.1504 -23.1504 -22.9176 -22.9176 -22.9062 -22.9062 -14.9583 -14.9583 -14.9493 -14.9493 -14.8754 -14.8754 -14.8001 -14.8001 -14.7750 -14.7750 -14.7584 -14.7584 -14.7491 -14.7491 -14.7261 -14.7261 -14.7041 -14.7041 -14.6616 -14.6616 -14.6393 -14.6393 -14.6067 -14.6067 -14.5690 -14.5690 -14.5369 -14.5369 -14.4345 -14.4345 -14.3988 -14.3988 -14.2901 -14.2901 -14.2749 -14.2749 -13.8621 -13.8621 -13.8563 -13.8563 6.1117 6.1117 7.7938 7.7938 8.0645 8.0645 8.7138 8.7138 8.7979 8.7979 9.0311 9.0311 10.7869 10.7869 11.3205 11.3205 11.4245 11.4245 11.7632 11.7632 12.4985 12.4985 12.5926 12.5926 12.9296 12.9296 12.9454 12.9454 13.1118 13.1118 13.4765 13.4765 13.8368 13.8368 13.9551 13.9551 14.0542 14.0542 14.1957 14.1957 14.2673 14.2673 14.4112 14.4112 14.5166 14.5166 14.6885 14.6885 14.8027 14.8027 15.0042 15.0042 15.0778 15.0778 15.2535 15.2535 15.3636 15.3636 15.4545 15.4545 15.6349 15.6349 15.7623 15.7623 16.3387 16.3387 16.5451 16.5451 16.7732 16.7732 16.9629 16.9629 17.1499 17.1499 17.3219 17.3219 17.5263 17.5263 17.9059 17.9059 18.3854 18.3854 18.5542 18.5542 18.7595 18.7595 18.9010 18.9010 19.1049 19.1049 19.2951 19.2951 19.3660 19.3660 19.6888 19.6888 19.8842 19.8842 19.9998 19.9998 20.3276 20.3276 20.5250 20.5250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9856 0.9856 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 0.5721 ( 8395 PWs) bands (ev): -50.4721 -50.4721 -50.4651 -50.4651 -50.4629 -50.4629 -50.4627 -50.4627 -50.4594 -50.4594 -50.4593 -50.4593 -50.0746 -50.0746 -50.0743 -50.0743 -50.0281 -50.0281 -50.0280 -50.0280 -23.3781 -23.3781 -23.3755 -23.3755 -23.3675 -23.3675 -23.3631 -23.3631 -23.3572 -23.3572 -23.3336 -23.3336 -23.0740 -23.0740 -23.0681 -23.0681 -22.9841 -22.9841 -22.9750 -22.9750 -14.8644 -14.8644 -14.8432 -14.8432 -14.7938 -14.7938 -14.7877 -14.7877 -14.7756 -14.7756 -14.7610 -14.7610 -14.6966 -14.6966 -14.6586 -14.6586 -14.6425 -14.6425 -14.6299 -14.6299 -14.6080 -14.6080 -14.5888 -14.5888 -14.5586 -14.5586 -14.5084 -14.5084 -14.4030 -14.4030 -14.3729 -14.3729 -14.3472 -14.3472 -14.3211 -14.3211 -14.2067 -14.2067 -14.1949 -14.1949 6.8120 6.8120 7.7791 7.7791 8.2471 8.2471 8.4602 8.4602 8.7389 8.7389 8.7688 8.7688 11.0622 11.0622 11.1773 11.1773 11.3763 11.3763 11.6900 11.6900 12.6364 12.6364 12.7466 12.7466 13.0051 13.0051 13.0952 13.0952 13.4162 13.4162 13.5505 13.5505 13.7172 13.7172 13.7753 13.7753 14.0029 14.0029 14.2454 14.2454 14.2956 14.2956 14.4540 14.4540 14.4952 14.4952 14.6475 14.6475 14.8482 14.8482 15.0922 15.0922 15.1224 15.1224 15.1899 15.1899 15.2767 15.2767 15.4289 15.4289 16.3006 16.3006 16.4693 16.4693 16.5372 16.5372 16.6011 16.6011 16.7558 16.7558 16.9427 16.9427 17.0428 17.0428 17.1716 17.1716 17.7014 17.7014 17.9484 17.9484 18.2788 18.2788 18.3223 18.3223 18.5430 18.5430 18.5891 18.5891 18.6506 18.6506 18.8989 18.8989 19.1054 19.1054 19.3696 19.3696 19.5696 19.5696 19.7682 19.7682 19.9870 19.9870 20.2069 20.2069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9331 0.9331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8440 PWs) bands (ev): -50.4796 -50.4796 -50.4673 -50.4673 -50.4665 -50.4665 -50.4573 -50.4573 -50.4557 -50.4557 -50.4555 -50.4555 -50.1260 -50.1260 -50.1258 -50.1258 -49.9757 -49.9757 -49.9756 -49.9756 -23.3909 -23.3909 -23.3891 -23.3891 -23.3829 -23.3829 -23.3563 -23.3563 -23.3488 -23.3488 -23.3030 -23.3030 -23.1847 -23.1847 -23.1841 -23.1841 -22.8904 -22.8904 -22.8854 -22.8854 -15.0431 -15.0431 -15.0377 -15.0377 -14.9041 -14.9041 -14.8359 -14.8359 -14.7683 -14.7683 -14.7632 -14.7632 -14.7310 -14.7310 -14.7199 -14.7199 -14.7017 -14.7017 -14.6845 -14.6845 -14.6292 -14.6292 -14.5805 -14.5805 -14.5535 -14.5535 -14.5522 -14.5522 -14.4528 -14.4528 -14.4213 -14.4213 -14.2649 -14.2649 -14.2629 -14.2629 -13.7199 -13.7199 -13.7165 -13.7165 6.4209 6.4209 6.8622 6.8622 7.8351 7.8351 8.4683 8.4683 8.8383 8.8383 9.6692 9.6692 10.6618 10.6618 11.6526 11.6526 11.8743 11.8743 12.0003 12.0003 12.0800 12.0800 12.3011 12.3011 12.4194 12.4194 13.1176 13.1176 13.2000 13.2000 13.5467 13.5467 13.7197 13.7197 13.8229 13.8229 13.8435 13.8435 14.2886 14.2886 14.4913 14.4913 14.6266 14.6266 14.6740 14.6740 14.7497 14.7497 14.8445 14.8445 14.8745 14.8745 15.1362 15.1362 15.1689 15.1689 15.2567 15.2567 15.3252 15.3252 15.4519 15.4519 15.8087 15.8087 15.8566 15.8566 16.4329 16.4329 16.8845 16.8845 17.1656 17.1656 17.2620 17.2620 17.4801 17.4801 17.7939 17.7939 18.1253 18.1253 18.3697 18.3697 18.4565 18.4565 18.6532 18.6532 18.8479 18.8479 19.0525 19.0525 19.2854 19.2854 19.3551 19.3551 19.9004 19.9004 20.0183 20.0183 20.2459 20.2459 20.3464 20.3464 20.6828 20.6828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9560 0.9560 0.0179 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2860 ( 8428 PWs) bands (ev): -50.4774 -50.4774 -50.4661 -50.4661 -50.4655 -50.4655 -50.4594 -50.4594 -50.4568 -50.4568 -50.4565 -50.4565 -50.1118 -50.1118 -50.1116 -50.1116 -49.9902 -49.9902 -49.9902 -49.9902 -23.3874 -23.3874 -23.3862 -23.3862 -23.3754 -23.3754 -23.3598 -23.3598 -23.3530 -23.3530 -23.3108 -23.3108 -23.1525 -23.1525 -23.1512 -23.1512 -22.9146 -22.9146 -22.9099 -22.9099 -14.9571 -14.9571 -14.9470 -14.9470 -14.8928 -14.8928 -14.8042 -14.8042 -14.7639 -14.7639 -14.7567 -14.7567 -14.7503 -14.7503 -14.7334 -14.7334 -14.6980 -14.6980 -14.6626 -14.6626 -14.6340 -14.6340 -14.5785 -14.5785 -14.5681 -14.5681 -14.5425 -14.5425 -14.4441 -14.4441 -14.4070 -14.4070 -14.2912 -14.2912 -14.2775 -14.2775 -13.8615 -13.8615 -13.8573 -13.8573 6.6586 6.6586 7.0757 7.0757 7.9519 7.9519 8.5680 8.5680 8.7943 8.7943 9.2098 9.2098 10.7440 10.7440 11.2786 11.2786 11.7844 11.7844 11.8158 11.8158 12.2379 12.2379 12.4518 12.4518 12.7102 12.7102 13.3374 13.3374 13.3533 13.3533 13.6114 13.6114 13.8173 13.8173 13.8452 13.8452 13.9702 13.9702 14.1619 14.1619 14.2219 14.2219 14.4676 14.4676 14.7313 14.7313 14.8544 14.8544 14.9065 14.9065 15.1857 15.1857 15.2510 15.2510 15.3665 15.3665 15.4842 15.4842 15.5718 15.5718 15.5860 15.5860 15.8584 15.8584 16.0046 16.0046 16.3008 16.3008 16.6197 16.6197 16.9734 16.9734 17.1491 17.1491 17.4684 17.4684 17.8108 17.8108 17.9314 17.9314 17.9833 17.9833 18.2364 18.2364 18.4057 18.4057 18.6302 18.6302 18.9861 18.9861 19.0786 19.0786 19.3393 19.3393 19.5476 19.5476 19.6791 19.6791 19.8612 19.8612 20.3958 20.3958 20.5090 20.5090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9865 0.9865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5721 ( 8380 PWs) bands (ev): -50.4718 -50.4718 -50.4649 -50.4649 -50.4631 -50.4631 -50.4627 -50.4627 -50.4594 -50.4594 -50.4594 -50.4594 -50.0745 -50.0745 -50.0744 -50.0744 -50.0281 -50.0281 -50.0280 -50.0280 -23.3790 -23.3790 -23.3766 -23.3766 -23.3686 -23.3686 -23.3639 -23.3639 -23.3553 -23.3553 -23.3307 -23.3307 -23.0723 -23.0723 -23.0698 -23.0698 -22.9816 -22.9816 -22.9778 -22.9778 -14.8715 -14.8715 -14.8433 -14.8433 -14.7774 -14.7774 -14.7664 -14.7664 -14.7597 -14.7597 -14.7576 -14.7576 -14.7193 -14.7193 -14.6754 -14.6754 -14.6531 -14.6531 -14.6311 -14.6311 -14.6249 -14.6249 -14.5961 -14.5961 -14.5506 -14.5506 -14.4928 -14.4928 -14.4068 -14.4068 -14.3715 -14.3715 -14.3466 -14.3466 -14.3207 -14.3207 -14.2023 -14.2023 -14.1947 -14.1947 7.3164 7.3164 7.6303 7.6303 8.1365 8.1365 8.2525 8.2525 8.5392 8.5392 8.6336 8.6336 10.9022 10.9022 11.0436 11.0436 11.5936 11.5936 11.7638 11.7638 12.2347 12.2347 12.5669 12.5669 13.2573 13.2573 13.3338 13.3338 13.4326 13.4326 13.6436 13.6436 13.6859 13.6859 13.8439 13.8439 14.1522 14.1522 14.2288 14.2288 14.5902 14.5902 14.6430 14.6430 14.6603 14.6603 14.8940 14.8940 15.0595 15.0595 15.3321 15.3321 15.3591 15.3591 15.4746 15.4746 15.5488 15.5488 15.6544 15.6544 15.8292 15.8292 16.0655 16.0655 16.5244 16.5244 16.6145 16.6145 16.7173 16.7173 16.8913 16.8913 17.0269 17.0269 17.2131 17.2131 17.3551 17.3551 17.7717 17.7717 17.8639 17.8639 17.8836 17.8836 18.1368 18.1368 18.3882 18.3882 18.6392 18.6392 18.7437 18.7437 18.8268 18.8268 19.1681 19.1681 19.2472 19.2472 19.6717 19.6717 19.9838 19.9838 20.3133 20.3133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3986 0.3986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8425 PWs) bands (ev): -50.4795 -50.4795 -50.4671 -50.4671 -50.4667 -50.4667 -50.4573 -50.4573 -50.4556 -50.4556 -50.4555 -50.4555 -50.1260 -50.1260 -50.1258 -50.1258 -49.9757 -49.9757 -49.9756 -49.9756 -23.3904 -23.3904 -23.3895 -23.3895 -23.3829 -23.3829 -23.3554 -23.3554 -23.3497 -23.3497 -23.3029 -23.3029 -23.1846 -23.1846 -23.1841 -23.1841 -22.8905 -22.8905 -22.8853 -22.8853 -15.0433 -15.0433 -15.0374 -15.0374 -14.9011 -14.9011 -14.8452 -14.8452 -14.7659 -14.7659 -14.7521 -14.7521 -14.7321 -14.7321 -14.7227 -14.7227 -14.7039 -14.7039 -14.6898 -14.6898 -14.6118 -14.6118 -14.5846 -14.5846 -14.5801 -14.5801 -14.5334 -14.5334 -14.4566 -14.4566 -14.4186 -14.4186 -14.2654 -14.2654 -14.2624 -14.2624 -13.7196 -13.7196 -13.7168 -13.7168 6.3395 6.3395 7.1088 7.1088 7.6329 7.6329 8.3027 8.3027 9.1452 9.1452 9.5028 9.5028 11.0605 11.0605 11.2707 11.2707 11.6670 11.6670 12.0610 12.0610 12.1667 12.1667 12.4039 12.4039 12.8742 12.8742 12.9332 12.9332 13.0279 13.0279 13.1140 13.1140 13.6375 13.6375 13.7664 13.7664 14.0141 14.0141 14.4998 14.4998 14.5678 14.5678 14.6195 14.6195 14.6579 14.6579 14.8172 14.8172 14.8963 14.8963 15.0305 15.0305 15.0954 15.0954 15.1241 15.1241 15.2755 15.2755 15.3338 15.3338 15.3608 15.3608 15.7911 15.7911 15.8524 15.8524 16.4802 16.4802 16.8549 16.8549 17.1327 17.1327 17.2120 17.2120 17.4619 17.4619 17.8350 17.8350 17.8975 17.8975 18.2588 18.2588 18.5508 18.5508 18.8459 18.8459 18.9641 18.9641 19.2569 19.2569 19.4217 19.4217 19.5207 19.5207 19.8188 19.8188 19.9254 19.9254 20.1094 20.1094 20.2929 20.2929 20.4299 20.4299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.4171 0.4171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2860 ( 8421 PWs) bands (ev): -50.4774 -50.4774 -50.4660 -50.4660 -50.4656 -50.4656 -50.4594 -50.4594 -50.4567 -50.4567 -50.4566 -50.4566 -50.1118 -50.1118 -50.1116 -50.1116 -49.9902 -49.9902 -49.9902 -49.9902 -23.3873 -23.3873 -23.3864 -23.3864 -23.3753 -23.3753 -23.3590 -23.3590 -23.3538 -23.3538 -23.3106 -23.3106 -23.1524 -23.1524 -23.1512 -23.1512 -22.9147 -22.9147 -22.9098 -22.9098 -14.9584 -14.9584 -14.9453 -14.9453 -14.8913 -14.8913 -14.8133 -14.8133 -14.7646 -14.7646 -14.7517 -14.7517 -14.7409 -14.7409 -14.7352 -14.7352 -14.6991 -14.6991 -14.6716 -14.6716 -14.6190 -14.6190 -14.5912 -14.5912 -14.5700 -14.5700 -14.5365 -14.5365 -14.4463 -14.4463 -14.4054 -14.4054 -14.2913 -14.2913 -14.2774 -14.2774 -13.8612 -13.8612 -13.8575 -13.8575 6.5783 6.5783 7.3156 7.3156 7.7838 7.7838 8.3724 8.3724 9.0575 9.0575 9.1239 9.1239 11.1066 11.1066 11.1898 11.1898 11.5382 11.5382 11.6002 11.6002 12.4234 12.4234 12.4682 12.4682 12.9155 12.9155 13.1196 13.1196 13.1979 13.1979 13.6751 13.6751 13.7851 13.7851 13.8624 13.8624 13.9904 13.9904 14.0509 14.0509 14.4202 14.4202 14.5298 14.5298 14.7612 14.7612 14.8881 14.8881 15.0610 15.0610 15.1108 15.1108 15.1711 15.1711 15.3428 15.3428 15.3993 15.3993 15.5784 15.5784 15.6311 15.6311 15.7986 15.7986 15.9398 15.9398 16.3198 16.3198 16.7069 16.7069 16.9326 16.9326 17.1187 17.1187 17.5970 17.5970 17.6704 17.6704 17.8183 17.8183 18.0696 18.0696 18.3348 18.3348 18.5590 18.5590 18.7289 18.7289 19.0366 19.0366 19.1427 19.1427 19.2422 19.2422 19.5359 19.5359 19.6423 19.6423 19.7846 19.7846 20.2745 20.2745 20.4877 20.4877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5721 ( 8405 PWs) bands (ev): -50.4719 -50.4719 -50.4650 -50.4650 -50.4630 -50.4630 -50.4628 -50.4628 -50.4594 -50.4594 -50.4594 -50.4594 -50.0745 -50.0745 -50.0744 -50.0744 -50.0281 -50.0281 -50.0280 -50.0280 -23.3790 -23.3790 -23.3768 -23.3768 -23.3683 -23.3683 -23.3643 -23.3643 -23.3554 -23.3554 -23.3307 -23.3307 -23.0724 -23.0724 -23.0698 -23.0698 -22.9817 -22.9817 -22.9777 -22.9777 -14.8720 -14.8720 -14.8423 -14.8423 -14.7789 -14.7789 -14.7701 -14.7701 -14.7622 -14.7622 -14.7534 -14.7534 -14.7165 -14.7165 -14.6659 -14.6659 -14.6557 -14.6557 -14.6383 -14.6383 -14.6281 -14.6281 -14.5923 -14.5923 -14.5530 -14.5530 -14.4916 -14.4916 -14.4070 -14.4070 -14.3709 -14.3709 -14.3470 -14.3470 -14.3209 -14.3209 -14.2019 -14.2019 -14.1953 -14.1953 7.2326 7.2326 7.8722 7.8722 8.0480 8.0480 8.2356 8.2356 8.4884 8.4884 8.5870 8.5870 11.0568 11.0568 11.2410 11.2410 11.5126 11.5126 11.5983 11.5983 12.0135 12.0135 12.4570 12.4570 13.3223 13.3223 13.4077 13.4077 13.5654 13.5654 13.6836 13.6836 13.8345 13.8345 13.9942 13.9942 14.0804 14.0804 14.2205 14.2205 14.5112 14.5112 14.6118 14.6118 14.7172 14.7172 14.7869 14.7869 15.0261 15.0261 15.2214 15.2214 15.3585 15.3585 15.4285 15.4285 15.5004 15.5004 15.6460 15.6460 15.8608 15.8608 16.0773 16.0773 16.4562 16.4562 16.5565 16.5565 16.6820 16.6820 16.8548 16.8548 17.0910 17.0910 17.2710 17.2710 17.5332 17.5332 17.8539 17.8539 18.0865 18.0865 18.1508 18.1508 18.2111 18.2111 18.3100 18.3100 18.5432 18.5432 18.6517 18.6517 18.7890 18.7890 18.8804 18.8804 19.2823 19.2823 19.3771 19.3771 20.0263 20.0263 20.1899 20.1899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17.2075 ev ! total energy = -1475.17306657 Ry Harris-Foulkes estimate = -1475.17306657 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -202.47207492 Ry hartree contribution = 177.60590129 Ry xc contribution = -446.68844799 Ry ewald contribution = -1003.61807019 Ry smearing contrib. (-TS) = -0.00037477 Ry convergence has been achieved in 10 iterations Writing output data file Ta5Si3.save init_run : 4.40s CPU 4.54s WALL ( 1 calls) electrons : 132.03s CPU 133.11s WALL ( 1 calls) Called by init_run: wfcinit : 3.99s CPU 4.09s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 115.67s CPU 116.52s WALL ( 11 calls) sum_band : 14.43s CPU 14.58s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 1.97s CPU 1.99s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.12s WALL ( 276 calls) cegterg : 112.98s CPU 113.76s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.74s CPU 2.72s WALL ( 132 calls) addusdens : 0.54s CPU 0.55s WALL ( 11 calls) Called by *egterg: h_psi : 61.08s CPU 61.87s WALL ( 623 calls) s_psi : 12.47s CPU 12.40s WALL ( 623 calls) g_psi : 0.05s CPU 0.06s WALL ( 479 calls) cdiaghg : 32.75s CPU 32.79s WALL ( 599 calls) cegterg:over : 4.33s CPU 4.36s WALL ( 479 calls) cegterg:upda : 2.53s CPU 2.49s WALL ( 479 calls) cegterg:last : 1.06s CPU 1.04s WALL ( 132 calls) cdiaghg:chol : 1.76s CPU 1.73s WALL ( 599 calls) cdiaghg:inve : 1.36s CPU 1.38s WALL ( 599 calls) cdiaghg:para : 2.74s CPU 2.71s WALL ( 1198 calls) Called by h_psi: h_psi:vloc : 45.07s CPU 45.86s WALL ( 623 calls) h_psi:vnl : 15.89s CPU 15.89s WALL ( 623 calls) add_vuspsi : 8.62s CPU 8.60s WALL ( 623 calls) General routines calbec : 9.91s CPU 9.94s WALL ( 755 calls) fft : 0.15s CPU 0.15s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 51.21s CPU 52.16s WALL ( 314672 calls) interpolate : 0.07s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 32.72s CPU 33.47s WALL ( 315095 calls) PWSCF : 2m22.45s CPU 2m25.57s WALL This run was terminated on: 9:48:42 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=