Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:34:26 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 52 34 9 1774 953 139 Max 53 35 10 1777 969 144 Sum 3757 2503 685 127779 69179 10161 bravais-lattice index = 14 lattice parameter (alat) = 14.3355 a.u. unit-cell volume = 1754.5819 (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)= 14.335461 celldm(2)= 1.000000 celldm(3)= 0.687714 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 0.687714 ) 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 1.454092 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ta 13.00 180.94790 Ta( 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 ) ( 0.3438571 ) 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 ) ( 0.3438571 ) 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 ) ( 0.3438571 ) 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 ) ( 0.3438571 ) 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 ) ( 0.3438571 ) 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 ) ( 0.3438571 ) 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 ) ( 0.3438571 ) 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 ) ( 0.3438571 ) 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 ) ( 0.3438571 ) 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 ) ( 0.3438571 ) 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 ) ( 0.3438571 ) 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 ) ( 0.3438571 ) 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 0.2908185), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5816370), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2908185), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5816370), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2908185), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5816370), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2908185), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5816370), 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: 127779 G-vectors FFT dimensions: ( 75, 75, 54) Smooth grid: 69179 G-vectors FFT dimensions: ( 64, 64, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 250, 184) NL pseudopotentials 0.81 Mb ( 125, 424) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1777) G-vector shells 0.01 Mb ( 913) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.81 Mb ( 250, 736) Each subspace H/S matrix 0.23 Mb ( 122, 122) Each matrix 2.38 Mb ( 424, 2, 184) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 153.98752, renormalised to 154.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 51.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.01E-04, avg # of iterations = 1.3 total cpu time spent up to now is 24.6 secs total energy = -1476.62269775 Ry Harris-Foulkes estimate = -1477.31638233 Ry estimated scf accuracy < 0.94240187 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-04, avg # of iterations = 5.0 total cpu time spent up to now is 42.7 secs total energy = -1475.21852910 Ry Harris-Foulkes estimate = -1478.64924513 Ry estimated scf accuracy < 15.59903424 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-04, avg # of iterations = 5.1 total cpu time spent up to now is 59.8 secs total energy = -1477.06198405 Ry Harris-Foulkes estimate = -1477.13581878 Ry estimated scf accuracy < 0.35076629 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 2.2 total cpu time spent up to now is 69.2 secs total energy = -1477.09185863 Ry Harris-Foulkes estimate = -1477.09614315 Ry estimated scf accuracy < 0.01181952 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-06, avg # of iterations = 6.6 total cpu time spent up to now is 87.4 secs total energy = -1477.09508932 Ry Harris-Foulkes estimate = -1477.09529770 Ry estimated scf accuracy < 0.00058135 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-07, avg # of iterations = 3.0 total cpu time spent up to now is 98.6 secs total energy = -1477.09516452 Ry Harris-Foulkes estimate = -1477.09520528 Ry estimated scf accuracy < 0.00007691 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-08, avg # of iterations = 2.7 total cpu time spent up to now is 109.8 secs total energy = -1477.09518355 Ry Harris-Foulkes estimate = -1477.09519212 Ry estimated scf accuracy < 0.00001915 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 2.0 total cpu time spent up to now is 119.8 secs total energy = -1477.09518713 Ry Harris-Foulkes estimate = -1477.09518726 Ry estimated scf accuracy < 0.00000041 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-10, avg # of iterations = 3.9 total cpu time spent up to now is 132.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8673 PWs) bands (ev): -50.8525 -50.8525 -50.8404 -50.8404 -50.8404 -50.8404 -50.8306 -50.8306 -50.8299 -50.8299 -50.8299 -50.8299 -50.5026 -50.5026 -50.5020 -50.5020 -50.3493 -50.3493 -50.3490 -50.3490 -23.7584 -23.7584 -23.7579 -23.7579 -23.7556 -23.7556 -23.7258 -23.7258 -23.7194 -23.7194 -23.6867 -23.6867 -23.5628 -23.5628 -23.5612 -23.5612 -23.2705 -23.2705 -23.2571 -23.2571 -15.4156 -15.4156 -15.4099 -15.4099 -15.2190 -15.2190 -15.1749 -15.1749 -15.1449 -15.1449 -15.1291 -15.1291 -15.1186 -15.1186 -15.0785 -15.0785 -15.0657 -15.0657 -15.0613 -15.0613 -15.0548 -15.0548 -15.0185 -15.0185 -14.9486 -14.9486 -14.8735 -14.8735 -14.8385 -14.8385 -14.7899 -14.7899 -14.6448 -14.6448 -14.6381 -14.6381 -14.0838 -14.0838 -14.0799 -14.0799 4.6401 4.6401 6.8336 6.8336 6.8723 6.8723 7.7236 7.7236 7.7245 7.7245 8.1842 8.1842 9.9276 9.9276 11.0866 11.0866 11.3488 11.3488 11.4256 11.4256 11.8552 11.8552 11.8917 11.8917 11.9980 11.9980 12.6539 12.6539 12.7880 12.7880 13.1817 13.1817 13.2387 13.2387 13.9700 13.9700 14.0924 14.0924 14.2026 14.2026 14.2185 14.2185 14.3214 14.3214 14.3584 14.3584 14.3609 14.3609 14.3779 14.3779 14.3880 14.3880 14.5986 14.5986 14.8715 14.8715 15.0717 15.0717 15.1212 15.1212 15.2176 15.2176 15.3679 15.3679 16.3068 16.3068 16.4301 16.4301 16.6325 16.6325 16.6761 16.6761 16.9660 16.9660 17.0108 17.0108 17.3284 17.3284 17.5733 17.5733 18.0953 18.0953 18.7310 18.7310 19.0640 19.0640 19.1070 19.1070 19.1375 19.1375 19.4878 19.4878 19.5967 19.5967 19.7273 19.7273 19.7810 19.7810 19.9307 19.9307 20.0479 20.0479 20.1434 20.1434 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 0.9966 0.9966 0.9163 0.9163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2908 ( 8619 PWs) bands (ev): -50.8503 -50.8503 -50.8394 -50.8394 -50.8394 -50.8394 -50.8327 -50.8327 -50.8309 -50.8309 -50.8309 -50.8309 -50.4881 -50.4881 -50.4876 -50.4876 -50.3640 -50.3640 -50.3639 -50.3639 -23.7554 -23.7554 -23.7544 -23.7544 -23.7494 -23.7494 -23.7289 -23.7289 -23.7231 -23.7231 -23.6932 -23.6932 -23.5308 -23.5308 -23.5272 -23.5272 -23.2944 -23.2944 -23.2820 -23.2820 -15.3271 -15.3271 -15.3190 -15.3190 -15.2102 -15.2102 -15.1715 -15.1715 -15.1549 -15.1549 -15.1339 -15.1339 -15.1068 -15.1068 -15.0856 -15.0856 -15.0633 -15.0633 -15.0498 -15.0498 -15.0081 -15.0081 -15.0078 -15.0078 -14.9430 -14.9430 -14.8940 -14.8940 -14.8299 -14.8299 -14.7849 -14.7849 -14.6729 -14.6729 -14.6585 -14.6585 -14.2289 -14.2289 -14.2231 -14.2231 4.8972 4.8972 6.9653 6.9653 7.0060 7.0060 7.6509 7.6509 7.7593 7.7593 7.7601 7.7601 10.2770 10.2770 10.9945 10.9945 11.1463 11.1463 11.5718 11.5718 11.8279 11.8279 11.9640 11.9640 12.1724 12.1724 13.0422 13.0422 13.0996 13.0996 13.2432 13.2432 13.2989 13.2989 13.4223 13.4223 14.0428 14.0428 14.0529 14.0529 14.0811 14.0811 14.1381 14.1381 14.2224 14.2224 14.3028 14.3028 14.4546 14.4546 14.4664 14.4664 14.4988 14.4988 15.0180 15.0180 15.1236 15.1236 15.1831 15.1831 15.2654 15.2654 15.8477 15.8477 16.2209 16.2209 16.4006 16.4006 16.5985 16.5985 16.6719 16.6719 16.7517 16.7517 17.1013 17.1013 17.5985 17.5985 17.7768 17.7768 18.5874 18.5874 18.7008 18.7008 18.7093 18.7093 18.8693 18.8693 18.9686 18.9686 19.3368 19.3368 19.3891 19.3891 19.5160 19.5160 19.7385 19.7385 19.7803 19.7803 19.8657 19.8657 20.2586 20.2586 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 0.0140 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5816 ( 8601 PWs) bands (ev): -50.8448 -50.8448 -50.8381 -50.8381 -50.8368 -50.8368 -50.8368 -50.8368 -50.8335 -50.8335 -50.8335 -50.8335 -50.4500 -50.4500 -50.4497 -50.4497 -50.4026 -50.4026 -50.4026 -50.4026 -23.7474 -23.7474 -23.7449 -23.7449 -23.7375 -23.7375 -23.7330 -23.7330 -23.7327 -23.7327 -23.7110 -23.7110 -23.4514 -23.4514 -23.4446 -23.4445 -23.3611 -23.3611 -23.3509 -23.3509 -15.2194 -15.2194 -15.2056 -15.2056 -15.1666 -15.1666 -15.1635 -15.1635 -15.1493 -15.1493 -15.1369 -15.1369 -15.0441 -15.0441 -15.0043 -15.0043 -15.0002 -15.0002 -14.9916 -14.9916 -14.9655 -14.9655 -14.9604 -14.9604 -14.9452 -14.9452 -14.8994 -14.8994 -14.7978 -14.7978 -14.7630 -14.7630 -14.7368 -14.7368 -14.7113 -14.7113 -14.5830 -14.5830 -14.5698 -14.5698 5.6078 5.6078 6.6124 6.6124 7.3099 7.3099 7.3471 7.3471 7.6652 7.6652 7.6823 7.6823 10.8672 10.8672 11.0640 11.0640 11.1221 11.1221 11.4210 11.4210 11.5647 11.5647 12.2897 12.2897 12.5493 12.5493 12.9208 12.9208 13.2779 13.2779 13.3078 13.3078 13.3235 13.3235 13.3765 13.3765 13.5970 13.5970 13.8560 13.8560 14.0150 14.0150 14.0211 14.0211 14.1069 14.1069 14.1404 14.1404 14.5273 14.5273 14.7091 14.7091 14.8149 14.8149 14.8789 14.8789 15.0202 15.0202 15.0327 15.0327 16.2092 16.2092 16.2618 16.2618 16.4241 16.4241 16.4775 16.4775 16.5240 16.5240 16.7347 16.7347 16.7708 16.7708 17.2363 17.2363 18.1689 18.1689 18.1775 18.1775 18.6037 18.6037 18.7379 18.7379 18.7382 18.7382 18.7537 18.7537 18.8097 18.8097 18.8952 18.8952 19.0649 19.0649 19.2486 19.2486 19.3436 19.3436 19.3763 19.3763 19.5783 19.5783 19.6060 19.6060 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 ( 8668 PWs) bands (ev): -50.8521 -50.8521 -50.8407 -50.8407 -50.8404 -50.8404 -50.8306 -50.8306 -50.8300 -50.8300 -50.8299 -50.8299 -50.5026 -50.5026 -50.5021 -50.5021 -50.3493 -50.3493 -50.3491 -50.3491 -23.7594 -23.7594 -23.7585 -23.7585 -23.7558 -23.7558 -23.7265 -23.7265 -23.7201 -23.7201 -23.6832 -23.6832 -23.5626 -23.5626 -23.5613 -23.5613 -23.2690 -23.2690 -23.2592 -23.2592 -15.4155 -15.4155 -15.4099 -15.4099 -15.2450 -15.2450 -15.1811 -15.1811 -15.1476 -15.1476 -15.1177 -15.1177 -15.1011 -15.1011 -15.0926 -15.0926 -15.0737 -15.0737 -15.0538 -15.0538 -15.0268 -15.0268 -14.9958 -14.9958 -14.9498 -14.9498 -14.8898 -14.8898 -14.8257 -14.8257 -14.8104 -14.8104 -14.6460 -14.6460 -14.6418 -14.6418 -14.0839 -14.0839 -14.0804 -14.0804 4.8900 4.8900 6.4706 6.4706 6.7280 6.7280 7.5411 7.5411 7.7663 7.7663 8.3000 8.3000 10.1458 10.1458 11.1707 11.1707 11.1865 11.1865 11.5230 11.5230 12.0550 12.0550 12.2320 12.2320 12.2618 12.2618 12.4288 12.4288 12.7627 12.7627 13.0588 13.0588 13.1604 13.1604 13.4491 13.4491 13.9182 13.9182 14.1603 14.1603 14.3375 14.3375 14.4428 14.4428 14.4754 14.4754 14.4989 14.4989 14.6431 14.6431 14.7040 14.7040 14.7604 14.7604 14.7874 14.7874 14.8202 14.8202 14.8316 14.8316 15.1880 15.1880 15.2380 15.2380 16.0608 16.0608 16.5539 16.5539 16.6207 16.6207 16.7675 16.7675 17.0227 17.0227 17.2023 17.2023 17.4408 17.4408 17.4957 17.4957 18.1494 18.1494 18.6261 18.6261 18.8595 18.8595 18.9100 18.9100 19.1001 19.1001 19.1483 19.1483 19.2471 19.2471 19.7421 19.7421 19.8506 19.8506 20.0054 20.0054 20.0103 20.0103 20.1960 20.1960 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 0.8200 0.8200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2908 ( 8661 PWs) bands (ev): -50.8500 -50.8500 -50.8396 -50.8396 -50.8394 -50.8394 -50.8327 -50.8327 -50.8310 -50.8310 -50.8309 -50.8309 -50.4881 -50.4881 -50.4877 -50.4877 -50.3641 -50.3641 -50.3639 -50.3639 -23.7564 -23.7564 -23.7554 -23.7554 -23.7489 -23.7489 -23.7298 -23.7298 -23.7240 -23.7240 -23.6903 -23.6903 -23.5305 -23.5305 -23.5280 -23.5280 -23.2931 -23.2931 -23.2839 -23.2839 -15.3264 -15.3264 -15.3176 -15.3176 -15.2374 -15.2374 -15.1612 -15.1612 -15.1387 -15.1387 -15.1296 -15.1296 -15.1130 -15.1130 -15.0941 -15.0941 -15.0774 -15.0774 -15.0273 -15.0273 -15.0126 -15.0126 -14.9821 -14.9821 -14.9439 -14.9439 -14.9068 -14.9068 -14.8227 -14.8227 -14.7983 -14.7983 -14.6737 -14.6737 -14.6606 -14.6606 -14.2286 -14.2286 -14.2238 -14.2238 5.1389 5.1389 6.6389 6.6389 6.8512 6.8512 7.5923 7.5923 7.7011 7.7011 7.8955 7.8955 10.3924 10.3924 10.9378 10.9378 11.0552 11.0552 11.3974 11.3974 12.1762 12.1762 12.2379 12.2379 12.6111 12.6111 12.6385 12.6385 12.7709 12.7709 13.1450 13.1450 13.4615 13.4615 13.6211 13.6211 13.7871 13.7871 13.9764 13.9764 14.0344 14.0344 14.1221 14.1221 14.2758 14.2758 14.4572 14.4572 14.5620 14.5620 14.7950 14.7950 14.8294 14.8294 15.0078 15.0078 15.1715 15.1715 15.2624 15.2624 15.2763 15.2763 15.5709 15.5709 16.1308 16.1308 16.3571 16.3571 16.5422 16.5422 16.7360 16.7360 16.9566 16.9566 17.0972 17.0972 17.3578 17.3578 17.7492 17.7492 18.2186 18.2186 18.4015 18.4015 18.5677 18.5677 18.7314 18.7314 18.9563 18.9563 19.0954 19.0954 19.1998 19.1998 19.4962 19.4962 19.6487 19.6487 19.7140 19.7140 19.8909 19.8909 20.1386 20.1386 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 0.9983 0.9983 0.0187 0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5816 ( 8620 PWs) bands (ev): -50.8446 -50.8446 -50.8380 -50.8380 -50.8369 -50.8369 -50.8368 -50.8368 -50.8336 -50.8336 -50.8336 -50.8336 -50.4500 -50.4500 -50.4498 -50.4498 -50.4026 -50.4026 -50.4025 -50.4025 -23.7485 -23.7485 -23.7460 -23.7460 -23.7384 -23.7384 -23.7339 -23.7339 -23.7310 -23.7310 -23.7086 -23.7086 -23.4506 -23.4506 -23.4455 -23.4455 -23.3599 -23.3599 -23.3525 -23.3525 -15.2277 -15.2277 -15.2053 -15.2053 -15.1563 -15.1563 -15.1507 -15.1507 -15.1382 -15.1382 -15.1296 -15.1296 -15.0615 -15.0615 -15.0216 -15.0216 -15.0103 -15.0103 -14.9946 -14.9946 -14.9740 -14.9740 -14.9593 -14.9593 -14.9374 -14.9374 -14.8929 -14.8929 -14.7937 -14.7937 -14.7663 -14.7663 -14.7348 -14.7348 -14.7108 -14.7108 -14.5799 -14.5799 -14.5698 -14.5698 5.8243 5.8243 6.7567 6.7567 7.0777 7.0777 7.2538 7.2538 7.5452 7.5452 7.5812 7.5812 10.7061 10.7061 10.8111 10.8111 10.9770 10.9770 11.3302 11.3302 12.2725 12.2725 12.3111 12.3111 12.6421 12.6421 12.7412 12.7412 13.0973 13.0973 13.1551 13.1551 13.3820 13.3820 13.4619 13.4619 13.6913 13.6913 14.0141 14.0141 14.0922 14.0922 14.2339 14.2339 14.2704 14.2704 14.4189 14.4189 14.6820 14.6820 14.8804 14.8804 14.9604 14.9604 14.9815 14.9815 15.1085 15.1085 15.2816 15.2816 16.1102 16.1102 16.2578 16.2578 16.3342 16.3342 16.4415 16.4415 16.5547 16.5547 16.7800 16.7800 16.9046 16.9046 17.0401 17.0401 17.5906 17.5906 17.8081 17.8081 18.1541 18.1541 18.2063 18.2063 18.3348 18.3348 18.4485 18.4485 18.5425 18.5425 18.7789 18.7789 18.8382 18.8382 19.0670 19.0670 19.2714 19.2714 19.4288 19.4288 19.6298 19.6298 19.8080 19.8080 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 0.5584 0.5584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8662 PWs) bands (ev): -50.8517 -50.8517 -50.8409 -50.8409 -50.8404 -50.8404 -50.8306 -50.8306 -50.8302 -50.8302 -50.8299 -50.8299 -50.5025 -50.5025 -50.5022 -50.5022 -50.3492 -50.3492 -50.3491 -50.3491 -23.7605 -23.7605 -23.7589 -23.7589 -23.7558 -23.7558 -23.7274 -23.7274 -23.7202 -23.7202 -23.6802 -23.6802 -23.5621 -23.5621 -23.5616 -23.5616 -23.2666 -23.2666 -23.2622 -23.2622 -15.4149 -15.4149 -15.4104 -15.4104 -15.2604 -15.2604 -15.1979 -15.1979 -15.1283 -15.1283 -15.1233 -15.1233 -15.1069 -15.1069 -15.0807 -15.0807 -15.0801 -15.0801 -15.0526 -15.0526 -15.0067 -15.0067 -14.9513 -14.9513 -14.9343 -14.9343 -14.9285 -14.9285 -14.8462 -14.8462 -14.8086 -14.8086 -14.6468 -14.6468 -14.6459 -14.6459 -14.0838 -14.0838 -14.0813 -14.0813 5.4004 5.4004 5.8254 5.8254 6.6271 6.6271 7.3979 7.3979 7.7621 7.7621 8.4511 8.4511 10.2852 10.2852 11.3678 11.3678 11.5714 11.5714 11.6147 11.6147 11.7965 11.7965 11.8864 11.8864 12.1183 12.1183 12.8018 12.8018 12.8708 12.8708 13.2327 13.2327 13.3514 13.3514 13.4750 13.4750 13.4866 13.4866 13.8402 13.8402 14.2868 14.2868 14.3621 14.3621 14.3682 14.3682 14.4063 14.4063 14.5913 14.5913 14.6206 14.6206 14.8275 14.8275 14.8891 14.8891 14.9543 14.9543 15.1739 15.1739 15.2391 15.2391 15.5072 15.5072 15.6913 15.6913 16.2894 16.2894 16.7326 16.7326 16.9033 16.9033 17.1389 17.1389 17.2620 17.2620 17.5602 17.5602 17.7845 17.7845 18.2569 18.2569 18.4370 18.4370 18.4902 18.4902 18.6527 18.6527 18.7750 18.7750 19.0381 19.0381 19.0628 19.0628 19.7195 19.7195 19.7484 19.7484 20.0264 20.0264 20.1031 20.1031 20.2116 20.2116 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2908 ( 8654 PWs) bands (ev): -50.8497 -50.8497 -50.8399 -50.8399 -50.8394 -50.8394 -50.8327 -50.8327 -50.8311 -50.8311 -50.8309 -50.8309 -50.4880 -50.4880 -50.4878 -50.4878 -50.3640 -50.3640 -50.3639 -50.3639 -23.7571 -23.7571 -23.7561 -23.7561 -23.7487 -23.7487 -23.7307 -23.7307 -23.7243 -23.7243 -23.6875 -23.6875 -23.5298 -23.5298 -23.5286 -23.5286 -23.2907 -23.2907 -23.2868 -23.2868 -15.3250 -15.3250 -15.3161 -15.3161 -15.2532 -15.2532 -15.1652 -15.1652 -15.1269 -15.1269 -15.1247 -15.1247 -15.1163 -15.1163 -15.1012 -15.1012 -15.0740 -15.0740 -15.0264 -15.0264 -15.0059 -15.0059 -14.9546 -14.9546 -14.9405 -14.9405 -14.9214 -14.9214 -14.8381 -14.8381 -14.7969 -14.7969 -14.6745 -14.6745 -14.6624 -14.6624 -14.2281 -14.2281 -14.2247 -14.2247 5.6336 5.6336 6.0299 6.0299 6.7504 6.7504 7.4603 7.4603 7.6898 7.6898 8.0678 8.0678 10.3756 10.3756 10.9441 10.9441 11.3441 11.3441 11.4140 11.4140 11.9464 11.9464 12.0516 12.0516 12.3771 12.3771 13.0011 13.0011 13.0755 13.0755 13.3281 13.3281 13.4878 13.4878 13.5385 13.5385 13.6690 13.6690 13.9004 13.9004 13.9611 13.9611 14.0655 14.0655 14.4805 14.4805 14.5790 14.5790 14.6211 14.6211 14.9728 14.9728 14.9863 14.9863 15.1752 15.1752 15.2447 15.2447 15.2691 15.2691 15.3063 15.3063 15.5829 15.5829 15.8922 15.8922 16.1581 16.1581 16.4739 16.4739 16.8155 16.8155 16.8929 16.8929 17.2874 17.2874 17.6522 17.6522 17.6621 17.6621 17.7345 17.7345 18.1726 18.1726 18.2695 18.2695 18.5154 18.5154 18.7808 18.7808 18.8942 18.8942 19.1323 19.1323 19.3938 19.3938 19.5056 19.5056 19.6152 19.6152 20.0159 20.0159 20.1646 20.1646 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 = 0.0000-0.5774 0.5816 ( 8642 PWs) bands (ev): -50.8445 -50.8445 -50.8379 -50.8379 -50.8370 -50.8370 -50.8368 -50.8368 -50.8336 -50.8336 -50.8336 -50.8336 -50.4499 -50.4499 -50.4499 -50.4499 -50.4026 -50.4026 -50.4026 -50.4026 -23.7493 -23.7493 -23.7468 -23.7468 -23.7393 -23.7393 -23.7346 -23.7346 -23.7297 -23.7297 -23.7065 -23.7065 -23.4492 -23.4492 -23.4471 -23.4471 -23.3580 -23.3580 -23.3549 -23.3549 -15.2337 -15.2337 -15.2053 -15.2053 -15.1441 -15.1441 -15.1357 -15.1357 -15.1254 -15.1254 -15.1237 -15.1237 -15.0798 -15.0798 -15.0364 -15.0364 -15.0159 -15.0159 -14.9943 -14.9943 -14.9893 -14.9893 -14.9695 -14.9695 -14.9301 -14.9301 -14.8809 -14.8809 -14.7985 -14.7985 -14.7623 -14.7623 -14.7340 -14.7340 -14.7099 -14.7099 -14.5764 -14.5764 -14.5703 -14.5703 6.2794 6.2794 6.5615 6.5615 6.9920 6.9920 7.1867 7.1867 7.3751 7.3751 7.4503 7.4503 10.5473 10.5473 10.6853 10.6853 11.1766 11.1766 11.4101 11.4101 11.7472 11.7472 12.1212 12.1212 12.8981 12.8981 13.0285 13.0285 13.1390 13.1390 13.2921 13.2921 13.3211 13.3211 13.5786 13.5786 13.8541 13.8541 13.9249 13.9249 14.3721 14.3721 14.4088 14.4088 14.4429 14.4429 14.6813 14.6813 14.8276 14.8276 15.0917 15.0917 15.1511 15.1511 15.2256 15.2256 15.3589 15.3589 15.4896 15.4896 15.6983 15.6983 15.9152 15.9152 16.4131 16.4131 16.4384 16.4384 16.5853 16.5853 16.7362 16.7362 16.8037 16.8037 17.0516 17.0516 17.2276 17.2276 17.6635 17.6635 17.7426 17.7426 17.7785 17.7785 17.9325 17.9325 18.1456 18.1456 18.4908 18.4908 18.5997 18.5997 18.6737 18.6737 18.8644 18.8644 18.9932 18.9932 19.3473 19.3473 19.6623 19.6623 19.8961 19.8961 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 0.3531 0.3531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8647 PWs) bands (ev): -50.8517 -50.8517 -50.8408 -50.8408 -50.8405 -50.8405 -50.8306 -50.8306 -50.8301 -50.8301 -50.8299 -50.8299 -50.5024 -50.5024 -50.5022 -50.5022 -50.3492 -50.3492 -50.3491 -50.3491 -23.7601 -23.7601 -23.7592 -23.7592 -23.7558 -23.7558 -23.7268 -23.7268 -23.7207 -23.7207 -23.6801 -23.6801 -23.5620 -23.5620 -23.5616 -23.5616 -23.2665 -23.2665 -23.2622 -23.2622 -15.4150 -15.4150 -15.4103 -15.4103 -15.2579 -15.2579 -15.2050 -15.2050 -15.1265 -15.1265 -15.1153 -15.1153 -15.1068 -15.1068 -15.0824 -15.0824 -15.0812 -15.0812 -15.0575 -15.0575 -14.9927 -14.9927 -14.9634 -14.9634 -14.9510 -14.9510 -14.9075 -14.9075 -14.8516 -14.8516 -14.8064 -14.8064 -14.6471 -14.6471 -14.6455 -14.6455 -14.0837 -14.0837 -14.0815 -14.0815 5.3321 5.3321 6.0242 6.0242 6.4896 6.4896 7.2497 7.2497 8.0105 8.0105 8.3250 8.3250 10.6343 10.6343 10.9291 10.9291 11.3738 11.3738 11.7641 11.7641 11.8227 11.8227 12.0641 12.0641 12.4884 12.4884 12.6016 12.6016 12.6765 12.6765 12.8005 12.8005 13.3440 13.3440 13.4072 13.4072 13.6823 13.6823 14.1391 14.1391 14.2202 14.2202 14.3800 14.3800 14.4332 14.4332 14.5166 14.5166 14.5666 14.5666 14.7414 14.7414 14.8256 14.8256 14.9327 14.9327 14.9533 14.9533 15.0049 15.0049 15.1859 15.1859 15.5489 15.5489 15.6887 15.6887 16.3190 16.3190 16.7039 16.7039 16.9010 16.9010 17.0918 17.0918 17.2100 17.2100 17.5443 17.5443 17.6756 17.6756 18.1720 18.1720 18.4836 18.4836 18.7496 18.7496 18.7572 18.7572 19.0492 19.0492 19.1287 19.1287 19.2805 19.2805 19.4544 19.4544 19.5365 19.5365 19.6445 19.6445 20.0393 20.0393 20.1353 20.1353 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 0.0276 0.0276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2908 ( 8659 PWs) bands (ev): -50.8497 -50.8497 -50.8397 -50.8397 -50.8395 -50.8395 -50.8327 -50.8327 -50.8310 -50.8310 -50.8310 -50.8310 -50.4880 -50.4880 -50.4878 -50.4878 -50.3640 -50.3640 -50.3639 -50.3639 -23.7571 -23.7571 -23.7562 -23.7562 -23.7486 -23.7486 -23.7303 -23.7303 -23.7247 -23.7247 -23.6875 -23.6875 -23.5297 -23.5297 -23.5286 -23.5286 -23.2909 -23.2909 -23.2867 -23.2867 -15.3257 -15.3257 -15.3154 -15.3154 -15.2519 -15.2519 -15.1725 -15.1725 -15.1273 -15.1273 -15.1236 -15.1236 -15.1102 -15.1102 -15.0980 -15.0980 -15.0747 -15.0747 -15.0334 -15.0334 -14.9951 -14.9951 -14.9673 -14.9673 -14.9420 -14.9420 -14.9132 -14.9132 -14.8406 -14.8406 -14.7958 -14.7958 -14.6746 -14.6746 -14.6623 -14.6623 -14.2278 -14.2278 -14.2250 -14.2250 5.5656 5.5656 6.2249 6.2249 6.6320 6.6320 7.2981 7.2981 7.9047 7.9047 7.9902 7.9902 10.7348 10.7348 10.7963 10.7963 11.1572 11.1572 11.2275 11.2275 12.0328 12.0328 12.1180 12.1180 12.6017 12.6017 12.7487 12.7487 12.9078 12.9078 13.3518 13.3518 13.4484 13.4484 13.6608 13.6608 13.7010 13.7010 13.8111 13.8111 14.0502 14.0502 14.2419 14.2419 14.4309 14.4309 14.6286 14.6286 14.8310 14.8310 14.8710 14.8710 14.9344 14.9344 15.0739 15.0739 15.1963 15.1963 15.2804 15.2804 15.3122 15.3122 15.6214 15.6214 15.7378 15.7378 16.1811 16.1811 16.5306 16.5306 16.7315 16.7315 16.9653 16.9653 17.4019 17.4019 17.4595 17.4595 17.6554 17.6554 17.9186 17.9186 18.2266 18.2266 18.4063 18.4063 18.5446 18.5446 18.8196 18.8196 18.9816 18.9816 19.0309 19.0309 19.3648 19.3648 19.4692 19.4692 19.5355 19.5355 19.8788 19.8788 19.9649 19.9649 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 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5816 ( 8646 PWs) bands (ev): -50.8445 -50.8445 -50.8379 -50.8379 -50.8370 -50.8370 -50.8369 -50.8369 -50.8336 -50.8336 -50.8336 -50.8336 -50.4500 -50.4500 -50.4499 -50.4499 -50.4026 -50.4026 -50.4026 -50.4026 -23.7493 -23.7493 -23.7469 -23.7469 -23.7390 -23.7390 -23.7348 -23.7348 -23.7298 -23.7298 -23.7065 -23.7065 -23.4493 -23.4493 -23.4470 -23.4470 -23.3581 -23.3581 -23.3548 -23.3548 -15.2340 -15.2340 -15.2046 -15.2046 -15.1452 -15.1452 -15.1375 -15.1375 -15.1278 -15.1278 -15.1209 -15.1209 -15.0781 -15.0781 -15.0275 -15.0275 -15.0182 -15.0182 -15.0017 -15.0017 -14.9922 -14.9922 -14.9652 -14.9652 -14.9325 -14.9325 -14.8792 -14.8792 -14.7987 -14.7987 -14.7619 -14.7619 -14.7342 -14.7342 -14.7099 -14.7099 -14.5761 -14.5761 -14.5706 -14.5706 6.2055 6.2055 6.7647 6.7647 6.9312 6.9312 7.1319 7.1319 7.3436 7.3436 7.4476 7.4476 10.6923 10.6923 10.8492 10.8492 11.0980 11.0980 11.2195 11.2195 11.5953 11.5953 12.0066 12.0066 12.9964 12.9964 13.0711 13.0711 13.2177 13.2177 13.3447 13.3447 13.5469 13.5469 13.6537 13.6537 13.7307 13.7307 13.9386 13.9386 14.2884 14.2884 14.4159 14.4159 14.4910 14.4910 14.5807 14.5807 14.8134 14.8134 15.0212 15.0212 15.1148 15.1148 15.2264 15.2264 15.3203 15.3203 15.4975 15.4975 15.6500 15.6500 15.9085 15.9085 16.2807 16.2807 16.3684 16.3684 16.5504 16.5504 16.7559 16.7559 16.9510 16.9510 17.1833 17.1833 17.3525 17.3525 17.7047 17.7047 17.9159 17.9159 17.9815 17.9815 18.0459 18.0459 18.1659 18.1659 18.4035 18.4035 18.4303 18.4303 18.5738 18.5738 18.6966 18.6966 19.0058 19.0058 19.1114 19.1114 19.6511 19.6511 19.8029 19.8029 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17.0433 ev ! total energy = -1477.09518724 Ry Harris-Foulkes estimate = -1477.09518724 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -216.06808919 Ry hartree contribution = 182.54129370 Ry xc contribution = -449.72918114 Ry ewald contribution = -993.83876451 Ry smearing contrib. (-TS) = -0.00044610 Ry convergence has been achieved in 9 iterations Writing output data file Ta5Ge3.save init_run : 4.85s CPU 4.99s WALL ( 1 calls) electrons : 125.22s CPU 126.24s WALL ( 1 calls) Called by init_run: wfcinit : 4.06s CPU 4.14s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 110.38s CPU 111.20s WALL ( 10 calls) sum_band : 13.66s CPU 13.80s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.05s CPU 0.06s WALL ( 10 calls) newd : 1.14s CPU 1.16s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 252 calls) cegterg : 108.54s CPU 109.30s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.66s CPU 1.67s WALL ( 120 calls) addusdens : 0.30s CPU 0.31s WALL ( 10 calls) Called by *egterg: h_psi : 61.39s CPU 62.19s WALL ( 540 calls) s_psi : 8.06s CPU 8.04s WALL ( 540 calls) g_psi : 0.06s CPU 0.06s WALL ( 408 calls) cdiaghg : 32.96s CPU 33.02s WALL ( 516 calls) cegterg:over : 4.18s CPU 4.20s WALL ( 408 calls) cegterg:upda : 2.34s CPU 2.37s WALL ( 408 calls) cegterg:last : 0.98s CPU 0.99s WALL ( 120 calls) cdiaghg:chol : 1.58s CPU 1.56s WALL ( 516 calls) cdiaghg:inve : 1.19s CPU 1.26s WALL ( 516 calls) cdiaghg:para : 2.63s CPU 2.57s WALL ( 1032 calls) Called by h_psi: h_psi:vloc : 49.56s CPU 50.30s WALL ( 540 calls) h_psi:vnl : 11.72s CPU 11.80s WALL ( 540 calls) add_vuspsi : 6.06s CPU 6.14s WALL ( 540 calls) General routines calbec : 7.81s CPU 7.76s WALL ( 660 calls) fft : 0.15s CPU 0.16s WALL ( 304 calls) ffts : 0.03s CPU 0.03s WALL ( 80 calls) fftw : 56.95s CPU 57.73s WALL ( 287016 calls) interpolate : 0.08s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 37.60s CPU 37.85s WALL ( 287400 calls) PWSCF : 2m16.63s CPU 2m19.08s WALL This run was terminated on: 22:36:45 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=