Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:47:51 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 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized 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 15 14 4 1091 908 134 Max 16 15 5 1110 929 146 Sum 1139 1019 293 79347 66337 10229 bravais-lattice index = 14 lattice parameter (alat) = 7.9368 a.u. unit-cell volume = 1522.4187 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 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)= 7.936849 celldm(2)= 1.073810 celldm(3)= 2.835714 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.073810 0.000000 ) a(3) = ( 0.000000 0.000000 2.835714 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.931264 -0.000000 ) b(3) = ( 0.000000 0.000000 0.352645 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Pb 14.00 207.20000 Pb( 1.00) Te 6.00 127.60000 Te( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5369048 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4178571 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5369048 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4178571 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5369048 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4178571 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5369048 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4178571 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1175483), wk = 0.0222222 k( 3) = ( 0.0000000 0.1862528 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1862528 0.1175483), wk = 0.0444444 k( 5) = ( 0.0000000 0.3725055 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.3725055 0.1175483), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.1175483), wk = 0.0444444 k( 9) = ( 0.1666667 0.1862528 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.1862528 0.1175483), wk = 0.0888889 k( 11) = ( 0.1666667 0.3725055 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.3725055 0.1175483), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.1175483), wk = 0.0444444 k( 15) = ( 0.3333333 0.1862528 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.1862528 0.1175483), wk = 0.0888889 k( 17) = ( 0.3333333 0.3725055 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3725055 0.1175483), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.1175483), wk = 0.0222222 k( 21) = ( -0.5000000 0.1862528 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.1862528 0.1175483), wk = 0.0444444 k( 23) = ( -0.5000000 0.3725055 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.3725055 0.1175483), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0444444 k( 9) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0444444 k( 15) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 17) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 21) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0444444 k( 23) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0444444 Dense grid: 79347 G-vectors FFT dimensions: ( 40, 40, 108) Smooth grid: 66337 G-vectors FFT dimensions: ( 36, 40, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 242, 96) NL pseudopotentials 0.50 Mb ( 121, 272) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1110) G-vector shells 0.00 Mb ( 563) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.42 Mb ( 242, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.80 Mb ( 272, 2, 96) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 79.99501, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 5.2 total cpu time spent up to now is 41.5 secs total energy = -654.06980094 Ry Harris-Foulkes estimate = -654.15622920 Ry estimated scf accuracy < 0.13485839 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 2.8 total cpu time spent up to now is 57.4 secs total energy = -654.10112372 Ry Harris-Foulkes estimate = -654.13158620 Ry estimated scf accuracy < 0.05186069 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-05, avg # of iterations = 2.0 total cpu time spent up to now is 70.7 secs total energy = -654.11387217 Ry Harris-Foulkes estimate = -654.11487445 Ry estimated scf accuracy < 0.00215621 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-06, avg # of iterations = 4.2 total cpu time spent up to now is 91.4 secs total energy = -654.11442261 Ry Harris-Foulkes estimate = -654.11489540 Ry estimated scf accuracy < 0.00096483 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 2.2 total cpu time spent up to now is 105.1 secs total energy = -654.11464116 Ry Harris-Foulkes estimate = -654.11466126 Ry estimated scf accuracy < 0.00004784 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-08, avg # of iterations = 2.1 total cpu time spent up to now is 120.6 secs total energy = -654.11465318 Ry Harris-Foulkes estimate = -654.11465369 Ry estimated scf accuracy < 0.00000147 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 2.8 total cpu time spent up to now is 136.6 secs total energy = -654.11465360 Ry Harris-Foulkes estimate = -654.11465359 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-11, avg # of iterations = 2.2 total cpu time spent up to now is 152.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8315 PWs) bands (ev): -8.2693 -8.2693 -8.2684 -8.2684 -8.2530 -8.2530 -8.2477 -8.2477 -8.2238 -8.2238 -8.2159 -8.2159 -8.2137 -8.2137 -8.2023 -8.2023 -5.8472 -5.8472 -5.8305 -5.8305 -5.7664 -5.7664 -5.7578 -5.7578 -5.7364 -5.7364 -5.7217 -5.7217 -5.7088 -5.7088 -5.6951 -5.6951 -5.6619 -5.6619 -5.6494 -5.6494 -5.6410 -5.6410 -5.6154 -5.6154 -3.8485 -3.8485 -3.4592 -3.4592 -2.0533 -2.0533 -1.1755 -1.1755 2.1950 2.1950 2.4298 2.4298 4.0668 4.0668 4.8500 4.8500 5.1003 5.1003 5.9318 5.9318 6.2921 6.2921 6.5451 6.5451 6.6238 6.6238 7.0214 7.0214 7.3356 7.3356 8.0573 8.0573 8.5198 8.5198 8.9433 8.9433 9.4324 9.4324 9.9449 9.9449 10.3902 10.3902 11.9631 11.9631 11.9874 11.9874 12.2381 12.2381 12.4677 12.4677 13.3641 13.3641 13.9473 13.9473 14.6255 14.6255 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 0.0000 0.0000 0.0000 0.0000 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 0.1175 ( 8315 PWs) bands (ev): -8.2692 -8.2692 -8.2688 -8.2688 -8.2517 -8.2517 -8.2490 -8.2490 -8.2226 -8.2226 -8.2195 -8.2195 -8.2091 -8.2091 -8.2043 -8.2043 -5.8436 -5.8436 -5.8354 -5.8354 -5.7637 -5.7637 -5.7594 -5.7594 -5.7328 -5.7328 -5.7257 -5.7257 -5.7053 -5.7053 -5.6986 -5.6986 -5.6607 -5.6607 -5.6562 -5.6562 -5.6307 -5.6307 -5.6196 -5.6196 -3.7736 -3.7736 -3.5862 -3.5862 -1.8165 -1.8165 -1.3863 -1.3863 2.2332 2.2332 2.3416 2.3416 4.4064 4.4064 4.7691 4.7691 5.1987 5.1987 5.7093 5.7093 6.1919 6.1919 6.2794 6.2794 7.0021 7.0021 7.0254 7.0254 7.4618 7.4618 7.7184 7.7184 8.4341 8.4341 8.5642 8.5642 9.7625 9.7625 9.9386 9.9386 11.1567 11.1567 11.7352 11.7352 11.7939 11.7939 12.0448 12.0448 13.0107 13.0107 13.4555 13.4555 14.1344 14.1344 14.4332 14.4332 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 0.0000 0.0000 0.0000 0.0000 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 0.1863-0.0000 ( 8307 PWs) bands (ev): -8.2688 -8.2688 -8.2657 -8.2657 -8.2554 -8.2554 -8.2498 -8.2498 -8.2221 -8.2221 -8.2141 -8.2141 -8.2135 -8.2135 -8.2022 -8.2022 -5.8380 -5.8380 -5.8247 -5.8247 -5.7776 -5.7776 -5.7640 -5.7640 -5.7350 -5.7350 -5.7187 -5.7187 -5.7120 -5.7120 -5.6929 -5.6929 -5.6594 -5.6594 -5.6515 -5.6515 -5.6399 -5.6399 -5.6207 -5.6207 -3.6011 -3.6011 -3.2200 -3.2200 -1.9870 -1.9870 -1.2814 -1.2814 1.4806 1.4806 2.1478 2.1478 3.3300 3.3300 4.0271 4.0271 4.8343 4.8343 6.3462 6.3462 6.6480 6.6480 7.1107 7.1107 7.2888 7.2888 7.4344 7.4344 7.6723 7.6723 8.1767 8.1767 8.8231 8.8231 9.1713 9.1713 9.4886 9.4886 9.9509 9.9509 10.2035 10.2035 11.7186 11.7186 11.9010 11.9010 12.2094 12.2094 12.6866 12.6866 12.9397 12.9397 13.5144 13.5144 14.0864 14.0864 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1863 0.1175 ( 8298 PWs) bands (ev): -8.2682 -8.2682 -8.2667 -8.2667 -8.2538 -8.2538 -8.2511 -8.2511 -8.2210 -8.2210 -8.2182 -8.2182 -8.2086 -8.2086 -8.2041 -8.2041 -5.8351 -5.8351 -5.8286 -5.8286 -5.7737 -5.7737 -5.7671 -5.7671 -5.7318 -5.7318 -5.7247 -5.7247 -5.7056 -5.7056 -5.6970 -5.6970 -5.6582 -5.6582 -5.6550 -5.6550 -5.6330 -5.6330 -5.6242 -5.6242 -3.5279 -3.5279 -3.3447 -3.3447 -1.7841 -1.7841 -1.4387 -1.4387 1.5877 1.5877 1.8940 1.8940 3.5663 3.5663 3.9108 3.9108 5.2377 5.2377 6.1905 6.1905 6.5303 6.5303 6.6583 6.6583 7.3867 7.3867 7.5481 7.5481 7.7757 7.7757 8.0297 8.0297 8.7557 8.7557 9.0463 9.0463 9.4911 9.4911 9.8094 9.8094 11.0464 11.0464 11.7153 11.7153 12.0447 12.0447 12.1598 12.1598 12.7433 12.7433 13.0569 13.0569 13.3230 13.3230 13.6742 13.6742 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 0.0000 0.0000 0.0000 0.0000 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 0.3725-0.0000 ( 8258 PWs) bands (ev): -8.2656 -8.2656 -8.2609 -8.2609 -8.2603 -8.2603 -8.2549 -8.2549 -8.2182 -8.2182 -8.2149 -8.2149 -8.2088 -8.2088 -8.2040 -8.2040 -5.8168 -5.8168 -5.8108 -5.8108 -5.7972 -5.7972 -5.7850 -5.7850 -5.7317 -5.7317 -5.7243 -5.7243 -5.7056 -5.7056 -5.6947 -5.6947 -5.6537 -5.6537 -5.6507 -5.6507 -5.6360 -5.6360 -5.6295 -5.6295 -2.9244 -2.9244 -2.5780 -2.5780 -2.1577 -2.1577 -1.8005 -1.8005 0.9897 0.9897 1.7634 1.7634 2.0393 2.0393 2.8482 2.8482 5.4886 5.4886 6.6281 6.6281 7.1994 7.1994 7.5405 7.5405 7.8872 7.8872 8.0535 8.0535 8.2189 8.2189 8.4649 8.4649 8.7155 8.7155 9.2546 9.2546 9.5964 9.5964 9.9964 9.9964 10.5087 10.5087 11.3273 11.3273 11.4568 11.4568 11.7564 11.7564 12.0064 12.0064 12.5424 12.5424 12.6545 12.6545 12.9047 12.9048 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 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 0.3725 0.1175 ( 8293 PWs) bands (ev): -8.2650 -8.2650 -8.2633 -8.2633 -8.2578 -8.2578 -8.2557 -8.2557 -8.2176 -8.2176 -8.2160 -8.2160 -8.2074 -8.2074 -8.2050 -8.2050 -5.8155 -5.8155 -5.8126 -5.8126 -5.7944 -5.7944 -5.7883 -5.7883 -5.7289 -5.7289 -5.7248 -5.7248 -5.7041 -5.7041 -5.6984 -5.6984 -5.6527 -5.6527 -5.6512 -5.6512 -5.6343 -5.6343 -5.6310 -5.6310 -2.8624 -2.8624 -2.7022 -2.7022 -2.0326 -2.0326 -1.8670 -1.8670 1.1514 1.1514 1.5372 1.5372 2.2025 2.2025 2.6080 2.6080 6.0022 6.0022 6.9541 6.9541 7.1892 7.1892 7.3460 7.3460 7.4746 7.4746 7.8822 7.8822 8.1308 8.1308 8.3169 8.3169 8.7111 8.7111 8.9634 8.9634 9.7830 9.7830 9.9372 9.9372 10.7287 10.7287 11.1960 11.1960 11.7760 11.7760 11.9112 11.9112 12.1714 12.1714 12.4277 12.4277 12.8878 12.8878 13.1380 13.1380 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 8297 PWs) bands (ev): -8.2817 -8.2817 -8.2608 -8.2608 -8.2483 -8.2483 -8.2443 -8.2443 -8.2287 -8.2287 -8.2165 -8.2165 -8.2103 -8.2103 -8.2047 -8.2047 -5.8568 -5.8568 -5.8201 -5.8201 -5.7881 -5.7881 -5.7418 -5.7418 -5.7380 -5.7380 -5.7174 -5.7174 -5.7096 -5.7096 -5.7093 -5.7093 -5.6579 -5.6579 -5.6459 -5.6459 -5.6397 -5.6397 -5.6226 -5.6226 -3.6026 -3.6026 -3.2201 -3.2201 -1.8551 -1.8551 -1.0258 -1.0258 1.6755 1.6755 1.7859 1.7859 3.7919 3.7919 3.9775 3.9775 4.7745 4.7745 6.1508 6.1508 6.4169 6.4169 6.6875 6.6875 6.7837 6.7837 7.1291 7.1291 7.8749 7.8749 8.0407 8.0407 8.5726 8.5726 9.1161 9.1161 9.5705 9.5705 9.6364 9.6364 10.5128 10.5128 12.0509 12.0509 12.3821 12.3821 12.6788 12.6788 12.8002 12.8002 12.8880 12.8880 13.6234 13.6234 14.1012 14.1016 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1175 ( 8294 PWs) bands (ev): -8.2816 -8.2816 -8.2609 -8.2609 -8.2483 -8.2483 -8.2442 -8.2442 -8.2286 -8.2286 -8.2160 -8.2160 -8.2106 -8.2106 -8.2050 -8.2050 -5.8559 -5.8559 -5.8222 -5.8222 -5.7869 -5.7869 -5.7474 -5.7474 -5.7293 -5.7293 -5.7204 -5.7204 -5.7105 -5.7105 -5.7081 -5.7081 -5.6568 -5.6568 -5.6517 -5.6517 -5.6326 -5.6326 -5.6252 -5.6252 -3.5291 -3.5291 -3.3450 -3.3450 -1.6274 -1.6274 -1.2202 -1.2202 1.6807 1.6807 1.7398 1.7398 3.8668 3.8668 3.9919 3.9919 5.0596 5.0596 5.8376 5.8376 6.3042 6.3042 6.5333 6.5333 7.0693 7.0693 7.2788 7.2788 7.7549 7.7549 7.9157 7.9157 8.4005 8.4005 8.7353 8.7353 9.7458 9.7458 9.8045 9.8045 11.1785 11.1785 11.8927 11.8927 12.5348 12.5348 12.6170 12.6170 12.8426 12.8426 13.0214 13.0214 13.4958 13.4958 13.7543 13.7543 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1863-0.0000 ( 8291 PWs) bands (ev): -8.2811 -8.2811 -8.2641 -8.2641 -8.2481 -8.2481 -8.2450 -8.2450 -8.2278 -8.2278 -8.2159 -8.2159 -8.2097 -8.2097 -8.2043 -8.2043 -5.8572 -5.8572 -5.8139 -5.8139 -5.8008 -5.8008 -5.7479 -5.7479 -5.7427 -5.7427 -5.7210 -5.7210 -5.7085 -5.7085 -5.7016 -5.7016 -5.6563 -5.6563 -5.6450 -5.6450 -5.6385 -5.6385 -5.6248 -5.6248 -3.3547 -3.3547 -2.9832 -2.9832 -1.7859 -1.7859 -1.1228 -1.1228 1.2659 1.2659 1.8434 1.8434 3.1728 3.1728 3.6508 3.6508 4.9080 4.9080 5.4320 5.4320 5.7764 5.7764 6.7336 6.7336 7.0085 7.0085 7.9231 7.9231 8.0508 8.0508 8.2623 8.2623 8.9726 8.9726 9.1801 9.1801 9.3298 9.3298 9.6534 9.6534 10.5607 10.5607 11.7997 11.7997 11.8535 11.8535 12.3458 12.3458 12.7889 12.7889 13.4845 13.4845 13.5822 13.5822 13.7283 13.7283 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1863 0.1175 ( 8281 PWs) bands (ev): -8.2811 -8.2811 -8.2641 -8.2641 -8.2479 -8.2479 -8.2453 -8.2453 -8.2277 -8.2277 -8.2156 -8.2156 -8.2094 -8.2094 -8.2049 -8.2049 -5.8564 -5.8564 -5.8162 -5.8162 -5.7989 -5.7989 -5.7532 -5.7532 -5.7345 -5.7345 -5.7251 -5.7251 -5.7064 -5.7064 -5.7029 -5.7029 -5.6548 -5.6548 -5.6497 -5.6497 -5.6331 -5.6331 -5.6270 -5.6270 -3.2833 -3.2833 -3.1046 -3.1046 -1.5928 -1.5928 -1.2680 -1.2680 1.3672 1.3672 1.6422 1.6422 3.3138 3.3138 3.5422 3.5422 5.2593 5.2593 5.5117 5.5117 5.8653 5.8653 6.3942 6.3942 6.9176 6.9176 7.2813 7.2813 8.3010 8.3010 8.3784 8.3784 9.0066 9.0066 9.0910 9.0910 9.3891 9.3891 9.6430 9.6430 11.2314 11.2314 11.6930 11.6930 12.0499 12.0499 12.3400 12.3400 12.7300 12.7300 13.2836 13.2836 13.6312 13.6312 13.7246 13.7246 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3725-0.0000 ( 8292 PWs) bands (ev): -8.2784 -8.2784 -8.2716 -8.2716 -8.2490 -8.2490 -8.2465 -8.2465 -8.2230 -8.2230 -8.2169 -8.2169 -8.2094 -8.2094 -8.2033 -8.2033 -5.8540 -5.8540 -5.8313 -5.8313 -5.7930 -5.7930 -5.7634 -5.7634 -5.7481 -5.7481 -5.7308 -5.7308 -5.7030 -5.7030 -5.6916 -5.6916 -5.6543 -5.6543 -5.6408 -5.6408 -5.6354 -5.6354 -5.6276 -5.6276 -2.6854 -2.6854 -2.3552 -2.3552 -1.9443 -1.9443 -1.6094 -1.6094 1.0456 1.0456 1.8452 1.8452 2.0336 2.0336 2.7994 2.7994 5.5398 5.5398 5.6577 5.6577 5.9434 5.9434 6.4513 6.4513 6.6273 6.6273 7.2223 7.2223 8.1827 8.1827 8.5991 8.5991 8.7916 8.7916 9.0220 9.0220 9.4048 9.4048 9.4785 9.4785 10.9190 10.9190 11.4776 11.4776 12.0783 12.0783 12.3186 12.3186 12.5639 12.5639 13.2064 13.2064 13.6607 13.6607 14.2618 14.2618 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3725 0.1175 ( 8296 PWs) bands (ev): -8.2783 -8.2783 -8.2716 -8.2716 -8.2484 -8.2484 -8.2471 -8.2471 -8.2229 -8.2229 -8.2172 -8.2172 -8.2078 -8.2078 -8.2046 -8.2046 -5.8524 -5.8524 -5.8333 -5.8333 -5.7909 -5.7909 -5.7690 -5.7690 -5.7417 -5.7417 -5.7338 -5.7338 -5.7001 -5.7001 -5.6943 -5.6943 -5.6515 -5.6515 -5.6453 -5.6453 -5.6322 -5.6322 -5.6288 -5.6288 -2.6259 -2.6259 -2.4724 -2.4724 -1.8278 -1.8278 -1.6722 -1.6722 1.2053 1.2053 1.5857 1.5857 2.2288 2.2288 2.5938 2.5938 5.6428 5.6428 5.7824 5.7824 6.1993 6.1993 6.4171 6.4171 6.6231 6.6231 7.4573 7.4573 7.6199 7.6199 8.2833 8.2833 8.7633 8.7633 8.9815 8.9815 9.2881 9.2881 9.4378 9.4378 11.4282 11.4282 11.8307 11.8307 12.0582 12.0582 12.4588 12.4588 12.7811 12.7811 13.0662 13.0662 13.5870 13.5870 14.0319 14.0319 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 8283 PWs) bands (ev): -8.2809 -8.2809 -8.2605 -8.2605 -8.2517 -8.2517 -8.2417 -8.2417 -8.2321 -8.2321 -8.2174 -8.2174 -8.2085 -8.2085 -8.2072 -8.2072 -5.8479 -5.8479 -5.8218 -5.8218 -5.8076 -5.8076 -5.7715 -5.7715 -5.7290 -5.7290 -5.7191 -5.7191 -5.7120 -5.7120 -5.7050 -5.7050 -5.6493 -5.6493 -5.6387 -5.6387 -5.6352 -5.6352 -5.6310 -5.6310 -2.8983 -2.8983 -2.5471 -2.5471 -1.3932 -1.3932 -0.9457 -0.9457 0.6458 0.6458 0.9167 0.9167 2.0714 2.0714 2.7965 2.7965 5.2060 5.2060 6.6048 6.6048 6.8543 6.8543 7.1317 7.1317 7.2869 7.2869 7.4620 7.4620 8.1099 8.1099 8.3737 8.3737 8.5861 8.5861 8.7860 8.7860 9.2599 9.2599 9.5434 9.5434 10.7332 10.7332 11.4278 11.4278 11.5543 11.5543 12.1044 12.1044 12.3373 12.3373 12.6426 12.6426 12.8416 12.8416 13.3539 13.3539 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1175 ( 8272 PWs) bands (ev): -8.2807 -8.2807 -8.2612 -8.2612 -8.2512 -8.2512 -8.2423 -8.2423 -8.2316 -8.2316 -8.2162 -8.2162 -8.2107 -8.2107 -8.2060 -8.2060 -5.8471 -5.8471 -5.8228 -5.8228 -5.8061 -5.8061 -5.7755 -5.7755 -5.7248 -5.7248 -5.7193 -5.7193 -5.7111 -5.7111 -5.7069 -5.7069 -5.6475 -5.6475 -5.6426 -5.6426 -5.6336 -5.6336 -5.6309 -5.6309 -2.8303 -2.8303 -2.6609 -2.6609 -1.2419 -1.2419 -1.0217 -1.0217 0.6641 0.6641 0.8040 0.8040 2.2467 2.2467 2.6074 2.6074 5.6007 5.6007 6.4469 6.4469 6.7338 6.7338 6.9231 6.9231 7.5074 7.5074 7.6964 7.6964 8.0550 8.0550 8.1851 8.1851 8.3544 8.3544 8.7859 8.7859 9.1440 9.1440 9.3400 9.3400 11.0325 11.0325 11.5201 11.5201 11.9097 11.9097 12.2411 12.2411 12.4349 12.4349 12.7485 12.7485 13.0875 13.0875 13.3240 13.3240 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1863-0.0000 ( 8288 PWs) bands (ev): -8.2823 -8.2823 -8.2658 -8.2658 -8.2525 -8.2525 -8.2454 -8.2454 -8.2305 -8.2305 -8.2149 -8.2149 -8.2116 -8.2116 -8.2046 -8.2046 -5.8573 -5.8573 -5.8285 -5.8285 -5.8199 -5.8199 -5.7844 -5.7844 -5.7319 -5.7319 -5.7220 -5.7220 -5.7081 -5.7081 -5.6996 -5.6996 -5.6484 -5.6484 -5.6394 -5.6394 -5.6303 -5.6303 -5.6253 -5.6253 -2.6591 -2.6591 -2.3256 -2.3256 -1.3265 -1.3265 -0.9502 -0.9502 0.6888 0.6888 1.1776 1.1776 2.1232 2.1232 2.6679 2.6679 5.1993 5.1993 5.4105 5.4105 5.6352 5.6352 6.2740 6.2740 7.1109 7.1109 7.5329 7.5329 7.7737 7.7737 8.0307 8.0307 8.3790 8.3790 8.6261 8.6261 8.9805 8.9805 9.3140 9.3140 10.7072 10.7072 11.7878 11.7878 12.2687 12.2687 12.6139 12.6139 12.9769 12.9769 13.4449 13.4449 13.8427 13.8427 14.1550 14.1550 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.1863 0.1175 ( 8289 PWs) bands (ev): -8.2822 -8.2822 -8.2660 -8.2660 -8.2524 -8.2524 -8.2458 -8.2458 -8.2301 -8.2301 -8.2140 -8.2140 -8.2123 -8.2123 -8.2049 -8.2049 -5.8568 -5.8568 -5.8300 -5.8300 -5.8165 -5.8165 -5.7883 -5.7883 -5.7290 -5.7290 -5.7232 -5.7232 -5.7062 -5.7062 -5.7019 -5.7019 -5.6458 -5.6458 -5.6408 -5.6408 -5.6301 -5.6301 -5.6262 -5.6262 -2.5942 -2.5942 -2.4334 -2.4334 -1.2009 -1.2009 -1.0171 -1.0171 0.7747 0.7747 1.0173 1.0173 2.2587 2.2587 2.5278 2.5278 5.2503 5.2503 5.3895 5.3895 6.0327 6.0327 6.3171 6.3171 6.9115 6.9115 7.2639 7.2639 7.7626 7.7626 7.8805 7.8805 8.3249 8.3249 8.5289 8.5289 9.0568 9.0568 9.2908 9.2908 11.4858 11.4858 11.8517 11.8517 12.1873 12.1873 12.6114 12.6114 12.9388 12.9388 13.3444 13.3444 13.6229 13.6229 13.9173 13.9173 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3725-0.0000 ( 8285 PWs) bands (ev): -8.2827 -8.2827 -8.2758 -8.2758 -8.2543 -8.2543 -8.2521 -8.2521 -8.2253 -8.2253 -8.2165 -8.2165 -8.2111 -8.2111 -8.2029 -8.2029 -5.8686 -5.8686 -5.8564 -5.8564 -5.8232 -5.8232 -5.8050 -5.8050 -5.7370 -5.7370 -5.7305 -5.7305 -5.6988 -5.6988 -5.6905 -5.6905 -5.6466 -5.6466 -5.6378 -5.6378 -5.6208 -5.6208 -5.6187 -5.6187 -2.0436 -2.0436 -1.7711 -1.7711 -1.4348 -1.4348 -1.1998 -1.1998 1.0446 1.0446 1.7494 1.7494 1.8021 1.8021 2.2951 2.2951 4.5425 4.5425 5.0495 5.0495 5.1054 5.1054 5.7972 5.7972 5.9269 5.9269 6.8017 6.8017 7.0091 7.0091 7.3263 7.3263 7.8336 7.8336 8.0296 8.0296 8.6838 8.6838 9.0401 9.0401 11.2164 11.2164 12.4283 12.4283 13.4178 13.4178 13.6523 13.6523 13.9839 13.9839 14.2211 14.2211 14.4269 14.4269 14.6513 14.6513 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3725 0.1175 ( 8253 PWs) bands (ev): -8.2825 -8.2825 -8.2760 -8.2760 -8.2544 -8.2544 -8.2522 -8.2522 -8.2248 -8.2248 -8.2178 -8.2178 -8.2089 -8.2089 -8.2042 -8.2042 -5.8677 -5.8677 -5.8570 -5.8570 -5.8201 -5.8201 -5.8090 -5.8090 -5.7356 -5.7356 -5.7313 -5.7313 -5.6977 -5.6977 -5.6936 -5.6936 -5.6423 -5.6423 -5.6372 -5.6372 -5.6222 -5.6222 -5.6203 -5.6203 -1.9927 -1.9927 -1.8648 -1.8648 -1.3528 -1.3528 -1.2432 -1.2432 1.1795 1.1795 1.4902 1.4902 1.9898 1.9898 2.1949 2.1949 4.6586 4.6586 4.9179 4.9179 5.2161 5.2161 5.5657 5.5657 6.2494 6.2494 6.7212 6.7212 6.9279 6.9279 7.4047 7.4047 7.7562 7.7562 8.2292 8.2292 8.5144 8.5144 8.8912 8.8912 11.8006 11.8006 12.2917 12.2917 12.9365 12.9365 13.3376 13.3376 13.7714 13.7714 13.9153 13.9153 14.8818 14.8818 15.0138 15.0138 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 8298 PWs) bands (ev): -8.2680 -8.2680 -8.2680 -8.2680 -8.2525 -8.2525 -8.2525 -8.2525 -8.2237 -8.2237 -8.2237 -8.2237 -8.2075 -8.2075 -8.2075 -8.2075 -5.8266 -5.8266 -5.8266 -5.8266 -5.8102 -5.8102 -5.8102 -5.8102 -5.7189 -5.7189 -5.7189 -5.7189 -5.7092 -5.7092 -5.7092 -5.7092 -5.6402 -5.6402 -5.6402 -5.6402 -5.6321 -5.6321 -5.6321 -5.6321 -1.8490 -1.8490 -1.8490 -1.8490 -1.6348 -1.6348 -1.6348 -1.6348 0.6966 0.6966 0.6966 0.6966 1.4726 1.4726 1.4726 1.4726 6.1315 6.1315 6.1315 6.1315 7.4173 7.4173 7.4173 7.4173 7.7533 7.7533 7.7533 7.7533 8.2107 8.2107 8.2107 8.2107 8.6046 8.6046 8.6046 8.6046 8.9681 8.9681 8.9681 8.9681 11.2584 11.2584 11.2584 11.2584 11.5356 11.5356 11.5356 11.5356 12.0450 12.0450 12.0450 12.0450 12.5716 12.5716 12.5716 12.5716 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.0000 0.1175 ( 8270 PWs) bands (ev): -8.2675 -8.2675 -8.2675 -8.2675 -8.2535 -8.2535 -8.2535 -8.2535 -8.2228 -8.2228 -8.2228 -8.2228 -8.2079 -8.2079 -8.2079 -8.2079 -5.8230 -5.8230 -5.8230 -5.8230 -5.8145 -5.8145 -5.8145 -5.8145 -5.7163 -5.7163 -5.7163 -5.7163 -5.7110 -5.7110 -5.7110 -5.7110 -5.6386 -5.6386 -5.6386 -5.6386 -5.6338 -5.6338 -5.6338 -5.6338 -1.8022 -1.8022 -1.8022 -1.8022 -1.6958 -1.6958 -1.6958 -1.6958 0.8790 0.8790 0.8790 0.8790 1.2629 1.2629 1.2629 1.2629 6.5042 6.5042 6.5042 6.5042 7.1978 7.1978 7.1978 7.1978 7.7486 7.7486 7.7486 7.7486 8.0891 8.0891 8.0891 8.0891 8.5096 8.5096 8.5096 8.5096 8.8085 8.8085 8.8085 8.8085 11.4621 11.4621 11.4621 11.4621 11.7068 11.7068 11.7068 11.7068 12.2629 12.2629 12.2629 12.2629 12.5562 12.5562 12.5562 12.5562 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1863 0.0000 ( 8264 PWs) bands (ev): -8.2733 -8.2733 -8.2672 -8.2672 -8.2586 -8.2586 -8.2560 -8.2560 -8.2268 -8.2268 -8.2167 -8.2167 -8.2113 -8.2113 -8.2047 -8.2047 -5.8395 -5.8395 -5.8356 -5.8356 -5.8333 -5.8333 -5.8164 -5.8164 -5.7268 -5.7268 -5.7214 -5.7214 -5.7054 -5.7054 -5.7003 -5.7003 -5.6403 -5.6403 -5.6403 -5.6403 -5.6271 -5.6271 -5.6219 -5.6219 -1.6699 -1.6699 -1.6667 -1.6667 -1.4823 -1.4823 -1.4754 -1.4754 0.8703 0.8703 0.8804 0.8804 1.5382 1.5382 1.5418 1.5418 5.7786 5.7786 5.8238 5.8238 6.1118 6.1118 6.3070 6.3070 6.7321 6.7321 6.9137 6.9137 7.2731 7.2731 7.5209 7.5209 7.9988 7.9988 8.3992 8.3992 9.0479 9.0479 9.1972 9.1972 11.0387 11.0387 11.4256 11.4256 12.6763 12.6763 12.7757 12.7757 13.0935 13.0935 13.5940 13.5940 13.8139 13.8139 13.9319 13.9319 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1863 0.1175 ( 8280 PWs) bands (ev): -8.2731 -8.2731 -8.2663 -8.2663 -8.2597 -8.2597 -8.2565 -8.2565 -8.2261 -8.2261 -8.2158 -8.2158 -8.2120 -8.2120 -8.2050 -8.2050 -5.8381 -5.8381 -5.8347 -5.8347 -5.8313 -5.8313 -5.8213 -5.8213 -5.7260 -5.7260 -5.7201 -5.7201 -5.7064 -5.7064 -5.7020 -5.7020 -5.6384 -5.6384 -5.6373 -5.6373 -5.6286 -5.6286 -5.6241 -5.6241 -1.6286 -1.6286 -1.6258 -1.6258 -1.5342 -1.5342 -1.5274 -1.5274 1.0299 1.0299 1.0356 1.0356 1.3630 1.3630 1.3640 1.3640 5.9001 5.9001 5.9123 5.9123 6.1198 6.1198 6.2710 6.2710 6.8145 6.8145 6.9254 6.9254 7.4266 7.4266 7.4637 7.4637 8.0493 8.0493 8.2342 8.2342 8.7247 8.7247 8.7731 8.7731 11.7284 11.7284 12.0457 12.0457 12.6044 12.6044 12.6551 12.6551 12.9387 12.9387 13.3047 13.3047 13.6443 13.6443 13.7055 13.7055 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.3725 0.0000 ( 8282 PWs) bands (ev): -8.2764 -8.2764 -8.2717 -8.2717 -8.2665 -8.2665 -8.2643 -8.2643 -8.2234 -8.2234 -8.2179 -8.2179 -8.2085 -8.2085 -8.2047 -8.2047 -5.8584 -5.8584 -5.8570 -5.8570 -5.8494 -5.8494 -5.8394 -5.8394 -5.7336 -5.7336 -5.7296 -5.7296 -5.6939 -5.6939 -5.6929 -5.6929 -5.6387 -5.6387 -5.6380 -5.6380 -5.6148 -5.6148 -5.6126 -5.6126 -1.3135 -1.3135 -1.3124 -1.3124 -1.2115 -1.2115 -1.2063 -1.2063 1.2384 1.2384 1.2494 1.2494 1.5682 1.5682 1.5748 1.5748 4.7845 4.7845 4.8007 4.8007 5.3051 5.3051 5.3264 5.3264 5.9027 5.9027 5.9624 5.9624 6.6131 6.6131 6.6314 6.6314 7.4648 7.4648 7.6574 7.6574 8.6033 8.6033 8.6902 8.6902 12.1031 12.1031 12.2927 12.2927 13.1292 13.1292 13.2247 13.2247 14.3497 14.3497 14.4065 14.4065 14.8464 14.8464 14.9136 14.9136 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.3725 0.1175 ( 8288 PWs) bands (ev): -8.2763 -8.2763 -8.2711 -8.2711 -8.2672 -8.2672 -8.2644 -8.2644 -8.2230 -8.2230 -8.2175 -8.2175 -8.2088 -8.2088 -8.2050 -8.2050 -5.8579 -5.8579 -5.8549 -5.8549 -5.8498 -5.8498 -5.8416 -5.8416 -5.7330 -5.7330 -5.7289 -5.7289 -5.6961 -5.6961 -5.6953 -5.6953 -5.6347 -5.6347 -5.6334 -5.6334 -5.6172 -5.6172 -5.6155 -5.6155 -1.2961 -1.2961 -1.2948 -1.2948 -1.2312 -1.2312 -1.2266 -1.2266 1.3171 1.3171 1.3217 1.3217 1.4871 1.4871 1.4876 1.4876 4.9329 4.9329 4.9356 4.9356 5.2709 5.2709 5.3169 5.3169 5.8277 5.8277 5.8308 5.8308 6.3353 6.3353 6.3738 6.3738 7.9454 7.9454 8.0171 8.0171 8.5953 8.5953 8.6238 8.6238 12.0137 12.0137 12.0864 12.0864 12.6440 12.6440 12.6640 12.6640 14.6721 14.6721 14.7810 14.7810 15.0448 15.0448 15.0788 15.0788 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 0.0000 0.0000 0.0000 0.0000 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 10.1005 ev ! total energy = -654.11465361 Ry Harris-Foulkes estimate = -654.11465361 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -164.49389363 Ry hartree contribution = 135.47037386 Ry xc contribution = -196.59655044 Ry ewald contribution = -428.49458299 Ry smearing contrib. (-TS) = -0.00000040 Ry convergence has been achieved in 8 iterations Writing output data file TePb.save init_run : 4.82s CPU 4.95s WALL ( 1 calls) electrons : 143.94s CPU 145.18s WALL ( 1 calls) Called by init_run: wfcinit : 4.49s CPU 4.56s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 124.60s CPU 125.60s WALL ( 9 calls) sum_band : 18.44s CPU 18.65s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.03s WALL ( 9 calls) newd : 0.84s CPU 0.87s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.14s WALL ( 456 calls) cegterg : 122.61s CPU 123.46s WALL ( 216 calls) Called by sum_band: sum_band:bec : 1.90s CPU 1.98s WALL ( 216 calls) addusdens : 0.28s CPU 0.29s WALL ( 9 calls) Called by *egterg: h_psi : 81.31s CPU 82.12s WALL ( 895 calls) s_psi : 4.62s CPU 4.65s WALL ( 895 calls) g_psi : 0.06s CPU 0.05s WALL ( 655 calls) cdiaghg : 32.03s CPU 32.11s WALL ( 847 calls) cegterg:over : 3.94s CPU 3.96s WALL ( 655 calls) cegterg:upda : 1.97s CPU 1.96s WALL ( 655 calls) cegterg:last : 0.78s CPU 0.76s WALL ( 216 calls) cdiaghg:chol : 1.21s CPU 1.19s WALL ( 847 calls) cdiaghg:inve : 0.83s CPU 0.83s WALL ( 847 calls) cdiaghg:para : 3.00s CPU 3.09s WALL ( 1694 calls) Called by h_psi: h_psi:vloc : 73.78s CPU 74.56s WALL ( 895 calls) h_psi:vnl : 7.44s CPU 7.47s WALL ( 895 calls) add_vuspsi : 3.74s CPU 3.71s WALL ( 895 calls) General routines calbec : 5.13s CPU 5.12s WALL ( 1111 calls) fft : 0.16s CPU 0.16s WALL ( 273 calls) ffts : 0.03s CPU 0.03s WALL ( 72 calls) fftw : 87.00s CPU 88.00s WALL ( 270968 calls) interpolate : 0.06s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 74.27s CPU 75.16s WALL ( 271313 calls) PWSCF : 2m38.63s CPU 2m43.95s WALL This run was terminated on: 8:50:35 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=