Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:26:59 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 271 190 52 8271 4850 692 Max 272 191 53 8273 4863 694 Sum 9761 6845 1885 297789 174779 24969 bravais-lattice index = 14 lattice parameter (alat) = 21.1649 a.u. unit-cell volume = 3888.8711 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 292.00 number of Kohn-Sham states= 350 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 274.0000 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)= 21.164931 celldm(2)= 1.000000 celldm(3)= 0.410179 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.410179 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 2.437963 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 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. # 3 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Ca 10.00 40.07800 Ca( 1.00) Sn 14.00 118.71000 Sn( 1.00) Ni 10.00 58.69340 Ni( 1.00) 8 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 1.00 -1.00 0.71 -0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E i 5 inversion -i -5 inversion E S4^3 8 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -8 inv. 90 deg rotation - cart. axis [0,0,1] E s_h 6 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -6 inv. 180 deg rotation - cart. axis [0,0,1] E S4 7 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -7 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.4875925), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.9751850), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.4875925), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.9751850), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.4875925), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.9751850), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.1777778 Dense grid: 297789 G-vectors FFT dimensions: ( 120, 120, 45) Smooth grid: 174779 G-vectors FFT dimensions: ( 96, 96, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.48 Mb ( 1214, 350) NL pseudopotentials 7.56 Mb ( 607, 816) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.06 Mb ( 8273) G-vector shells 0.03 Mb ( 3788) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 25.93 Mb ( 1214, 1400) Each subspace H/S matrix 1.87 Mb ( 350, 350) Each matrix 8.72 Mb ( 816, 2, 350) Arrays for rho mixing 3.52 Mb ( 28800, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 291.95079, renormalised to 292.00000 Starting wfc are 418 randomized atomic wfcs total cpu time spent up to now is 19.6 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.7 total cpu time spent up to now is 92.3 secs total energy = -3042.37240060 Ry Harris-Foulkes estimate = -3047.14261779 Ry estimated scf accuracy < 5.49273802 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-03, avg # of iterations = 7.8 total cpu time spent up to now is 202.3 secs total energy = -3032.70984211 Ry Harris-Foulkes estimate = -3076.89273837 Ry estimated scf accuracy < 296.97634192 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-03, avg # of iterations = 5.3 total cpu time spent up to now is 287.1 secs total energy = -3045.24857576 Ry Harris-Foulkes estimate = -3048.12181406 Ry estimated scf accuracy < 17.09928540 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-03, avg # of iterations = 5.0 total cpu time spent up to now is 339.2 secs total energy = -3046.54933185 Ry Harris-Foulkes estimate = -3046.67779635 Ry estimated scf accuracy < 0.62831283 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 8.7 total cpu time spent up to now is 413.2 secs total energy = -3046.57401581 Ry Harris-Foulkes estimate = -3046.62012627 Ry estimated scf accuracy < 0.36763240 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 3.0 total cpu time spent up to now is 453.0 secs total energy = -3046.55718961 Ry Harris-Foulkes estimate = -3046.59218046 Ry estimated scf accuracy < 0.19448454 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-05, avg # of iterations = 7.6 total cpu time spent up to now is 507.7 secs total energy = -3046.57082075 Ry Harris-Foulkes estimate = -3046.57376273 Ry estimated scf accuracy < 0.00870295 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-06, avg # of iterations = 8.8 total cpu time spent up to now is 626.2 secs total energy = -3046.57419143 Ry Harris-Foulkes estimate = -3046.57483744 Ry estimated scf accuracy < 0.00331224 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 1.0 total cpu time spent up to now is 661.3 secs total energy = -3046.57415177 Ry Harris-Foulkes estimate = -3046.57436251 Ry estimated scf accuracy < 0.00073488 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 6.0 total cpu time spent up to now is 723.1 secs total energy = -3046.57432028 Ry Harris-Foulkes estimate = -3046.57434237 Ry estimated scf accuracy < 0.00005756 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-08, avg # of iterations = 4.3 total cpu time spent up to now is 776.5 secs total energy = -3046.57432562 Ry Harris-Foulkes estimate = -3046.57433060 Ry estimated scf accuracy < 0.00001865 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-09, avg # of iterations = 3.4 total cpu time spent up to now is 821.9 secs total energy = -3046.57432795 Ry Harris-Foulkes estimate = -3046.57432856 Ry estimated scf accuracy < 0.00000184 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-10, avg # of iterations = 5.0 total cpu time spent up to now is 886.9 secs total energy = -3046.57432844 Ry Harris-Foulkes estimate = -3046.57432893 Ry estimated scf accuracy < 0.00000190 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-10, avg # of iterations = 1.8 total cpu time spent up to now is 923.7 secs total energy = -3046.57432853 Ry Harris-Foulkes estimate = -3046.57432860 Ry estimated scf accuracy < 0.00000012 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-11, avg # of iterations = 5.1 total cpu time spent up to now is 997.4 secs total energy = -3046.57432862 Ry Harris-Foulkes estimate = -3046.57432863 Ry estimated scf accuracy < 0.00000007 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1032.6 secs total energy = -3046.57432861 Ry Harris-Foulkes estimate = -3046.57432862 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1089.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21847 PWs) bands (ev): -30.8944 -30.8944 -30.8944 -30.8944 -30.5682 -30.5682 -30.5637 -30.5637 -30.5637 -30.5637 -30.5592 -30.5592 -30.4604 -30.4604 -12.1625 -12.1625 -12.1621 -12.1621 -11.8810 -11.8810 -11.8677 -11.8677 -11.8663 -11.8663 -11.8487 -11.8487 -11.7997 -11.7997 -11.7991 -11.7991 -11.7972 -11.7972 -11.7750 -11.7750 -11.7743 -11.7743 -11.5415 -11.5415 -11.5342 -11.5342 -11.5312 -11.5312 -11.5303 -11.5303 -11.5070 -11.5070 -11.5028 -11.5028 -11.4995 -11.4995 -11.4891 -11.4891 -11.4744 -11.4744 -11.4644 -11.4644 -11.4644 -11.4644 -11.4596 -11.4596 -11.4496 -11.4496 -11.4432 -11.4432 -11.4152 -11.4152 -11.4138 -11.4138 -11.4101 -11.4101 -11.4020 -11.4020 -11.3806 -11.3806 -11.3745 -11.3745 -11.3684 -11.3684 -11.3335 -11.3335 -11.3292 -11.3292 -11.3191 -11.3191 -11.3047 -11.3047 -11.2631 -11.2631 -11.2392 -11.2392 -11.1910 -11.1910 -11.0889 -11.0889 -11.0841 -11.0841 -11.0785 -11.0785 -11.0743 -11.0743 -11.0263 -11.0263 -11.0133 -11.0133 -11.0073 -11.0073 -11.0045 -11.0045 -10.4535 -10.4535 -10.4531 -10.4531 -10.4495 -10.4495 -10.4462 -10.4462 -10.4110 -10.4110 -10.4094 -10.4094 -10.4086 -10.4086 -10.4004 -10.4004 -10.3931 -10.3931 -10.3929 -10.3929 -10.3867 -10.3867 -10.3853 -10.3853 -10.3621 -10.3621 -10.3551 -10.3551 -10.3446 -10.3446 -10.3260 -10.3260 -10.3009 -10.3009 -10.3006 -10.3006 -10.2987 -10.2987 -10.2901 -10.2901 -10.2746 -10.2746 -10.2678 -10.2678 -10.2598 -10.2598 -10.2592 -10.2592 -10.2450 -10.2450 -10.1850 -10.1850 -10.1563 -10.1563 -10.0377 -10.0377 -10.0366 -10.0366 -10.0303 -10.0303 -10.0288 -10.0288 -10.0070 -10.0070 -10.0068 -10.0068 -10.0062 -10.0062 -10.0044 -10.0044 -9.9743 -9.9743 -9.9742 -9.9742 -9.9707 -9.9707 -9.9689 -9.9689 0.1881 0.1881 1.1782 1.1782 1.1789 1.1789 1.7786 1.7786 1.7995 1.7995 2.6118 2.6118 2.6167 2.6167 2.9635 2.9635 3.5176 3.5176 3.8785 3.8785 4.7998 4.7998 4.8059 4.8059 5.2440 5.2440 6.8233 6.8233 6.8346 6.8346 6.8537 6.8537 6.8861 6.8861 7.4661 7.4661 7.5454 7.5454 7.5823 7.5823 7.7110 7.7110 7.7545 7.7545 7.7707 7.7707 7.7825 7.7825 7.8779 7.8779 8.0903 8.0903 8.1264 8.1264 8.2338 8.2338 8.3469 8.3469 8.4722 8.4722 8.5069 8.5069 8.5311 8.5311 8.5341 8.5341 8.5871 8.5871 8.6629 8.6629 8.6981 8.6981 8.7245 8.7245 8.8419 8.8419 8.8807 8.8807 9.0200 9.0200 9.2014 9.2014 9.3677 9.3677 9.4510 9.4510 9.4730 9.4730 9.6620 9.6620 9.9684 9.9684 10.0955 10.0955 10.0964 10.0964 10.4443 10.4443 10.4818 10.4818 10.5275 10.5275 10.8582 10.8582 11.0736 11.0736 11.1204 11.1204 11.2385 11.2385 11.5166 11.5166 11.5404 11.5404 11.5672 11.5672 11.6664 11.6664 11.9455 11.9455 11.9688 11.9688 12.0965 12.0965 12.1680 12.1680 12.1782 12.1782 12.3032 12.3032 12.4175 12.4175 12.4488 12.4488 12.7435 12.7435 12.7724 12.7724 12.9172 12.9172 13.0293 13.0293 13.1309 13.1309 13.1312 13.1312 13.2172 13.2172 13.2228 13.2228 13.2328 13.2328 13.3572 13.3572 13.3947 13.3947 13.4872 13.4872 13.6617 13.6617 13.7823 13.7823 13.9075 13.9079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6901 0.6901 0.1236 0.1236 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4876 ( 21823 PWs) bands (ev): -30.8942 -30.8942 -30.8942 -30.8942 -30.5680 -30.5680 -30.5635 -30.5635 -30.5635 -30.5635 -30.5591 -30.5591 -30.4602 -30.4602 -12.1640 -12.1640 -12.1636 -12.1636 -11.8828 -11.8828 -11.8692 -11.8692 -11.8670 -11.8670 -11.8511 -11.8511 -11.8022 -11.8022 -11.8017 -11.8017 -11.7990 -11.7990 -11.7764 -11.7764 -11.7755 -11.7755 -11.5444 -11.5444 -11.5394 -11.5394 -11.5354 -11.5354 -11.5251 -11.5251 -11.5108 -11.5108 -11.5040 -11.5040 -11.4979 -11.4979 -11.4926 -11.4926 -11.4743 -11.4743 -11.4726 -11.4726 -11.4673 -11.4673 -11.4537 -11.4537 -11.4481 -11.4481 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-10.0078 -10.0060 -10.0060 -10.0016 -10.0016 -9.9749 -9.9749 -9.9728 -9.9728 -9.9712 -9.9712 -9.9680 -9.9680 0.4644 0.4644 1.4236 1.4236 1.4244 1.4244 1.9303 1.9303 1.9694 1.9694 2.7140 2.7140 2.7181 2.7181 3.2201 3.2201 3.4668 3.4668 3.9997 3.9997 4.5560 4.5560 4.5573 4.5573 5.0088 5.0088 6.7039 6.7039 6.7519 6.7519 6.8081 6.8081 6.8513 6.8513 7.0138 7.0138 7.2827 7.2827 7.3233 7.3233 7.3960 7.3960 7.6519 7.6519 7.8164 7.8164 8.0287 8.0287 8.0755 8.0755 8.1301 8.1301 8.1424 8.1424 8.1766 8.1766 8.2446 8.2446 8.3355 8.3355 8.4159 8.4159 8.4213 8.4213 8.5327 8.5327 8.5377 8.5377 8.6083 8.6083 8.6616 8.6616 8.7158 8.7158 8.7853 8.7853 8.8288 8.8288 8.8541 8.8541 8.9287 8.9287 8.9585 8.9585 9.0465 9.0465 9.1283 9.1283 9.2894 9.2894 9.4319 9.4319 9.5109 9.5109 9.5223 9.5223 9.8452 9.8452 10.1022 10.1022 10.4449 10.4449 10.5325 10.5325 10.5486 10.5486 11.0765 11.0765 11.0950 11.0950 11.1638 11.1638 11.4087 11.4087 11.6108 11.6108 11.8947 11.8947 12.1033 12.1033 12.1199 12.1199 12.1927 12.1927 12.1977 12.1977 12.4234 12.4234 12.4629 12.4629 12.5481 12.5481 12.6815 12.6815 12.9371 12.9371 12.9658 12.9658 12.9753 12.9753 13.0715 13.0715 13.1317 13.1317 13.2459 13.2459 13.4205 13.4205 13.6977 13.6977 13.8181 13.8181 13.8274 13.8274 13.8431 13.8431 13.9719 13.9719 14.1877 14.1877 14.2265 14.2265 14.3855 14.3856 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6800 0.6800 0.0034 0.0034 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9752 ( 21767 PWs) bands (ev): -30.8939 -30.8939 -30.8939 -30.8939 -30.5676 -30.5676 -30.5632 -30.5632 -30.5632 -30.5632 -30.5588 -30.5588 -30.4599 -30.4599 -12.1664 -12.1664 -12.1661 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-10.3839 -10.3839 -10.3798 -10.3798 -10.3603 -10.3603 -10.3533 -10.3533 -10.3429 -10.3429 -10.3293 -10.3293 -10.3168 -10.3168 -10.3082 -10.3082 -10.3055 -10.3055 -10.2940 -10.2940 -10.2830 -10.2830 -10.2762 -10.2762 -10.2583 -10.2583 -10.2550 -10.2550 -10.2446 -10.2446 -10.1848 -10.1848 -10.1533 -10.1533 -10.0388 -10.0388 -10.0353 -10.0353 -10.0298 -10.0298 -10.0248 -10.0248 -10.0106 -10.0106 -10.0089 -10.0089 -10.0075 -10.0075 -9.9979 -9.9979 -9.9742 -9.9742 -9.9716 -9.9716 -9.9694 -9.9694 -9.9678 -9.9678 1.2241 1.2241 2.0561 2.0561 2.0669 2.0669 2.0681 2.0681 2.3002 2.3002 2.8609 2.8609 2.8623 2.8623 2.9391 2.9391 3.7162 3.7162 3.7184 3.7184 3.8666 3.8666 4.2124 4.2124 4.7931 4.7931 6.1642 6.1642 6.3192 6.3192 6.5957 6.5957 6.7366 6.7366 6.8656 6.8656 6.9390 6.9390 7.3528 7.3528 7.3977 7.3977 7.6387 7.6387 7.8310 7.8310 7.8541 7.8541 7.9264 7.9264 8.0308 8.0308 8.0813 8.0813 8.1075 8.1075 8.2258 8.2258 8.2288 8.2288 8.2838 8.2838 8.3144 8.3144 8.4187 8.4187 8.4759 8.4759 8.5081 8.5081 8.5611 8.5611 8.6127 8.6127 8.6324 8.6324 8.6752 8.6752 8.8294 8.8294 8.8439 8.8439 9.0281 9.0281 9.0511 9.0511 9.0748 9.0748 9.1104 9.1104 9.1638 9.1638 9.1753 9.1753 9.4567 9.4567 9.5156 9.5156 9.5248 9.5248 9.5631 9.5631 9.6465 9.6465 10.1550 10.1550 10.2175 10.2175 10.2951 10.2951 10.3333 10.3333 10.5816 10.5816 11.7360 11.7360 12.0405 12.0405 12.0528 12.0528 12.1919 12.1919 12.2818 12.2818 12.3411 12.3411 12.3891 12.3891 12.3948 12.3948 12.4877 12.4877 12.8853 12.8853 12.9368 12.9368 13.1393 13.1393 13.5525 13.5525 13.6037 13.6037 13.6270 13.6270 13.7728 13.7728 13.8092 13.8092 13.8104 13.8104 13.8459 13.8459 13.9837 13.9837 14.0061 14.0061 14.0595 14.0595 14.2723 14.2723 14.3339 14.3339 14.3955 14.3955 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 21861 PWs) bands (ev): -30.8944 -30.8944 -30.8944 -30.8944 -30.5682 -30.5682 -30.5637 -30.5637 -30.5637 -30.5637 -30.5593 -30.5593 -30.4604 -30.4604 -12.1624 -12.1624 -12.1622 -12.1622 -11.8806 -11.8806 -11.8678 -11.8678 -11.8671 -11.8671 -11.8483 -11.8483 -11.7995 -11.7995 -11.7992 -11.7992 -11.7973 -11.7973 -11.7748 -11.7748 -11.7744 -11.7744 -11.5443 -11.5443 -11.5317 -11.5317 -11.5296 -11.5296 -11.5284 -11.5284 -11.5153 -11.5153 -11.5035 -11.5035 -11.4964 -11.4964 -11.4833 -11.4833 -11.4727 -11.4727 -11.4696 -11.4696 -11.4625 -11.4625 -11.4608 -11.4608 -11.4498 -11.4498 -11.4437 -11.4437 -11.4149 -11.4149 -11.4134 -11.4134 -11.4111 -11.4111 -11.4028 -11.4028 -11.3804 -11.3804 -11.3740 -11.3740 -11.3676 -11.3676 -11.3344 -11.3344 -11.3291 -11.3291 -11.3184 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2.3770 2.6599 2.6599 3.2926 3.2926 3.5453 3.5453 3.7719 3.7719 4.6791 4.6791 4.8307 4.8307 5.0105 5.0105 6.5883 6.5883 6.6732 6.6732 6.7878 6.7878 7.2547 7.2547 7.3602 7.3602 7.4578 7.4578 7.5849 7.5849 7.7084 7.7084 7.7494 7.7494 7.8423 7.8423 7.9528 7.9528 8.0447 8.0447 8.2024 8.2024 8.2206 8.2206 8.3269 8.3269 8.3511 8.3511 8.4242 8.4242 8.5101 8.5101 8.5410 8.5410 8.5554 8.5554 8.5864 8.5864 8.6770 8.6770 8.7057 8.7057 8.7988 8.7988 9.0101 9.0101 9.0720 9.0720 9.0896 9.0896 9.2706 9.2706 9.3554 9.3554 9.4516 9.4516 9.6470 9.6470 9.7759 9.7759 9.8390 9.8390 9.9248 9.9248 10.1008 10.1008 10.1729 10.1729 10.2771 10.2771 10.3783 10.3783 10.7625 10.7625 10.9173 10.9173 11.0978 11.0978 11.1847 11.1847 11.2627 11.2627 11.3916 11.3916 11.5676 11.5676 11.6991 11.6991 11.7293 11.7293 11.7382 11.7382 11.8556 11.8556 12.0395 12.0395 12.4813 12.4813 12.5203 12.5203 12.5316 12.5316 12.5911 12.5911 12.6513 12.6513 12.7928 12.7928 12.8328 12.8328 12.8646 12.8646 12.9077 12.9077 13.2248 13.2248 13.3404 13.3404 13.4852 13.4852 13.5405 13.5405 13.6269 13.6269 13.6597 13.6597 13.7110 13.7110 13.8209 13.8209 13.8803 13.8803 13.9642 13.9642 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.4876 ( 21859 PWs) bands (ev): -30.8942 -30.8942 -30.8942 -30.8942 -30.5680 -30.5680 -30.5635 -30.5635 -30.5635 -30.5635 -30.5591 -30.5591 -30.4602 -30.4602 -12.1639 -12.1639 -12.1637 -12.1637 -11.8824 -11.8824 -11.8693 -11.8693 -11.8677 -11.8677 -11.8508 -11.8508 -11.8021 -11.8021 -11.8018 -11.8018 -11.7991 -11.7991 -11.7763 -11.7763 -11.7757 -11.7757 -11.5454 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-10.2768 -10.2768 -10.2731 -10.2731 -10.2603 -10.2603 -10.2566 -10.2566 -10.2448 -10.2448 -10.1850 -10.1850 -10.1551 -10.1551 -10.0375 -10.0375 -10.0369 -10.0369 -10.0302 -10.0302 -10.0275 -10.0275 -10.0082 -10.0082 -10.0078 -10.0078 -10.0060 -10.0060 -10.0014 -10.0014 -9.9750 -9.9750 -9.9729 -9.9729 -9.9713 -9.9713 -9.9677 -9.9677 0.5302 0.5302 1.1517 1.1517 1.4583 1.4583 1.9980 1.9980 2.1626 2.1626 2.5120 2.5120 2.7655 2.7655 3.4381 3.4381 3.6555 3.6555 3.7714 3.7714 4.4440 4.4440 4.6000 4.6000 4.9340 4.9340 6.5036 6.5036 6.6514 6.6514 6.7278 6.7278 6.8585 6.8585 6.9332 6.9332 7.2699 7.2699 7.4995 7.4995 7.5176 7.5176 7.6070 7.6070 7.8954 7.8954 7.9641 7.9641 8.0360 8.0360 8.0911 8.0911 8.1826 8.1826 8.2041 8.2041 8.2938 8.2938 8.3845 8.3845 8.4354 8.4354 8.4871 8.4871 8.5469 8.5469 8.6025 8.6025 8.6319 8.6319 8.6620 8.6620 8.7156 8.7156 8.7870 8.7870 8.8226 8.8226 8.8745 8.8745 8.9534 8.9534 9.0947 9.0947 9.1940 9.1940 9.2440 9.2440 9.4387 9.4387 9.4510 9.4510 9.5463 9.5463 9.7434 9.7434 9.9483 9.9483 10.0690 10.0690 10.2415 10.2415 10.3276 10.3276 10.4422 10.4422 10.6208 10.6208 10.7732 10.7732 11.1408 11.1408 11.4743 11.4743 11.5824 11.5824 11.8426 11.8426 11.9495 11.9495 12.0161 12.0161 12.2012 12.2012 12.2880 12.2880 12.3582 12.3582 12.5817 12.5817 12.6303 12.6303 12.7563 12.7563 12.7876 12.7876 12.9358 12.9358 13.0221 13.0221 13.1239 13.1239 13.2815 13.2815 13.3824 13.3824 13.5225 13.5225 13.5622 13.5622 13.7383 13.7383 13.8220 13.8220 13.9697 13.9697 14.0187 14.0187 14.1029 14.1029 14.1843 14.1843 14.2674 14.2674 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7212 0.7212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.9752 ( 21808 PWs) bands (ev): -30.8939 -30.8939 -30.8939 -30.8939 -30.5676 -30.5676 -30.5632 -30.5632 -30.5632 -30.5632 -30.5588 -30.5588 -30.4599 -30.4599 -12.1663 -12.1663 -12.1662 -12.1662 -11.8853 -11.8853 -11.8718 -11.8718 -11.8686 -11.8686 -11.8549 -11.8549 -11.8061 -11.8061 -11.8060 -11.8060 -11.8019 -11.8019 -11.7785 -11.7785 -11.7780 -11.7780 -11.5495 -11.5495 -11.5415 -11.5415 -11.5393 -11.5393 -11.5299 -11.5299 -11.5133 -11.5133 -11.5071 -11.5071 -11.4959 -11.4959 -11.4926 -11.4926 -11.4868 -11.4868 -11.4722 -11.4722 -11.4609 -11.4609 -11.4569 -11.4569 -11.4515 -11.4515 -11.4358 -11.4358 -11.4150 -11.4150 -11.4106 -11.4106 -11.4086 -11.4086 -11.4062 -11.4062 -11.3782 -11.3782 -11.3758 -11.3758 -11.3593 -11.3593 -11.3516 -11.3516 -11.3302 -11.3302 -11.3143 -11.3143 -11.2687 -11.2687 -11.2654 -11.2654 -11.2590 -11.2590 -11.1872 -11.1872 -11.0850 -11.0850 -11.0828 -11.0828 -11.0730 -11.0730 -11.0711 -11.0711 -11.0213 -11.0213 -11.0163 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6.9588 7.3116 7.3116 7.4835 7.4835 7.5549 7.5549 7.6169 7.6169 7.8026 7.8026 7.9289 7.9289 7.9885 7.9885 8.0484 8.0484 8.1250 8.1250 8.1786 8.1786 8.2614 8.2614 8.3328 8.3328 8.3519 8.3519 8.3928 8.3928 8.4349 8.4349 8.5103 8.5103 8.5978 8.5978 8.6295 8.6295 8.6709 8.6709 8.7615 8.7615 8.7967 8.7967 8.8330 8.8330 9.0021 9.0021 9.0930 9.0930 9.1246 9.1246 9.1956 9.1956 9.2709 9.2709 9.3359 9.3359 9.4001 9.4001 9.4665 9.4665 9.5561 9.5561 9.6389 9.6389 9.9398 9.9398 10.0606 10.0606 10.2142 10.2142 10.3902 10.3902 10.4981 10.4981 10.7960 10.7960 11.5143 11.5143 11.6624 11.6624 11.7971 11.7971 12.0655 12.0655 12.2214 12.2214 12.3898 12.3898 12.4652 12.4652 12.5136 12.5136 12.6035 12.6035 12.7843 12.7843 12.9317 12.9317 13.1136 13.1136 13.3831 13.3831 13.5054 13.5054 13.6240 13.6240 13.6376 13.6376 13.8059 13.8059 13.8398 13.8398 13.8827 13.8827 13.9985 13.9985 14.1074 14.1074 14.1542 14.1542 14.2493 14.2493 14.2933 14.2933 14.3840 14.3840 occupation numbers 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.0408 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 21873 PWs) bands (ev): -30.8944 -30.8944 -30.8944 -30.8944 -30.5682 -30.5682 -30.5637 -30.5637 -30.5637 -30.5637 -30.5593 -30.5593 -30.4604 -30.4604 -12.1625 -12.1625 -12.1622 -12.1622 -11.8801 -11.8801 -11.8681 -11.8681 -11.8678 -11.8678 -11.8479 -11.8479 -11.7997 -11.7997 -11.7991 -11.7991 -11.7973 -11.7973 -11.7747 -11.7747 -11.7745 -11.7745 -11.5429 -11.5429 -11.5349 -11.5349 -11.5305 -11.5305 -11.5288 -11.5288 -11.5102 -11.5102 -11.5052 -11.5052 -11.4956 -11.4956 -11.4851 -11.4851 -11.4713 -11.4713 -11.4696 -11.4696 -11.4623 -11.4623 -11.4595 -11.4595 -11.4505 -11.4505 -11.4449 -11.4449 -11.4159 -11.4159 -11.4136 -11.4136 -11.4100 -11.4100 -11.4038 -11.4038 -11.3802 -11.3802 -11.3733 -11.3733 -11.3670 -11.3670 -11.3351 -11.3351 -11.3292 -11.3292 -11.3178 -11.3178 -11.3051 -11.3051 -11.2630 -11.2630 -11.2396 -11.2396 -11.1909 -11.1909 -11.0877 -11.0877 -11.0855 -11.0855 -11.0777 -11.0777 -11.0748 -11.0748 -11.0234 -11.0234 -11.0166 -11.0166 -11.0106 -11.0106 -11.0009 -11.0009 -10.4532 -10.4532 -10.4527 -10.4527 -10.4494 -10.4494 -10.4468 -10.4468 -10.4113 -10.4113 -10.4101 -10.4101 -10.4086 -10.4086 -10.3995 -10.3995 -10.3932 -10.3932 -10.3926 -10.3926 -10.3868 -10.3868 -10.3854 -10.3854 -10.3615 -10.3615 -10.3549 -10.3549 -10.3451 -10.3451 -10.3265 -10.3265 -10.3011 -10.3011 -10.3006 -10.3006 -10.2992 -10.2992 -10.2893 -10.2893 -10.2741 -10.2741 -10.2680 -10.2680 -10.2602 -10.2602 -10.2588 -10.2588 -10.2449 -10.2449 -10.1851 -10.1851 -10.1562 -10.1562 -10.0383 -10.0383 -10.0371 -10.0371 -10.0296 -10.0296 -10.0284 -10.0284 -10.0091 -10.0091 -10.0085 -10.0085 -10.0044 -10.0044 -10.0025 -10.0025 -9.9758 -9.9758 -9.9731 -9.9731 -9.9717 -9.9717 -9.9674 -9.9674 0.3138 0.3138 0.9671 0.9671 0.9869 0.9869 1.5972 1.5972 2.3293 2.3293 2.6017 2.6017 2.8163 2.8163 3.1880 3.1880 3.2327 3.2327 4.1524 4.1524 4.5253 4.5253 4.5899 4.5899 4.7990 4.7990 6.7397 6.7397 6.8236 6.8236 6.8768 6.8768 7.1100 7.1100 7.2663 7.2663 7.4412 7.4412 7.6955 7.6955 7.7336 7.7336 7.7670 7.7670 7.8077 7.8077 7.9057 7.9057 8.1659 8.1659 8.2053 8.2053 8.2255 8.2255 8.2818 8.2818 8.3656 8.3656 8.4413 8.4413 8.4775 8.4775 8.5149 8.5149 8.5677 8.5677 8.6556 8.6556 8.6892 8.6892 8.8161 8.8161 8.8730 8.8730 8.9697 8.9697 9.1207 9.1207 9.2309 9.2309 9.2804 9.2804 9.3315 9.3315 9.4056 9.4056 9.6614 9.6614 9.7137 9.7137 9.8975 9.8975 9.9630 9.9630 10.0388 10.0388 10.2533 10.2533 10.3983 10.3983 10.4449 10.4449 10.7786 10.7786 10.8654 10.8654 10.9881 10.9881 11.1220 11.1220 11.2353 11.2353 11.2721 11.2721 11.3529 11.3529 11.3594 11.3594 11.5725 11.5725 11.7032 11.7032 11.8671 11.8671 12.1429 12.1429 12.1741 12.1741 12.2130 12.2130 12.4503 12.4503 12.5868 12.5868 12.7556 12.7556 12.8373 12.8373 12.8861 12.8861 13.0217 13.0217 13.1178 13.1178 13.3829 13.3829 13.4914 13.4914 13.5108 13.5108 13.6198 13.6198 13.6708 13.6708 13.7180 13.7180 13.7746 13.7746 13.8182 13.8182 13.9660 13.9660 14.0122 14.0122 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9849 0.9849 0.6792 0.6792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.4876 ( 21842 PWs) bands (ev): -30.8942 -30.8942 -30.8942 -30.8942 -30.5680 -30.5680 -30.5635 -30.5635 -30.5635 -30.5635 -30.5591 -30.5591 -30.4602 -30.4602 -12.1639 -12.1639 -12.1637 -12.1637 -11.8820 -11.8820 -11.8694 -11.8694 -11.8684 -11.8684 -11.8504 -11.8504 -11.8021 -11.8021 -11.8017 -11.8017 -11.7991 -11.7991 -11.7762 -11.7762 -11.7757 -11.7757 -11.5444 -11.5444 -11.5382 -11.5382 -11.5355 -11.5355 -11.5251 -11.5251 -11.5131 -11.5131 -11.5068 -11.5068 -11.4952 -11.4952 -11.4878 -11.4878 -11.4791 -11.4791 -11.4738 -11.4738 -11.4626 -11.4626 -11.4564 -11.4564 -11.4482 -11.4482 -11.4405 -11.4405 -11.4158 -11.4158 -11.4123 -11.4123 -11.4088 -11.4088 -11.4041 -11.4041 -11.3799 -11.3799 -11.3770 -11.3770 -11.3604 -11.3604 -11.3486 -11.3486 -11.3314 -11.3314 -11.3155 -11.3155 -11.2844 -11.2844 -11.2624 -11.2624 -11.2493 -11.2493 -11.1896 -11.1896 -11.0858 -11.0858 -11.0844 -11.0844 -11.0759 -11.0759 -11.0745 -11.0745 -11.0211 -11.0211 -11.0140 -11.0140 -11.0113 -11.0113 -11.0069 -11.0069 -10.4530 -10.4530 -10.4485 -10.4485 -10.4482 -10.4482 -10.4468 -10.4468 -10.4121 -10.4121 -10.4103 -10.4103 -10.4057 -10.4057 -10.4023 -10.4023 -10.3975 -10.3975 -10.3893 -10.3893 -10.3847 -10.3847 -10.3814 -10.3814 -10.3624 -10.3624 -10.3499 -10.3499 -10.3473 -10.3473 -10.3278 -10.3278 -10.3060 -10.3060 -10.3026 -10.3026 -10.2974 -10.2974 -10.2949 -10.2949 -10.2767 -10.2767 -10.2730 -10.2730 -10.2604 -10.2604 -10.2565 -10.2565 -10.2448 -10.2448 -10.1850 -10.1850 -10.1551 -10.1551 -10.0374 -10.0374 -10.0368 -10.0368 -10.0301 -10.0301 -10.0278 -10.0278 -10.0083 -10.0083 -10.0080 -10.0080 -10.0060 -10.0060 -10.0012 -10.0012 -9.9750 -9.9750 -9.9732 -9.9732 -9.9713 -9.9713 -9.9674 -9.9674 0.5912 0.5912 1.2083 1.2083 1.2310 1.2310 1.7681 1.7681 2.4882 2.4882 2.7177 2.7177 2.8691 2.8691 3.2868 3.2868 3.4155 3.4155 4.1202 4.1202 4.3036 4.3036 4.4829 4.4829 4.8636 4.8636 6.3577 6.3577 6.4092 6.4092 6.7320 6.7320 7.0450 7.0450 7.1920 7.1920 7.2901 7.2901 7.3530 7.3530 7.5619 7.5619 7.7535 7.7535 7.7948 7.7948 7.9649 7.9649 8.0391 8.0391 8.1212 8.1212 8.1533 8.1533 8.1828 8.1828 8.2986 8.2986 8.3495 8.3495 8.3781 8.3781 8.4857 8.4857 8.5636 8.5636 8.6161 8.6161 8.6592 8.6592 8.6953 8.6953 8.7387 8.7387 8.7807 8.7807 8.8486 8.8486 8.9657 8.9657 9.0107 9.0107 9.0968 9.0968 9.2643 9.2643 9.3528 9.3528 9.4600 9.4600 9.4756 9.4756 9.6474 9.6474 9.8386 9.8386 9.9174 9.9174 10.0349 10.0349 10.1766 10.1766 10.3441 10.3441 10.4458 10.4458 10.5751 10.5751 10.7398 10.7398 11.0401 11.0401 11.2137 11.2137 11.6285 11.6285 11.7302 11.7302 11.8480 11.8480 11.9014 11.9014 12.1411 12.1411 12.2533 12.2533 12.3763 12.3763 12.5390 12.5390 12.6580 12.6580 12.7046 12.7046 12.8742 12.8742 12.9589 12.9589 13.0177 13.0177 13.2538 13.2538 13.2783 13.2783 13.3848 13.3848 13.4247 13.4247 13.5908 13.5908 13.7279 13.7279 13.7670 13.7670 13.9693 13.9693 14.0683 14.0683 14.1227 14.1227 14.1801 14.1801 14.2320 14.2320 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.6661 0.6661 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.9752 ( 21814 PWs) bands (ev): -30.8939 -30.8939 -30.8939 -30.8939 -30.5676 -30.5676 -30.5632 -30.5632 -30.5632 -30.5632 -30.5588 -30.5588 -30.4599 -30.4599 -12.1663 -12.1663 -12.1662 -12.1662 -11.8850 -11.8850 -11.8720 -11.8720 -11.8692 -11.8692 -11.8545 -11.8545 -11.8061 -11.8061 -11.8060 -11.8060 -11.8019 -11.8019 -11.7787 -11.7787 -11.7778 -11.7778 -11.5487 -11.5487 -11.5415 -11.5415 -11.5387 -11.5387 -11.5296 -11.5296 -11.5148 -11.5148 -11.5056 -11.5056 -11.5011 -11.5011 -11.4916 -11.4916 -11.4815 -11.4815 -11.4771 -11.4771 -11.4620 -11.4620 -11.4553 -11.4553 -11.4497 -11.4497 -11.4358 -11.4358 -11.4147 -11.4147 -11.4115 -11.4115 -11.4077 -11.4077 -11.4056 -11.4056 -11.3785 -11.3785 -11.3755 -11.3755 -11.3606 -11.3606 -11.3506 -11.3506 -11.3311 -11.3311 -11.3143 -11.3143 -11.2681 -11.2681 -11.2651 -11.2651 -11.2593 -11.2593 -11.1872 -11.1872 -11.0846 -11.0846 -11.0830 -11.0830 -11.0740 -11.0740 -11.0702 -11.0702 -11.0216 -11.0216 -11.0155 -11.0155 -11.0125 -11.0125 -11.0071 -11.0071 -10.4508 -10.4508 -10.4484 -10.4484 -10.4449 -10.4449 -10.4431 -10.4431 -10.4138 -10.4138 -10.4066 -10.4066 -10.4064 -10.4064 -10.4030 -10.4030 -10.3945 -10.3945 -10.3855 -10.3855 -10.3837 -10.3837 -10.3799 -10.3799 -10.3600 -10.3600 -10.3533 -10.3533 -10.3428 -10.3428 -10.3299 -10.3299 -10.3171 -10.3171 -10.3084 -10.3084 -10.3053 -10.3053 -10.2939 -10.2939 -10.2831 -10.2831 -10.2758 -10.2758 -10.2583 -10.2583 -10.2549 -10.2549 -10.2447 -10.2447 -10.1848 -10.1848 -10.1534 -10.1534 -10.0379 -10.0379 -10.0343 -10.0343 -10.0306 -10.0306 -10.0260 -10.0260 -10.0110 -10.0110 -10.0081 -10.0081 -10.0058 -10.0058 -9.9995 -9.9995 -9.9739 -9.9739 -9.9718 -9.9718 -9.9694 -9.9694 -9.9682 -9.9682 1.3693 1.3693 1.7836 1.7836 1.8520 1.8520 2.1330 2.1330 2.4467 2.4467 2.8092 2.8092 2.9031 2.9031 3.2243 3.2243 3.4531 3.4531 3.8279 3.8279 4.0707 4.0707 4.1539 4.1539 4.8864 4.8864 6.1056 6.1056 6.2380 6.2380 6.2850 6.2850 6.5767 6.5767 6.8609 6.8609 7.0829 7.0829 7.3569 7.3569 7.4436 7.4436 7.5354 7.5354 7.6717 7.6717 7.7694 7.7694 7.8215 7.8215 7.8890 7.8890 8.0093 8.0093 8.1347 8.1347 8.1840 8.1840 8.2469 8.2469 8.3182 8.3182 8.3972 8.3972 8.4254 8.4254 8.4570 8.4570 8.4869 8.4869 8.5689 8.5689 8.6425 8.6425 8.7014 8.7014 8.7815 8.7815 8.8891 8.8891 8.9179 8.9179 9.1068 9.1068 9.1369 9.1369 9.1534 9.1534 9.1916 9.1916 9.2518 9.2518 9.3184 9.3184 9.4002 9.4002 9.5050 9.5050 9.5825 9.5825 9.6524 9.6524 9.8813 9.8813 10.0915 10.0915 10.1394 10.1394 10.4848 10.4848 10.8009 10.8009 10.8915 10.8915 11.3973 11.3973 11.8612 11.8612 11.8835 11.8835 12.0580 12.0580 12.2165 12.2165 12.2877 12.2877 12.3537 12.3537 12.4057 12.4057 12.4862 12.4862 12.8169 12.8169 12.8718 12.8718 13.0041 13.0041 13.1552 13.1552 13.4415 13.4415 13.5059 13.5059 13.6308 13.6308 13.7286 13.7286 13.7985 13.7985 13.8969 13.8969 13.9308 13.9308 14.1616 14.1616 14.1787 14.1787 14.2189 14.2189 14.2872 14.2872 14.3280 14.3280 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1018 0.1018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.4552 ev ! total energy = -3046.57432862 Ry Harris-Foulkes estimate = -3046.57432862 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1098.99761128 Ry hartree contribution = 758.37245703 Ry xc contribution = -878.07558716 Ry ewald contribution = -1827.87271994 Ry smearing contrib. (-TS) = -0.00086726 Ry convergence has been achieved in 17 iterations Writing output data file Ca7Ni4Sn13.save init_run : 22.31s CPU 16.66s WALL ( 1 calls) electrons : 1340.31s CPU 1070.00s WALL ( 1 calls) Called by init_run: wfcinit : 19.03s CPU 14.53s WALL ( 1 calls) potinit : 0.28s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 1079.35s CPU 931.37s WALL ( 17 calls) sum_band : 236.46s CPU 123.68s WALL ( 17 calls) v_of_rho : 0.86s CPU 0.45s WALL ( 18 calls) v_h : 0.06s CPU 0.03s WALL ( 18 calls) v_xc : 0.80s CPU 0.42s WALL ( 18 calls) newd : 23.38s CPU 14.33s WALL ( 18 calls) mix_rho : 0.70s CPU 0.36s WALL ( 17 calls) Called by c_bands: init_us_2 : 3.25s CPU 1.73s WALL ( 315 calls) cegterg : 1031.97s CPU 906.35s WALL ( 153 calls) Called by sum_band: sum_band:bec : 18.42s CPU 9.33s WALL ( 153 calls) addusdens : 14.78s CPU 10.10s WALL ( 17 calls) Called by *egterg: h_psi : 482.38s CPU 350.16s WALL ( 931 calls) s_psi : 77.09s CPU 77.58s WALL ( 931 calls) g_psi : 0.95s CPU 1.02s WALL ( 769 calls) cdiaghg : 346.13s CPU 352.10s WALL ( 922 calls) cegterg:over : 50.46s CPU 50.45s WALL ( 769 calls) cegterg:upda : 40.08s CPU 42.22s WALL ( 769 calls) cegterg:last : 17.49s CPU 17.64s WALL ( 153 calls) cdiaghg:chol : 23.66s CPU 24.09s WALL ( 922 calls) cdiaghg:inve : 18.88s CPU 19.24s WALL ( 922 calls) cdiaghg:para : 44.08s CPU 44.55s WALL ( 1844 calls) Called by h_psi: h_psi:vloc : 370.66s CPU 237.47s WALL ( 931 calls) h_psi:vnl : 108.67s CPU 110.32s WALL ( 931 calls) add_vuspsi : 56.57s CPU 58.14s WALL ( 931 calls) General routines calbec : 109.02s CPU 81.19s WALL ( 1084 calls) fft : 2.06s CPU 1.06s WALL ( 542 calls) ffts : 0.35s CPU 0.17s WALL ( 140 calls) fftw : 477.60s CPU 284.49s WALL ( 683748 calls) interpolate : 0.83s CPU 0.42s WALL ( 140 calls) Parallel routines fft_scatter : 129.89s CPU 101.38s WALL ( 684430 calls) PWSCF : 22m55.18s CPU 18m29.88s WALL This run was terminated on: 0:45:29 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=