Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:56:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 87 38 10 5443 1594 240 Max 88 39 11 5449 1621 249 Sum 3133 1395 393 196053 57881 8865 bravais-lattice index = 14 lattice parameter (alat) = 7.3378 a.u. unit-cell volume = 1288.0937 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 433.0000 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)= 7.337806 celldm(2)= 1.686583 celldm(3)= 1.933041 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 1.686583 0.000000 ) a(3) = ( 0.000000 0.000000 1.933041 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.592915 -0.000000 ) b(3) = ( 0.000000 0.000000 0.517319 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Pt 10.00 195.08400 Pt( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 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 = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1724398), wk = 0.0370370 k( 3) = ( 0.0000000 0.1976383 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1976383 0.1724398), wk = 0.0370370 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1724398), wk = 0.0740741 k( 7) = ( 0.1666667 0.1976383 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1976383 0.1724398), wk = 0.0740741 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1724398), wk = 0.0740741 k( 11) = ( 0.3333333 0.1976383 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1976383 0.1724398), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1724398), wk = 0.0370370 k( 15) = ( -0.5000000 0.1976383 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1976383 0.1724398), wk = 0.0370370 k( 17) = ( 0.0000000 0.1976383 -0.1724398), wk = 0.0370370 k( 18) = ( -0.1666667 0.1976383 -0.1724398), wk = 0.0740741 k( 19) = ( -0.3333333 0.1976383 -0.1724398), wk = 0.0740741 k( 20) = ( 0.5000000 0.1976383 -0.1724398), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 5) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 17) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 18) = ( -0.1666667 0.3333333 -0.3333333), wk = 0.0740741 k( 19) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 20) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0370370 Dense grid: 196053 G-vectors FFT dimensions: ( 50, 81, 96) Smooth grid: 57881 G-vectors FFT dimensions: ( 36, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 422, 124) NL pseudopotentials 1.31 Mb ( 211, 408) Each V/rho on FFT grid 0.19 Mb ( 12150) Each G-vector array 0.04 Mb ( 5445) G-vector shells 0.02 Mb ( 2692) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.19 Mb ( 422, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.54 Mb ( 408, 2, 124) Arrays for rho mixing 1.48 Mb ( 12150, 8) Initial potential from superposition of free atoms starting charge 103.98985, renormalised to 104.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 60.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 17.2 secs total energy = -806.90396321 Ry Harris-Foulkes estimate = -808.34715818 Ry estimated scf accuracy < 1.86301531 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-03, avg # of iterations = 4.2 total cpu time spent up to now is 32.2 secs total energy = -806.85866203 Ry Harris-Foulkes estimate = -809.61053161 Ry estimated scf accuracy < 7.16398236 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-03, avg # of iterations = 3.5 total cpu time spent up to now is 44.1 secs total energy = -807.96296852 Ry Harris-Foulkes estimate = -807.99689410 Ry estimated scf accuracy < 0.05874666 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-05, avg # of iterations = 7.3 total cpu time spent up to now is 64.2 secs total energy = -807.99849220 Ry Harris-Foulkes estimate = -808.00244926 Ry estimated scf accuracy < 0.00767159 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-06, avg # of iterations = 4.3 total cpu time spent up to now is 76.1 secs total energy = -807.99970263 Ry Harris-Foulkes estimate = -808.00018957 Ry estimated scf accuracy < 0.00089021 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-07, avg # of iterations = 6.5 total cpu time spent up to now is 92.1 secs total energy = -807.99971987 Ry Harris-Foulkes estimate = -808.00022531 Ry estimated scf accuracy < 0.00134248 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-07, avg # of iterations = 5.3 total cpu time spent up to now is 104.4 secs total energy = -807.99995098 Ry Harris-Foulkes estimate = -808.00018743 Ry estimated scf accuracy < 0.00102861 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-07, avg # of iterations = 2.0 total cpu time spent up to now is 112.7 secs total energy = -808.00005403 Ry Harris-Foulkes estimate = -808.00005954 Ry estimated scf accuracy < 0.00001612 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 4.7 total cpu time spent up to now is 126.7 secs total energy = -808.00006110 Ry Harris-Foulkes estimate = -808.00006829 Ry estimated scf accuracy < 0.00003103 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 2.0 total cpu time spent up to now is 135.6 secs total energy = -808.00006405 Ry Harris-Foulkes estimate = -808.00006466 Ry estimated scf accuracy < 0.00000333 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 3.1 total cpu time spent up to now is 144.6 secs total energy = -808.00006419 Ry Harris-Foulkes estimate = -808.00006437 Ry estimated scf accuracy < 0.00000071 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-10, avg # of iterations = 3.6 total cpu time spent up to now is 155.1 secs total energy = -808.00006434 Ry Harris-Foulkes estimate = -808.00006435 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-11, avg # of iterations = 3.5 total cpu time spent up to now is 166.6 secs total energy = -808.00006435 Ry Harris-Foulkes estimate = -808.00006435 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 2.1 total cpu time spent up to now is 176.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7237 PWs) bands (ev): -45.8440 -45.8440 -45.8372 -45.8372 -45.8328 -45.8328 -45.8262 -45.8262 -20.2094 -20.2094 -20.1802 -20.1802 -20.1688 -20.1688 -20.1377 -20.1377 -12.5938 -12.5938 -12.5752 -12.5752 -12.5434 -12.5434 -12.5188 -12.5188 -12.4401 -12.4401 -12.4375 -12.4375 -12.3705 -12.3705 -12.3500 -12.3500 4.2837 4.2837 6.4800 6.4800 6.5143 6.5143 6.7132 6.7132 9.0062 9.0062 9.1428 9.1428 9.6506 9.6506 9.7090 9.7090 9.8732 9.8732 9.9214 9.9214 10.2715 10.2715 10.3156 10.3156 10.5573 10.5573 10.6294 10.6294 10.6303 10.6303 11.0600 11.0600 11.2666 11.2666 11.4359 11.4359 11.6874 11.6874 12.0156 12.0156 12.2545 12.2545 12.2768 12.2768 12.3275 12.3275 12.5514 12.5514 13.0850 13.0850 13.2876 13.2876 13.3769 13.3769 13.7131 13.7131 14.2677 14.2677 14.3246 14.3246 14.9211 14.9211 14.9425 14.9425 15.3242 15.3242 15.5855 15.5855 15.6545 15.6545 15.7090 15.7090 16.6845 16.6845 17.0239 17.0239 17.3573 17.3573 17.6841 17.6841 17.7250 17.7250 17.7469 17.7469 17.9167 17.9167 18.7601 18.7601 18.9782 18.9782 19.0747 19.0747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1724 ( 7229 PWs) bands (ev): -45.8428 -45.8428 -45.8398 -45.8398 -45.8302 -45.8302 -45.8273 -45.8273 -20.2048 -20.2048 -20.1927 -20.1927 -20.1558 -20.1558 -20.1427 -20.1427 -12.5899 -12.5899 -12.5810 -12.5810 -12.5348 -12.5348 -12.5227 -12.5227 -12.4394 -12.4394 -12.4373 -12.4373 -12.3676 -12.3676 -12.3569 -12.3569 4.6253 4.6253 5.5192 5.5192 6.7913 6.7913 6.8745 6.8745 9.2907 9.2907 9.4321 9.4321 9.5112 9.5112 9.6044 9.6044 9.8007 9.8007 9.8982 9.8982 10.2898 10.2898 10.3992 10.3992 10.4819 10.4819 10.5806 10.5806 10.8765 10.8765 11.1056 11.1056 11.3077 11.3077 11.3807 11.3807 11.5110 11.5110 11.7364 11.7364 12.2299 12.2299 12.3887 12.3887 12.5852 12.5852 12.8081 12.8081 12.8626 12.8626 13.0910 13.0910 13.3823 13.3823 13.6854 13.6854 13.7735 13.7735 14.3041 14.3041 15.0498 15.0498 15.0836 15.0836 15.2716 15.2716 15.4072 15.4072 15.7655 15.7655 16.1067 16.1067 16.1875 16.1875 17.0470 17.0470 17.0586 17.0586 17.8316 17.8316 17.9342 17.9342 17.9935 17.9935 18.3493 18.3493 18.5283 18.5283 18.6731 18.6731 18.9048 18.9048 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8721 0.8721 0.0177 0.0177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1976-0.0000 ( 7233 PWs) bands (ev): -45.8423 -45.8423 -45.8389 -45.8389 -45.8311 -45.8311 -45.8278 -45.8278 -20.2021 -20.2021 -20.1875 -20.1875 -20.1610 -20.1610 -20.1454 -20.1454 -12.5645 -12.5645 -12.5612 -12.5612 -12.5269 -12.5269 -12.5162 -12.5162 -12.4823 -12.4823 -12.4589 -12.4589 -12.3657 -12.3657 -12.3560 -12.3560 4.7238 4.7238 5.8126 5.8126 6.6326 6.6326 6.6887 6.6887 8.7347 8.7347 8.8544 8.8544 9.4677 9.4677 9.7482 9.7482 9.8108 9.8108 9.9939 9.9939 10.2937 10.2937 10.3756 10.3756 10.5103 10.5103 10.6244 10.6244 10.9206 10.9206 11.0214 11.0214 11.4220 11.4220 11.4905 11.4905 11.9594 11.9594 12.0392 12.0392 12.2359 12.2359 12.4234 12.4234 12.6734 12.6734 12.8122 12.8122 12.9189 12.9189 13.1840 13.1840 13.3935 13.3935 13.9761 13.9761 14.3227 14.3227 14.3539 14.3539 14.7106 14.7106 14.8455 14.8455 15.1305 15.1305 15.2798 15.2798 15.9060 15.9060 16.0585 16.0585 16.4940 16.4940 16.9757 16.9757 17.0055 17.0055 17.2669 17.2669 17.6711 17.6711 18.3458 18.3458 18.6030 18.6030 18.7048 18.7048 19.1084 19.1084 19.2498 19.2498 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 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1976 0.1724 ( 7222 PWs) bands (ev): -45.8416 -45.8416 -45.8399 -45.8399 -45.8301 -45.8301 -45.8285 -45.8285 -20.1991 -20.1991 -20.1923 -20.1923 -20.1559 -20.1559 -20.1484 -20.1484 -12.5620 -12.5620 -12.5603 -12.5603 -12.5239 -12.5239 -12.5186 -12.5186 -12.4779 -12.4779 -12.4659 -12.4659 -12.3640 -12.3640 -12.3591 -12.3591 5.0308 5.0308 5.7335 5.7335 6.2300 6.2300 6.5970 6.5970 8.9441 8.9441 9.0730 9.0730 9.2572 9.2572 9.4819 9.4819 9.9105 9.9105 10.0032 10.0032 10.3542 10.3542 10.4370 10.4370 10.5058 10.5058 10.5835 10.5835 11.0689 11.0689 11.1803 11.1803 11.4755 11.4755 11.6171 11.6171 11.8721 11.8721 12.0125 12.0125 12.2572 12.2572 12.4238 12.4238 12.6071 12.6071 12.7959 12.7959 13.0451 13.0451 13.2759 13.2759 13.4011 13.4011 13.5935 13.5935 14.0242 14.0242 14.3607 14.3607 14.6590 14.6590 14.6850 14.6850 15.3950 15.3950 15.6693 15.6693 15.8562 15.8562 15.9286 15.9286 16.1695 16.1695 16.4412 16.4412 17.4756 17.4756 17.7974 17.7974 17.9326 17.9326 18.0978 18.0978 18.5521 18.5521 18.6509 18.6509 18.9461 18.9461 19.1102 19.1102 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 0.0636 0.0636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7244 PWs) bands (ev): -45.8429 -45.8429 -45.8362 -45.8362 -45.8332 -45.8332 -45.8266 -45.8266 -20.2084 -20.2084 -20.1798 -20.1798 -20.1734 -20.1734 -20.1427 -20.1427 -12.5960 -12.5960 -12.5912 -12.5912 -12.5278 -12.5278 -12.5266 -12.5266 -12.4599 -12.4599 -12.4346 -12.4346 -12.3815 -12.3815 -12.3572 -12.3572 4.6112 4.6112 6.6036 6.6036 6.6659 6.6659 6.7407 6.7407 8.9666 8.9666 9.2650 9.2650 9.7293 9.7293 9.8051 9.8051 9.9507 9.9507 10.0815 10.0815 10.2291 10.2291 10.4417 10.4417 10.5215 10.5215 10.6469 10.6469 10.7231 10.7231 11.1684 11.1684 11.1886 11.1886 11.3770 11.3770 11.7680 11.7680 11.7868 11.7868 12.0902 12.0902 12.1800 12.1800 12.4024 12.4024 12.6454 12.6454 12.8128 12.8128 13.0525 13.0525 13.4930 13.4930 13.8314 13.8314 14.1129 14.1129 14.1493 14.1493 14.2173 14.2173 15.0438 15.0438 15.1191 15.1191 15.2858 15.2858 15.4068 15.4068 15.6378 15.6378 16.9622 16.9622 17.0945 17.0945 17.1047 17.1047 17.5389 17.5389 17.6761 17.6761 18.0685 18.0685 18.3953 18.3953 18.5397 18.5397 18.8745 18.8745 18.9920 18.9920 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1724 ( 7218 PWs) bands (ev): -45.8418 -45.8418 -45.8389 -45.8389 -45.8305 -45.8305 -45.8277 -45.8277 -20.2042 -20.2042 -20.1927 -20.1927 -20.1596 -20.1596 -20.1474 -20.1474 -12.5950 -12.5950 -12.5896 -12.5896 -12.5312 -12.5312 -12.5268 -12.5268 -12.4574 -12.4574 -12.4323 -12.4323 -12.3800 -12.3800 -12.3621 -12.3621 4.9318 4.9318 5.7605 5.7605 6.8257 6.8257 6.9383 6.9383 9.2519 9.2519 9.5509 9.5509 9.6354 9.6354 9.6632 9.6632 9.8715 9.8715 9.9704 9.9704 10.2729 10.2729 10.3748 10.3748 10.5223 10.5223 10.7363 10.7363 10.9412 10.9412 11.0839 11.0839 11.2112 11.2112 11.3436 11.3436 11.5564 11.5564 11.7058 11.7058 11.9819 11.9819 12.3313 12.3313 12.3584 12.3584 12.5769 12.5769 13.1147 13.1147 13.2484 13.2484 13.4425 13.4425 13.6146 13.6146 13.7253 13.7253 14.2084 14.2084 14.4289 14.4289 14.8048 14.8048 15.1045 15.1045 15.2621 15.2621 15.5725 15.5725 15.7133 15.7133 16.6837 16.6837 16.7256 16.7256 17.4297 17.4297 17.7719 17.7719 17.8623 17.8623 18.0497 18.0497 18.3068 18.3068 18.7494 18.7494 18.8142 18.8142 18.9375 18.9375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1976-0.0000 ( 7224 PWs) bands (ev): -45.8412 -45.8412 -45.8379 -45.8379 -45.8316 -45.8316 -45.8283 -45.8283 -20.2012 -20.2012 -20.1868 -20.1868 -20.1656 -20.1656 -20.1503 -20.1503 -12.5748 -12.5748 -12.5635 -12.5635 -12.5397 -12.5397 -12.5046 -12.5046 -12.4931 -12.4931 -12.4559 -12.4559 -12.3784 -12.3784 -12.3665 -12.3665 5.0163 5.0163 5.9922 5.9922 6.7500 6.7500 6.7773 6.7773 8.9556 8.9556 9.0213 9.0213 9.2949 9.2949 9.6678 9.6678 10.0036 10.0036 10.0574 10.0574 10.4269 10.4269 10.4940 10.4940 10.5963 10.5963 10.6891 10.6891 10.8538 10.8538 10.9910 10.9910 11.3697 11.3697 11.4885 11.4885 11.8161 11.8161 11.9225 11.9225 12.0291 12.0291 12.2498 12.2498 12.5193 12.5193 12.6110 12.6110 12.9385 12.9385 13.1535 13.1535 13.4455 13.4455 13.8032 13.8032 14.1720 14.1720 14.2976 14.2976 14.5443 14.5443 14.8624 14.8624 15.0602 15.0602 15.1915 15.1915 15.6562 15.6562 15.8325 15.8325 16.6286 16.6286 16.7260 16.7260 17.1938 17.1938 17.3182 17.3182 17.7804 17.7804 18.4629 18.4629 18.5381 18.5381 18.6869 18.6869 18.9635 18.9635 19.2665 19.2665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1976 0.1724 ( 7221 PWs) bands (ev): -45.8406 -45.8406 -45.8389 -45.8389 -45.8305 -45.8305 -45.8289 -45.8289 -20.1984 -20.1984 -20.1917 -20.1917 -20.1605 -20.1605 -20.1533 -20.1533 -12.5731 -12.5731 -12.5674 -12.5674 -12.5305 -12.5305 -12.5136 -12.5136 -12.4850 -12.4850 -12.4620 -12.4620 -12.3766 -12.3766 -12.3686 -12.3686 5.3010 5.3010 5.9335 5.9335 6.3862 6.3862 6.7033 6.7033 9.1048 9.1048 9.1834 9.1834 9.3256 9.3256 9.4983 9.4983 9.9560 9.9560 10.0830 10.0830 10.3992 10.3992 10.4512 10.4512 10.5744 10.5744 10.6322 10.6322 11.0290 11.0290 11.1538 11.1538 11.3698 11.3698 11.5665 11.5665 11.7863 11.7863 11.9101 11.9101 12.0493 12.0493 12.1625 12.1625 12.4510 12.4510 12.6321 12.6321 12.9912 12.9912 13.1923 13.1923 13.4243 13.4243 13.6235 13.6235 13.8641 13.8641 14.2460 14.2460 14.5139 14.5139 14.7428 14.7428 15.2778 15.2778 15.4090 15.4090 15.7556 15.7556 16.0547 16.0547 16.5777 16.5777 16.8892 16.8892 17.0685 17.0685 17.3095 17.3095 17.9058 17.9058 18.0822 18.0822 18.3493 18.3493 18.3956 18.3956 19.1375 19.1375 19.3714 19.3714 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 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 7226 PWs) bands (ev): -45.8403 -45.8403 -45.8347 -45.8347 -45.8336 -45.8336 -45.8281 -45.8281 -20.2048 -20.2048 -20.1845 -20.1845 -20.1763 -20.1763 -20.1549 -20.1549 -12.6128 -12.6128 -12.6038 -12.6038 -12.5372 -12.5372 -12.5180 -12.5180 -12.4786 -12.4786 -12.4453 -12.4453 -12.3950 -12.3950 -12.3729 -12.3729 5.5001 5.5001 6.7847 6.7847 6.8017 6.8017 6.9183 6.9183 8.8828 8.8828 9.4493 9.4493 9.6798 9.6798 9.8330 9.8330 9.8589 9.8589 10.2725 10.2725 10.4228 10.4228 10.5595 10.5595 10.7490 10.7490 10.8138 10.8138 10.9210 10.9210 11.0811 11.0811 11.3277 11.3277 11.5485 11.5485 11.6781 11.6781 11.8733 11.8733 12.1308 12.1308 12.2384 12.2384 12.2656 12.2656 12.4495 12.4495 12.7261 12.7261 13.0111 13.0111 13.1162 13.1162 13.2280 13.2280 13.4392 13.4392 13.8104 13.8104 14.0096 14.0096 14.3362 14.3362 14.6270 14.6270 14.9709 14.9709 15.5124 15.5124 15.6205 15.6205 16.9162 16.9162 17.0079 17.0079 17.4452 17.4452 17.6858 17.6858 17.7656 17.7656 17.8946 17.8946 18.1492 18.1492 18.3023 18.3023 19.0801 19.0801 19.3076 19.3100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1724 ( 7248 PWs) bands (ev): -45.8394 -45.8394 -45.8372 -45.8372 -45.8311 -45.8311 -45.8289 -45.8289 -20.2017 -20.2017 -20.1933 -20.1933 -20.1674 -20.1674 -20.1584 -20.1584 -12.6093 -12.6093 -12.6036 -12.6036 -12.5415 -12.5415 -12.5296 -12.5296 -12.4701 -12.4701 -12.4389 -12.4389 -12.3950 -12.3950 -12.3758 -12.3758 5.7526 5.7526 6.3516 6.3516 6.8706 6.8706 6.9874 6.9874 9.0014 9.0014 9.3207 9.3207 9.7444 9.7444 9.8291 9.8291 10.0245 10.0245 10.1273 10.1273 10.2390 10.2390 10.3492 10.3492 10.7197 10.7197 10.8422 10.8422 11.0051 11.0051 11.1235 11.1235 11.2522 11.2522 11.4574 11.4574 11.6620 11.6620 11.9139 11.9139 12.1248 12.1248 12.2160 12.2160 12.4093 12.4093 12.5817 12.5817 12.9118 12.9118 13.0869 13.0869 13.1815 13.1815 13.2696 13.2696 13.6550 13.6550 13.7991 13.7991 13.9472 13.9472 14.3699 14.3699 14.6351 14.6351 14.7962 14.7962 15.3445 15.3445 15.4436 15.4436 16.4939 16.4939 16.8101 16.8101 17.4434 17.4434 17.5513 17.5513 18.0641 18.0641 18.2881 18.2881 18.3437 18.3437 18.7255 18.7255 18.9813 18.9813 19.0937 19.0937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1976-0.0000 ( 7232 PWs) bands (ev): -45.8386 -45.8386 -45.8353 -45.8353 -45.8330 -45.8330 -45.8297 -45.8297 -20.1976 -20.1976 -20.1833 -20.1833 -20.1770 -20.1770 -20.1623 -20.1623 -12.5918 -12.5918 -12.5766 -12.5766 -12.5538 -12.5538 -12.5278 -12.5278 -12.4740 -12.4740 -12.4483 -12.4483 -12.4040 -12.4040 -12.3894 -12.3894 5.7929 5.7929 6.4157 6.4157 6.8944 6.8944 6.9333 6.9333 9.0205 9.0205 9.1043 9.1043 9.2349 9.2349 9.6545 9.6545 10.2516 10.2516 10.3969 10.3969 10.4677 10.4677 10.5590 10.5590 10.7053 10.7053 10.8191 10.8191 10.9787 10.9787 11.2094 11.2094 11.3508 11.3508 11.5647 11.5647 11.7074 11.7074 11.8698 11.8698 11.9655 11.9655 12.1117 12.1117 12.3427 12.3427 12.5198 12.5198 12.8241 12.8241 12.9244 12.9244 13.1936 13.1936 13.4159 13.4159 13.5460 13.5460 13.8662 13.8662 14.0352 14.0352 14.4369 14.4369 14.6017 14.6017 15.1235 15.1235 15.1936 15.1936 15.4797 15.4797 16.7010 16.7010 16.8463 16.8463 17.1619 17.1619 17.5450 17.5450 18.0803 18.0803 18.2384 18.2384 18.3724 18.3724 18.5888 18.5888 19.0419 19.0419 19.4971 19.4971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1976 0.1724 ( 7245 PWs) bands (ev): -45.8380 -45.8380 -45.8366 -45.8366 -45.8318 -45.8318 -45.8303 -45.8303 -20.1954 -20.1954 -20.1894 -20.1894 -20.1710 -20.1710 -20.1647 -20.1647 -12.5910 -12.5910 -12.5847 -12.5847 -12.5434 -12.5434 -12.5300 -12.5300 -12.4740 -12.4740 -12.4531 -12.4531 -12.4004 -12.4004 -12.3894 -12.3894 6.0036 6.0036 6.4101 6.4101 6.7105 6.7105 6.8804 6.8804 9.0795 9.0795 9.1878 9.1878 9.2637 9.2637 9.6312 9.6312 10.0808 10.0808 10.2971 10.2971 10.3825 10.3825 10.6033 10.6033 10.7335 10.7335 10.8007 10.8007 11.0106 11.0106 11.1149 11.1149 11.3075 11.3075 11.4385 11.4385 11.7096 11.7096 11.8553 11.8553 12.0115 12.0115 12.0945 12.0945 12.4008 12.4008 12.5745 12.5745 12.7772 12.7772 12.9050 12.9050 13.2200 13.2200 13.4423 13.4423 13.5776 13.5776 13.8531 13.8531 14.2615 14.2615 14.4404 14.4404 14.8873 14.8873 15.2923 15.2923 15.3681 15.3681 15.5496 15.5496 16.5128 16.5128 16.8535 16.8535 17.0250 17.0250 17.3592 17.3592 17.8795 17.8795 18.1501 18.1501 18.4133 18.4133 18.6676 18.6676 19.2488 19.2488 19.5131 19.5131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7252 PWs) bands (ev): -45.8372 -45.8372 -45.8372 -45.8372 -45.8306 -45.8306 -45.8306 -45.8306 -20.1966 -20.1966 -20.1966 -20.1966 -20.1678 -20.1678 -20.1678 -20.1678 -12.6160 -12.6160 -12.6160 -12.6160 -12.5346 -12.5346 -12.5346 -12.5346 -12.4640 -12.4640 -12.4640 -12.4640 -12.3895 -12.3895 -12.3895 -12.3895 6.5576 6.5576 6.5576 6.5576 6.8326 6.8326 6.8326 6.8326 9.1888 9.1888 9.1888 9.1888 9.3145 9.3145 9.3145 9.3145 10.2247 10.2247 10.2247 10.2247 10.6617 10.6617 10.6617 10.6617 11.0150 11.0150 11.0150 11.0150 11.2484 11.2484 11.2484 11.2484 11.3663 11.3663 11.3663 11.3663 12.0075 12.0075 12.0075 12.0075 12.2073 12.2073 12.2073 12.2073 12.2709 12.2709 12.2709 12.2709 12.5744 12.5744 12.5744 12.5744 13.2197 13.2197 13.2197 13.2197 13.5159 13.5159 13.5159 13.5159 13.8622 13.8622 13.8622 13.8622 14.1575 14.1575 14.1575 14.1575 15.6069 15.6069 15.6069 15.6069 17.2821 17.2821 17.2821 17.2821 17.5142 17.5142 17.5142 17.5142 17.6645 17.6645 17.6645 17.6645 18.3398 18.3398 18.3398 18.3398 18.9092 18.9092 18.9092 18.9092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1724 ( 7246 PWs) bands (ev): -45.8372 -45.8372 -45.8372 -45.8372 -45.8306 -45.8306 -45.8306 -45.8306 -20.1965 -20.1965 -20.1965 -20.1965 -20.1679 -20.1679 -20.1679 -20.1679 -12.6140 -12.6140 -12.6129 -12.6129 -12.5449 -12.5449 -12.5429 -12.5429 -12.4566 -12.4566 -12.4554 -12.4554 -12.3908 -12.3908 -12.3904 -12.3904 6.6332 6.6332 6.6351 6.6351 6.8495 6.8495 6.8591 6.8591 8.7875 8.7875 8.8024 8.8024 9.6398 9.6398 9.6703 9.6703 10.0470 10.0470 10.1343 10.1343 10.4322 10.4322 10.5216 10.5216 10.9641 10.9641 11.0870 11.0870 11.1291 11.1291 11.1880 11.1880 11.3476 11.3476 11.3597 11.3597 12.0221 12.0221 12.0388 12.0388 12.3771 12.3771 12.3790 12.3790 12.4708 12.4708 12.5243 12.5243 12.7533 12.7533 12.7563 12.7563 13.1405 13.1405 13.1980 13.1980 13.5158 13.5158 13.5845 13.5845 13.7480 13.7480 13.8532 13.8532 14.3063 14.3063 14.3369 14.3369 15.2391 15.2391 15.3024 15.3024 16.7762 16.7762 16.8144 16.8144 17.2666 17.2666 17.2703 17.2703 18.3392 18.3392 18.3394 18.3394 18.5376 18.5376 18.7479 18.7479 18.9811 18.9811 18.9829 18.9829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1976 0.0000 ( 7262 PWs) bands (ev): -45.8355 -45.8355 -45.8355 -45.8355 -45.8322 -45.8322 -45.8322 -45.8322 -20.1895 -20.1895 -20.1895 -20.1895 -20.1750 -20.1750 -20.1750 -20.1750 -12.5931 -12.5931 -12.5931 -12.5931 -12.5515 -12.5515 -12.5515 -12.5515 -12.4492 -12.4492 -12.4491 -12.4491 -12.4114 -12.4114 -12.4114 -12.4114 6.6569 6.6569 6.6569 6.6569 6.7942 6.7942 6.7942 6.7942 9.0248 9.0248 9.0248 9.0248 9.1648 9.1648 9.1648 9.1648 10.5210 10.5210 10.5210 10.5210 10.6763 10.6763 10.6763 10.6763 11.0049 11.0049 11.0049 11.0049 11.2014 11.2014 11.2014 11.2014 11.6398 11.6398 11.6398 11.6398 11.9002 11.9002 11.9002 11.9002 12.0755 12.0755 12.0755 12.0755 12.3446 12.3446 12.3446 12.3446 12.7116 12.7116 12.7116 12.7116 13.1101 13.1101 13.1101 13.1101 13.3297 13.3297 13.3297 13.3297 13.5306 13.5306 13.5306 13.5306 14.6160 14.6160 14.6160 14.6160 15.2319 15.2319 15.2319 15.2319 17.0782 17.0782 17.0782 17.0782 17.3848 17.3848 17.3848 17.3848 18.4101 18.4101 18.4101 18.4101 18.4942 18.4942 18.4942 18.4942 19.4247 19.4247 19.4248 19.4248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1976 0.1724 ( 7242 PWs) bands (ev): -45.8355 -45.8355 -45.8355 -45.8355 -45.8322 -45.8322 -45.8322 -45.8322 -20.1894 -20.1894 -20.1894 -20.1894 -20.1750 -20.1750 -20.1750 -20.1750 -12.5960 -12.5960 -12.5959 -12.5959 -12.5487 -12.5487 -12.5481 -12.5481 -12.4530 -12.4530 -12.4524 -12.4524 -12.4079 -12.4079 -12.4078 -12.4078 6.7008 6.7008 6.7026 6.7026 6.8126 6.8126 6.8200 6.8200 8.9012 8.9012 8.9166 8.9166 9.3483 9.3483 9.3643 9.3643 10.2619 10.2619 10.3724 10.3724 10.4909 10.4909 10.5136 10.5136 10.9316 10.9316 10.9355 10.9355 11.0220 11.0220 11.0597 11.0597 11.5770 11.5770 11.5862 11.5862 11.9128 11.9128 11.9214 11.9214 12.2268 12.2268 12.2360 12.2360 12.4276 12.4276 12.4919 12.4919 12.7281 12.7281 12.7589 12.7589 13.0259 13.0259 13.0282 13.0282 13.5447 13.5447 13.5784 13.5784 13.7857 13.7857 13.8547 13.8547 14.7846 14.7846 14.8131 14.8131 15.2147 15.2147 15.2713 15.2713 16.7422 16.7422 16.7467 16.7467 17.1757 17.1757 17.1821 17.1821 18.3739 18.3739 18.3795 18.3795 18.6110 18.6110 18.6203 18.6203 19.4337 19.4337 19.4365 19.4365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1976-0.1724 ( 7222 PWs) bands (ev): -45.8416 -45.8416 -45.8399 -45.8399 -45.8301 -45.8301 -45.8285 -45.8285 -20.1991 -20.1991 -20.1923 -20.1923 -20.1559 -20.1559 -20.1484 -20.1484 -12.5620 -12.5620 -12.5603 -12.5603 -12.5239 -12.5239 -12.5186 -12.5186 -12.4779 -12.4779 -12.4659 -12.4659 -12.3640 -12.3640 -12.3591 -12.3591 5.0308 5.0308 5.7335 5.7335 6.2300 6.2300 6.5970 6.5970 8.9441 8.9441 9.0730 9.0730 9.2572 9.2572 9.4819 9.4819 9.9105 9.9105 10.0032 10.0032 10.3542 10.3542 10.4370 10.4370 10.5058 10.5058 10.5835 10.5835 11.0689 11.0689 11.1803 11.1803 11.4755 11.4755 11.6171 11.6171 11.8721 11.8721 12.0125 12.0125 12.2572 12.2572 12.4238 12.4238 12.6071 12.6071 12.7959 12.7959 13.0451 13.0451 13.2759 13.2759 13.4011 13.4011 13.5935 13.5935 14.0242 14.0242 14.3607 14.3607 14.6590 14.6590 14.6850 14.6850 15.3950 15.3950 15.6693 15.6693 15.8562 15.8562 15.9286 15.9286 16.1695 16.1695 16.4412 16.4412 17.4756 17.4756 17.7974 17.7974 17.9326 17.9326 18.0978 18.0978 18.5521 18.5521 18.6509 18.6509 18.9461 18.9461 19.1102 19.1102 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 0.0636 0.0636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1976-0.1724 ( 7221 PWs) bands (ev): -45.8406 -45.8406 -45.8389 -45.8389 -45.8305 -45.8305 -45.8289 -45.8289 -20.1984 -20.1984 -20.1917 -20.1917 -20.1605 -20.1605 -20.1533 -20.1533 -12.5731 -12.5731 -12.5674 -12.5674 -12.5305 -12.5305 -12.5136 -12.5136 -12.4850 -12.4850 -12.4620 -12.4620 -12.3765 -12.3765 -12.3686 -12.3686 5.3010 5.3010 5.9335 5.9335 6.3862 6.3862 6.7033 6.7033 9.1048 9.1048 9.1834 9.1834 9.3256 9.3256 9.4983 9.4983 9.9560 9.9560 10.0830 10.0830 10.3992 10.3992 10.4512 10.4512 10.5744 10.5744 10.6322 10.6322 11.0290 11.0290 11.1538 11.1538 11.3698 11.3698 11.5665 11.5665 11.7863 11.7863 11.9101 11.9101 12.0493 12.0493 12.1625 12.1625 12.4510 12.4510 12.6321 12.6321 12.9912 12.9912 13.1923 13.1923 13.4243 13.4243 13.6235 13.6235 13.8641 13.8641 14.2460 14.2460 14.5139 14.5139 14.7428 14.7428 15.2778 15.2778 15.4090 15.4090 15.7556 15.7556 16.0547 16.0547 16.5777 16.5777 16.8892 16.8892 17.0685 17.0685 17.3095 17.3095 17.9059 17.9059 18.0822 18.0822 18.3493 18.3493 18.3956 18.3956 19.1375 19.1375 19.3714 19.3714 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 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1976-0.1724 ( 7245 PWs) bands (ev): -45.8380 -45.8380 -45.8366 -45.8366 -45.8318 -45.8318 -45.8303 -45.8303 -20.1954 -20.1954 -20.1894 -20.1894 -20.1710 -20.1710 -20.1647 -20.1647 -12.5910 -12.5910 -12.5847 -12.5847 -12.5434 -12.5434 -12.5300 -12.5300 -12.4740 -12.4740 -12.4531 -12.4531 -12.4004 -12.4004 -12.3894 -12.3894 6.0036 6.0036 6.4101 6.4101 6.7105 6.7105 6.8804 6.8804 9.0795 9.0795 9.1878 9.1878 9.2637 9.2637 9.6312 9.6312 10.0808 10.0808 10.2971 10.2971 10.3825 10.3825 10.6033 10.6033 10.7335 10.7335 10.8007 10.8007 11.0106 11.0106 11.1149 11.1149 11.3075 11.3075 11.4385 11.4385 11.7096 11.7096 11.8553 11.8553 12.0115 12.0115 12.0945 12.0945 12.4008 12.4008 12.5745 12.5745 12.7772 12.7772 12.9050 12.9050 13.2200 13.2200 13.4423 13.4423 13.5776 13.5776 13.8531 13.8531 14.2615 14.2615 14.4404 14.4404 14.8873 14.8873 15.2923 15.2923 15.3681 15.3681 15.5496 15.5496 16.5128 16.5128 16.8535 16.8535 17.0250 17.0250 17.3592 17.3592 17.8795 17.8795 18.1501 18.1501 18.4133 18.4133 18.6676 18.6676 19.2488 19.2488 19.5131 19.5131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1976-0.1724 ( 7242 PWs) bands (ev): -45.8355 -45.8355 -45.8355 -45.8355 -45.8322 -45.8322 -45.8322 -45.8322 -20.1894 -20.1894 -20.1894 -20.1894 -20.1750 -20.1750 -20.1750 -20.1750 -12.5960 -12.5960 -12.5959 -12.5959 -12.5487 -12.5487 -12.5481 -12.5481 -12.4530 -12.4530 -12.4524 -12.4524 -12.4079 -12.4079 -12.4078 -12.4078 6.7008 6.7008 6.7026 6.7026 6.8126 6.8126 6.8200 6.8200 8.9012 8.9012 8.9166 8.9166 9.3483 9.3483 9.3643 9.3643 10.2619 10.2619 10.3724 10.3724 10.4909 10.4909 10.5136 10.5136 10.9316 10.9316 10.9355 10.9355 11.0220 11.0220 11.0597 11.0597 11.5770 11.5770 11.5862 11.5862 11.9128 11.9128 11.9214 11.9214 12.2268 12.2268 12.2360 12.2360 12.4276 12.4276 12.4919 12.4919 12.7281 12.7281 12.7589 12.7589 13.0259 13.0259 13.0282 13.0282 13.5447 13.5447 13.5784 13.5784 13.7857 13.7857 13.8547 13.8547 14.7846 14.7846 14.8131 14.8131 15.2147 15.2147 15.2713 15.2713 16.7422 16.7422 16.7467 16.7467 17.1757 17.1757 17.1821 17.1821 18.3739 18.3739 18.3795 18.3795 18.6110 18.6110 18.6203 18.6203 19.4337 19.4337 19.4365 19.4365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 16.1329 ev ! total energy = -808.00006435 Ry Harris-Foulkes estimate = -808.00006435 Ry estimated scf accuracy < 3.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -6.08996043 Ry hartree contribution = 80.29929618 Ry xc contribution = -286.76283407 Ry ewald contribution = -595.44648769 Ry smearing contrib. (-TS) = -0.00007834 Ry convergence has been achieved in 14 iterations Writing output data file HfSiPt.save init_run : 4.30s CPU 4.53s WALL ( 1 calls) electrons : 162.98s CPU 168.56s WALL ( 1 calls) Called by init_run: wfcinit : 3.62s CPU 3.66s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 140.16s CPU 141.54s WALL ( 14 calls) sum_band : 18.79s CPU 20.92s WALL ( 14 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.12s CPU 0.12s WALL ( 15 calls) newd : 3.98s CPU 6.14s WALL ( 15 calls) mix_rho : 0.10s CPU 0.10s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.41s WALL ( 580 calls) cegterg : 131.58s CPU 132.89s WALL ( 280 calls) Called by sum_band: sum_band:bec : 4.00s CPU 4.01s WALL ( 280 calls) addusdens : 2.53s CPU 4.51s WALL ( 14 calls) Called by *egterg: h_psi : 65.69s CPU 66.26s WALL ( 1391 calls) s_psi : 12.76s CPU 12.77s WALL ( 1391 calls) g_psi : 0.15s CPU 0.17s WALL ( 1091 calls) cdiaghg : 40.04s CPU 40.67s WALL ( 1371 calls) cegterg:over : 5.94s CPU 5.98s WALL ( 1091 calls) cegterg:upda : 5.08s CPU 5.03s WALL ( 1091 calls) cegterg:last : 1.69s CPU 1.65s WALL ( 280 calls) cdiaghg:chol : 2.40s CPU 2.53s WALL ( 1371 calls) cdiaghg:inve : 1.92s CPU 1.99s WALL ( 1371 calls) cdiaghg:para : 3.50s CPU 3.53s WALL ( 2742 calls) Called by h_psi: h_psi:vloc : 44.10s CPU 44.82s WALL ( 1391 calls) h_psi:vnl : 21.34s CPU 21.23s WALL ( 1391 calls) add_vuspsi : 11.62s CPU 11.62s WALL ( 1391 calls) General routines calbec : 13.04s CPU 12.89s WALL ( 1671 calls) fft : 0.30s CPU 0.29s WALL ( 449 calls) ffts : 0.02s CPU 0.02s WALL ( 116 calls) fftw : 47.34s CPU 47.97s WALL ( 468564 calls) interpolate : 0.11s CPU 0.10s WALL ( 116 calls) Parallel routines fft_scatter : 17.16s CPU 17.71s WALL ( 469129 calls) PWSCF : 2m52.80s CPU 3m 0.14s WALL This run was terminated on: 18:59:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=