Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 25 7 2011 1963 281 Max 26 26 8 2026 1988 295 Sum 1871 1841 509 145511 142165 20837 bravais-lattice index = 14 lattice parameter (alat) = 6.0386 a.u. unit-cell volume = 1470.9162 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 192.00 number of Kohn-Sham states= 230 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 325.0000 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)= 6.038619 celldm(2)= 1.975372 celldm(3)= 3.381630 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 1.975372 0.000000 ) a(3) = ( 0.000000 0.000000 3.381630 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.506234 -0.000000 ) b(3) = ( 0.000000 0.000000 0.295715 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Ru 16.00 101.07000 Ru( 1.00) B 3.00 10.81100 B( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6908152 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6908152 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6908152 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6908152 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.0985718), wk = 0.0317460 k( 3) = ( 0.0000000 0.1687446 -0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.1687446 0.0985718), wk = 0.0634921 k( 5) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0317460 k( 6) = ( 0.1428571 -0.0000000 0.0985718), wk = 0.0634921 k( 7) = ( 0.1428571 0.1687446 -0.0000000), wk = 0.0634921 k( 8) = ( 0.1428571 0.1687446 0.0985718), wk = 0.1269841 k( 9) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0317460 k( 10) = ( 0.2857143 -0.0000000 0.0985718), wk = 0.0634921 k( 11) = ( 0.2857143 0.1687446 -0.0000000), wk = 0.0634921 k( 12) = ( 0.2857143 0.1687446 0.0985718), wk = 0.1269841 k( 13) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0317460 k( 14) = ( 0.4285714 -0.0000000 0.0985718), wk = 0.0634921 k( 15) = ( 0.4285714 0.1687446 -0.0000000), wk = 0.0634921 k( 16) = ( 0.4285714 0.1687446 0.0985718), wk = 0.1269841 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0317460 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0634921 k( 5) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0317460 k( 6) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0634921 k( 7) = ( 0.1428571 0.3333333 -0.0000000), wk = 0.0634921 k( 8) = ( 0.1428571 0.3333333 0.3333333), wk = 0.1269841 k( 9) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0317460 k( 10) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0634921 k( 11) = ( 0.2857143 0.3333333 0.0000000), wk = 0.0634921 k( 12) = ( 0.2857143 0.3333333 0.3333333), wk = 0.1269841 k( 13) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0317460 k( 14) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0634921 k( 15) = ( 0.4285714 0.3333333 -0.0000000), wk = 0.0634921 k( 16) = ( 0.4285714 0.3333333 0.3333333), wk = 0.1269841 Dense grid: 145511 G-vectors FFT dimensions: ( 36, 72, 120) Smooth grid: 142165 G-vectors FFT dimensions: ( 36, 72, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.78 Mb ( 508, 230) NL pseudopotentials 1.91 Mb ( 254, 492) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2020) G-vector shells 0.01 Mb ( 1023) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.13 Mb ( 508, 920) Each subspace H/S matrix 0.36 Mb ( 153, 153) Each matrix 3.45 Mb ( 492, 2, 230) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 191.98869, renormalised to 192.00000 Starting wfc are 288 randomized atomic wfcs total cpu time spent up to now is 10.8 secs per-process dynamical memory: 74.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 31.2 secs total energy = -2007.18711676 Ry Harris-Foulkes estimate = -2013.90774544 Ry estimated scf accuracy < 8.17580506 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-03, avg # of iterations = 3.6 total cpu time spent up to now is 62.7 secs total energy = -2001.97978677 Ry Harris-Foulkes estimate = -2025.17993730 Ry estimated scf accuracy < 84.02280463 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-03, avg # of iterations = 3.8 total cpu time spent up to now is 90.3 secs total energy = -2011.45358294 Ry Harris-Foulkes estimate = -2013.13184019 Ry estimated scf accuracy < 5.16841371 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 2.6 total cpu time spent up to now is 110.2 secs total energy = -2011.97331263 Ry Harris-Foulkes estimate = -2012.69296767 Ry estimated scf accuracy < 4.27492649 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-03, avg # of iterations = 1.4 total cpu time spent up to now is 126.2 secs total energy = -2012.28457407 Ry Harris-Foulkes estimate = -2012.31428274 Ry estimated scf accuracy < 0.07490382 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-05, avg # of iterations = 5.1 total cpu time spent up to now is 157.2 secs total energy = -2012.30260685 Ry Harris-Foulkes estimate = -2012.32587555 Ry estimated scf accuracy < 0.05787239 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-05, avg # of iterations = 5.2 total cpu time spent up to now is 184.6 secs total energy = -2012.31215586 Ry Harris-Foulkes estimate = -2012.32410643 Ry estimated scf accuracy < 0.04791271 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-05, avg # of iterations = 3.8 total cpu time spent up to now is 204.6 secs total energy = -2012.31751459 Ry Harris-Foulkes estimate = -2012.31788210 Ry estimated scf accuracy < 0.00088628 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-07, avg # of iterations = 5.8 total cpu time spent up to now is 234.2 secs total energy = -2012.31781155 Ry Harris-Foulkes estimate = -2012.31785596 Ry estimated scf accuracy < 0.00018204 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-08, avg # of iterations = 2.2 total cpu time spent up to now is 253.8 secs total energy = -2012.31782728 Ry Harris-Foulkes estimate = -2012.31784334 Ry estimated scf accuracy < 0.00005161 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-08, avg # of iterations = 2.2 total cpu time spent up to now is 272.7 secs total energy = -2012.31783515 Ry Harris-Foulkes estimate = -2012.31783582 Ry estimated scf accuracy < 0.00000269 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 2.1 total cpu time spent up to now is 292.0 secs total energy = -2012.31783555 Ry Harris-Foulkes estimate = -2012.31783567 Ry estimated scf accuracy < 0.00000092 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-10, avg # of iterations = 1.1 total cpu time spent up to now is 307.7 secs total energy = -2012.31783562 Ry Harris-Foulkes estimate = -2012.31783562 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 3.5 total cpu time spent up to now is 329.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17763 PWs) bands (ev): -51.1805 -51.1805 -51.1802 -51.1802 -50.9964 -50.9964 -50.9809 -50.9809 -50.9693 -50.9693 -50.9533 -50.9533 -47.3354 -47.3354 -47.3352 -47.3352 -47.1237 -47.1237 -47.1228 -47.1228 -47.1081 -47.1081 -47.1074 -47.1074 -23.8057 -23.8057 -23.8037 -23.8037 -23.6311 -23.6311 -23.5938 -23.5938 -23.5575 -23.5575 -23.5274 -23.5274 -20.7687 -20.7687 -20.7631 -20.7631 -20.6469 -20.6469 -20.5929 -20.5929 -20.5468 -20.5468 -20.4926 -20.4926 -20.4337 -20.4337 -20.4249 -20.4249 -20.3816 -20.3816 -20.3697 -20.3697 -20.3536 -20.3536 -20.2239 -20.2239 -20.1374 -20.1374 -20.1261 -20.1261 -19.9771 -19.9771 -19.9696 -19.9696 -19.9607 -19.9607 -19.9422 -19.9422 -11.6230 -11.6230 -11.5882 -11.5882 -11.5406 -11.5406 -11.4923 -11.4923 -11.4639 -11.4639 -11.4063 -11.4063 -11.3350 -11.3350 -11.2616 -11.2616 -11.2357 -11.2357 -11.2246 -11.2246 -11.1892 -11.1892 -11.1842 -11.1842 9.3918 9.3918 10.2883 10.2883 11.1481 11.1481 11.7525 11.7525 12.3296 12.3296 13.6354 13.6354 13.8559 13.8559 14.2787 14.2787 14.5710 14.5710 14.6302 14.6302 14.9618 14.9618 15.1200 15.1200 15.3151 15.3151 15.7681 15.7681 15.8158 15.8158 15.8736 15.8736 15.9366 15.9366 16.3219 16.3219 16.3283 16.3283 16.4627 16.4627 16.8412 16.8412 16.9617 16.9617 17.1024 17.1024 17.1426 17.1426 17.1546 17.1546 17.3191 17.3191 17.3211 17.3211 17.5073 17.5073 17.5845 17.5845 17.7975 17.7975 18.1776 18.1776 18.1858 18.1858 18.3587 18.3587 18.4405 18.4405 18.4537 18.4537 18.7332 18.7332 18.7815 18.7815 18.9065 18.9065 19.0079 19.0079 19.1019 19.1019 19.1672 19.1672 19.5873 19.5873 19.8606 19.8606 19.8758 19.8758 20.0414 20.0414 20.0500 20.0500 20.2045 20.2045 20.2230 20.2230 20.2763 20.2763 20.9926 20.9926 21.0583 21.0583 21.0968 21.0968 21.5914 21.5914 21.9228 21.9228 22.1232 22.1232 22.2791 22.2791 22.4409 22.4409 22.5712 22.5712 22.5827 22.5827 22.8366 22.8366 23.2548 23.2548 23.3050 23.3050 23.5152 23.5152 23.5509 23.5509 23.5932 23.5932 23.7847 23.7847 23.9251 23.9251 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 0.9945 0.9945 0.5924 0.5924 0.0792 0.0792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0986 ( 17774 PWs) bands (ev): -51.1804 -51.1804 -51.1803 -51.1803 -50.9938 -50.9938 -50.9869 -50.9869 -50.9631 -50.9631 -50.9560 -50.9560 -47.3353 -47.3353 -47.3352 -47.3352 -47.1235 -47.1235 -47.1230 -47.1230 -47.1079 -47.1079 -47.1076 -47.1076 -23.8052 -23.8052 -23.8042 -23.8042 -23.6240 -23.6240 -23.6067 -23.6067 -23.5463 -23.5463 -23.5326 -23.5326 -20.7678 -20.7678 -20.7651 -20.7651 -20.6312 -20.6312 -20.6033 -20.6033 -20.5420 -20.5420 -20.5200 -20.5200 -20.4265 -20.4265 -20.4245 -20.4245 -20.3819 -20.3819 -20.3793 -20.3793 -20.3095 -20.3095 -20.2503 -20.2503 -20.1328 -20.1328 -20.1276 -20.1276 -19.9792 -19.9792 -19.9752 -19.9752 -19.9517 -19.9517 -19.9437 -19.9437 -11.6155 -11.6155 -11.5982 -11.5982 -11.5334 -11.5334 -11.5133 -11.5133 -11.4416 -11.4416 -11.4173 -11.4173 -11.3141 -11.3141 -11.2782 -11.2782 -11.2328 -11.2328 -11.2273 -11.2273 -11.1877 -11.1877 -11.1853 -11.1853 9.5434 9.5434 9.9465 9.9465 11.4534 11.4534 11.6971 11.6971 12.5174 12.5174 13.1052 13.1052 13.9911 13.9911 14.2717 14.2717 14.6080 14.6080 14.7259 14.7259 15.0645 15.0645 15.2053 15.2053 15.3120 15.3120 15.7384 15.7384 15.8247 15.8247 15.8370 15.8370 15.8961 15.8961 16.0775 16.0775 16.3655 16.3655 16.5077 16.5077 16.6150 16.6150 16.8540 16.8540 17.1406 17.1406 17.1906 17.1906 17.3324 17.3324 17.4254 17.4254 17.5484 17.5484 17.5729 17.5729 17.6523 17.6523 17.7532 17.7532 18.0282 18.0282 18.1806 18.1806 18.4013 18.4013 18.5395 18.5395 18.5885 18.5885 18.6341 18.6341 18.7456 18.7456 18.8476 18.8476 18.9297 18.9297 19.1380 19.1380 19.2873 19.2873 19.2952 19.2952 19.5010 19.5010 19.6659 19.6659 19.9035 19.9035 19.9214 19.9214 20.3336 20.3336 20.6136 20.6136 20.8410 20.8410 20.9399 20.9399 21.1300 21.1300 21.3802 21.3802 21.4881 21.4881 21.6634 21.6634 22.2068 22.2068 22.2611 22.2611 22.4324 22.4324 22.5038 22.5038 22.7210 22.7210 22.9066 22.9066 23.1694 23.1694 23.3174 23.3174 23.3853 23.3853 23.4349 23.4349 23.4928 23.4928 23.6230 23.6230 23.7324 23.7324 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 0.9999 0.9999 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1687-0.0000 ( 17808 PWs) bands (ev): -51.1804 -51.1804 -51.1801 -51.1801 -50.9966 -50.9966 -50.9810 -50.9810 -50.9693 -50.9693 -50.9533 -50.9533 -47.3354 -47.3354 -47.3352 -47.3352 -47.1235 -47.1235 -47.1226 -47.1226 -47.1083 -47.1083 -47.1076 -47.1076 -23.8067 -23.8067 -23.8045 -23.8045 -23.6311 -23.6311 -23.5939 -23.5939 -23.5563 -23.5563 -23.5265 -23.5265 -20.7754 -20.7754 -20.7592 -20.7592 -20.6556 -20.6556 -20.6069 -20.6069 -20.5363 -20.5363 -20.4944 -20.4944 -20.4187 -20.4187 -20.4078 -20.4078 -20.3757 -20.3757 -20.3697 -20.3697 -20.3517 -20.3517 -20.2249 -20.2249 -20.1488 -20.1488 -20.1321 -20.1321 -20.0091 -20.0091 -19.9821 -19.9821 -19.9409 -19.9409 -19.9229 -19.9229 -11.6205 -11.6205 -11.5898 -11.5898 -11.5313 -11.5313 -11.4812 -11.4812 -11.4643 -11.4643 -11.3973 -11.3973 -11.3392 -11.3392 -11.2698 -11.2698 -11.2311 -11.2311 -11.2219 -11.2219 -11.2022 -11.2022 -11.1993 -11.1993 9.7286 9.7286 10.4056 10.4056 11.3608 11.3608 11.4587 11.4587 12.1734 12.1734 13.4021 13.4021 13.7128 13.7128 13.8984 13.8984 13.9372 13.9372 14.5291 14.5291 14.8418 14.8418 14.9056 14.9056 15.4070 15.4070 15.8901 15.8901 15.9443 15.9443 16.0456 16.0456 16.0731 16.0731 16.0833 16.0833 16.4313 16.4313 16.6597 16.6597 16.8407 16.8407 16.9094 16.9094 17.1536 17.1536 17.2682 17.2682 17.4003 17.4003 17.4765 17.4765 17.7076 17.7076 17.8386 17.8386 17.9462 17.9462 17.9779 17.9779 18.0666 18.0666 18.3090 18.3090 18.3476 18.3476 18.4239 18.4239 18.5088 18.5088 18.5850 18.5850 18.7975 18.7975 18.8317 18.8317 18.8920 18.8920 19.2947 19.2947 19.3324 19.3324 19.5180 19.5180 19.5321 19.5321 19.7480 19.7480 19.8414 19.8414 19.9082 19.9082 20.0215 20.0215 20.4887 20.4887 20.8347 20.8347 20.8767 20.8767 21.0576 21.0576 21.1566 21.1566 21.3032 21.3032 21.9117 21.9117 21.9925 21.9925 22.1037 22.1037 22.1306 22.1306 22.3736 22.3736 22.6421 22.6421 22.7635 22.7635 23.1167 23.1167 23.1650 23.1650 23.4763 23.4763 23.6762 23.6762 23.7983 23.7983 23.8440 23.8440 23.9146 23.9146 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 0.6048 0.6048 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1687 0.0986 ( 17823 PWs) bands (ev): -51.1803 -51.1803 -51.1802 -51.1802 -50.9940 -50.9940 -50.9871 -50.9871 -50.9631 -50.9631 -50.9560 -50.9560 -47.3353 -47.3353 -47.3352 -47.3352 -47.1233 -47.1233 -47.1228 -47.1228 -47.1081 -47.1081 -47.1077 -47.1077 -23.8062 -23.8062 -23.8051 -23.8051 -23.6241 -23.6241 -23.6067 -23.6067 -23.5453 -23.5453 -23.5316 -23.5316 -20.7717 -20.7717 -20.7637 -20.7637 -20.6426 -20.6426 -20.6179 -20.6179 -20.5315 -20.5315 -20.5133 -20.5133 -20.4144 -20.4144 -20.4100 -20.4100 -20.3794 -20.3794 -20.3745 -20.3745 -20.3097 -20.3097 -20.2518 -20.2518 -20.1419 -20.1419 -20.1343 -20.1343 -20.0048 -20.0048 -19.9918 -19.9918 -19.9336 -19.9336 -19.9253 -19.9253 -11.6143 -11.6143 -11.5991 -11.5991 -11.5240 -11.5240 -11.5041 -11.5041 -11.4376 -11.4376 -11.4103 -11.4103 -11.3193 -11.3193 -11.2856 -11.2856 -11.2288 -11.2288 -11.2242 -11.2242 -11.2011 -11.2011 -11.1997 -11.1997 9.8561 9.8561 10.1765 10.1765 11.4226 11.4226 11.5040 11.5040 12.3709 12.3709 12.9122 12.9122 13.8526 13.8526 13.8866 13.8866 14.2700 14.2700 14.5410 14.5410 14.7783 14.7783 14.8427 14.8427 15.3455 15.3455 15.5689 15.5689 15.9646 15.9646 16.0249 16.0249 16.1014 16.1014 16.2629 16.2629 16.5699 16.5699 16.6849 16.6849 16.8409 16.8409 17.0018 17.0018 17.0798 17.0798 17.2965 17.2965 17.3435 17.3435 17.4949 17.4949 17.6513 17.6513 17.6685 17.6685 17.9834 17.9834 18.0631 18.0631 18.1854 18.1854 18.2518 18.2518 18.3115 18.3115 18.5264 18.5264 18.6268 18.6268 18.7551 18.7551 18.8366 18.8366 18.9440 18.9440 18.9969 18.9969 19.1298 19.1298 19.2639 19.2639 19.3426 19.3426 19.4128 19.4128 19.4661 19.4661 19.6805 19.6805 19.7315 19.7315 20.0404 20.0404 20.4487 20.4487 20.9402 20.9402 21.0539 21.0539 21.1894 21.1894 21.3489 21.3489 21.6041 21.6041 21.8326 21.8326 22.0194 22.0194 22.1169 22.1169 22.2163 22.2163 22.3493 22.3493 22.4315 22.4315 22.6580 22.6580 23.1673 23.1673 23.3205 23.3205 23.3946 23.3946 23.6911 23.6911 23.7889 23.7889 23.8562 23.8562 24.0172 24.0172 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 0.9999 0.9999 0.6673 0.6673 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 k = 0.1429-0.0000-0.0000 ( 17755 PWs) bands (ev): -51.1790 -51.1790 -51.1787 -51.1787 -50.9949 -50.9949 -50.9795 -50.9795 -50.9678 -50.9678 -50.9520 -50.9520 -47.3333 -47.3333 -47.3330 -47.3330 -47.1214 -47.1214 -47.1207 -47.1207 -47.1058 -47.1058 -47.1052 -47.1052 -23.8097 -23.8097 -23.8079 -23.8079 -23.6349 -23.6349 -23.5979 -23.5979 -23.5620 -23.5620 -23.5317 -23.5317 -20.7839 -20.7839 -20.7435 -20.7435 -20.6485 -20.6485 -20.6264 -20.6264 -20.5821 -20.5821 -20.4842 -20.4842 -20.4492 -20.4492 -20.4393 -20.4393 -20.4029 -20.4029 -20.3861 -20.3861 -20.3652 -20.3652 -20.2269 -20.2269 -20.1401 -20.1401 -20.1110 -20.1110 -19.9795 -19.9795 -19.9727 -19.9727 -19.9527 -19.9527 -19.9473 -19.9473 -11.6170 -11.6170 -11.5850 -11.5850 -11.5546 -11.5546 -11.5069 -11.5069 -11.4868 -11.4868 -11.4314 -11.4314 -11.3446 -11.3446 -11.2863 -11.2863 -11.2746 -11.2746 -11.2674 -11.2674 -11.2166 -11.2166 -11.2065 -11.2065 9.7219 9.7219 10.4948 10.4948 11.3636 11.3636 11.8612 11.8612 12.5033 12.5033 13.6562 13.6562 14.2202 14.2202 14.4817 14.4817 14.7225 14.7225 14.8585 14.8585 15.1714 15.1714 15.3908 15.3908 15.5559 15.5559 15.5834 15.5834 15.8072 15.8072 15.8920 15.8920 16.0259 16.0259 16.3223 16.3223 16.5594 16.5594 16.6153 16.6153 16.7091 16.7091 16.8585 16.8585 16.8899 16.8899 16.9806 16.9806 17.0454 17.0454 17.1104 17.1104 17.1412 17.1412 17.2318 17.2318 17.2761 17.2761 17.3326 17.3326 17.5448 17.5448 18.0377 18.0377 18.1158 18.1158 18.3691 18.3691 18.4119 18.4119 18.4635 18.4635 18.5796 18.5796 18.7408 18.7408 18.9110 18.9110 18.9475 18.9475 19.1088 19.1088 19.1228 19.1228 19.6237 19.6237 19.7742 19.7742 19.9133 19.9133 20.2556 20.2556 20.7130 20.7130 20.7820 20.7820 20.8602 20.8602 21.0541 21.0541 21.3720 21.3720 21.4457 21.4457 21.6484 21.6484 22.1366 22.1366 22.2962 22.2962 22.3452 22.3452 22.4573 22.4573 22.5891 22.5891 22.7606 22.7606 22.9767 22.9767 23.2195 23.2195 23.2841 23.2841 23.4206 23.4206 23.4443 23.4443 23.6345 23.6345 23.7271 23.7271 23.7661 23.7661 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 0.6638 0.6638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000 0.0986 ( 17767 PWs) bands (ev): -51.1789 -51.1789 -51.1788 -51.1788 -50.9923 -50.9923 -50.9855 -50.9855 -50.9617 -50.9617 -50.9547 -50.9547 -47.3332 -47.3332 -47.3331 -47.3331 -47.1213 -47.1213 -47.1209 -47.1209 -47.1056 -47.1056 -47.1053 -47.1053 -23.8094 -23.8094 -23.8083 -23.8083 -23.6279 -23.6279 -23.6108 -23.6108 -23.5507 -23.5507 -23.5369 -23.5369 -20.7838 -20.7838 -20.7440 -20.7440 -20.6425 -20.6425 -20.6289 -20.6289 -20.5764 -20.5764 -20.5079 -20.5079 -20.4485 -20.4485 -20.4423 -20.4423 -20.4075 -20.4075 -20.3898 -20.3898 -20.3155 -20.3155 -20.2534 -20.2534 -20.1400 -20.1400 -20.1090 -20.1090 -19.9796 -19.9796 -19.9721 -19.9721 -19.9586 -19.9586 -19.9417 -19.9417 -11.6101 -11.6101 -11.5939 -11.5939 -11.5476 -11.5476 -11.5280 -11.5280 -11.4648 -11.4648 -11.4414 -11.4414 -11.3276 -11.3276 -11.2990 -11.2990 -11.2725 -11.2725 -11.2687 -11.2687 -11.2145 -11.2145 -11.2095 -11.2095 9.8578 9.8578 10.2123 10.2123 11.5976 11.5976 11.8070 11.8070 12.6888 12.6888 13.2158 13.2158 14.3432 14.3432 14.5750 14.5750 14.7928 14.7928 14.9976 14.9976 15.0746 15.0746 15.4363 15.4363 15.4891 15.4891 15.6753 15.6753 15.7406 15.7406 15.8473 15.8473 15.9590 15.9590 16.2132 16.2132 16.5049 16.5049 16.5646 16.5646 16.6136 16.6136 16.8020 16.8020 16.8256 16.8256 16.8534 16.8534 17.0726 17.0726 17.1175 17.1175 17.2775 17.2775 17.3215 17.3215 17.4898 17.4898 17.6244 17.6244 17.6969 17.6969 18.0014 18.0014 18.0793 18.0793 18.1051 18.1051 18.4513 18.4513 18.5042 18.5042 18.5552 18.5552 18.7126 18.7126 18.9135 18.9135 18.9588 18.9588 19.0875 19.0875 19.2395 19.2395 19.4343 19.4343 19.5805 19.5805 20.1038 20.1038 20.2912 20.2912 20.6459 20.6459 20.7529 20.7529 21.1122 21.1122 21.1893 21.1893 21.3994 21.3994 21.4810 21.4810 21.6285 21.6285 21.9020 21.9020 22.2630 22.2630 22.3616 22.3616 22.4316 22.4316 22.4800 22.4800 22.7511 22.7511 22.8013 22.8013 23.1029 23.1029 23.2617 23.2617 23.2996 23.2996 23.3852 23.3852 23.6389 23.6389 23.7899 23.7899 23.8973 23.8973 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 0.0268 0.0268 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 k = 0.1429 0.1687-0.0000 ( 17792 PWs) bands (ev): -51.1789 -51.1789 -51.1786 -51.1786 -50.9951 -50.9951 -50.9796 -50.9796 -50.9678 -50.9678 -50.9520 -50.9520 -47.3333 -47.3333 -47.3330 -47.3330 -47.1212 -47.1212 -47.1204 -47.1204 -47.1060 -47.1060 -47.1055 -47.1055 -23.8104 -23.8104 -23.8084 -23.8084 -23.6349 -23.6349 -23.5979 -23.5979 -23.5613 -23.5613 -23.5311 -23.5311 -20.7789 -20.7789 -20.7446 -20.7446 -20.6764 -20.6764 -20.6223 -20.6223 -20.5530 -20.5530 -20.5056 -20.5056 -20.4425 -20.4425 -20.4266 -20.4266 -20.4010 -20.4010 -20.3851 -20.3851 -20.3642 -20.3642 -20.2281 -20.2281 -20.1368 -20.1368 -20.1211 -20.1211 -20.0006 -20.0006 -19.9879 -19.9879 -19.9365 -19.9365 -19.9304 -19.9304 -11.6161 -11.6161 -11.5863 -11.5863 -11.5480 -11.5480 -11.5077 -11.5077 -11.4751 -11.4751 -11.4196 -11.4196 -11.3468 -11.3468 -11.2881 -11.2881 -11.2711 -11.2711 -11.2641 -11.2641 -11.2317 -11.2317 -11.2260 -11.2260 10.0124 10.0124 10.5884 10.5884 11.5350 11.5350 11.6234 11.6234 12.4049 12.4049 13.4037 13.4037 14.0339 14.0339 14.1424 14.1424 14.2660 14.2660 14.8082 14.8082 14.9878 14.9878 15.0959 15.0959 15.6942 15.6942 15.7744 15.7744 15.7871 15.7871 16.0272 16.0272 16.2046 16.2046 16.2615 16.2615 16.5411 16.5411 16.6469 16.6469 16.7166 16.7166 16.7500 16.7500 16.9012 16.9012 16.9678 16.9678 17.0960 17.0960 17.3200 17.3200 17.3862 17.3862 17.4717 17.4717 17.5544 17.5544 17.8676 17.8676 17.9329 17.9329 18.0505 18.0505 18.1566 18.1566 18.2402 18.2402 18.3690 18.3690 18.4823 18.4823 18.5730 18.5730 18.6966 18.6966 18.9167 18.9167 18.9659 18.9659 19.1118 19.1118 19.3475 19.3475 19.5016 19.5016 19.7029 19.7029 19.7277 19.7277 19.9974 19.9974 20.4227 20.4227 20.6973 20.6973 20.9497 20.9497 21.0616 21.0616 21.3485 21.3485 21.5905 21.5905 21.7482 21.7482 21.9086 21.9086 22.1648 22.1648 22.2061 22.2061 22.3564 22.3564 22.4581 22.4581 22.5829 22.5829 22.6320 22.6320 22.9348 22.9348 23.2632 23.2632 23.4805 23.4805 23.5639 23.5639 23.6961 23.6961 23.7953 23.7953 24.0459 24.0459 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 0.9998 0.9998 0.5322 0.5322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.1687 0.0986 ( 17805 PWs) bands (ev): -51.1788 -51.1788 -51.1787 -51.1787 -50.9924 -50.9924 -50.9856 -50.9856 -50.9617 -50.9617 -50.9547 -50.9547 -47.3332 -47.3332 -47.3331 -47.3331 -47.1210 -47.1210 -47.1206 -47.1206 -47.1059 -47.1059 -47.1056 -47.1056 -23.8100 -23.8100 -23.8088 -23.8088 -23.6280 -23.6280 -23.6108 -23.6108 -23.5501 -23.5501 -23.5363 -23.5363 -20.7781 -20.7781 -20.7458 -20.7458 -20.6726 -20.6726 -20.6242 -20.6242 -20.5447 -20.5447 -20.5210 -20.5210 -20.4447 -20.4447 -20.4405 -20.4405 -20.4030 -20.4030 -20.3864 -20.3864 -20.3156 -20.3156 -20.2543 -20.2543 -20.1364 -20.1364 -20.1193 -20.1193 -19.9985 -19.9985 -19.9912 -19.9912 -19.9365 -19.9365 -19.9290 -19.9290 -11.6098 -11.6098 -11.5949 -11.5949 -11.5416 -11.5416 -11.5236 -11.5236 -11.4559 -11.4559 -11.4313 -11.4313 -11.3298 -11.3298 -11.3009 -11.3009 -11.2689 -11.2689 -11.2656 -11.2656 -11.2306 -11.2306 -11.2276 -11.2276 10.1252 10.1252 10.4017 10.4017 11.5822 11.5822 11.6438 11.6438 12.5905 12.5905 13.0554 13.0554 14.1397 14.1397 14.1689 14.1689 14.4950 14.4950 14.7938 14.7938 14.9184 14.9184 15.0261 15.0261 15.5351 15.5351 15.6690 15.6690 15.8662 15.8662 15.9187 15.9187 16.2568 16.2568 16.3910 16.3910 16.5895 16.5895 16.6378 16.6378 16.6929 16.6929 16.7955 16.7955 16.9049 16.9049 17.0161 17.0161 17.1048 17.1048 17.2647 17.2647 17.3627 17.3627 17.4375 17.4375 17.5861 17.5861 17.7859 17.7859 18.0451 18.0451 18.1157 18.1157 18.1737 18.1737 18.2850 18.2850 18.4626 18.4626 18.5361 18.5361 18.6192 18.6192 18.7156 18.7156 18.8251 18.8251 18.9537 18.9537 19.0824 19.0824 19.2634 19.2634 19.4158 19.4158 19.5796 19.5796 19.7404 19.7404 19.8249 19.8249 20.4717 20.4717 20.6464 20.6464 21.1212 21.1212 21.3051 21.3051 21.4241 21.4241 21.5448 21.5448 21.6997 21.6997 21.8643 21.8643 22.1965 22.1965 22.2913 22.2913 22.3949 22.3949 22.4641 22.4641 22.5316 22.5316 22.6287 22.6287 22.8906 22.8906 23.1113 23.1113 23.3598 23.3598 23.5377 23.5377 23.6513 23.6513 23.8281 23.8281 24.0300 24.0300 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 0.0141 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000-0.0000 ( 17775 PWs) bands (ev): -51.1756 -51.1756 -51.1754 -51.1754 -50.9916 -50.9916 -50.9763 -50.9763 -50.9646 -50.9646 -50.9490 -50.9490 -47.3285 -47.3285 -47.3282 -47.3282 -47.1164 -47.1164 -47.1159 -47.1159 -47.1004 -47.1004 -47.1002 -47.1002 -23.8189 -23.8189 -23.8178 -23.8178 -23.6437 -23.6437 -23.6072 -23.6072 -23.5725 -23.5725 -23.5414 -23.5414 -20.7932 -20.7932 -20.7379 -20.7379 -20.6957 -20.6957 -20.6748 -20.6748 -20.6140 -20.6140 -20.5006 -20.5006 -20.4878 -20.4878 -20.4793 -20.4793 -20.4285 -20.4285 -20.4081 -20.4081 -20.3722 -20.3722 -20.2311 -20.2311 -20.1416 -20.1416 -20.1044 -20.1044 -19.9939 -19.9939 -19.9702 -19.9702 -19.9647 -19.9647 -19.9339 -19.9339 -11.6220 -11.6220 -11.6130 -11.6130 -11.5936 -11.5936 -11.5795 -11.5795 -11.4904 -11.4904 -11.4546 -11.4546 -11.4030 -11.4030 -11.3753 -11.3753 -11.3554 -11.3554 -11.3431 -11.3431 -11.2408 -11.2408 -11.2156 -11.2156 10.5593 10.5593 10.9568 10.9568 11.8194 11.8194 12.0633 12.0633 12.8959 12.8959 13.5872 13.5872 14.3016 14.3016 14.7725 14.7725 14.9231 14.9231 15.2726 15.2726 15.3495 15.3495 15.4322 15.4322 15.5066 15.5066 15.5640 15.5640 15.6515 15.6515 15.9705 15.9705 16.0742 16.0742 16.3069 16.3069 16.3708 16.3708 16.5564 16.5564 16.6422 16.6422 16.6950 16.6950 16.9407 16.9407 17.0377 17.0377 17.1021 17.1021 17.2194 17.2194 17.2380 17.2380 17.2501 17.2501 17.4575 17.4575 17.4691 17.4691 17.4996 17.4996 17.5452 17.5452 17.9570 17.9570 18.0053 18.0053 18.0314 18.0314 18.1672 18.1672 18.2167 18.2167 18.5597 18.5597 18.6569 18.6569 18.7519 18.7519 18.9118 18.9118 19.2507 19.2507 19.3426 19.3426 19.4165 19.4165 19.7251 19.7251 20.0261 20.0261 21.2933 21.2933 21.4965 21.4965 21.5283 21.5283 21.5699 21.5699 21.6007 21.6007 21.6473 21.6473 21.8554 21.8554 21.9261 21.9261 22.3615 22.3615 22.4796 22.4796 22.6574 22.6574 22.6987 22.6987 22.7602 22.7602 22.8016 22.8016 23.0319 23.0319 23.1990 23.1990 23.4418 23.4418 23.6290 23.6290 23.6925 23.6925 23.7500 23.7500 24.0868 24.0868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857-0.0000 0.0986 ( 17775 PWs) bands (ev): -51.1755 -51.1755 -51.1754 -51.1754 -50.9890 -50.9890 -50.9822 -50.9822 -50.9586 -50.9586 -50.9517 -50.9517 -47.3284 -47.3284 -47.3283 -47.3283 -47.1163 -47.1163 -47.1161 -47.1161 -47.1004 -47.1004 -47.1002 -47.1002 -23.8189 -23.8189 -23.8178 -23.8178 -23.6370 -23.6370 -23.6201 -23.6201 -23.5609 -23.5609 -23.5468 -23.5468 -20.7933 -20.7933 -20.7384 -20.7384 -20.6944 -20.6944 -20.6780 -20.6780 -20.5991 -20.5991 -20.5185 -20.5185 -20.4953 -20.4953 -20.4828 -20.4828 -20.4298 -20.4298 -20.4145 -20.4145 -20.3234 -20.3234 -20.2596 -20.2596 -20.1406 -20.1406 -20.1033 -20.1033 -19.9919 -19.9919 -19.9730 -19.9730 -19.9555 -19.9555 -19.9407 -19.9407 -11.6193 -11.6193 -11.6126 -11.6126 -11.5931 -11.5931 -11.5840 -11.5840 -11.4834 -11.4834 -11.4667 -11.4667 -11.3937 -11.3937 -11.3810 -11.3810 -11.3513 -11.3513 -11.3451 -11.3451 -11.2345 -11.2345 -11.2218 -11.2218 10.6417 10.6417 10.8354 10.8354 11.8995 11.8995 12.0185 12.0185 13.0187 13.0187 13.3368 13.3368 14.5397 14.5397 14.7064 14.7064 15.0717 15.0717 15.2503 15.2503 15.3291 15.3291 15.3893 15.3893 15.5010 15.5010 15.6220 15.6220 15.7100 15.7100 15.8184 15.8184 15.8852 15.8852 16.1963 16.1963 16.3753 16.3753 16.6045 16.6045 16.6813 16.6813 16.7024 16.7024 16.8530 16.8530 16.9064 16.9064 17.1424 17.1424 17.2636 17.2636 17.3313 17.3313 17.3614 17.3614 17.4525 17.4525 17.5325 17.5325 17.5925 17.5925 17.6633 17.6633 17.9025 17.9025 17.9393 17.9393 18.1012 18.1012 18.1444 18.1444 18.3593 18.3593 18.3955 18.3955 18.4759 18.4759 18.8588 18.8588 18.9544 18.9544 19.1882 19.1882 19.2943 19.2943 19.4869 19.4869 19.8327 19.8327 19.9532 19.9532 21.1842 21.1842 21.3161 21.3161 21.5313 21.5313 21.5666 21.5666 21.6276 21.6276 21.6784 21.6784 21.8631 21.8631 22.0584 22.0584 22.1918 22.1918 22.3459 22.3459 22.6220 22.6220 22.7254 22.7254 22.8897 22.8897 23.0088 23.0088 23.1262 23.1262 23.2097 23.2097 23.4149 23.4149 23.5999 23.5999 23.6592 23.6592 23.9100 23.9100 23.9916 23.9916 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 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 k = 0.2857 0.1687-0.0000 ( 17757 PWs) bands (ev): -51.1755 -51.1755 -51.1753 -51.1753 -50.9916 -50.9916 -50.9764 -50.9764 -50.9646 -50.9646 -50.9490 -50.9490 -47.3285 -47.3285 -47.3282 -47.3282 -47.1159 -47.1159 -47.1154 -47.1154 -47.1010 -47.1010 -47.1007 -47.1007 -23.8187 -23.8187 -23.8175 -23.8175 -23.6437 -23.6437 -23.6072 -23.6072 -23.5727 -23.5727 -23.5416 -23.5416 -20.7783 -20.7783 -20.7404 -20.7404 -20.7103 -20.7103 -20.6754 -20.6754 -20.5792 -20.5792 -20.5360 -20.5360 -20.5007 -20.5007 -20.4643 -20.4643 -20.4247 -20.4247 -20.4084 -20.4084 -20.3778 -20.3778 -20.2350 -20.2350 -20.1286 -20.1286 -20.1128 -20.1128 -20.0059 -20.0059 -19.9761 -19.9761 -19.9509 -19.9509 -19.9267 -19.9267 -11.6204 -11.6204 -11.6153 -11.6153 -11.5932 -11.5932 -11.5783 -11.5783 -11.4795 -11.4795 -11.4448 -11.4448 -11.4016 -11.4016 -11.3740 -11.3740 -11.3521 -11.3521 -11.3372 -11.3372 -11.2589 -11.2589 -11.2329 -11.2329 10.7130 10.7130 10.9766 10.9766 11.8682 11.8682 11.9293 11.9293 12.9956 12.9956 13.3727 13.3727 14.3287 14.3287 14.5951 14.5951 14.6994 14.6994 14.9507 14.9507 15.1113 15.1113 15.2847 15.2847 15.6110 15.6110 15.7609 15.7609 15.8701 15.8701 16.0783 16.0783 16.2031 16.2031 16.2854 16.2854 16.4690 16.4690 16.6269 16.6269 16.7265 16.7265 16.7476 16.7476 16.9077 16.9077 17.0057 17.0057 17.1476 17.1476 17.2676 17.2676 17.3479 17.3479 17.3786 17.3786 17.4388 17.4388 17.4632 17.4632 17.6973 17.6973 17.7202 17.7202 17.8751 17.8751 18.1022 18.1022 18.1777 18.1777 18.2547 18.2547 18.3469 18.3469 18.5234 18.5234 18.6267 18.6267 18.6934 18.6934 18.8655 18.8655 18.9875 18.9875 19.1380 19.1380 19.3536 19.3536 19.5579 19.5579 19.6421 19.6421 21.1402 21.1402 21.3743 21.3743 21.4131 21.4131 21.4884 21.4884 21.7094 21.7094 21.8295 21.8295 21.9834 21.9834 22.0841 22.0841 22.2078 22.2078 22.3582 22.3582 22.4301 22.4301 22.4998 22.4998 22.6448 22.6448 22.8516 22.8516 23.1990 23.1990 23.4062 23.4062 23.5285 23.5285 23.7736 23.7736 23.9890 23.9890 24.0493 24.0493 24.3499 24.3499 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 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.1687 0.0986 ( 17774 PWs) bands (ev): -51.1755 -51.1755 -51.1754 -51.1754 -50.9890 -50.9890 -50.9823 -50.9823 -50.9586 -50.9586 -50.9517 -50.9517 -47.3284 -47.3284 -47.3283 -47.3283 -47.1158 -47.1158 -47.1155 -47.1155 -47.1009 -47.1009 -47.1008 -47.1008 -23.8187 -23.8187 -23.8176 -23.8176 -23.6370 -23.6370 -23.6202 -23.6202 -23.5611 -23.5611 -23.5469 -23.5469 -20.7784 -20.7784 -20.7410 -20.7410 -20.7102 -20.7102 -20.6747 -20.6747 -20.5662 -20.5662 -20.5365 -20.5365 -20.5081 -20.5081 -20.4900 -20.4900 -20.4280 -20.4280 -20.4118 -20.4118 -20.3266 -20.3266 -20.2630 -20.2630 -20.1271 -20.1271 -20.1121 -20.1121 -19.9997 -19.9997 -19.9821 -19.9821 -19.9439 -19.9439 -19.9322 -19.9322 -11.6179 -11.6179 -11.6138 -11.6138 -11.5929 -11.5929 -11.5835 -11.5835 -11.4732 -11.4732 -11.4573 -11.4573 -11.3912 -11.3912 -11.3789 -11.3789 -11.3475 -11.3475 -11.3402 -11.3402 -11.2525 -11.2525 -11.2394 -11.2394 10.7746 10.7746 10.9060 10.9060 11.8880 11.8880 11.9197 11.9197 13.0516 13.0516 13.2331 13.2331 14.4206 14.4206 14.6236 14.6236 14.7870 14.7870 14.9321 14.9321 15.1590 15.1590 15.3973 15.3973 15.4640 15.4640 15.5743 15.5743 15.9172 15.9172 16.1002 16.1002 16.1927 16.1927 16.3547 16.3547 16.4784 16.4784 16.5292 16.5292 16.6231 16.6231 16.6981 16.6981 16.9751 16.9751 17.0095 17.0095 17.1381 17.1381 17.1952 17.1952 17.2672 17.2672 17.3994 17.3994 17.5413 17.5413 17.5954 17.5954 17.6292 17.6292 17.7334 17.7334 17.8394 17.8394 18.0728 18.0728 18.1945 18.1945 18.3532 18.3532 18.4290 18.4290 18.4868 18.4868 18.6392 18.6392 18.7258 18.7258 18.8321 18.8321 19.1554 19.1554 19.2154 19.2154 19.2960 19.2960 19.4777 19.4777 19.5365 19.5365 21.0956 21.0956 21.2985 21.2985 21.4540 21.4540 21.5472 21.5472 21.6345 21.6345 21.8057 21.8057 21.9244 21.9244 22.1049 22.1049 22.2521 22.2521 22.3440 22.3440 22.4731 22.4731 22.5985 22.5985 22.7544 22.7544 22.8592 22.8592 23.0644 23.0644 23.3401 23.3401 23.4647 23.4647 23.6789 23.6789 24.0545 24.0545 24.2725 24.2725 24.3457 24.3457 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 0.0855 0.0855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0000-0.0000 ( 17736 PWs) bands (ev): -51.1728 -51.1728 -51.1727 -51.1727 -50.9889 -50.9889 -50.9738 -50.9738 -50.9620 -50.9620 -50.9467 -50.9467 -47.3246 -47.3246 -47.3244 -47.3244 -47.1124 -47.1124 -47.1121 -47.1121 -47.0962 -47.0962 -47.0961 -47.0961 -23.8264 -23.8264 -23.8259 -23.8259 -23.6509 -23.6509 -23.6147 -23.6147 -23.5811 -23.5811 -23.5494 -23.5494 -20.7959 -20.7959 -20.7731 -20.7731 -20.7310 -20.7310 -20.7026 -20.7026 -20.6213 -20.6213 -20.5313 -20.5313 -20.5141 -20.5141 -20.5046 -20.5046 -20.4363 -20.4363 -20.4204 -20.4204 -20.3680 -20.3680 -20.2334 -20.2334 -20.1373 -20.1373 -20.1176 -20.1176 -20.0073 -20.0073 -19.9852 -19.9852 -19.9548 -19.9548 -19.9283 -19.9283 -11.6887 -11.6887 -11.6779 -11.6779 -11.6012 -11.6012 -11.5879 -11.5879 -11.5198 -11.5198 -11.4753 -11.4753 -11.4620 -11.4620 -11.4442 -11.4442 -11.3965 -11.3965 -11.3771 -11.3771 -11.2369 -11.2369 -11.2125 -11.2125 11.3343 11.3343 11.4010 11.4010 12.1292 12.1292 12.1852 12.1852 13.2782 13.2782 13.4602 13.4602 14.0778 14.0778 14.4199 14.4199 14.6961 14.6961 14.7645 14.7645 15.1112 15.1112 15.1524 15.1524 15.2782 15.2782 15.7262 15.7262 15.7355 15.7355 15.8249 15.8249 16.1213 16.1213 16.2269 16.2269 16.3499 16.3499 16.4236 16.4236 16.6950 16.6950 16.8093 16.8093 16.8793 16.8793 16.9826 16.9826 17.2533 17.2533 17.4337 17.4337 17.4867 17.4867 17.5457 17.5457 17.6114 17.6114 17.7823 17.7823 17.8708 17.8708 17.9478 17.9478 18.0986 18.0986 18.1914 18.1914 18.2375 18.2375 18.4162 18.4162 18.5248 18.5248 18.7634 18.7634 18.9461 18.9461 19.0827 19.0827 19.1723 19.1723 19.2135 19.2135 19.3265 19.3265 19.5767 19.5767 20.1963 20.1963 20.6955 20.6955 20.7833 20.7833 20.8597 20.8597 21.0494 21.0494 21.2194 21.2194 21.2597 21.2597 21.3109 21.3109 21.3471 21.3471 21.6091 21.6091 21.9803 21.9803 22.0445 22.0445 22.4725 22.4725 22.6791 22.6791 23.1295 23.1295 23.4259 23.4259 23.4867 23.4867 23.6428 23.6428 24.0547 24.0547 24.1522 24.1522 24.2843 24.2843 24.4099 24.4099 24.5610 24.5610 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 0.7368 0.7368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286-0.0000 0.0986 ( 17745 PWs) bands (ev): -51.1728 -51.1728 -51.1727 -51.1727 -50.9863 -50.9863 -50.9796 -50.9796 -50.9562 -50.9562 -50.9493 -50.9493 -47.3246 -47.3246 -47.3244 -47.3244 -47.1123 -47.1123 -47.1122 -47.1122 -47.0962 -47.0962 -47.0961 -47.0961 -23.8264 -23.8264 -23.8259 -23.8259 -23.6444 -23.6444 -23.6277 -23.6277 -23.5692 -23.5692 -23.5549 -23.5549 -20.7960 -20.7960 -20.7762 -20.7762 -20.7234 -20.7234 -20.7097 -20.7097 -20.6014 -20.6014 -20.5484 -20.5484 -20.5240 -20.5240 -20.5074 -20.5074 -20.4350 -20.4350 -20.4252 -20.4252 -20.3274 -20.3274 -20.2645 -20.2645 -20.1351 -20.1351 -20.1175 -20.1175 -19.9994 -19.9994 -19.9818 -19.9818 -19.9531 -19.9531 -19.9370 -19.9370 -11.6862 -11.6862 -11.6804 -11.6804 -11.5966 -11.5966 -11.5895 -11.5895 -11.5148 -11.5148 -11.4958 -11.4958 -11.4511 -11.4511 -11.4449 -11.4449 -11.3910 -11.3910 -11.3814 -11.3814 -11.2302 -11.2302 -11.2180 -11.2180 11.3531 11.3531 11.3869 11.3869 12.1427 12.1427 12.1736 12.1736 13.2973 13.2973 13.3840 13.3840 14.1467 14.1467 14.2842 14.2842 14.7759 14.7759 14.8963 14.8963 15.0386 15.0386 15.0589 15.0589 15.4079 15.4079 15.8041 15.8041 15.8748 15.8748 15.9085 15.9085 15.9846 15.9846 16.1481 16.1481 16.2952 16.2952 16.3507 16.3507 16.6554 16.6554 16.7489 16.7489 16.8580 16.8580 16.9043 16.9043 17.2987 17.2987 17.4131 17.4131 17.5427 17.5427 17.5846 17.5846 17.6247 17.6247 17.7576 17.7576 17.8056 17.8056 17.9085 17.9085 18.0275 18.0275 18.0773 18.0773 18.4190 18.4190 18.6237 18.6237 18.7946 18.7946 18.8605 18.8605 18.9066 18.9066 18.9684 18.9684 19.0593 19.0593 19.1898 19.1898 19.3250 19.3250 19.5631 19.5631 20.2511 20.2511 20.4959 20.4959 20.6774 20.6774 20.7128 20.7128 21.1129 21.1129 21.2160 21.2160 21.2587 21.2587 21.2932 21.2932 21.4564 21.4564 21.6145 21.6145 22.1588 22.1588 22.2619 22.2619 22.5997 22.5997 22.7724 22.7724 22.9056 22.9056 23.1026 23.1026 23.6016 23.6016 23.6773 23.6773 24.0054 24.0054 24.1214 24.1214 24.2682 24.2682 24.4168 24.4168 24.4588 24.4588 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 0.0256 0.0256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286 0.1687-0.0000 ( 17728 PWs) bands (ev): -51.1728 -51.1728 -51.1726 -51.1726 -50.9889 -50.9889 -50.9738 -50.9738 -50.9620 -50.9620 -50.9467 -50.9467 -47.3246 -47.3246 -47.3244 -47.3244 -47.1116 -47.1116 -47.1114 -47.1114 -47.0969 -47.0969 -47.0969 -47.0969 -23.8256 -23.8256 -23.8251 -23.8251 -23.6510 -23.6510 -23.6148 -23.6148 -23.5820 -23.5820 -23.5502 -23.5502 -20.7817 -20.7817 -20.7685 -20.7685 -20.7280 -20.7280 -20.7084 -20.7084 -20.6070 -20.6070 -20.5559 -20.5559 -20.5306 -20.5306 -20.4910 -20.4910 -20.4331 -20.4331 -20.4222 -20.4222 -20.3813 -20.3813 -20.2402 -20.2402 -20.1279 -20.1279 -20.1207 -20.1207 -20.0166 -20.0166 -19.9654 -19.9654 -19.9568 -19.9568 -19.9268 -19.9268 -11.6871 -11.6871 -11.6793 -11.6793 -11.6033 -11.6033 -11.5851 -11.5851 -11.5111 -11.5111 -11.4760 -11.4760 -11.4592 -11.4592 -11.4447 -11.4447 -11.3875 -11.3875 -11.3670 -11.3670 -11.2549 -11.2549 -11.2263 -11.2263 11.2607 11.2607 11.4127 11.4127 12.0720 12.0720 12.0821 12.0821 13.3304 13.3304 13.5717 13.5717 14.0504 14.0504 14.2971 14.2971 14.4935 14.4935 14.6598 14.6598 15.1651 15.1651 15.4038 15.4038 15.4971 15.4971 15.7434 15.7434 15.8792 15.8792 16.1414 16.1414 16.3083 16.3083 16.3474 16.3474 16.5832 16.5832 16.6112 16.6112 16.6820 16.6820 16.7692 16.7692 16.8643 16.8643 16.9466 16.9466 17.0285 17.0285 17.3262 17.3262 17.4783 17.4783 17.6107 17.6107 17.8150 17.8150 17.8458 17.8458 17.8775 17.8775 17.9732 17.9732 18.0034 18.0034 18.1483 18.1483 18.2498 18.2498 18.4183 18.4183 18.4714 18.4714 18.6696 18.6696 18.7801 18.7801 18.9022 18.9022 19.0555 19.0555 19.1257 19.1257 19.2011 19.2011 19.2728 19.2728 19.4091 19.4091 19.8564 19.8564 20.6619 20.6619 20.9821 20.9821 21.0571 21.0571 21.0931 21.0931 21.3322 21.3322 21.3635 21.3635 21.5720 21.5720 22.0396 22.0396 22.1847 22.1847 22.4119 22.4119 22.6071 22.6071 22.8750 22.8750 23.4298 23.4298 23.6268 23.6268 23.7414 23.7414 23.9189 23.9189 24.0788 24.0788 24.2956 24.2956 24.3452 24.3452 24.5235 24.5235 24.7999 24.7999 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 0.9975 0.9975 0.6133 0.6133 0.1013 0.1013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4286 0.1687 0.0986 ( 17729 PWs) bands (ev): -51.1728 -51.1728 -51.1727 -51.1727 -50.9863 -50.9863 -50.9796 -50.9796 -50.9562 -50.9562 -50.9493 -50.9493 -47.3246 -47.3246 -47.3244 -47.3244 -47.1116 -47.1116 -47.1114 -47.1114 -47.0969 -47.0969 -47.0969 -47.0969 -23.8256 -23.8256 -23.8251 -23.8251 -23.6444 -23.6444 -23.6278 -23.6278 -23.5701 -23.5701 -23.5557 -23.5557 -20.7810 -20.7810 -20.7728 -20.7728 -20.7218 -20.7218 -20.7123 -20.7123 -20.5906 -20.5906 -20.5607 -20.5607 -20.5343 -20.5343 -20.5083 -20.5083 -20.4385 -20.4385 -20.4284 -20.4284 -20.3352 -20.3352 -20.2717 -20.2717 -20.1245 -20.1245 -20.1193 -20.1193 -20.0035 -20.0035 -19.9790 -19.9790 -19.9469 -19.9469 -19.9332 -19.9332 -11.6851 -11.6851 -11.6809 -11.6809 -11.5975 -11.5975 -11.5881 -11.5881 -11.5086 -11.5086 -11.4940 -11.4940 -11.4498 -11.4498 -11.4440 -11.4440 -11.3820 -11.3820 -11.3716 -11.3716 -11.2470 -11.2470 -11.2327 -11.2327 11.2982 11.2982 11.3748 11.3748 12.0769 12.0769 12.0838 12.0838 13.3552 13.3552 13.4732 13.4732 14.1306 14.1306 14.2581 14.2581 14.4888 14.4888 14.5917 14.5917 15.2288 15.2288 15.3478 15.3478 15.6962 15.6962 15.9282 15.9282 16.0203 16.0203 16.1301 16.1301 16.2398 16.2398 16.3740 16.3740 16.4657 16.4657 16.5425 16.5425 16.6231 16.6231 16.6921 16.6921 16.7622 16.7622 16.8963 16.8963 17.0676 17.0676 17.2015 17.2015 17.4817 17.4817 17.5247 17.5247 17.6061 17.6061 17.7950 17.7950 17.8848 17.8848 17.9753 17.9753 18.0320 18.0320 18.1252 18.1252 18.4396 18.4396 18.5775 18.5775 18.6346 18.6346 18.7668 18.7668 18.8322 18.8322 18.9326 18.9326 19.0336 19.0336 19.1197 19.1197 19.2249 19.2249 19.3512 19.3512 19.4607 19.4607 19.6644 19.6644 20.6682 20.6682 20.7832 20.7832 21.0730 21.0730 21.1917 21.1917 21.3163 21.3163 21.4107 21.4107 21.5379 21.5379 21.7229 21.7229 22.3396 22.3396 22.6505 22.6505 22.7363 22.7363 22.9816 22.9816 23.1317 23.1317 23.3598 23.3598 23.7867 23.7867 23.9543 23.9543 24.1252 24.1252 24.3375 24.3375 24.4689 24.4689 24.5163 24.5163 24.7649 24.7649 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 0.3298 0.3298 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 the Fermi energy is 21.0634 ev ! total energy = -2012.31783562 Ry Harris-Foulkes estimate = -2012.31783562 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -366.89120842 Ry hartree contribution = 302.63596638 Ry xc contribution = -384.29898042 Ry ewald contribution = -1563.76287265 Ry smearing contrib. (-TS) = -0.00074051 Ry convergence has been achieved in 14 iterations Writing output data file TaBRu.save init_run : 7.53s CPU 7.73s WALL ( 1 calls) electrons : 316.52s CPU 319.09s WALL ( 1 calls) Called by init_run: wfcinit : 7.17s CPU 7.31s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 282.54s CPU 284.70s WALL ( 14 calls) sum_band : 31.94s CPU 32.28s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.08s CPU 0.07s WALL ( 15 calls) newd : 1.93s CPU 1.96s WALL ( 15 calls) mix_rho : 0.08s CPU 0.08s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.47s WALL ( 464 calls) cegterg : 274.51s CPU 276.51s WALL ( 224 calls) Called by sum_band: sum_band:bec : 2.17s CPU 2.19s WALL ( 224 calls) addusdens : 0.45s CPU 0.44s WALL ( 14 calls) Called by *egterg: h_psi : 152.47s CPU 154.31s WALL ( 951 calls) s_psi : 17.38s CPU 17.29s WALL ( 951 calls) g_psi : 0.24s CPU 0.26s WALL ( 711 calls) cdiaghg : 69.94s CPU 70.29s WALL ( 935 calls) cegterg:over : 15.84s CPU 15.78s WALL ( 711 calls) cegterg:upda : 11.74s CPU 11.68s WALL ( 711 calls) cegterg:last : 4.78s CPU 4.77s WALL ( 224 calls) cdiaghg:chol : 3.87s CPU 3.91s WALL ( 935 calls) cdiaghg:inve : 3.16s CPU 3.22s WALL ( 935 calls) cdiaghg:para : 6.06s CPU 6.14s WALL ( 1870 calls) Called by h_psi: h_psi:vloc : 112.93s CPU 114.64s WALL ( 951 calls) h_psi:vnl : 39.10s CPU 39.15s WALL ( 951 calls) add_vuspsi : 20.45s CPU 20.48s WALL ( 951 calls) General routines calbec : 25.70s CPU 25.73s WALL ( 1175 calls) fft : 0.17s CPU 0.18s WALL ( 449 calls) ffts : 0.05s CPU 0.05s WALL ( 116 calls) fftw : 129.41s CPU 131.25s WALL ( 642736 calls) interpolate : 0.10s CPU 0.10s WALL ( 116 calls) Parallel routines fft_scatter : 77.22s CPU 78.84s WALL ( 643301 calls) PWSCF : 5m36.44s CPU 5m44.14s WALL This run was terminated on: 4:30:14 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=