Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 4:13 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 78 47 14 2851 1329 222 Max 79 48 15 2858 1361 226 Sum 2835 1717 525 102769 48351 8051 bravais-lattice index = 14 lattice parameter (alat) = 10.4827 a.u. unit-cell volume = 876.3588 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 10.482663 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.276236 celldm(5)= -0.276236 celldm(6)= -0.447528 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.447528 0.894270 0.000000 ) a(3) = ( -0.276236 -0.447135 0.850743 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.500439 0.587721 ) b(2) = ( 0.000000 1.118230 0.587721 ) b(3) = ( 0.000000 0.000000 1.175443 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) Rh 17.00 102.90550 Rh( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2762362 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4471350 ) ( 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.2762362 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4471350 ) ( 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2350886), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4701772), wk = 0.0160000 k( 4) = ( 0.0000000 0.2236461 0.1175443), wk = 0.0320000 k( 5) = ( 0.0000000 0.2236461 0.3526329), wk = 0.0320000 k( 6) = ( 0.0000000 0.2236461 0.5877215), wk = 0.0160000 k( 7) = ( 0.0000000 0.4472922 0.2350886), wk = 0.0320000 k( 8) = ( 0.0000000 0.4472922 0.4701772), wk = 0.0320000 k( 9) = ( 0.0000000 0.4472922 0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.1000878 0.1175443), wk = 0.0320000 k( 11) = ( 0.2000000 0.1000878 0.3526329), wk = 0.0320000 k( 12) = ( 0.2000000 0.1000878 0.5877215), wk = 0.0160000 k( 13) = ( 0.2000000 0.3237339 0.2350886), wk = 0.0320000 k( 14) = ( 0.2000000 0.3237339 0.4701772), wk = 0.0320000 k( 15) = ( 0.2000000 0.3237339 0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.5473800 0.3526329), wk = 0.0320000 k( 17) = ( 0.2000000 0.5473800 0.5877215), wk = 0.0160000 k( 18) = ( 0.2000000 0.5473800 -0.1175443), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3472044 -0.1175443), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3472044 0.3526329), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3472044 -0.5877215), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1235583 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1235583 0.2350886), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1235583 0.4701772), wk = 0.0320000 k( 25) = ( 0.4000000 0.2001756 0.2350886), wk = 0.0320000 k( 26) = ( 0.4000000 0.2001756 0.4701772), wk = 0.0320000 k( 27) = ( 0.4000000 0.2001756 0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.4238217 0.3526329), wk = 0.0320000 k( 29) = ( 0.4000000 0.4238217 0.5877215), wk = 0.0160000 k( 30) = ( 0.4000000 0.4238217 -0.1175443), wk = 0.0320000 k( 31) = ( 0.4000000 0.6474678 0.4701772), wk = 0.0320000 k( 32) = ( 0.4000000 0.6474678 0.9403544), wk = 0.0320000 k( 33) = ( 0.4000000 0.6474678 0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2471166 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2471166 0.2350886), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2471166 0.4701772), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0234705 0.1175443), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0234705 0.3526329), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0234705 0.5877215), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 102769 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 48351 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 348, 108) NL pseudopotentials 0.54 Mb ( 174, 204) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2858) G-vector shells 0.01 Mb ( 1295) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.29 Mb ( 348, 432) Each subspace H/S matrix 0.18 Mb ( 108, 108) Each matrix 0.67 Mb ( 204, 2, 108) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 89.99489, renormalised to 90.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 54.6 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 19.5 secs total energy = -990.93153034 Ry Harris-Foulkes estimate = -993.57274582 Ry estimated scf accuracy < 3.06789312 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-03, avg # of iterations = 4.1 total cpu time spent up to now is 36.3 secs total energy = -987.83092928 Ry Harris-Foulkes estimate = -999.44961273 Ry estimated scf accuracy < 46.36034051 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-03, avg # of iterations = 3.8 total cpu time spent up to now is 53.3 secs total energy = -993.03110735 Ry Harris-Foulkes estimate = -993.05028206 Ry estimated scf accuracy < 0.16652118 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 2.0 total cpu time spent up to now is 64.2 secs total energy = -993.00631477 Ry Harris-Foulkes estimate = -993.03736759 Ry estimated scf accuracy < 0.09790599 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 2.0 total cpu time spent up to now is 75.2 secs total energy = -993.01932948 Ry Harris-Foulkes estimate = -993.01998391 Ry estimated scf accuracy < 0.00297661 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-06, avg # of iterations = 4.8 total cpu time spent up to now is 92.7 secs total energy = -993.01952660 Ry Harris-Foulkes estimate = -993.01989275 Ry estimated scf accuracy < 0.00122609 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 2.0 total cpu time spent up to now is 103.7 secs total energy = -993.01973363 Ry Harris-Foulkes estimate = -993.01974662 Ry estimated scf accuracy < 0.00011119 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 1.1 total cpu time spent up to now is 113.9 secs total energy = -993.01972782 Ry Harris-Foulkes estimate = -993.01973968 Ry estimated scf accuracy < 0.00003735 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-08, avg # of iterations = 2.1 total cpu time spent up to now is 125.0 secs total energy = -993.01973340 Ry Harris-Foulkes estimate = -993.01973366 Ry estimated scf accuracy < 0.00000148 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-09, avg # of iterations = 2.1 total cpu time spent up to now is 136.6 secs total energy = -993.01973348 Ry Harris-Foulkes estimate = -993.01973356 Ry estimated scf accuracy < 0.00000030 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-10, avg # of iterations = 2.0 total cpu time spent up to now is 147.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6041 PWs) bands (ev): -62.4202 -62.4202 -62.4067 -62.4067 -33.0637 -33.0637 -33.0249 -33.0249 -29.2194 -29.2194 -29.1593 -29.1593 -29.1401 -29.1401 -29.0981 -29.0981 -2.7419 -2.7419 -2.7333 -2.7333 -2.6707 -2.6707 -2.6655 -2.6655 -2.6593 -2.6593 -2.6505 -2.6505 -2.6453 -2.6453 -2.6439 -2.6439 -0.2599 -0.2599 -0.2202 -0.2202 -0.1817 -0.1817 -0.1813 -0.1813 -0.1674 -0.1674 -0.1609 -0.1609 -0.1539 -0.1539 -0.1500 -0.1500 -0.0954 -0.0954 -0.0149 -0.0149 0.0288 0.0288 0.0299 0.0299 3.4900 3.4900 7.6267 7.6267 8.4483 8.4483 8.4571 8.4571 11.9663 11.9663 12.0054 12.0054 12.0236 12.0236 12.5212 12.5212 12.7688 12.7688 12.8080 12.8080 13.1285 13.1285 13.8122 13.8122 13.8435 13.8435 14.2238 14.2238 14.4826 14.4826 14.5561 14.5561 14.6814 14.6814 14.8179 14.8179 15.6066 15.6066 15.6623 15.6623 16.1410 16.1410 16.8977 16.8977 19.5679 19.5679 19.7245 19.7245 21.2333 21.2333 21.5846 21.5846 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 0.0035 0.0035 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 k = 0.0000 0.0000 0.2351 ( 6031 PWs) bands (ev): -62.4202 -62.4202 -62.4067 -62.4067 -33.0637 -33.0637 -33.0250 -33.0250 -29.2195 -29.2195 -29.1594 -29.1594 -29.1401 -29.1401 -29.0981 -29.0981 -2.7400 -2.7400 -2.7293 -2.7293 -2.6787 -2.6787 -2.6651 -2.6651 -2.6605 -2.6605 -2.6513 -2.6513 -2.6463 -2.6463 -2.6384 -2.6384 -0.2621 -0.2621 -0.2340 -0.2340 -0.1959 -0.1959 -0.1878 -0.1878 -0.1600 -0.1600 -0.1439 -0.1439 -0.1291 -0.1291 -0.1261 -0.1261 -0.0999 -0.0999 -0.0509 -0.0509 0.0210 0.0210 0.0521 0.0521 3.7805 3.7805 7.2832 7.2832 8.0157 8.0157 8.5453 8.5453 11.4305 11.4305 12.0099 12.0099 12.3762 12.3762 12.4283 12.4283 12.5067 12.5067 12.8771 12.8771 13.0781 13.0781 13.4832 13.4832 13.6231 13.6231 14.0507 14.0507 14.4443 14.4443 14.5957 14.5957 14.9426 14.9426 15.4141 15.4141 15.7345 15.7345 16.5790 16.5790 17.2762 17.2762 17.6928 17.6928 18.9670 18.9670 19.4308 19.4308 19.9110 19.9110 21.2765 21.2765 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 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 0.4702 ( 6055 PWs) bands (ev): -62.4202 -62.4202 -62.4068 -62.4068 -33.0638 -33.0638 -33.0251 -33.0251 -29.2196 -29.2196 -29.1597 -29.1597 -29.1401 -29.1401 -29.0983 -29.0983 -2.7396 -2.7396 -2.7152 -2.7152 -2.6975 -2.6975 -2.6616 -2.6616 -2.6595 -2.6595 -2.6491 -2.6491 -2.6469 -2.6469 -2.6404 -2.6404 -0.2530 -0.2530 -0.2456 -0.2456 -0.2105 -0.2105 -0.1955 -0.1955 -0.1722 -0.1722 -0.1452 -0.1452 -0.1215 -0.1215 -0.0988 -0.0988 -0.0935 -0.0935 -0.0171 -0.0171 0.0084 0.0084 0.0420 0.0420 4.6141 4.6141 6.0783 6.0783 7.5970 7.5970 8.7142 8.7142 11.5848 11.5848 11.7679 11.7679 11.9735 11.9735 12.1154 12.1154 12.5811 12.5811 12.7175 12.7175 13.3502 13.3502 13.4931 13.4931 14.0495 14.0495 14.0910 14.0910 14.3231 14.3231 14.4081 14.4081 14.5974 14.5974 15.8664 15.8664 16.5841 16.5841 16.7310 16.7310 17.8702 17.8702 19.0395 19.0395 19.6991 19.6991 19.9128 19.9128 21.0190 21.0190 21.2482 21.2482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2236 0.1175 ( 6052 PWs) bands (ev): -62.4189 -62.4189 -62.4080 -62.4080 -33.0599 -33.0599 -33.0285 -33.0285 -29.2082 -29.2082 -29.1575 -29.1575 -29.1420 -29.1420 -29.1100 -29.1100 -2.7362 -2.7362 -2.7315 -2.7315 -2.6784 -2.6784 -2.6750 -2.6750 -2.6653 -2.6653 -2.6501 -2.6501 -2.6407 -2.6407 -2.6349 -2.6349 -0.2722 -0.2722 -0.2381 -0.2381 -0.1898 -0.1898 -0.1804 -0.1804 -0.1747 -0.1747 -0.1609 -0.1609 -0.1305 -0.1305 -0.1115 -0.1115 -0.0712 -0.0712 -0.0506 -0.0506 0.0127 0.0127 0.0547 0.0547 3.8265 3.8265 7.4831 7.4831 7.9810 7.9810 8.2282 8.2282 11.4277 11.4277 11.6023 11.6023 12.3310 12.3310 12.4740 12.4740 12.5553 12.5553 12.9027 12.9027 13.2420 13.2420 13.6260 13.6260 13.7243 13.7243 14.2448 14.2448 14.3314 14.3314 14.5796 14.5796 14.8039 14.8039 15.5112 15.5112 15.9418 15.9418 16.4783 16.4783 16.9156 16.9156 17.8935 17.8935 18.9671 18.9671 20.0739 20.0739 20.6849 20.6849 21.2608 21.2608 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 0.7952 0.7952 0.0000 0.0000 0.0000 0.0000 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 0.2236 0.3526 ( 6040 PWs) bands (ev): -62.4189 -62.4189 -62.4080 -62.4080 -33.0599 -33.0599 -33.0286 -33.0286 -29.2083 -29.2083 -29.1578 -29.1578 -29.1420 -29.1420 -29.1101 -29.1101 -2.7363 -2.7363 -2.7221 -2.7221 -2.6906 -2.6906 -2.6726 -2.6726 -2.6609 -2.6609 -2.6532 -2.6532 -2.6420 -2.6420 -2.6339 -2.6339 -0.2708 -0.2708 -0.2399 -0.2399 -0.2097 -0.2097 -0.1858 -0.1858 -0.1736 -0.1736 -0.1450 -0.1450 -0.1307 -0.1307 -0.0980 -0.0980 -0.0670 -0.0670 -0.0369 -0.0369 0.0014 0.0014 0.0567 0.0567 4.3945 4.3945 6.9122 6.9122 7.2860 7.2860 8.2594 8.2594 11.1861 11.1861 11.8700 11.8700 12.1257 12.1257 12.3394 12.3394 12.6338 12.6338 12.9534 12.9534 13.1883 13.1883 13.3604 13.3604 13.8466 13.8466 14.0850 14.0850 14.3924 14.3924 14.6955 14.6955 15.1734 15.1734 15.7411 15.7411 16.4257 16.4257 16.8950 16.8950 17.7187 17.7187 18.8266 18.8266 19.1785 19.1785 19.4253 19.4253 20.5676 20.5676 21.6173 21.6173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2236 0.5877 ( 6029 PWs) bands (ev): -62.4189 -62.4189 -62.4080 -62.4080 -33.0600 -33.0600 -33.0287 -33.0287 -29.2083 -29.2083 -29.1579 -29.1579 -29.1420 -29.1420 -29.1102 -29.1102 -2.7363 -2.7363 -2.7130 -2.7130 -2.7001 -2.7001 -2.6720 -2.6720 -2.6603 -2.6603 -2.6491 -2.6491 -2.6451 -2.6451 -2.6352 -2.6352 -0.2612 -0.2612 -0.2447 -0.2447 -0.2286 -0.2286 -0.2000 -0.2000 -0.1663 -0.1663 -0.1390 -0.1390 -0.1273 -0.1273 -0.0939 -0.0939 -0.0632 -0.0632 -0.0159 -0.0159 0.0154 0.0154 0.0337 0.0337 5.2312 5.2312 5.8615 5.8615 7.0382 7.0382 8.2786 8.2786 11.4542 11.4542 11.7873 11.7873 11.9668 11.9668 12.2966 12.2966 12.7954 12.7954 12.8765 12.8765 13.2310 13.2310 13.4628 13.4628 13.6733 13.6733 14.0829 14.0829 14.2418 14.2418 14.9250 14.9250 15.1163 15.1163 16.2110 16.2110 16.4473 16.4473 16.9723 16.9723 17.5302 17.5302 19.2183 19.2183 19.6124 19.6124 20.1783 20.1783 20.8181 20.8181 21.1210 21.1210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4473 0.2351 ( 6033 PWs) bands (ev): -62.4155 -62.4155 -62.4114 -62.4114 -33.0501 -33.0501 -33.0381 -33.0381 -29.1785 -29.1785 -29.1529 -29.1529 -29.1470 -29.1470 -29.1410 -29.1410 -2.7302 -2.7302 -2.7231 -2.7231 -2.6894 -2.6894 -2.6825 -2.6825 -2.6692 -2.6692 -2.6575 -2.6575 -2.6333 -2.6333 -2.6292 -2.6292 -0.2733 -0.2733 -0.2495 -0.2495 -0.2159 -0.2159 -0.2016 -0.2016 -0.1689 -0.1689 -0.1583 -0.1583 -0.1100 -0.1100 -0.0903 -0.0903 -0.0453 -0.0453 -0.0222 -0.0222 -0.0012 -0.0012 0.0489 0.0489 4.8115 4.8115 6.2838 6.2838 7.6930 7.6930 7.8629 7.8629 11.0606 11.0606 11.2194 11.2194 12.1747 12.1747 12.6783 12.6783 12.7814 12.7814 12.9021 12.9021 13.0045 13.0045 13.3208 13.3208 14.0441 14.0441 14.0915 14.0915 14.4579 14.4579 14.5511 14.5511 15.5322 15.5322 16.2392 16.2392 16.4393 16.4393 17.2396 17.2396 18.0132 18.0132 18.4449 18.4449 19.5684 19.5684 19.9270 19.9270 20.4555 20.4555 21.0483 21.0483 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 0.4543 0.4543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4473 0.4702 ( 6033 PWs) bands (ev): -62.4155 -62.4155 -62.4114 -62.4114 -33.0501 -33.0501 -33.0382 -33.0382 -29.1785 -29.1785 -29.1531 -29.1531 -29.1469 -29.1469 -29.1410 -29.1410 -2.7289 -2.7289 -2.7219 -2.7219 -2.6913 -2.6913 -2.6838 -2.6838 -2.6695 -2.6695 -2.6536 -2.6536 -2.6351 -2.6351 -2.6305 -2.6305 -0.2670 -0.2670 -0.2583 -0.2583 -0.2252 -0.2252 -0.2055 -0.2055 -0.1685 -0.1685 -0.1480 -0.1480 -0.1181 -0.1181 -0.0781 -0.0781 -0.0403 -0.0403 -0.0195 -0.0195 0.0115 0.0115 0.0343 0.0343 5.5739 5.5739 5.8147 5.8147 6.9252 6.9252 7.8787 7.8787 11.0113 11.0113 11.7444 11.7444 12.2491 12.2491 12.6629 12.6629 12.7429 12.7429 12.9589 12.9589 13.0459 13.0459 13.2372 13.2372 13.8189 13.8189 13.9591 13.9591 14.4549 14.4549 14.8571 14.8571 15.2502 15.2502 16.1072 16.1072 16.7552 16.7552 17.3597 17.3597 18.4421 18.4421 19.0078 19.0078 19.2409 19.2409 20.1922 20.1922 20.6885 20.6885 20.8280 20.8280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4473 0.0000 ( 6045 PWs) bands (ev): -62.4156 -62.4156 -62.4114 -62.4114 -33.0501 -33.0501 -33.0381 -33.0381 -29.1784 -29.1784 -29.1528 -29.1528 -29.1470 -29.1470 -29.1409 -29.1409 -2.7336 -2.7336 -2.7216 -2.7216 -2.6884 -2.6884 -2.6820 -2.6820 -2.6755 -2.6755 -2.6477 -2.6477 -2.6365 -2.6365 -2.6296 -2.6296 -0.2783 -0.2783 -0.2543 -0.2543 -0.2134 -0.2134 -0.1914 -0.1914 -0.1735 -0.1735 -0.1573 -0.1573 -0.1147 -0.1147 -0.0708 -0.0708 -0.0458 -0.0458 -0.0306 -0.0306 -0.0139 -0.0139 0.0531 0.0531 4.5359 4.5359 6.8731 6.8731 7.4800 7.4800 7.7808 7.7808 11.0430 11.0430 11.8942 11.8942 11.9976 11.9976 12.3505 12.3505 12.8496 12.8496 12.9121 12.9121 13.2331 13.2331 13.5472 13.5472 13.7921 13.7921 13.9911 13.9911 14.2413 14.2413 14.7693 14.7693 15.2092 15.2092 15.5325 15.5325 16.7108 16.7108 17.3941 17.3941 18.0383 18.0383 18.3113 18.3113 19.3426 19.3426 19.9294 19.9294 20.1633 20.1633 21.5100 21.5100 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 0.4488 0.4488 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1001 0.1175 ( 6052 PWs) bands (ev): -62.4189 -62.4189 -62.4080 -62.4080 -33.0599 -33.0599 -33.0285 -33.0285 -29.2082 -29.2082 -29.1575 -29.1575 -29.1420 -29.1420 -29.1100 -29.1100 -2.7362 -2.7362 -2.7315 -2.7315 -2.6784 -2.6784 -2.6750 -2.6750 -2.6653 -2.6653 -2.6501 -2.6501 -2.6407 -2.6407 -2.6349 -2.6349 -0.2722 -0.2722 -0.2381 -0.2381 -0.1898 -0.1898 -0.1804 -0.1804 -0.1747 -0.1747 -0.1609 -0.1609 -0.1305 -0.1305 -0.1115 -0.1115 -0.0712 -0.0712 -0.0506 -0.0506 0.0127 0.0127 0.0547 0.0547 3.8265 3.8265 7.4831 7.4831 7.9810 7.9810 8.2282 8.2282 11.4277 11.4277 11.6023 11.6023 12.3310 12.3310 12.4740 12.4740 12.5553 12.5553 12.9027 12.9027 13.2420 13.2420 13.6260 13.6260 13.7243 13.7243 14.2448 14.2448 14.3314 14.3314 14.5796 14.5796 14.8039 14.8039 15.5112 15.5112 15.9418 15.9418 16.4783 16.4783 16.9156 16.9156 17.8935 17.8935 18.9671 18.9671 20.0739 20.0739 20.6849 20.6849 21.2608 21.2608 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 0.7952 0.7952 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1001 0.3526 ( 6040 PWs) bands (ev): -62.4189 -62.4189 -62.4080 -62.4080 -33.0599 -33.0599 -33.0286 -33.0286 -29.2083 -29.2083 -29.1578 -29.1578 -29.1420 -29.1420 -29.1101 -29.1101 -2.7363 -2.7363 -2.7221 -2.7221 -2.6906 -2.6906 -2.6726 -2.6726 -2.6609 -2.6609 -2.6532 -2.6532 -2.6420 -2.6420 -2.6339 -2.6339 -0.2708 -0.2708 -0.2399 -0.2399 -0.2097 -0.2097 -0.1858 -0.1858 -0.1736 -0.1736 -0.1450 -0.1450 -0.1307 -0.1307 -0.0980 -0.0980 -0.0670 -0.0670 -0.0369 -0.0369 0.0014 0.0014 0.0567 0.0567 4.3945 4.3945 6.9122 6.9122 7.2860 7.2860 8.2594 8.2594 11.1861 11.1861 11.8700 11.8700 12.1257 12.1257 12.3394 12.3394 12.6338 12.6338 12.9534 12.9534 13.1883 13.1883 13.3604 13.3604 13.8466 13.8466 14.0850 14.0850 14.3924 14.3924 14.6955 14.6955 15.1734 15.1734 15.7411 15.7411 16.4257 16.4257 16.8950 16.8950 17.7187 17.7187 18.8266 18.8266 19.1785 19.1785 19.4253 19.4253 20.5676 20.5676 21.6173 21.6173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1001 0.5877 ( 6029 PWs) bands (ev): -62.4189 -62.4189 -62.4080 -62.4080 -33.0600 -33.0600 -33.0287 -33.0287 -29.2083 -29.2083 -29.1579 -29.1579 -29.1420 -29.1420 -29.1102 -29.1102 -2.7363 -2.7363 -2.7130 -2.7130 -2.7001 -2.7001 -2.6720 -2.6720 -2.6603 -2.6603 -2.6491 -2.6491 -2.6451 -2.6451 -2.6352 -2.6352 -0.2612 -0.2612 -0.2447 -0.2447 -0.2286 -0.2286 -0.2000 -0.2000 -0.1663 -0.1663 -0.1390 -0.1390 -0.1273 -0.1273 -0.0939 -0.0939 -0.0632 -0.0632 -0.0159 -0.0159 0.0154 0.0154 0.0337 0.0337 5.2312 5.2312 5.8615 5.8615 7.0382 7.0382 8.2786 8.2786 11.4542 11.4542 11.7873 11.7873 11.9668 11.9668 12.2966 12.2966 12.7954 12.7954 12.8765 12.8765 13.2310 13.2310 13.4628 13.4628 13.6733 13.6733 14.0829 14.0829 14.2418 14.2418 14.9250 14.9250 15.1163 15.1163 16.2110 16.2110 16.4473 16.4473 16.9723 16.9723 17.5302 17.5302 19.2183 19.2183 19.6124 19.6124 20.1783 20.1783 20.8181 20.8181 21.1210 21.1210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3237 0.2351 ( 6045 PWs) bands (ev): -62.4156 -62.4156 -62.4114 -62.4114 -33.0501 -33.0501 -33.0381 -33.0381 -29.1784 -29.1784 -29.1528 -29.1528 -29.1470 -29.1470 -29.1409 -29.1409 -2.7336 -2.7336 -2.7216 -2.7216 -2.6883 -2.6883 -2.6820 -2.6820 -2.6755 -2.6755 -2.6477 -2.6477 -2.6365 -2.6365 -2.6296 -2.6296 -0.2783 -0.2783 -0.2543 -0.2543 -0.2134 -0.2134 -0.1914 -0.1914 -0.1735 -0.1735 -0.1573 -0.1573 -0.1147 -0.1147 -0.0708 -0.0708 -0.0458 -0.0458 -0.0306 -0.0306 -0.0139 -0.0139 0.0531 0.0531 4.5359 4.5359 6.8731 6.8731 7.4800 7.4800 7.7808 7.7808 11.0430 11.0430 11.8942 11.8942 11.9976 11.9976 12.3505 12.3505 12.8496 12.8496 12.9121 12.9121 13.2331 13.2331 13.5472 13.5472 13.7921 13.7921 13.9911 13.9911 14.2413 14.2413 14.7693 14.7693 15.2092 15.2092 15.5325 15.5325 16.7108 16.7108 17.3941 17.3941 18.0383 18.0383 18.3113 18.3113 19.3426 19.3426 19.9294 19.9294 20.1633 20.1633 21.5100 21.5100 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 0.4489 0.4489 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3237 0.4702 ( 6056 PWs) bands (ev): -62.4156 -62.4156 -62.4114 -62.4114 -33.0501 -33.0501 -33.0381 -33.0381 -29.1785 -29.1785 -29.1530 -29.1530 -29.1469 -29.1469 -29.1410 -29.1410 -2.7312 -2.7312 -2.7211 -2.7211 -2.6901 -2.6901 -2.6802 -2.6802 -2.6603 -2.6603 -2.6545 -2.6545 -2.6419 -2.6419 -2.6371 -2.6371 -0.2664 -0.2664 -0.2538 -0.2538 -0.2265 -0.2265 -0.2076 -0.2076 -0.1662 -0.1662 -0.1580 -0.1580 -0.1207 -0.1207 -0.0720 -0.0720 -0.0399 -0.0399 -0.0097 -0.0097 -0.0001 -0.0001 0.0386 0.0386 5.3120 5.3120 6.4179 6.4179 6.7542 6.7542 7.2633 7.2633 11.9711 11.9711 12.0317 12.0317 12.2900 12.2900 12.5872 12.5872 12.8428 12.8428 12.9566 12.9566 13.0868 13.0868 13.3628 13.3628 13.4963 13.4963 13.7588 13.7588 14.4515 14.4515 14.8668 14.8668 15.5738 15.5738 16.2960 16.2960 16.8407 16.8407 17.2646 17.2646 17.5638 17.5638 18.6552 18.6552 18.8889 18.8889 19.5927 19.5927 20.0719 20.0719 20.3389 20.3389 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 0.0377 0.0377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3237 0.0000 ( 6045 PWs) bands (ev): -62.4156 -62.4156 -62.4114 -62.4114 -33.0501 -33.0501 -33.0381 -33.0381 -29.1784 -29.1784 -29.1527 -29.1527 -29.1471 -29.1471 -29.1409 -29.1409 -2.7358 -2.7358 -2.7214 -2.7214 -2.6881 -2.6881 -2.6863 -2.6863 -2.6785 -2.6785 -2.6416 -2.6416 -2.6329 -2.6329 -2.6295 -2.6295 -0.2755 -0.2755 -0.2737 -0.2737 -0.2031 -0.2031 -0.1941 -0.1941 -0.1741 -0.1741 -0.1290 -0.1290 -0.1147 -0.1147 -0.0838 -0.0838 -0.0482 -0.0482 -0.0459 -0.0459 -0.0025 -0.0025 0.0481 0.0481 4.2566 4.2566 7.5911 7.5911 7.6135 7.6135 7.6356 7.6356 10.7187 10.7187 11.9604 11.9604 11.9840 11.9840 12.3239 12.3239 12.7645 12.7645 12.9482 12.9482 13.5695 13.5695 13.6048 13.6048 13.8468 13.8468 13.9682 13.9682 14.1831 14.1831 14.6777 14.6777 14.7388 14.7388 15.1651 15.1651 15.8496 15.8496 17.4068 17.4068 18.4194 18.4194 18.6505 18.6505 18.7348 18.7348 20.7076 20.7076 21.7360 21.7360 21.8645 21.8645 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5474 0.3526 ( 6033 PWs) bands (ev): -62.4155 -62.4155 -62.4114 -62.4114 -33.0501 -33.0501 -33.0382 -33.0382 -29.1785 -29.1785 -29.1531 -29.1531 -29.1469 -29.1469 -29.1410 -29.1410 -2.7289 -2.7289 -2.7219 -2.7219 -2.6913 -2.6913 -2.6838 -2.6838 -2.6695 -2.6695 -2.6536 -2.6536 -2.6351 -2.6351 -2.6305 -2.6305 -0.2670 -0.2670 -0.2583 -0.2583 -0.2253 -0.2253 -0.2055 -0.2055 -0.1685 -0.1685 -0.1480 -0.1480 -0.1181 -0.1181 -0.0781 -0.0781 -0.0403 -0.0403 -0.0195 -0.0195 0.0115 0.0115 0.0343 0.0343 5.5739 5.5739 5.8147 5.8147 6.9252 6.9252 7.8787 7.8787 11.0113 11.0113 11.7444 11.7444 12.2491 12.2491 12.6629 12.6629 12.7428 12.7428 12.9589 12.9589 13.0459 13.0459 13.2372 13.2372 13.8189 13.8189 13.9591 13.9591 14.4549 14.4549 14.8571 14.8571 15.2502 15.2502 16.1072 16.1072 16.7552 16.7552 17.3597 17.3597 18.4421 18.4421 19.0078 19.0078 19.2409 19.2409 20.1922 20.1922 20.6885 20.6885 20.8280 20.8280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5474 0.5877 ( 6056 PWs) bands (ev): -62.4156 -62.4156 -62.4114 -62.4114 -33.0501 -33.0501 -33.0381 -33.0381 -29.1785 -29.1785 -29.1530 -29.1530 -29.1469 -29.1469 -29.1410 -29.1410 -2.7311 -2.7311 -2.7211 -2.7211 -2.6901 -2.6901 -2.6802 -2.6802 -2.6603 -2.6603 -2.6545 -2.6545 -2.6419 -2.6419 -2.6371 -2.6371 -0.2664 -0.2664 -0.2538 -0.2538 -0.2265 -0.2265 -0.2076 -0.2076 -0.1662 -0.1662 -0.1579 -0.1579 -0.1207 -0.1207 -0.0720 -0.0720 -0.0399 -0.0399 -0.0097 -0.0097 -0.0001 -0.0001 0.0386 0.0386 5.3120 5.3120 6.4179 6.4179 6.7541 6.7541 7.2633 7.2633 11.9711 11.9711 12.0317 12.0317 12.2900 12.2900 12.5872 12.5872 12.8428 12.8428 12.9566 12.9566 13.0868 13.0868 13.3628 13.3628 13.4963 13.4963 13.7588 13.7588 14.4515 14.4515 14.8668 14.8668 15.5738 15.5738 16.2960 16.2960 16.8407 16.8407 17.2646 17.2646 17.5638 17.5638 18.6552 18.6552 18.8890 18.8890 19.5927 19.5927 20.0719 20.0719 20.3389 20.3389 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 0.0377 0.0377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5474-0.1175 ( 6027 PWs) bands (ev): -62.4155 -62.4155 -62.4114 -62.4114 -33.0501 -33.0501 -33.0382 -33.0382 -29.1785 -29.1785 -29.1532 -29.1532 -29.1468 -29.1468 -29.1411 -29.1411 -2.7322 -2.7322 -2.7147 -2.7147 -2.6958 -2.6958 -2.6907 -2.6907 -2.6809 -2.6809 -2.6417 -2.6417 -2.6319 -2.6319 -2.6244 -2.6244 -0.2806 -0.2806 -0.2668 -0.2668 -0.2253 -0.2253 -0.2032 -0.2032 -0.1730 -0.1730 -0.1327 -0.1327 -0.0889 -0.0889 -0.0687 -0.0687 -0.0411 -0.0411 -0.0317 -0.0317 -0.0030 -0.0030 0.0309 0.0309 5.3253 5.3253 6.3007 6.3007 7.1343 7.1343 7.7594 7.7594 10.7543 10.7543 11.2885 11.2885 11.8552 11.8552 12.2669 12.2669 12.8175 12.8175 13.0399 13.0399 13.1408 13.1408 13.4765 13.4765 14.0664 14.0664 14.1350 14.1350 14.4285 14.4285 14.6136 14.6136 15.1516 15.1516 15.5996 15.5996 16.2106 16.2106 17.4396 17.4396 19.2599 19.2599 19.5279 19.5279 20.2046 20.2046 20.6955 20.6955 21.1471 21.1471 21.7576 21.7576 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 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3472-0.1175 ( 6040 PWs) bands (ev): -62.4189 -62.4189 -62.4080 -62.4080 -33.0599 -33.0599 -33.0286 -33.0286 -29.2083 -29.2083 -29.1578 -29.1578 -29.1420 -29.1420 -29.1101 -29.1101 -2.7363 -2.7363 -2.7221 -2.7221 -2.6906 -2.6906 -2.6726 -2.6726 -2.6609 -2.6609 -2.6532 -2.6532 -2.6420 -2.6420 -2.6339 -2.6339 -0.2708 -0.2708 -0.2399 -0.2399 -0.2097 -0.2097 -0.1858 -0.1858 -0.1735 -0.1735 -0.1450 -0.1450 -0.1307 -0.1307 -0.0980 -0.0980 -0.0670 -0.0670 -0.0369 -0.0369 0.0014 0.0014 0.0567 0.0567 4.3945 4.3945 6.9122 6.9122 7.2860 7.2860 8.2594 8.2594 11.1861 11.1861 11.8700 11.8700 12.1257 12.1257 12.3394 12.3394 12.6338 12.6338 12.9534 12.9534 13.1883 13.1883 13.3604 13.3604 13.8466 13.8466 14.0850 14.0850 14.3924 14.3924 14.6955 14.6955 15.1734 15.1734 15.7411 15.7411 16.4257 16.4257 16.8950 16.8950 17.7187 17.7187 18.8266 18.8266 19.1785 19.1785 19.4253 19.4253 20.5676 20.5676 21.6173 21.6173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3472 0.3526 ( 6030 PWs) bands (ev): -62.4189 -62.4189 -62.4080 -62.4080 -33.0600 -33.0600 -33.0287 -33.0287 -29.2084 -29.2084 -29.1580 -29.1580 -29.1420 -29.1420 -29.1102 -29.1102 -2.7315 -2.7315 -2.7204 -2.7204 -2.6980 -2.6980 -2.6796 -2.6796 -2.6689 -2.6689 -2.6494 -2.6494 -2.6342 -2.6342 -2.6274 -2.6274 -0.2751 -0.2751 -0.2412 -0.2412 -0.2212 -0.2212 -0.1973 -0.1973 -0.1658 -0.1658 -0.1411 -0.1411 -0.1079 -0.1079 -0.0979 -0.0979 -0.0659 -0.0659 -0.0305 -0.0305 0.0036 0.0036 0.0475 0.0475 4.9477 4.9477 6.7439 6.7439 7.0573 7.0573 8.0139 8.0139 10.6215 10.6215 11.4548 11.4548 11.7844 11.7844 12.2738 12.2738 12.6514 12.6514 12.8564 12.8564 13.0796 13.0796 13.2823 13.2823 14.1565 14.1565 14.2779 14.2779 14.5722 14.5722 14.6778 14.6778 15.1329 15.1329 15.5571 15.5571 16.9917 16.9917 18.1173 18.1173 18.4804 18.4804 18.9844 18.9844 19.5705 19.5705 20.1316 20.1316 20.4977 20.4977 21.6597 21.6597 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 0.1178 0.1178 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3472-0.5877 ( 6038 PWs) bands (ev): -62.4189 -62.4189 -62.4081 -62.4081 -33.0600 -33.0600 -33.0288 -33.0288 -29.2085 -29.2085 -29.1581 -29.1581 -29.1420 -29.1420 -29.1103 -29.1103 -2.7309 -2.7309 -2.7161 -2.7161 -2.7034 -2.7034 -2.6850 -2.6850 -2.6709 -2.6709 -2.6448 -2.6448 -2.6330 -2.6330 -2.6246 -2.6246 -0.2722 -0.2722 -0.2581 -0.2581 -0.2245 -0.2245 -0.2027 -0.2027 -0.1698 -0.1698 -0.1350 -0.1350 -0.0994 -0.0994 -0.0804 -0.0804 -0.0598 -0.0598 -0.0197 -0.0197 0.0051 0.0051 0.0271 0.0271 5.7541 5.7541 6.2957 6.2957 6.5897 6.5897 7.9524 7.9524 10.8772 10.8772 11.0337 11.0337 11.5776 11.5776 11.8853 11.8853 12.5392 12.5392 12.8194 12.8194 13.1370 13.1370 13.6118 13.6118 14.1263 14.1263 14.2799 14.2799 14.5090 14.5090 14.7368 14.7368 15.5289 15.5289 15.7144 15.7144 16.9497 16.9497 17.7646 17.7646 18.9471 18.9471 19.5756 19.5756 20.0164 20.0164 20.8683 20.8683 21.2762 21.2762 21.4218 21.4218 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 0.5150 0.5150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1236 0.0000 ( 6031 PWs) bands (ev): -62.4202 -62.4202 -62.4067 -62.4067 -33.0637 -33.0637 -33.0250 -33.0250 -29.2195 -29.2195 -29.1594 -29.1594 -29.1401 -29.1401 -29.0981 -29.0981 -2.7400 -2.7400 -2.7293 -2.7293 -2.6787 -2.6787 -2.6651 -2.6651 -2.6605 -2.6605 -2.6513 -2.6513 -2.6463 -2.6463 -2.6384 -2.6384 -0.2621 -0.2621 -0.2340 -0.2340 -0.1959 -0.1959 -0.1878 -0.1878 -0.1600 -0.1600 -0.1439 -0.1439 -0.1291 -0.1291 -0.1261 -0.1261 -0.0999 -0.0999 -0.0509 -0.0509 0.0210 0.0210 0.0521 0.0521 3.7805 3.7805 7.2832 7.2832 8.0157 8.0157 8.5453 8.5453 11.4305 11.4305 12.0099 12.0099 12.3762 12.3762 12.4283 12.4283 12.5067 12.5067 12.8772 12.8772 13.0781 13.0781 13.4832 13.4832 13.6231 13.6231 14.0507 14.0507 14.4443 14.4443 14.5957 14.5957 14.9426 14.9426 15.4141 15.4141 15.7345 15.7345 16.5790 16.5790 17.2762 17.2762 17.6927 17.6927 18.9670 18.9670 19.4308 19.4308 19.9110 19.9110 21.2765 21.2765 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1236 0.2351 ( 6029 PWs) bands (ev): -62.4202 -62.4202 -62.4067 -62.4067 -33.0637 -33.0637 -33.0250 -33.0250 -29.2196 -29.2196 -29.1596 -29.1596 -29.1401 -29.1401 -29.0982 -29.0982 -2.7367 -2.7367 -2.7271 -2.7271 -2.6859 -2.6859 -2.6695 -2.6695 -2.6621 -2.6621 -2.6519 -2.6519 -2.6436 -2.6436 -2.6319 -2.6319 -0.2688 -0.2688 -0.2323 -0.2323 -0.2050 -0.2050 -0.1819 -0.1819 -0.1603 -0.1603 -0.1348 -0.1348 -0.1294 -0.1294 -0.1162 -0.1162 -0.0899 -0.0899 -0.0658 -0.0658 0.0168 0.0168 0.0581 0.0581 4.0688 4.0688 7.1776 7.1776 7.8452 7.8452 8.3487 8.3487 10.8078 10.8078 11.6115 11.6115 12.1198 12.1198 12.4882 12.4882 12.7174 12.7174 12.9603 12.9603 13.1094 13.1094 13.3043 13.3043 13.5659 13.5659 14.4117 14.4117 14.5721 14.5721 14.9322 14.9322 15.1959 15.1959 15.3555 15.3555 15.7013 15.7013 16.9536 16.9536 17.8674 17.8674 18.2748 18.2748 18.7082 18.7082 20.1972 20.1972 20.4402 20.4402 21.2610 21.2610 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1236 0.4702 ( 6032 PWs) bands (ev): -62.4202 -62.4202 -62.4067 -62.4067 -33.0638 -33.0638 -33.0251 -33.0251 -29.2197 -29.2197 -29.1599 -29.1599 -29.1402 -29.1402 -29.0984 -29.0984 -2.7351 -2.7351 -2.7162 -2.7162 -2.7016 -2.7016 -2.6748 -2.6748 -2.6624 -2.6624 -2.6482 -2.6482 -2.6395 -2.6395 -2.6298 -2.6298 -0.2667 -0.2667 -0.2362 -0.2362 -0.2186 -0.2186 -0.1992 -0.1992 -0.1573 -0.1573 -0.1409 -0.1409 -0.1209 -0.1209 -0.1051 -0.1051 -0.0804 -0.0804 -0.0271 -0.0271 0.0113 0.0113 0.0427 0.0427 4.8901 4.8901 6.2981 6.2981 7.4509 7.4509 8.3924 8.3924 10.9409 10.9409 11.0423 11.0423 11.6830 11.6830 11.9921 11.9921 12.6602 12.6602 12.8241 12.8241 13.2824 13.2824 13.5830 13.5830 14.0735 14.0735 14.3267 14.3267 14.5162 14.5162 14.6303 14.6303 15.0182 15.0182 15.7369 15.7369 16.7576 16.7576 17.6782 17.6782 18.1274 18.1274 18.9730 18.9730 20.0248 20.0248 20.5848 20.5848 20.8024 20.8024 21.7116 21.7116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2002 0.2351 ( 6033 PWs) bands (ev): -62.4155 -62.4155 -62.4114 -62.4114 -33.0501 -33.0501 -33.0381 -33.0381 -29.1785 -29.1785 -29.1529 -29.1529 -29.1470 -29.1470 -29.1410 -29.1410 -2.7302 -2.7302 -2.7231 -2.7231 -2.6894 -2.6894 -2.6825 -2.6825 -2.6692 -2.6692 -2.6575 -2.6575 -2.6333 -2.6333 -2.6292 -2.6292 -0.2733 -0.2733 -0.2495 -0.2495 -0.2159 -0.2159 -0.2016 -0.2016 -0.1689 -0.1689 -0.1583 -0.1583 -0.1100 -0.1100 -0.0903 -0.0903 -0.0453 -0.0453 -0.0222 -0.0222 -0.0012 -0.0012 0.0489 0.0489 4.8115 4.8115 6.2838 6.2838 7.6930 7.6930 7.8629 7.8629 11.0606 11.0606 11.2194 11.2194 12.1747 12.1747 12.6783 12.6783 12.7814 12.7814 12.9021 12.9021 13.0045 13.0045 13.3208 13.3208 14.0441 14.0441 14.0915 14.0915 14.4579 14.4579 14.5511 14.5511 15.5322 15.5322 16.2392 16.2392 16.4393 16.4393 17.2396 17.2396 18.0132 18.0132 18.4449 18.4449 19.5684 19.5684 19.9270 19.9270 20.4555 20.4555 21.0483 21.0483 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 0.4543 0.4543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2002 0.4702 ( 6033 PWs) bands (ev): -62.4155 -62.4155 -62.4114 -62.4114 -33.0501 -33.0501 -33.0382 -33.0382 -29.1785 -29.1785 -29.1531 -29.1531 -29.1469 -29.1469 -29.1410 -29.1410 -2.7289 -2.7289 -2.7219 -2.7219 -2.6913 -2.6913 -2.6838 -2.6838 -2.6695 -2.6695 -2.6536 -2.6536 -2.6351 -2.6351 -2.6305 -2.6305 -0.2670 -0.2670 -0.2583 -0.2583 -0.2252 -0.2252 -0.2055 -0.2055 -0.1685 -0.1685 -0.1480 -0.1480 -0.1181 -0.1181 -0.0781 -0.0781 -0.0403 -0.0403 -0.0195 -0.0195 0.0115 0.0115 0.0343 0.0343 5.5739 5.5739 5.8147 5.8147 6.9252 6.9252 7.8787 7.8787 11.0113 11.0113 11.7444 11.7444 12.2491 12.2491 12.6629 12.6629 12.7429 12.7429 12.9589 12.9589 13.0459 13.0459 13.2372 13.2372 13.8189 13.8189 13.9591 13.9591 14.4549 14.4549 14.8571 14.8571 15.2502 15.2502 16.1072 16.1072 16.7552 16.7552 17.3597 17.3597 18.4421 18.4421 19.0078 19.0078 19.2409 19.2409 20.1922 20.1922 20.6885 20.6885 20.8280 20.8280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2002 0.0000 ( 6045 PWs) bands (ev): -62.4156 -62.4156 -62.4114 -62.4114 -33.0501 -33.0501 -33.0381 -33.0381 -29.1784 -29.1784 -29.1528 -29.1528 -29.1470 -29.1470 -29.1409 -29.1409 -2.7336 -2.7336 -2.7216 -2.7216 -2.6884 -2.6884 -2.6820 -2.6820 -2.6755 -2.6755 -2.6477 -2.6477 -2.6365 -2.6365 -2.6296 -2.6296 -0.2783 -0.2783 -0.2543 -0.2543 -0.2134 -0.2134 -0.1914 -0.1914 -0.1735 -0.1735 -0.1573 -0.1573 -0.1147 -0.1147 -0.0708 -0.0708 -0.0458 -0.0458 -0.0306 -0.0306 -0.0139 -0.0139 0.0531 0.0531 4.5359 4.5359 6.8731 6.8731 7.4800 7.4800 7.7808 7.7808 11.0430 11.0430 11.8942 11.8942 11.9976 11.9976 12.3505 12.3505 12.8496 12.8496 12.9121 12.9121 13.2331 13.2331 13.5472 13.5472 13.7921 13.7921 13.9911 13.9911 14.2413 14.2413 14.7693 14.7693 15.2092 15.2092 15.5325 15.5325 16.7108 16.7108 17.3941 17.3941 18.0383 18.0383 18.3113 18.3113 19.3426 19.3426 19.9294 19.9294 20.1633 20.1633 21.5100 21.5100 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 0.4488 0.4488 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4238 0.3526 ( 6033 PWs) bands (ev): -62.4155 -62.4155 -62.4114 -62.4114 -33.0501 -33.0501 -33.0382 -33.0382 -29.1785 -29.1785 -29.1531 -29.1531 -29.1469 -29.1469 -29.1410 -29.1410 -2.7289 -2.7289 -2.7219 -2.7219 -2.6913 -2.6913 -2.6838 -2.6838 -2.6695 -2.6695 -2.6536 -2.6536 -2.6351 -2.6351 -2.6305 -2.6305 -0.2670 -0.2670 -0.2583 -0.2583 -0.2253 -0.2253 -0.2055 -0.2055 -0.1685 -0.1685 -0.1480 -0.1480 -0.1181 -0.1181 -0.0781 -0.0781 -0.0403 -0.0403 -0.0195 -0.0195 0.0115 0.0115 0.0343 0.0343 5.5739 5.5739 5.8147 5.8147 6.9252 6.9252 7.8787 7.8787 11.0113 11.0113 11.7444 11.7444 12.2491 12.2491 12.6629 12.6629 12.7428 12.7428 12.9589 12.9589 13.0459 13.0459 13.2372 13.2372 13.8189 13.8189 13.9591 13.9591 14.4549 14.4549 14.8571 14.8571 15.2502 15.2502 16.1072 16.1072 16.7552 16.7552 17.3597 17.3597 18.4421 18.4421 19.0078 19.0078 19.2409 19.2409 20.1922 20.1922 20.6885 20.6885 20.8280 20.8280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4238 0.5877 ( 6056 PWs) bands (ev): -62.4156 -62.4156 -62.4114 -62.4114 -33.0501 -33.0501 -33.0381 -33.0381 -29.1785 -29.1785 -29.1530 -29.1530 -29.1469 -29.1469 -29.1410 -29.1410 -2.7311 -2.7311 -2.7211 -2.7211 -2.6901 -2.6901 -2.6802 -2.6802 -2.6603 -2.6603 -2.6545 -2.6545 -2.6419 -2.6419 -2.6371 -2.6371 -0.2664 -0.2664 -0.2538 -0.2538 -0.2265 -0.2265 -0.2076 -0.2076 -0.1662 -0.1662 -0.1579 -0.1579 -0.1207 -0.1207 -0.0720 -0.0720 -0.0399 -0.0399 -0.0097 -0.0097 -0.0001 -0.0001 0.0386 0.0386 5.3120 5.3120 6.4179 6.4179 6.7541 6.7541 7.2633 7.2633 11.9711 11.9711 12.0317 12.0317 12.2900 12.2900 12.5872 12.5872 12.8428 12.8428 12.9566 12.9566 13.0868 13.0868 13.3628 13.3628 13.4963 13.4963 13.7588 13.7588 14.4515 14.4515 14.8668 14.8668 15.5738 15.5738 16.2960 16.2960 16.8407 16.8407 17.2646 17.2646 17.5638 17.5638 18.6552 18.6552 18.8890 18.8890 19.5927 19.5927 20.0719 20.0719 20.3389 20.3389 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 0.0377 0.0377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4238-0.1175 ( 6027 PWs) bands (ev): -62.4155 -62.4155 -62.4114 -62.4114 -33.0501 -33.0501 -33.0382 -33.0382 -29.1785 -29.1785 -29.1532 -29.1532 -29.1468 -29.1468 -29.1411 -29.1411 -2.7322 -2.7322 -2.7147 -2.7147 -2.6958 -2.6958 -2.6907 -2.6907 -2.6809 -2.6809 -2.6417 -2.6417 -2.6319 -2.6319 -2.6244 -2.6244 -0.2806 -0.2806 -0.2668 -0.2668 -0.2253 -0.2253 -0.2032 -0.2032 -0.1730 -0.1730 -0.1327 -0.1327 -0.0889 -0.0889 -0.0687 -0.0687 -0.0411 -0.0411 -0.0317 -0.0317 -0.0030 -0.0030 0.0309 0.0309 5.3253 5.3253 6.3007 6.3007 7.1343 7.1343 7.7594 7.7594 10.7543 10.7543 11.2885 11.2885 11.8552 11.8552 12.2669 12.2669 12.8175 12.8175 13.0399 13.0399 13.1408 13.1408 13.4765 13.4765 14.0664 14.0664 14.1350 14.1350 14.4285 14.4285 14.6136 14.6136 15.1516 15.1516 15.5996 15.5996 16.2106 16.2106 17.4396 17.4396 19.2599 19.2599 19.5279 19.5279 20.2046 20.2046 20.6955 20.6955 21.1471 21.1471 21.7576 21.7576 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 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.6475 0.4702 ( 6029 PWs) bands (ev): -62.4189 -62.4189 -62.4080 -62.4080 -33.0600 -33.0600 -33.0287 -33.0287 -29.2083 -29.2083 -29.1579 -29.1579 -29.1420 -29.1420 -29.1102 -29.1102 -2.7363 -2.7363 -2.7130 -2.7130 -2.7002 -2.7002 -2.6719 -2.6719 -2.6602 -2.6602 -2.6491 -2.6491 -2.6451 -2.6451 -2.6352 -2.6352 -0.2612 -0.2612 -0.2447 -0.2447 -0.2286 -0.2286 -0.2000 -0.2000 -0.1663 -0.1663 -0.1390 -0.1390 -0.1273 -0.1273 -0.0938 -0.0938 -0.0632 -0.0632 -0.0159 -0.0159 0.0154 0.0154 0.0337 0.0337 5.2312 5.2312 5.8615 5.8615 7.0382 7.0382 8.2786 8.2786 11.4542 11.4542 11.7873 11.7873 11.9668 11.9668 12.2966 12.2966 12.7954 12.7954 12.8765 12.8765 13.2310 13.2310 13.4628 13.4628 13.6733 13.6733 14.0829 14.0829 14.2418 14.2418 14.9250 14.9250 15.1163 15.1163 16.2110 16.2110 16.4473 16.4473 16.9723 16.9723 17.5302 17.5302 19.2183 19.2183 19.6124 19.6124 20.1783 20.1783 20.8181 20.8181 21.1210 21.1210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.6475 0.9404 ( 6038 PWs) bands (ev): -62.4189 -62.4189 -62.4081 -62.4081 -33.0600 -33.0600 -33.0288 -33.0288 -29.2085 -29.2085 -29.1581 -29.1581 -29.1420 -29.1420 -29.1103 -29.1103 -2.7309 -2.7309 -2.7161 -2.7161 -2.7034 -2.7034 -2.6849 -2.6849 -2.6709 -2.6709 -2.6448 -2.6448 -2.6330 -2.6330 -2.6246 -2.6246 -0.2722 -0.2722 -0.2581 -0.2581 -0.2245 -0.2245 -0.2027 -0.2027 -0.1698 -0.1698 -0.1350 -0.1350 -0.0994 -0.0994 -0.0804 -0.0804 -0.0598 -0.0598 -0.0197 -0.0197 0.0051 0.0051 0.0271 0.0271 5.7541 5.7541 6.2957 6.2957 6.5897 6.5897 7.9524 7.9524 10.8772 10.8772 11.0337 11.0337 11.5776 11.5776 11.8853 11.8853 12.5392 12.5392 12.8194 12.8194 13.1370 13.1370 13.6118 13.6118 14.1263 14.1263 14.2799 14.2799 14.5090 14.5090 14.7368 14.7368 15.5289 15.5289 15.7144 15.7144 16.9497 16.9497 17.7646 17.7646 18.9472 18.9472 19.5756 19.5756 20.0164 20.0164 20.8683 20.8683 21.2762 21.2762 21.4218 21.4218 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 0.5150 0.5150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.6475 0.0000 ( 6013 PWs) bands (ev): -62.4188 -62.4188 -62.4080 -62.4080 -33.0601 -33.0601 -33.0288 -33.0288 -29.2085 -29.2085 -29.1583 -29.1583 -29.1420 -29.1420 -29.1104 -29.1104 -2.7306 -2.7306 -2.7136 -2.7136 -2.7058 -2.7058 -2.6929 -2.6929 -2.6731 -2.6731 -2.6425 -2.6425 -2.6278 -2.6278 -2.6199 -2.6199 -0.2780 -0.2780 -0.2713 -0.2713 -0.2165 -0.2165 -0.2155 -0.2155 -0.1765 -0.1765 -0.1251 -0.1251 -0.0715 -0.0715 -0.0666 -0.0666 -0.0375 -0.0375 -0.0250 -0.0250 -0.0023 -0.0023 -0.0008 -0.0008 6.3946 6.3946 6.6416 6.6416 6.6668 6.6668 6.8790 6.8790 10.1963 10.1963 11.1763 11.1763 11.6309 11.6309 11.8571 11.8571 12.0074 12.0074 12.7928 12.7928 13.1225 13.1225 13.8009 13.8009 14.1851 14.1851 14.2153 14.2153 14.4399 14.4399 14.8979 14.8979 15.7731 15.7731 16.5990 16.5990 16.6685 16.6685 17.2492 17.2492 19.2576 19.2576 20.1634 20.1634 20.4329 20.4329 20.6103 20.6103 21.9113 21.9113 22.2372 22.2373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2471-0.0000 ( 6055 PWs) bands (ev): -62.4202 -62.4202 -62.4068 -62.4068 -33.0638 -33.0638 -33.0251 -33.0251 -29.2196 -29.2196 -29.1597 -29.1597 -29.1401 -29.1401 -29.0983 -29.0983 -2.7396 -2.7396 -2.7153 -2.7153 -2.6975 -2.6975 -2.6616 -2.6616 -2.6595 -2.6595 -2.6491 -2.6491 -2.6469 -2.6469 -2.6404 -2.6404 -0.2530 -0.2530 -0.2456 -0.2456 -0.2105 -0.2105 -0.1955 -0.1955 -0.1722 -0.1722 -0.1452 -0.1452 -0.1215 -0.1215 -0.0988 -0.0988 -0.0935 -0.0935 -0.0171 -0.0171 0.0084 0.0084 0.0420 0.0420 4.6141 4.6141 6.0783 6.0783 7.5970 7.5970 8.7142 8.7142 11.5848 11.5848 11.7679 11.7679 11.9735 11.9735 12.1154 12.1154 12.5811 12.5811 12.7175 12.7175 13.3502 13.3502 13.4931 13.4931 14.0495 14.0495 14.0910 14.0910 14.3231 14.3231 14.4081 14.4081 14.5974 14.5974 15.8663 15.8663 16.5841 16.5841 16.7310 16.7310 17.8702 17.8702 19.0395 19.0395 19.6991 19.6991 19.9128 19.9128 21.0190 21.0190 21.2482 21.2482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2471 0.2351 ( 6032 PWs) bands (ev): -62.4202 -62.4202 -62.4067 -62.4067 -33.0638 -33.0638 -33.0251 -33.0251 -29.2197 -29.2197 -29.1599 -29.1599 -29.1402 -29.1402 -29.0984 -29.0984 -2.7351 -2.7351 -2.7162 -2.7162 -2.7016 -2.7016 -2.6748 -2.6748 -2.6624 -2.6624 -2.6482 -2.6482 -2.6395 -2.6395 -2.6298 -2.6298 -0.2667 -0.2667 -0.2362 -0.2362 -0.2186 -0.2186 -0.1992 -0.1992 -0.1573 -0.1573 -0.1409 -0.1409 -0.1209 -0.1209 -0.1051 -0.1051 -0.0804 -0.0804 -0.0271 -0.0271 0.0113 0.0113 0.0427 0.0427 4.8901 4.8901 6.2981 6.2981 7.4509 7.4509 8.3924 8.3924 10.9409 10.9409 11.0423 11.0423 11.6830 11.6830 11.9921 11.9921 12.6602 12.6602 12.8241 12.8241 13.2824 13.2824 13.5830 13.5830 14.0735 14.0735 14.3267 14.3267 14.5162 14.5162 14.6303 14.6303 15.0182 15.0182 15.7369 15.7369 16.7576 16.7576 17.6782 17.6782 18.1274 18.1274 18.9730 18.9730 20.0248 20.0248 20.5848 20.5848 20.8024 20.8024 21.7116 21.7116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2471 0.4702 ( 6005 PWs) bands (ev): -62.4201 -62.4201 -62.4067 -62.4067 -33.0639 -33.0639 -33.0252 -33.0252 -29.2198 -29.2198 -29.1601 -29.1601 -29.1402 -29.1402 -29.0985 -29.0985 -2.7301 -2.7301 -2.7167 -2.7167 -2.7071 -2.7071 -2.6861 -2.6861 -2.6643 -2.6643 -2.6493 -2.6493 -2.6297 -2.6297 -2.6209 -2.6209 -0.2747 -0.2747 -0.2514 -0.2514 -0.2200 -0.2200 -0.2052 -0.2052 -0.1728 -0.1728 -0.1416 -0.1416 -0.0834 -0.0834 -0.0773 -0.0773 -0.0521 -0.0521 -0.0433 -0.0433 0.0049 0.0049 0.0255 0.0255 5.6710 5.6710 6.6057 6.6057 7.2706 7.2706 7.4015 7.4015 10.3056 10.3056 10.3441 10.3441 11.4697 11.4697 11.8088 11.8088 12.6552 12.6552 12.7039 12.7039 13.1146 13.1146 13.7750 13.7750 14.2436 14.2436 14.3181 14.3181 14.4695 14.4695 14.6819 14.6819 15.9256 15.9256 16.1129 16.1129 17.5937 17.5937 18.3156 18.3156 18.6512 18.6512 19.3119 19.3119 19.8671 19.8671 20.4316 20.4316 21.3291 21.3291 21.5836 21.5836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0235 0.1175 ( 6040 PWs) bands (ev): -62.4189 -62.4189 -62.4080 -62.4080 -33.0599 -33.0599 -33.0286 -33.0286 -29.2083 -29.2083 -29.1578 -29.1578 -29.1420 -29.1420 -29.1101 -29.1101 -2.7363 -2.7363 -2.7221 -2.7221 -2.6906 -2.6906 -2.6726 -2.6726 -2.6609 -2.6609 -2.6532 -2.6532 -2.6420 -2.6420 -2.6339 -2.6339 -0.2708 -0.2708 -0.2399 -0.2399 -0.2097 -0.2097 -0.1858 -0.1858 -0.1735 -0.1735 -0.1450 -0.1450 -0.1307 -0.1307 -0.0980 -0.0980 -0.0670 -0.0670 -0.0369 -0.0369 0.0014 0.0014 0.0567 0.0567 4.3945 4.3945 6.9122 6.9122 7.2860 7.2860 8.2594 8.2594 11.1861 11.1861 11.8700 11.8700 12.1257 12.1257 12.3394 12.3394 12.6338 12.6338 12.9534 12.9534 13.1883 13.1883 13.3604 13.3604 13.8466 13.8466 14.0850 14.0850 14.3924 14.3924 14.6955 14.6955 15.1734 15.1734 15.7411 15.7411 16.4257 16.4257 16.8950 16.8950 17.7187 17.7187 18.8266 18.8266 19.1785 19.1785 19.4253 19.4253 20.5676 20.5676 21.6173 21.6173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0235 0.3526 ( 6030 PWs) bands (ev): -62.4189 -62.4189 -62.4080 -62.4080 -33.0600 -33.0600 -33.0287 -33.0287 -29.2084 -29.2084 -29.1580 -29.1580 -29.1420 -29.1420 -29.1102 -29.1102 -2.7315 -2.7315 -2.7204 -2.7204 -2.6980 -2.6980 -2.6796 -2.6796 -2.6689 -2.6689 -2.6494 -2.6494 -2.6342 -2.6342 -2.6274 -2.6274 -0.2751 -0.2751 -0.2412 -0.2412 -0.2212 -0.2212 -0.1973 -0.1973 -0.1658 -0.1658 -0.1411 -0.1411 -0.1079 -0.1079 -0.0979 -0.0979 -0.0659 -0.0659 -0.0305 -0.0305 0.0036 0.0036 0.0475 0.0475 4.9477 4.9477 6.7439 6.7439 7.0573 7.0573 8.0139 8.0139 10.6215 10.6215 11.4548 11.4548 11.7844 11.7844 12.2738 12.2738 12.6514 12.6514 12.8564 12.8564 13.0796 13.0796 13.2823 13.2823 14.1565 14.1565 14.2779 14.2779 14.5722 14.5722 14.6778 14.6778 15.1329 15.1329 15.5571 15.5571 16.9917 16.9917 18.1173 18.1173 18.4804 18.4804 18.9844 18.9844 19.5705 19.5705 20.1316 20.1316 20.4977 20.4977 21.6597 21.6597 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 0.1178 0.1178 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0235 0.5877 ( 6038 PWs) bands (ev): -62.4189 -62.4189 -62.4081 -62.4081 -33.0600 -33.0600 -33.0288 -33.0288 -29.2085 -29.2085 -29.1581 -29.1581 -29.1420 -29.1420 -29.1103 -29.1103 -2.7309 -2.7309 -2.7161 -2.7161 -2.7034 -2.7034 -2.6850 -2.6850 -2.6709 -2.6709 -2.6448 -2.6448 -2.6330 -2.6330 -2.6246 -2.6246 -0.2722 -0.2722 -0.2581 -0.2581 -0.2245 -0.2245 -0.2027 -0.2027 -0.1698 -0.1698 -0.1350 -0.1350 -0.0994 -0.0994 -0.0804 -0.0804 -0.0598 -0.0598 -0.0197 -0.0197 0.0051 0.0051 0.0271 0.0271 5.7541 5.7541 6.2957 6.2957 6.5897 6.5897 7.9524 7.9524 10.8772 10.8772 11.0337 11.0337 11.5776 11.5776 11.8853 11.8853 12.5392 12.5392 12.8194 12.8194 13.1370 13.1370 13.6118 13.6118 14.1263 14.1263 14.2799 14.2799 14.5090 14.5090 14.7368 14.7368 15.5289 15.5289 15.7144 15.7144 16.9497 16.9497 17.7646 17.7646 18.9471 18.9471 19.5756 19.5756 20.0164 20.0164 20.8683 20.8683 21.2762 21.2762 21.4218 21.4218 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 0.5150 0.5150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15.5297 ev ! total energy = -993.01973352 Ry Harris-Foulkes estimate = -993.01973353 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -288.27708917 Ry hartree contribution = 210.52821470 Ry xc contribution = -189.09719273 Ry ewald contribution = -726.17326448 Ry smearing contrib. (-TS) = -0.00040186 Ry convergence has been achieved in 11 iterations Writing output data file RhPb2.save init_run : 3.99s CPU 4.57s WALL ( 1 calls) electrons : 139.57s CPU 141.21s WALL ( 1 calls) Called by init_run: wfcinit : 3.65s CPU 3.71s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 117.88s CPU 119.33s WALL ( 11 calls) sum_band : 20.29s CPU 20.43s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.07s CPU 0.06s WALL ( 12 calls) newd : 1.36s CPU 1.39s WALL ( 12 calls) mix_rho : 0.04s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.31s WALL ( 897 calls) cegterg : 113.38s CPU 114.69s WALL ( 429 calls) Called by sum_band: sum_band:bec : 3.10s CPU 3.08s WALL ( 429 calls) addusdens : 0.87s CPU 0.88s WALL ( 11 calls) Called by *egterg: h_psi : 74.55s CPU 75.50s WALL ( 1597 calls) s_psi : 5.33s CPU 5.38s WALL ( 1597 calls) g_psi : 0.11s CPU 0.13s WALL ( 1129 calls) cdiaghg : 24.08s CPU 24.37s WALL ( 1558 calls) cegterg:over : 4.33s CPU 4.23s WALL ( 1129 calls) cegterg:upda : 2.99s CPU 3.05s WALL ( 1129 calls) cegterg:last : 1.38s CPU 1.44s WALL ( 429 calls) cdiaghg:chol : 1.49s CPU 1.47s WALL ( 1558 calls) cdiaghg:inve : 0.98s CPU 1.04s WALL ( 1558 calls) cdiaghg:para : 1.92s CPU 1.89s WALL ( 3116 calls) Called by h_psi: h_psi:vloc : 63.66s CPU 64.54s WALL ( 1597 calls) h_psi:vnl : 10.56s CPU 10.67s WALL ( 1597 calls) add_vuspsi : 5.81s CPU 5.85s WALL ( 1597 calls) General routines calbec : 6.72s CPU 6.80s WALL ( 2026 calls) fft : 0.14s CPU 0.14s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 72.54s CPU 73.34s WALL ( 539252 calls) interpolate : 0.06s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 24.91s CPU 24.97s WALL ( 539700 calls) PWSCF : 2m29.68s CPU 2m34.85s WALL This run was terminated on: 21: 6:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=