Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:52:12 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 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 50 41 11 3572 2677 386 Max 51 42 12 3581 2704 398 Sum 3671 3011 827 257719 193655 28155 bravais-lattice index = 14 lattice parameter (alat) = 13.0429 a.u. unit-cell volume = 2615.8801 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 13.042862 celldm(2)= 1.000000 celldm(3)= 1.612913 celldm(4)= 0.425502 celldm(5)= 0.425502 celldm(6)= 0.550357 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.550357 0.834929 0.000000 ) a(3) = ( 0.686298 0.369599 1.412048 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.659166 -0.313496 ) b(2) = ( 0.000000 1.197706 -0.313496 ) b(3) = ( 0.000000 0.000000 0.708191 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2360638), wk = 0.0266667 k( 3) = ( 0.0000000 0.2395412 -0.0626991), wk = 0.0266667 k( 4) = ( 0.0000000 0.2395412 0.1733646), wk = 0.0266667 k( 5) = ( 0.0000000 0.2395412 -0.2987629), wk = 0.0266667 k( 6) = ( 0.0000000 0.4790824 -0.1253983), wk = 0.0266667 k( 7) = ( 0.0000000 0.4790824 0.1106655), wk = 0.0266667 k( 8) = ( 0.0000000 0.4790824 -0.3614620), wk = 0.0266667 k( 9) = ( 0.2000000 -0.1318332 -0.0626991), wk = 0.0266667 k( 10) = ( 0.2000000 -0.1318332 0.1733646), wk = 0.0266667 k( 11) = ( 0.2000000 -0.1318332 -0.2987629), wk = 0.0266667 k( 12) = ( 0.2000000 0.1077080 -0.1253983), wk = 0.0266667 k( 13) = ( 0.2000000 0.1077080 0.1106655), wk = 0.0266667 k( 14) = ( 0.2000000 0.1077080 -0.3614620), wk = 0.0266667 k( 15) = ( 0.2000000 0.3472492 -0.1880974), wk = 0.0266667 k( 16) = ( 0.2000000 0.3472492 0.0479664), wk = 0.0266667 k( 17) = ( 0.2000000 0.3472492 -0.4241612), wk = 0.0266667 k( 18) = ( 0.2000000 -0.6109157 0.0626991), wk = 0.0266667 k( 19) = ( 0.2000000 -0.6109157 0.2987629), wk = 0.0266667 k( 20) = ( 0.2000000 -0.6109157 -0.1733646), wk = 0.0266667 k( 21) = ( 0.2000000 -0.3713744 -0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.3713744 0.2360638), wk = 0.0266667 k( 23) = ( 0.2000000 -0.3713744 -0.2360638), wk = 0.0266667 k( 24) = ( 0.4000000 -0.2636664 -0.1253983), wk = 0.0266667 k( 25) = ( 0.4000000 -0.2636664 0.1106655), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2636664 -0.3614620), wk = 0.0266667 k( 27) = ( 0.4000000 -0.0241252 -0.1880974), wk = 0.0266667 k( 28) = ( 0.4000000 -0.0241252 0.0479664), wk = 0.0266667 k( 29) = ( 0.4000000 -0.0241252 -0.4241612), wk = 0.0266667 k( 30) = ( 0.4000000 0.2154160 -0.2507965), wk = 0.0266667 k( 31) = ( 0.4000000 0.2154160 -0.0147328), wk = 0.0266667 k( 32) = ( 0.4000000 0.2154160 -0.4868603), wk = 0.0266667 k( 33) = ( 0.4000000 -0.7427489 -0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -0.7427489 0.2360638), wk = 0.0266667 k( 35) = ( 0.4000000 -0.7427489 -0.2360638), wk = 0.0266667 k( 36) = ( 0.4000000 -0.5032077 -0.0626991), wk = 0.0266667 k( 37) = ( 0.4000000 -0.5032077 0.1733646), wk = 0.0266667 k( 38) = ( 0.4000000 -0.5032077 -0.2987629), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0266667 k( 11) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0266667 k( 12) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 13) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 14) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0266667 k( 15) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 17) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0266667 k( 18) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 19) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 20) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 21) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 23) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0266667 k( 24) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 25) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0266667 k( 26) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0266667 k( 27) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0266667 k( 28) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0266667 k( 29) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0266667 k( 30) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 31) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 32) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0266667 k( 33) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 35) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 36) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 37) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 38) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0266667 Dense grid: 257719 G-vectors FFT dimensions: ( 75, 75, 125) Smooth grid: 193655 G-vectors FFT dimensions: ( 72, 72, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.29 Mb ( 682, 124) NL pseudopotentials 2.00 Mb ( 341, 384) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 3581) G-vector shells 0.03 Mb ( 3466) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.16 Mb ( 682, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.45 Mb ( 384, 2, 124) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 103.94526, renormalised to 104.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 18.4 secs per-process dynamical memory: 93.9 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.60E-04, avg # of iterations = 1.1 total cpu time spent up to now is 92.2 secs total energy = -869.56839209 Ry Harris-Foulkes estimate = -870.21648480 Ry estimated scf accuracy < 0.90848742 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-04, avg # of iterations = 4.6 total cpu time spent up to now is 140.7 secs total energy = -869.72310835 Ry Harris-Foulkes estimate = -870.26747796 Ry estimated scf accuracy < 1.16626964 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-04, avg # of iterations = 2.0 total cpu time spent up to now is 177.4 secs total energy = -869.96068811 Ry Harris-Foulkes estimate = -869.96293508 Ry estimated scf accuracy < 0.00781395 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-06, avg # of iterations = 7.3 total cpu time spent up to now is 235.5 secs total energy = -869.96305090 Ry Harris-Foulkes estimate = -869.96355955 Ry estimated scf accuracy < 0.00101729 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-07, avg # of iterations = 3.6 total cpu time spent up to now is 280.3 secs total energy = -869.96331262 Ry Harris-Foulkes estimate = -869.96346153 Ry estimated scf accuracy < 0.00036340 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-07, avg # of iterations = 2.1 total cpu time spent up to now is 317.6 secs total energy = -869.96339126 Ry Harris-Foulkes estimate = -869.96340016 Ry estimated scf accuracy < 0.00002224 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 3.2 total cpu time spent up to now is 359.1 secs total energy = -869.96339332 Ry Harris-Foulkes estimate = -869.96340401 Ry estimated scf accuracy < 0.00003506 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 2.1 total cpu time spent up to now is 395.0 secs total energy = -869.96339935 Ry Harris-Foulkes estimate = -869.96339969 Ry estimated scf accuracy < 0.00000211 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-09, avg # of iterations = 3.0 total cpu time spent up to now is 434.2 secs total energy = -869.96339976 Ry Harris-Foulkes estimate = -869.96339975 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-11, avg # of iterations = 3.9 total cpu time spent up to now is 490.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24179 PWs) bands (ev): -48.6234 -48.6234 -48.6233 -48.6233 -48.6212 -48.6212 -48.6212 -48.6212 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5956 -48.5956 -20.6820 -20.6820 -20.6814 -20.6814 -20.6712 -20.6712 -20.6709 -20.6709 -20.6464 -20.6464 -20.6441 -20.6441 -20.6436 -20.6436 -20.6397 -20.6397 -20.5135 -20.5135 -20.5125 -20.5125 -20.5015 -20.5015 -20.5003 -20.5003 -20.4891 -20.4891 -20.4869 -20.4869 -20.4841 -20.4841 -20.4824 -20.4824 -20.4729 -20.4729 -20.4713 -20.4713 -20.4704 -20.4704 -20.4681 -20.4681 -20.4509 -20.4509 -20.4496 -20.4496 -20.4496 -20.4496 -20.4482 -20.4482 -7.3412 -7.3412 -7.2248 -7.2248 -2.6886 -2.6886 -2.2660 -2.2660 -2.1407 -2.1407 -1.9873 -1.9873 -1.9639 -1.9639 -1.9630 -1.9630 -0.1941 -0.1941 0.8991 0.8991 1.7284 1.7284 1.9596 1.9596 1.9710 1.9710 1.9885 1.9885 2.1188 2.1188 2.4025 2.4025 2.4749 2.4749 2.5808 2.5808 2.6023 2.6023 3.0517 3.0517 4.6652 4.6652 4.8333 4.8333 5.4644 5.4644 5.6665 5.6665 5.8630 5.8630 6.0568 6.0568 6.0848 6.0848 6.4829 6.4829 6.9021 6.9021 7.1842 7.1842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2361 ( 24153 PWs) bands (ev): -48.6234 -48.6234 -48.6233 -48.6233 -48.6212 -48.6212 -48.6212 -48.6212 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5956 -48.5956 -20.6818 -20.6818 -20.6815 -20.6815 -20.6711 -20.6711 -20.6709 -20.6709 -20.6461 -20.6461 -20.6452 -20.6452 -20.6420 -20.6420 -20.6404 -20.6404 -20.5133 -20.5133 -20.5128 -20.5128 -20.5012 -20.5012 -20.5006 -20.5006 -20.4886 -20.4886 -20.4875 -20.4875 -20.4835 -20.4835 -20.4828 -20.4828 -20.4725 -20.4725 -20.4718 -20.4718 -20.4697 -20.4697 -20.4686 -20.4686 -20.4507 -20.4507 -20.4501 -20.4501 -20.4491 -20.4491 -20.4485 -20.4485 -7.3131 -7.3131 -7.2550 -7.2550 -2.5455 -2.5455 -2.2366 -2.2366 -2.1996 -2.1996 -2.1729 -2.1729 -1.9811 -1.9811 -1.9687 -1.9687 0.1537 0.1537 0.7099 0.7099 1.7823 1.7823 1.8992 1.8992 1.9392 1.9392 2.0512 2.0512 2.2012 2.2012 2.3066 2.3066 2.3799 2.3799 2.5282 2.5282 2.6341 2.6341 2.7363 2.7363 4.8417 4.8417 5.1249 5.1249 5.4948 5.4948 5.6418 5.6418 5.8572 5.8572 6.3241 6.3241 6.4743 6.4743 6.5380 6.5380 6.8214 6.8214 7.2130 7.2130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2395-0.0627 ( 24205 PWs) bands (ev): -48.6234 -48.6234 -48.6233 -48.6233 -48.6213 -48.6213 -48.6212 -48.6212 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5956 -48.5956 -20.6817 -20.6817 -20.6811 -20.6811 -20.6711 -20.6711 -20.6705 -20.6705 -20.6460 -20.6460 -20.6445 -20.6445 -20.6435 -20.6435 -20.6407 -20.6407 -20.5132 -20.5132 -20.5124 -20.5124 -20.5009 -20.5009 -20.4998 -20.4998 -20.4889 -20.4889 -20.4870 -20.4870 -20.4844 -20.4844 -20.4830 -20.4830 -20.4730 -20.4730 -20.4717 -20.4717 -20.4705 -20.4705 -20.4688 -20.4688 -20.4512 -20.4512 -20.4501 -20.4501 -20.4490 -20.4490 -20.4482 -20.4482 -7.3179 -7.3179 -7.2222 -7.2222 -2.6086 -2.6086 -2.3208 -2.3208 -2.2509 -2.2509 -2.1315 -2.1315 -2.0538 -2.0538 -2.0033 -2.0033 0.1547 0.1547 1.0786 1.0786 1.5908 1.5908 1.7522 1.7522 1.9501 1.9501 2.0282 2.0282 2.2035 2.2035 2.3327 2.3327 2.5197 2.5197 2.7168 2.7168 2.8107 2.8107 2.9457 2.9457 4.8023 4.8023 5.3486 5.3486 5.6139 5.6139 5.6958 5.6958 5.9066 5.9066 6.0498 6.0498 6.4055 6.4055 6.4563 6.4563 6.7059 6.7059 6.9166 6.9166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2395 0.1734 ( 24202 PWs) bands (ev): -48.6234 -48.6234 -48.6233 -48.6233 -48.6213 -48.6213 -48.6212 -48.6212 -48.5958 -48.5958 -48.5957 -48.5957 -48.5957 -48.5957 -48.5956 -48.5956 -20.6817 -20.6817 -20.6811 -20.6811 -20.6711 -20.6711 -20.6705 -20.6705 -20.6459 -20.6459 -20.6448 -20.6448 -20.6430 -20.6430 -20.6409 -20.6409 -20.5132 -20.5132 -20.5124 -20.5124 -20.5007 -20.5007 -20.4999 -20.4999 -20.4889 -20.4889 -20.4870 -20.4870 -20.4844 -20.4844 -20.4829 -20.4829 -20.4730 -20.4730 -20.4712 -20.4712 -20.4707 -20.4707 -20.4689 -20.4689 -20.4512 -20.4512 -20.4501 -20.4501 -20.4491 -20.4491 -20.4482 -20.4482 -7.3063 -7.3063 -7.2346 -7.2346 -2.5579 -2.5579 -2.3502 -2.3502 -2.3000 -2.3000 -2.0837 -2.0837 -2.0663 -2.0663 -2.0222 -2.0222 0.2650 0.2650 0.9463 0.9463 1.6631 1.6631 1.7290 1.7290 1.9709 1.9709 2.0170 2.0170 2.0862 2.0862 2.3194 2.3194 2.5294 2.5294 2.7402 2.7402 2.8473 2.8473 2.9240 2.9240 4.9579 4.9579 5.2167 5.2167 5.6217 5.6217 5.7938 5.7938 6.0501 6.0501 6.1287 6.1287 6.2917 6.2917 6.3868 6.3868 6.6387 6.6387 6.9878 6.9878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2395-0.2988 ( 24195 PWs) bands (ev): -48.6234 -48.6234 -48.6233 -48.6233 -48.6213 -48.6213 -48.6212 -48.6212 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5956 -48.5956 -20.6815 -20.6815 -20.6813 -20.6813 -20.6711 -20.6711 -20.6705 -20.6705 -20.6456 -20.6456 -20.6454 -20.6454 -20.6420 -20.6420 -20.6415 -20.6415 -20.5130 -20.5130 -20.5126 -20.5126 -20.5007 -20.5007 -20.5000 -20.5000 -20.4884 -20.4884 -20.4876 -20.4876 -20.4841 -20.4841 -20.4831 -20.4831 -20.4727 -20.4727 -20.4718 -20.4718 -20.4702 -20.4702 -20.4692 -20.4692 -20.4511 -20.4511 -20.4502 -20.4502 -20.4491 -20.4491 -20.4482 -20.4482 -7.2831 -7.2831 -7.2586 -7.2586 -2.5084 -2.5084 -2.3555 -2.3555 -2.2331 -2.2331 -2.2099 -2.2099 -2.0729 -2.0729 -2.0265 -2.0265 0.4988 0.4988 0.7366 0.7366 1.6645 1.6645 1.7313 1.7313 1.8921 1.8921 2.0136 2.0136 2.1817 2.1817 2.3757 2.3757 2.4823 2.4823 2.6887 2.6887 2.7953 2.7953 2.9166 2.9166 5.1664 5.1664 5.3251 5.3251 5.5295 5.5295 5.6676 5.6676 5.9286 5.9286 5.9699 5.9699 6.2898 6.2898 6.6961 6.6961 6.8334 6.8334 6.9400 6.9400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4791-0.1254 ( 24227 PWs) bands (ev): -48.6233 -48.6233 -48.6232 -48.6232 -48.6214 -48.6214 -48.6212 -48.6212 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5956 -48.5956 -20.6813 -20.6813 -20.6805 -20.6805 -20.6712 -20.6712 -20.6697 -20.6697 -20.6450 -20.6450 -20.6443 -20.6443 -20.6439 -20.6439 -20.6427 -20.6427 -20.5129 -20.5129 -20.5119 -20.5119 -20.5002 -20.5002 -20.4987 -20.4987 -20.4887 -20.4887 -20.4873 -20.4873 -20.4851 -20.4851 -20.4835 -20.4835 -20.4733 -20.4733 -20.4725 -20.4725 -20.4703 -20.4703 -20.4696 -20.4696 -20.4517 -20.4517 -20.4502 -20.4502 -20.4492 -20.4492 -20.4480 -20.4480 -7.2737 -7.2737 -7.2235 -7.2235 -2.5416 -2.5416 -2.4580 -2.4580 -2.3153 -2.3153 -2.2524 -2.2524 -2.1524 -2.1524 -2.1117 -2.1117 0.6135 0.6135 1.1118 1.1118 1.4382 1.4382 1.7066 1.7066 1.9147 1.9147 2.1194 2.1194 2.2516 2.2516 2.3930 2.3930 2.5863 2.5863 2.8000 2.8000 3.1610 3.1610 3.2165 3.2165 4.8108 4.8108 5.0737 5.0737 5.6646 5.6646 5.6849 5.6849 5.8397 5.8397 6.2754 6.2754 6.3780 6.3780 6.5397 6.5397 6.8135 6.8135 7.0196 7.0196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4791 0.1107 ( 24195 PWs) bands (ev): -48.6234 -48.6234 -48.6232 -48.6232 -48.6214 -48.6214 -48.6212 -48.6212 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5956 -48.5956 -20.6814 -20.6814 -20.6804 -20.6804 -20.6712 -20.6712 -20.6697 -20.6697 -20.6448 -20.6448 -20.6446 -20.6446 -20.6438 -20.6438 -20.6426 -20.6426 -20.5130 -20.5130 -20.5118 -20.5118 -20.5002 -20.5002 -20.4986 -20.4986 -20.4890 -20.4890 -20.4864 -20.4864 -20.4857 -20.4857 -20.4833 -20.4833 -20.4735 -20.4735 -20.4723 -20.4723 -20.4704 -20.4704 -20.4696 -20.4696 -20.4514 -20.4514 -20.4507 -20.4507 -20.4486 -20.4486 -20.4481 -20.4481 -7.2763 -7.2763 -7.2207 -7.2207 -2.5831 -2.5831 -2.4802 -2.4802 -2.3506 -2.3506 -2.2089 -2.2089 -2.1129 -2.1129 -2.0642 -2.0642 0.5570 0.5570 1.0303 1.0303 1.5389 1.5389 1.6357 1.6357 1.7476 1.7476 2.1437 2.1437 2.2629 2.2629 2.3831 2.3831 2.7891 2.7891 2.9717 2.9717 3.1391 3.1391 3.2981 3.2981 4.9164 4.9164 5.0565 5.0565 5.1516 5.1516 5.5219 5.5219 5.8671 5.8671 6.0428 6.0428 6.6189 6.6189 6.7893 6.7893 6.8127 6.8127 7.0059 7.0059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4791-0.3615 ( 24214 PWs) bands (ev): -48.6233 -48.6233 -48.6232 -48.6232 -48.6214 -48.6214 -48.6212 -48.6212 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5956 -48.5956 -20.6814 -20.6814 -20.6805 -20.6805 -20.6712 -20.6712 -20.6697 -20.6697 -20.6449 -20.6449 -20.6445 -20.6445 -20.6433 -20.6433 -20.6431 -20.6431 -20.5130 -20.5130 -20.5119 -20.5119 -20.5002 -20.5002 -20.4987 -20.4987 -20.4889 -20.4889 -20.4869 -20.4869 -20.4854 -20.4854 -20.4833 -20.4833 -20.4734 -20.4734 -20.4724 -20.4724 -20.4703 -20.4703 -20.4697 -20.4697 -20.4515 -20.4515 -20.4505 -20.4505 -20.4490 -20.4490 -20.4480 -20.4480 -7.2607 -7.2607 -7.2367 -7.2367 -2.6238 -2.6238 -2.4244 -2.4244 -2.3045 -2.3045 -2.2224 -2.2224 -2.1362 -2.1362 -2.0924 -2.0924 0.6475 0.6475 0.9310 0.9310 1.5067 1.5067 1.5379 1.5379 1.8400 1.8400 2.1392 2.1392 2.3569 2.3569 2.5096 2.5096 2.7159 2.7159 2.8744 2.8744 3.1551 3.1551 3.2724 3.2724 4.6997 4.6997 4.9027 4.9027 5.4892 5.4892 5.7691 5.7691 5.9440 5.9440 6.1033 6.1033 6.4063 6.4063 6.6131 6.6131 6.7632 6.7632 6.8966 6.8966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1318-0.0627 ( 24205 PWs) bands (ev): -48.6234 -48.6234 -48.6233 -48.6233 -48.6213 -48.6213 -48.6212 -48.6212 -48.5958 -48.5958 -48.5957 -48.5957 -48.5957 -48.5957 -48.5956 -48.5956 -20.6817 -20.6817 -20.6811 -20.6811 -20.6711 -20.6711 -20.6705 -20.6705 -20.6460 -20.6460 -20.6445 -20.6445 -20.6435 -20.6435 -20.6407 -20.6407 -20.5132 -20.5132 -20.5124 -20.5124 -20.5009 -20.5009 -20.4998 -20.4998 -20.4889 -20.4889 -20.4870 -20.4870 -20.4844 -20.4844 -20.4830 -20.4830 -20.4730 -20.4730 -20.4717 -20.4717 -20.4704 -20.4704 -20.4688 -20.4688 -20.4512 -20.4512 -20.4501 -20.4501 -20.4490 -20.4490 -20.4482 -20.4482 -7.3179 -7.3179 -7.2222 -7.2222 -2.6086 -2.6086 -2.3208 -2.3208 -2.2509 -2.2509 -2.1315 -2.1315 -2.0538 -2.0538 -2.0033 -2.0033 0.1547 0.1547 1.0786 1.0786 1.5907 1.5907 1.7522 1.7522 1.9501 1.9501 2.0282 2.0282 2.2035 2.2035 2.3327 2.3327 2.5197 2.5197 2.7168 2.7168 2.8107 2.8107 2.9457 2.9457 4.8023 4.8023 5.3486 5.3486 5.6139 5.6139 5.6958 5.6958 5.9066 5.9066 6.0498 6.0498 6.4055 6.4055 6.4563 6.4563 6.7059 6.7059 6.9166 6.9166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1318 0.1734 ( 24202 PWs) bands (ev): -48.6234 -48.6234 -48.6233 -48.6233 -48.6213 -48.6213 -48.6212 -48.6212 -48.5958 -48.5958 -48.5957 -48.5957 -48.5957 -48.5957 -48.5956 -48.5956 -20.6817 -20.6817 -20.6811 -20.6811 -20.6711 -20.6711 -20.6705 -20.6705 -20.6459 -20.6459 -20.6448 -20.6448 -20.6430 -20.6430 -20.6409 -20.6409 -20.5132 -20.5132 -20.5124 -20.5124 -20.5007 -20.5007 -20.4999 -20.4999 -20.4889 -20.4889 -20.4870 -20.4870 -20.4844 -20.4844 -20.4829 -20.4829 -20.4730 -20.4730 -20.4713 -20.4713 -20.4707 -20.4707 -20.4689 -20.4689 -20.4512 -20.4512 -20.4501 -20.4501 -20.4491 -20.4491 -20.4482 -20.4482 -7.3063 -7.3063 -7.2346 -7.2346 -2.5579 -2.5579 -2.3502 -2.3502 -2.3000 -2.3000 -2.0837 -2.0837 -2.0663 -2.0663 -2.0222 -2.0222 0.2650 0.2650 0.9463 0.9463 1.6631 1.6631 1.7290 1.7290 1.9709 1.9709 2.0170 2.0170 2.0862 2.0862 2.3194 2.3194 2.5294 2.5294 2.7402 2.7402 2.8473 2.8473 2.9240 2.9240 4.9579 4.9579 5.2167 5.2167 5.6217 5.6217 5.7938 5.7938 6.0500 6.0500 6.1287 6.1287 6.2917 6.2917 6.3867 6.3867 6.6387 6.6387 6.9878 6.9878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1318-0.2988 ( 24195 PWs) bands (ev): -48.6233 -48.6233 -48.6233 -48.6233 -48.6213 -48.6213 -48.6212 -48.6212 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5957 -48.5957 -20.6816 -20.6816 -20.6813 -20.6813 -20.6711 -20.6711 -20.6705 -20.6705 -20.6456 -20.6456 -20.6454 -20.6454 -20.6420 -20.6420 -20.6415 -20.6415 -20.5131 -20.5131 -20.5126 -20.5126 -20.5007 -20.5007 -20.5000 -20.5000 -20.4884 -20.4884 -20.4876 -20.4876 -20.4841 -20.4841 -20.4831 -20.4831 -20.4727 -20.4727 -20.4718 -20.4718 -20.4702 -20.4702 -20.4692 -20.4692 -20.4511 -20.4511 -20.4502 -20.4502 -20.4491 -20.4491 -20.4482 -20.4482 -7.2831 -7.2831 -7.2586 -7.2586 -2.5084 -2.5084 -2.3555 -2.3555 -2.2331 -2.2331 -2.2099 -2.2099 -2.0729 -2.0729 -2.0265 -2.0265 0.4988 0.4988 0.7366 0.7366 1.6645 1.6645 1.7313 1.7313 1.8921 1.8921 2.0137 2.0137 2.1817 2.1817 2.3757 2.3757 2.4823 2.4823 2.6887 2.6887 2.7953 2.7953 2.9166 2.9166 5.1664 5.1664 5.3251 5.3251 5.5295 5.5295 5.6676 5.6676 5.9286 5.9286 5.9699 5.9699 6.2898 6.2898 6.6961 6.6961 6.8334 6.8334 6.9400 6.9400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1077-0.1254 ( 24220 PWs) bands (ev): -48.6233 -48.6233 -48.6233 -48.6233 -48.6213 -48.6213 -48.6212 -48.6212 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5957 -48.5957 -20.6811 -20.6811 -20.6810 -20.6810 -20.6711 -20.6711 -20.6707 -20.6707 -20.6460 -20.6460 -20.6450 -20.6450 -20.6428 -20.6428 -20.6407 -20.6407 -20.5128 -20.5128 -20.5121 -20.5121 -20.5009 -20.5009 -20.5000 -20.5000 -20.4886 -20.4886 -20.4874 -20.4874 -20.4840 -20.4840 -20.4828 -20.4828 -20.4731 -20.4731 -20.4724 -20.4724 -20.4705 -20.4705 -20.4691 -20.4691 -20.4510 -20.4510 -20.4503 -20.4503 -20.4491 -20.4491 -20.4485 -20.4485 -7.3134 -7.3134 -7.2311 -7.2311 -2.6168 -2.6168 -2.3715 -2.3715 -2.3251 -2.3251 -2.0505 -2.0505 -2.0027 -2.0027 -1.9859 -1.9859 0.1799 0.1799 1.0666 1.0666 1.7344 1.7344 1.8557 1.8557 1.8925 1.8925 2.0662 2.0662 2.1795 2.1795 2.4597 2.4597 2.5497 2.5497 2.5617 2.5617 2.5671 2.5671 3.0084 3.0084 5.0051 5.0051 5.1248 5.1248 5.5051 5.5051 5.5678 5.5678 5.9034 5.9034 5.9710 5.9710 6.1365 6.1365 6.4846 6.4846 6.5651 6.5651 6.8385 6.8385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1077 0.1107 ( 24218 PWs) bands (ev): -48.6233 -48.6233 -48.6233 -48.6233 -48.6213 -48.6213 -48.6212 -48.6212 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5956 -48.5956 -20.6814 -20.6814 -20.6807 -20.6807 -20.6710 -20.6710 -20.6708 -20.6708 -20.6462 -20.6462 -20.6443 -20.6443 -20.6436 -20.6436 -20.6405 -20.6405 -20.5129 -20.5129 -20.5121 -20.5121 -20.5008 -20.5008 -20.5001 -20.5001 -20.4890 -20.4890 -20.4869 -20.4869 -20.4842 -20.4842 -20.4828 -20.4828 -20.4735 -20.4735 -20.4715 -20.4715 -20.4709 -20.4709 -20.4692 -20.4692 -20.4511 -20.4511 -20.4501 -20.4501 -20.4494 -20.4494 -20.4483 -20.4483 -7.3137 -7.3137 -7.2309 -7.2309 -2.5931 -2.5931 -2.3832 -2.3832 -2.3266 -2.3266 -2.0525 -2.0525 -2.0297 -2.0297 -1.9778 -1.9778 0.1935 0.1935 1.0864 1.0864 1.7926 1.7926 1.8130 1.8130 1.9768 1.9768 2.0701 2.0701 2.1987 2.1987 2.2051 2.2051 2.5532 2.5532 2.6771 2.6771 2.6982 2.6982 2.7590 2.7590 5.0585 5.0585 5.2229 5.2229 5.5605 5.5605 5.5998 5.5998 5.9172 5.9172 6.2032 6.2032 6.3127 6.3127 6.5043 6.5043 6.6185 6.6185 6.8206 6.8206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1077-0.3615 ( 24219 PWs) bands (ev): -48.6233 -48.6233 -48.6233 -48.6233 -48.6213 -48.6213 -48.6212 -48.6212 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5956 -48.5956 -20.6813 -20.6813 -20.6808 -20.6808 -20.6711 -20.6711 -20.6706 -20.6706 -20.6458 -20.6458 -20.6454 -20.6454 -20.6419 -20.6419 -20.6414 -20.6414 -20.5128 -20.5128 -20.5122 -20.5122 -20.5007 -20.5007 -20.5003 -20.5003 -20.4887 -20.4887 -20.4873 -20.4873 -20.4841 -20.4841 -20.4827 -20.4827 -20.4734 -20.4734 -20.4718 -20.4718 -20.4701 -20.4701 -20.4698 -20.4698 -20.4510 -20.4510 -20.4501 -20.4501 -20.4494 -20.4494 -20.4485 -20.4485 -7.2731 -7.2731 -7.2726 -7.2726 -2.5193 -2.5193 -2.5028 -2.5028 -2.1920 -2.1920 -2.1465 -2.1465 -2.0386 -2.0386 -1.9823 -1.9823 0.5955 0.5955 0.6247 0.6247 1.7495 1.7495 2.0035 2.0035 2.0098 2.0098 2.0487 2.0487 2.1586 2.1586 2.2398 2.2398 2.3145 2.3145 2.6333 2.6333 2.7001 2.7001 2.8560 2.8560 5.0860 5.0860 5.3327 5.3327 5.4873 5.4873 5.7057 5.7057 5.8416 5.8416 6.0251 6.0251 6.5360 6.5360 6.6220 6.6220 6.7506 6.7506 6.9012 6.9012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3472-0.1881 ( 24222 PWs) bands (ev): -48.6233 -48.6233 -48.6232 -48.6232 -48.6214 -48.6214 -48.6213 -48.6213 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5956 -48.5956 -20.6808 -20.6808 -20.6803 -20.6803 -20.6712 -20.6712 -20.6700 -20.6700 -20.6454 -20.6454 -20.6451 -20.6451 -20.6430 -20.6430 -20.6422 -20.6422 -20.5124 -20.5124 -20.5116 -20.5116 -20.5004 -20.5004 -20.4993 -20.4993 -20.4886 -20.4886 -20.4872 -20.4872 -20.4847 -20.4847 -20.4830 -20.4830 -20.4738 -20.4738 -20.4727 -20.4727 -20.4707 -20.4707 -20.4699 -20.4699 -20.4514 -20.4514 -20.4504 -20.4504 -20.4492 -20.4492 -20.4483 -20.4483 -7.2779 -7.2779 -7.2331 -7.2331 -2.5893 -2.5893 -2.5324 -2.5324 -2.2720 -2.2720 -2.2121 -2.2121 -2.0884 -2.0884 -2.0330 -2.0330 0.5827 0.5827 1.0725 1.0725 1.6441 1.6441 1.7646 1.7646 1.9169 1.9169 2.1787 2.1787 2.2751 2.2751 2.4632 2.4632 2.6164 2.6164 2.6701 2.6701 2.7610 2.7610 3.0086 3.0086 5.0124 5.0124 5.2216 5.2216 5.4801 5.4801 5.6922 5.6922 5.7930 5.7930 6.1005 6.1005 6.2063 6.2063 6.3635 6.3635 6.5800 6.5800 7.0001 7.0002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3472 0.0480 ( 24247 PWs) bands (ev): -48.6233 -48.6233 -48.6232 -48.6232 -48.6214 -48.6214 -48.6213 -48.6213 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5956 -48.5956 -20.6809 -20.6809 -20.6802 -20.6802 -20.6711 -20.6711 -20.6701 -20.6701 -20.6456 -20.6456 -20.6444 -20.6444 -20.6439 -20.6439 -20.6418 -20.6418 -20.5125 -20.5125 -20.5116 -20.5116 -20.5004 -20.5004 -20.4993 -20.4993 -20.4887 -20.4887 -20.4869 -20.4869 -20.4849 -20.4849 -20.4831 -20.4831 -20.4739 -20.4739 -20.4724 -20.4724 -20.4709 -20.4709 -20.4699 -20.4699 -20.4515 -20.4515 -20.4504 -20.4504 -20.4491 -20.4491 -20.4483 -20.4483 -7.2858 -7.2858 -7.2251 -7.2251 -2.4959 -2.4959 -2.4837 -2.4837 -2.4478 -2.4478 -2.1616 -2.1616 -2.1142 -2.1142 -2.0435 -2.0435 0.5392 0.5392 1.2902 1.2902 1.6149 1.6149 1.6922 1.6922 2.0056 2.0056 2.0463 2.0463 2.1898 2.1898 2.3626 2.3626 2.6575 2.6575 2.7787 2.7787 2.9003 2.9003 2.9151 2.9151 5.2214 5.2214 5.3073 5.3073 5.3318 5.3318 5.5870 5.5870 5.7680 5.7680 5.9481 5.9481 6.2143 6.2143 6.4837 6.4837 6.6060 6.6060 6.9049 6.9049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3472-0.4242 ( 24231 PWs) bands (ev): -48.6233 -48.6233 -48.6232 -48.6232 -48.6214 -48.6214 -48.6213 -48.6213 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5956 -48.5956 -20.6810 -20.6810 -20.6801 -20.6801 -20.6712 -20.6712 -20.6700 -20.6700 -20.6455 -20.6455 -20.6448 -20.6448 -20.6432 -20.6432 -20.6421 -20.6421 -20.5126 -20.5126 -20.5115 -20.5115 -20.5004 -20.5004 -20.4993 -20.4993 -20.4890 -20.4890 -20.4866 -20.4866 -20.4851 -20.4851 -20.4829 -20.4829 -20.4739 -20.4739 -20.4722 -20.4722 -20.4709 -20.4709 -20.4701 -20.4701 -20.4514 -20.4514 -20.4503 -20.4503 -20.4494 -20.4494 -20.4482 -20.4482 -7.2659 -7.2659 -7.2453 -7.2453 -2.6068 -2.6068 -2.5512 -2.5512 -2.2439 -2.2439 -2.1660 -2.1660 -2.1059 -2.1059 -2.0440 -2.0440 0.6813 0.6813 0.9221 0.9221 1.6656 1.6656 1.7421 1.7421 1.8447 1.8447 2.2001 2.2001 2.3180 2.3180 2.4785 2.4785 2.5936 2.5936 2.6463 2.6463 2.8448 2.8448 3.0085 3.0085 4.9819 4.9819 5.2508 5.2508 5.5093 5.5093 5.7263 5.7263 5.8360 5.8360 6.0109 6.0109 6.1718 6.1718 6.4414 6.4414 6.8561 6.8561 6.9435 6.9435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6109 0.0627 ( 24247 PWs) bands (ev): -48.6233 -48.6233 -48.6232 -48.6232 -48.6214 -48.6214 -48.6213 -48.6213 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5956 -48.5956 -20.6810 -20.6810 -20.6802 -20.6802 -20.6709 -20.6709 -20.6698 -20.6698 -20.6446 -20.6446 -20.6441 -20.6441 -20.6440 -20.6440 -20.6436 -20.6436 -20.5126 -20.5126 -20.5117 -20.5117 -20.4997 -20.4997 -20.4987 -20.4987 -20.4889 -20.4889 -20.4870 -20.4870 -20.4851 -20.4851 -20.4838 -20.4838 -20.4736 -20.4736 -20.4724 -20.4724 -20.4711 -20.4711 -20.4699 -20.4699 -20.4517 -20.4517 -20.4507 -20.4507 -20.4489 -20.4489 -20.4480 -20.4480 -7.2611 -7.2611 -7.2243 -7.2243 -2.5684 -2.5684 -2.4763 -2.4763 -2.3933 -2.3933 -2.2960 -2.2960 -2.1710 -2.1710 -2.0469 -2.0469 0.9165 0.9165 0.9889 0.9889 1.5087 1.5087 1.6948 1.6948 1.8354 1.8354 2.1687 2.1687 2.2844 2.2844 2.4229 2.4229 2.5248 2.5248 2.9501 2.9501 2.9679 2.9679 3.2623 3.2623 4.9525 4.9525 5.1839 5.1839 5.7034 5.7034 5.8478 5.8478 5.9878 5.9878 6.0422 6.0422 6.2060 6.2060 6.3640 6.3640 6.7186 6.7186 6.8570 6.8570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6109 0.2988 ( 24253 PWs) bands (ev): -48.6233 -48.6233 -48.6232 -48.6232 -48.6214 -48.6214 -48.6213 -48.6213 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5957 -48.5957 -20.6809 -20.6809 -20.6804 -20.6804 -20.6708 -20.6708 -20.6699 -20.6699 -20.6445 -20.6445 -20.6443 -20.6443 -20.6440 -20.6440 -20.6436 -20.6436 -20.5124 -20.5124 -20.5118 -20.5118 -20.4997 -20.4997 -20.4987 -20.4987 -20.4884 -20.4884 -20.4875 -20.4875 -20.4853 -20.4853 -20.4838 -20.4838 -20.4736 -20.4736 -20.4723 -20.4723 -20.4710 -20.4710 -20.4701 -20.4701 -20.4519 -20.4519 -20.4503 -20.4503 -20.4492 -20.4492 -20.4480 -20.4480 -7.2547 -7.2547 -7.2311 -7.2311 -2.5821 -2.5821 -2.4487 -2.4487 -2.3235 -2.3235 -2.3058 -2.3058 -2.2144 -2.2144 -2.0823 -2.0823 0.7507 0.7507 1.0905 1.0905 1.5409 1.5409 1.6167 1.6167 1.9764 1.9764 2.1259 2.1259 2.3259 2.3259 2.4475 2.4475 2.5626 2.5626 2.9113 2.9113 3.1321 3.1321 3.2123 3.2123 4.9170 4.9170 5.1012 5.1012 5.3397 5.3397 5.8122 5.8122 5.9625 5.9625 6.2143 6.2143 6.2496 6.2496 6.3326 6.3326 6.5126 6.5126 6.8879 6.8879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6109-0.1734 ( 24254 PWs) bands (ev): -48.6233 -48.6233 -48.6232 -48.6232 -48.6214 -48.6214 -48.6213 -48.6213 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5956 -48.5956 -20.6810 -20.6810 -20.6802 -20.6802 -20.6709 -20.6709 -20.6698 -20.6698 -20.6446 -20.6446 -20.6442 -20.6442 -20.6440 -20.6440 -20.6436 -20.6436 -20.5126 -20.5126 -20.5116 -20.5116 -20.4997 -20.4997 -20.4987 -20.4987 -20.4889 -20.4889 -20.4867 -20.4867 -20.4856 -20.4856 -20.4837 -20.4837 -20.4737 -20.4737 -20.4722 -20.4722 -20.4711 -20.4711 -20.4700 -20.4700 -20.4516 -20.4516 -20.4508 -20.4508 -20.4488 -20.4488 -20.4481 -20.4481 -7.2590 -7.2590 -7.2266 -7.2266 -2.5975 -2.5975 -2.5053 -2.5053 -2.3714 -2.3714 -2.2418 -2.2418 -2.1323 -2.1323 -2.0896 -2.0896 0.8341 0.8341 0.9664 0.9664 1.5656 1.5656 1.6425 1.6425 1.7329 1.7329 2.1841 2.1841 2.3870 2.3870 2.4415 2.4415 2.6794 2.6794 2.8758 2.8758 3.1469 3.1469 3.2308 3.2308 5.0314 5.0314 5.1539 5.1539 5.2793 5.2793 5.5994 5.5994 5.9462 5.9462 6.0944 6.0944 6.2869 6.2869 6.4363 6.4363 6.6331 6.6331 7.0800 7.0800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3714-0.0000 ( 24252 PWs) bands (ev): -48.6234 -48.6234 -48.6233 -48.6233 -48.6213 -48.6213 -48.6212 -48.6212 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5957 -48.5957 -20.6815 -20.6815 -20.6808 -20.6808 -20.6706 -20.6706 -20.6704 -20.6704 -20.6452 -20.6452 -20.6445 -20.6445 -20.6439 -20.6439 -20.6421 -20.6421 -20.5130 -20.5130 -20.5122 -20.5122 -20.4999 -20.4999 -20.4992 -20.4992 -20.4890 -20.4890 -20.4869 -20.4869 -20.4849 -20.4849 -20.4840 -20.4840 -20.4727 -20.4727 -20.4717 -20.4717 -20.4712 -20.4712 -20.4694 -20.4694 -20.4515 -20.4515 -20.4506 -20.4506 -20.4486 -20.4486 -20.4482 -20.4482 -7.2890 -7.2890 -7.2148 -7.2148 -2.4881 -2.4881 -2.4090 -2.4090 -2.3819 -2.3819 -2.2914 -2.2914 -2.1782 -2.1782 -2.0052 -2.0052 0.5958 0.5958 1.1960 1.1960 1.3997 1.3997 1.6974 1.6974 1.8136 1.8136 2.0123 2.0123 2.1675 2.1675 2.3705 2.3705 2.3812 2.3812 2.8568 2.8568 3.1997 3.1997 3.2962 3.2962 5.1295 5.1295 5.5008 5.5008 5.5063 5.5063 5.7291 5.7291 5.8805 5.8805 6.0090 6.0090 6.5498 6.5498 6.7225 6.7225 6.7565 6.7565 6.8732 6.8734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3714 0.2361 ( 24204 PWs) bands (ev): -48.6233 -48.6233 -48.6233 -48.6233 -48.6213 -48.6213 -48.6213 -48.6213 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5957 -48.5957 -20.6813 -20.6813 -20.6810 -20.6810 -20.6705 -20.6705 -20.6704 -20.6704 -20.6451 -20.6451 -20.6447 -20.6447 -20.6433 -20.6433 -20.6425 -20.6425 -20.5128 -20.5128 -20.5124 -20.5124 -20.4997 -20.4997 -20.4994 -20.4994 -20.4885 -20.4885 -20.4874 -20.4874 -20.4848 -20.4848 -20.4838 -20.4838 -20.4724 -20.4724 -20.4717 -20.4717 -20.4711 -20.4711 -20.4695 -20.4695 -20.4516 -20.4516 -20.4503 -20.4503 -20.4490 -20.4490 -20.4479 -20.4479 -7.2708 -7.2708 -7.2338 -7.2338 -2.4961 -2.4961 -2.4736 -2.4736 -2.3412 -2.3412 -2.2045 -2.2045 -2.1530 -2.1530 -2.0753 -2.0753 0.6573 0.6573 0.8966 0.8966 1.5366 1.5366 1.7089 1.7089 1.7901 1.7901 1.9770 1.9770 2.2269 2.2269 2.3506 2.3506 2.6004 2.6004 2.9109 2.9109 3.2030 3.2030 3.2668 3.2668 4.9618 4.9618 5.1106 5.1106 5.6070 5.6070 5.7499 5.7499 6.0286 6.0286 6.2336 6.2336 6.2671 6.2671 6.4805 6.4805 6.7591 6.7591 7.0102 7.0102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3714-0.2361 ( 24204 PWs) bands (ev): -48.6233 -48.6233 -48.6233 -48.6233 -48.6213 -48.6213 -48.6213 -48.6213 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5957 -48.5957 -20.6813 -20.6813 -20.6810 -20.6810 -20.6705 -20.6705 -20.6704 -20.6704 -20.6451 -20.6451 -20.6447 -20.6447 -20.6433 -20.6433 -20.6425 -20.6425 -20.5128 -20.5128 -20.5124 -20.5124 -20.4997 -20.4997 -20.4994 -20.4994 -20.4885 -20.4885 -20.4874 -20.4874 -20.4848 -20.4848 -20.4838 -20.4838 -20.4724 -20.4724 -20.4717 -20.4717 -20.4711 -20.4711 -20.4695 -20.4695 -20.4516 -20.4516 -20.4503 -20.4503 -20.4490 -20.4490 -20.4479 -20.4479 -7.2708 -7.2708 -7.2338 -7.2338 -2.4961 -2.4961 -2.4736 -2.4736 -2.3412 -2.3412 -2.2046 -2.2046 -2.1530 -2.1530 -2.0753 -2.0753 0.6574 0.6574 0.8966 0.8966 1.5366 1.5366 1.7088 1.7088 1.7901 1.7901 1.9770 1.9770 2.2269 2.2269 2.3506 2.3506 2.6004 2.6004 2.9109 2.9109 3.2030 3.2030 3.2668 3.2668 4.9618 4.9618 5.1106 5.1106 5.6070 5.6070 5.7499 5.7499 6.0286 6.0286 6.2336 6.2336 6.2671 6.2671 6.4805 6.4805 6.7591 6.7591 7.0102 7.0102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2637-0.1254 ( 24227 PWs) bands (ev): -48.6233 -48.6233 -48.6232 -48.6232 -48.6214 -48.6214 -48.6212 -48.6212 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5957 -48.5957 -20.6813 -20.6813 -20.6805 -20.6805 -20.6712 -20.6712 -20.6697 -20.6697 -20.6450 -20.6450 -20.6443 -20.6443 -20.6439 -20.6439 -20.6427 -20.6427 -20.5129 -20.5129 -20.5119 -20.5119 -20.5002 -20.5002 -20.4987 -20.4987 -20.4887 -20.4887 -20.4873 -20.4873 -20.4851 -20.4851 -20.4835 -20.4835 -20.4733 -20.4733 -20.4725 -20.4725 -20.4704 -20.4704 -20.4696 -20.4696 -20.4517 -20.4517 -20.4502 -20.4502 -20.4492 -20.4492 -20.4480 -20.4480 -7.2737 -7.2737 -7.2235 -7.2235 -2.5416 -2.5416 -2.4580 -2.4580 -2.3153 -2.3153 -2.2524 -2.2524 -2.1524 -2.1524 -2.1117 -2.1117 0.6135 0.6135 1.1118 1.1118 1.4382 1.4382 1.7066 1.7066 1.9147 1.9147 2.1194 2.1194 2.2516 2.2516 2.3930 2.3930 2.5863 2.5863 2.7999 2.7999 3.1610 3.1610 3.2165 3.2165 4.8108 4.8108 5.0737 5.0737 5.6646 5.6646 5.6849 5.6849 5.8397 5.8397 6.2754 6.2754 6.3780 6.3780 6.5397 6.5397 6.8135 6.8135 7.0196 7.0196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2637 0.1107 ( 24195 PWs) bands (ev): -48.6233 -48.6233 -48.6232 -48.6232 -48.6214 -48.6214 -48.6212 -48.6212 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5957 -48.5957 -20.6814 -20.6814 -20.6804 -20.6804 -20.6712 -20.6712 -20.6697 -20.6697 -20.6448 -20.6448 -20.6446 -20.6446 -20.6438 -20.6438 -20.6426 -20.6426 -20.5130 -20.5130 -20.5118 -20.5118 -20.5002 -20.5002 -20.4986 -20.4986 -20.4890 -20.4890 -20.4864 -20.4864 -20.4857 -20.4857 -20.4833 -20.4833 -20.4735 -20.4735 -20.4723 -20.4723 -20.4704 -20.4704 -20.4696 -20.4696 -20.4514 -20.4514 -20.4507 -20.4507 -20.4486 -20.4486 -20.4482 -20.4482 -7.2763 -7.2763 -7.2207 -7.2207 -2.5831 -2.5831 -2.4802 -2.4802 -2.3506 -2.3506 -2.2089 -2.2089 -2.1129 -2.1129 -2.0642 -2.0642 0.5570 0.5570 1.0303 1.0303 1.5389 1.5389 1.6357 1.6357 1.7476 1.7476 2.1437 2.1437 2.2628 2.2628 2.3831 2.3831 2.7891 2.7891 2.9717 2.9717 3.1391 3.1391 3.2981 3.2981 4.9165 4.9165 5.0565 5.0565 5.1516 5.1516 5.5219 5.5219 5.8671 5.8671 6.0428 6.0428 6.6189 6.6189 6.7893 6.7893 6.8127 6.8127 7.0059 7.0059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2637-0.3615 ( 24214 PWs) bands (ev): -48.6233 -48.6233 -48.6232 -48.6232 -48.6214 -48.6214 -48.6212 -48.6212 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5957 -48.5957 -20.6814 -20.6814 -20.6805 -20.6805 -20.6712 -20.6712 -20.6697 -20.6697 -20.6449 -20.6449 -20.6445 -20.6445 -20.6433 -20.6433 -20.6431 -20.6431 -20.5130 -20.5130 -20.5119 -20.5119 -20.5002 -20.5002 -20.4987 -20.4987 -20.4889 -20.4889 -20.4869 -20.4869 -20.4854 -20.4854 -20.4833 -20.4833 -20.4734 -20.4734 -20.4724 -20.4724 -20.4704 -20.4704 -20.4697 -20.4697 -20.4515 -20.4515 -20.4505 -20.4505 -20.4489 -20.4489 -20.4480 -20.4480 -7.2607 -7.2607 -7.2367 -7.2367 -2.6238 -2.6238 -2.4244 -2.4244 -2.3045 -2.3045 -2.2224 -2.2224 -2.1361 -2.1361 -2.0924 -2.0924 0.6475 0.6475 0.9310 0.9310 1.5066 1.5066 1.5379 1.5379 1.8400 1.8400 2.1392 2.1392 2.3569 2.3569 2.5096 2.5096 2.7159 2.7159 2.8744 2.8744 3.1551 3.1551 3.2724 3.2724 4.6997 4.6997 4.9027 4.9027 5.4892 5.4892 5.7691 5.7691 5.9440 5.9440 6.1033 6.1033 6.4063 6.4063 6.6131 6.6131 6.7632 6.7632 6.8966 6.8966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0241-0.1881 ( 24222 PWs) bands (ev): -48.6233 -48.6233 -48.6232 -48.6232 -48.6214 -48.6214 -48.6213 -48.6213 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5956 -48.5956 -20.6808 -20.6808 -20.6803 -20.6803 -20.6712 -20.6712 -20.6700 -20.6700 -20.6454 -20.6454 -20.6451 -20.6451 -20.6430 -20.6430 -20.6422 -20.6422 -20.5124 -20.5124 -20.5116 -20.5116 -20.5004 -20.5004 -20.4993 -20.4993 -20.4886 -20.4886 -20.4872 -20.4872 -20.4847 -20.4847 -20.4830 -20.4830 -20.4737 -20.4737 -20.4727 -20.4727 -20.4707 -20.4707 -20.4700 -20.4700 -20.4514 -20.4514 -20.4504 -20.4504 -20.4492 -20.4492 -20.4483 -20.4483 -7.2779 -7.2779 -7.2331 -7.2331 -2.5893 -2.5893 -2.5324 -2.5324 -2.2720 -2.2720 -2.2121 -2.2121 -2.0884 -2.0884 -2.0330 -2.0330 0.5827 0.5827 1.0725 1.0725 1.6441 1.6441 1.7646 1.7646 1.9169 1.9169 2.1787 2.1787 2.2751 2.2751 2.4632 2.4632 2.6164 2.6164 2.6701 2.6701 2.7610 2.7610 3.0086 3.0086 5.0124 5.0124 5.2216 5.2216 5.4801 5.4801 5.6922 5.6922 5.7930 5.7930 6.1006 6.1006 6.2063 6.2063 6.3635 6.3635 6.5800 6.5800 7.0001 7.0001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0241 0.0480 ( 24247 PWs) bands (ev): -48.6233 -48.6233 -48.6232 -48.6232 -48.6214 -48.6214 -48.6213 -48.6213 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5957 -48.5957 -20.6809 -20.6809 -20.6802 -20.6802 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0241-0.4242 ( 24231 PWs) bands (ev): -48.6233 -48.6233 -48.6232 -48.6232 -48.6214 -48.6214 -48.6213 -48.6213 -48.5958 -48.5958 -48.5957 -48.5957 -48.5957 -48.5957 -48.5956 -48.5956 -20.6810 -20.6810 -20.6801 -20.6801 -20.6712 -20.6712 -20.6700 -20.6700 -20.6455 -20.6455 -20.6448 -20.6448 -20.6432 -20.6432 -20.6422 -20.6422 -20.5126 -20.5126 -20.5115 -20.5115 -20.5004 -20.5004 -20.4993 -20.4993 -20.4890 -20.4890 -20.4866 -20.4866 -20.4851 -20.4851 -20.4829 -20.4829 -20.4739 -20.4739 -20.4722 -20.4722 -20.4709 -20.4709 -20.4701 -20.4701 -20.4514 -20.4514 -20.4503 -20.4503 -20.4494 -20.4494 -20.4482 -20.4482 -7.2659 -7.2659 -7.2453 -7.2453 -2.6068 -2.6068 -2.5512 -2.5512 -2.2439 -2.2439 -2.1660 -2.1660 -2.1059 -2.1059 -2.0440 -2.0440 0.6813 0.6813 0.9221 0.9221 1.6656 1.6656 1.7421 1.7421 1.8447 1.8447 2.2001 2.2001 2.3180 2.3180 2.4785 2.4785 2.5936 2.5936 2.6463 2.6463 2.8448 2.8448 3.0085 3.0085 4.9819 4.9819 5.2508 5.2508 5.5093 5.5093 5.7263 5.7263 5.8360 5.8360 6.0109 6.0109 6.1718 6.1718 6.4414 6.4414 6.8561 6.8561 6.9435 6.9435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2154-0.2508 ( 24258 PWs) bands (ev): -48.6232 -48.6232 -48.6232 -48.6232 -48.6214 -48.6214 -48.6213 -48.6213 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5956 -48.5956 -20.6803 -20.6803 -20.6796 -20.6796 -20.6712 -20.6712 -20.6702 -20.6702 -20.6456 -20.6456 -20.6450 -20.6450 -20.6429 -20.6429 -20.6426 -20.6426 -20.5119 -20.5119 -20.5109 -20.5109 -20.5005 -20.5005 -20.4996 -20.4996 -20.4885 -20.4885 -20.4865 -20.4865 -20.4849 -20.4849 -20.4829 -20.4829 -20.4742 -20.4742 -20.4730 -20.4730 -20.4714 -20.4714 -20.4707 -20.4707 -20.4513 -20.4513 -20.4503 -20.4503 -20.4497 -20.4497 -20.4485 -20.4485 -7.2667 -7.2667 -7.2410 -7.2410 -2.6854 -2.6854 -2.6688 -2.6688 -2.1804 -2.1804 -2.1174 -2.1174 -2.0462 -2.0462 -2.0360 -2.0360 0.6204 0.6204 0.8056 0.8056 1.8777 1.8777 2.0055 2.0055 2.1152 2.1152 2.2231 2.2231 2.2649 2.2649 2.4158 2.4158 2.4391 2.4391 2.7054 2.7054 2.7414 2.7414 3.1944 3.1944 4.7498 4.7498 4.8280 4.8280 5.2760 5.2760 5.6907 5.6907 5.7470 5.7470 5.8336 5.8336 6.1749 6.1749 6.6210 6.6210 6.7375 6.7375 7.0098 7.0099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2154-0.0147 ( 24224 PWs) bands (ev): -48.6232 -48.6232 -48.6232 -48.6232 -48.6213 -48.6213 -48.6213 -48.6213 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5957 -48.5957 -20.6800 -20.6800 -20.6799 -20.6799 -20.6708 -20.6708 -20.6705 -20.6705 -20.6455 -20.6455 -20.6450 -20.6450 -20.6432 -20.6432 -20.6422 -20.6422 -20.5116 -20.5116 -20.5112 -20.5112 -20.5002 -20.5002 -20.4998 -20.4998 -20.4879 -20.4879 -20.4873 -20.4873 -20.4842 -20.4842 -20.4835 -20.4835 -20.4738 -20.4738 -20.4733 -20.4733 -20.4713 -20.4713 -20.4706 -20.4706 -20.4512 -20.4512 -20.4508 -20.4508 -20.4490 -20.4490 -20.4487 -20.4487 -7.2736 -7.2736 -7.2346 -7.2346 -2.5649 -2.5649 -2.5541 -2.5541 -2.4015 -2.4015 -2.1564 -2.1564 -2.0756 -2.0756 -2.0657 -2.0657 0.7092 0.7092 1.1421 1.1421 1.8598 1.8598 1.8723 1.8723 1.9461 1.9461 1.9524 1.9524 2.3388 2.3388 2.5752 2.5752 2.6401 2.6401 2.7047 2.7047 2.7333 2.7333 2.8208 2.8208 4.9588 4.9588 5.0773 5.0773 5.4195 5.4195 5.4891 5.4891 5.8349 5.8349 5.9165 5.9165 6.1020 6.1020 6.3933 6.3933 6.6967 6.6967 7.0110 7.0111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2154-0.4869 ( 24239 PWs) bands (ev): -48.6233 -48.6233 -48.6232 -48.6232 -48.6214 -48.6214 -48.6213 -48.6213 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5956 -48.5956 -20.6803 -20.6803 -20.6796 -20.6796 -20.6710 -20.6710 -20.6703 -20.6703 -20.6457 -20.6457 -20.6444 -20.6444 -20.6438 -20.6438 -20.6421 -20.6421 -20.5118 -20.5118 -20.5109 -20.5109 -20.5004 -20.5004 -20.4997 -20.4997 -20.4886 -20.4886 -20.4864 -20.4864 -20.4848 -20.4848 -20.4832 -20.4832 -20.4742 -20.4742 -20.4726 -20.4726 -20.4712 -20.4712 -20.4710 -20.4710 -20.4513 -20.4513 -20.4505 -20.4505 -20.4495 -20.4495 -20.4485 -20.4485 -7.2607 -7.2607 -7.2474 -7.2474 -2.6723 -2.6723 -2.5981 -2.5981 -2.2212 -2.2212 -2.1365 -2.1365 -2.1048 -2.1048 -2.0447 -2.0447 0.7041 0.7041 0.9354 0.9354 1.8305 1.8305 1.8841 1.8841 1.9748 1.9748 2.3315 2.3315 2.3460 2.3460 2.4282 2.4282 2.4661 2.4661 2.5826 2.5826 2.7567 2.7567 3.0595 3.0595 4.8186 4.8186 4.9500 4.9500 5.4960 5.4960 5.5851 5.5851 5.8255 5.8255 5.8677 5.8677 6.2800 6.2800 6.5950 6.5950 6.6590 6.6590 7.0192 7.0192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7427-0.0000 ( 24218 PWs) bands (ev): -48.6232 -48.6232 -48.6232 -48.6232 -48.6214 -48.6214 -48.6213 -48.6213 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5956 -48.5956 -20.6804 -20.6804 -20.6796 -20.6796 -20.6710 -20.6710 -20.6700 -20.6700 -20.6452 -20.6452 -20.6444 -20.6444 -20.6438 -20.6438 -20.6429 -20.6429 -20.5120 -20.5120 -20.5109 -20.5109 -20.5000 -20.5000 -20.4992 -20.4992 -20.4887 -20.4887 -20.4864 -20.4864 -20.4852 -20.4852 -20.4833 -20.4833 -20.4742 -20.4742 -20.4726 -20.4726 -20.4715 -20.4715 -20.4706 -20.4706 -20.4515 -20.4515 -20.4505 -20.4505 -20.4494 -20.4494 -20.4483 -20.4483 -7.2557 -7.2557 -7.2363 -7.2363 -2.6793 -2.6793 -2.6306 -2.6306 -2.2961 -2.2961 -2.1743 -2.1743 -2.0708 -2.0708 -2.0382 -2.0382 0.6946 0.6946 0.9954 0.9954 1.6468 1.6468 1.9631 1.9631 2.1463 2.1463 2.2563 2.2563 2.4083 2.4083 2.4391 2.4391 2.4667 2.4667 2.5988 2.5988 2.7338 2.7338 3.2204 3.2204 4.8020 4.8020 4.9666 4.9666 5.4406 5.4406 5.5965 5.5965 6.0119 6.0119 6.1570 6.1570 6.2277 6.2277 6.2380 6.2380 6.7770 6.7770 6.8850 6.8850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7427 0.2361 ( 24242 PWs) bands (ev): -48.6232 -48.6232 -48.6232 -48.6232 -48.6214 -48.6214 -48.6213 -48.6213 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5956 -48.5956 -20.6802 -20.6802 -20.6798 -20.6798 -20.6707 -20.6707 -20.6702 -20.6702 -20.6451 -20.6451 -20.6448 -20.6448 -20.6434 -20.6434 -20.6430 -20.6430 -20.5117 -20.5117 -20.5112 -20.5112 -20.4999 -20.4999 -20.4994 -20.4994 -20.4882 -20.4882 -20.4871 -20.4871 -20.4848 -20.4848 -20.4837 -20.4837 -20.4741 -20.4741 -20.4728 -20.4728 -20.4713 -20.4713 -20.4708 -20.4708 -20.4516 -20.4516 -20.4506 -20.4506 -20.4492 -20.4492 -20.4484 -20.4484 -7.2511 -7.2511 -7.2414 -7.2414 -2.6022 -2.6022 -2.5746 -2.5746 -2.2726 -2.2726 -2.2251 -2.2251 -2.1978 -2.1978 -2.0809 -2.0809 0.8977 0.8977 1.1032 1.1032 1.6260 1.6260 1.7262 1.7262 2.1108 2.1108 2.2317 2.2317 2.2455 2.2455 2.4480 2.4480 2.6389 2.6389 2.6879 2.6879 2.8134 2.8134 3.0289 3.0289 5.0654 5.0654 5.1421 5.1421 5.4240 5.4240 5.6930 5.6930 5.7518 5.7518 5.7832 5.7832 6.1493 6.1493 6.4659 6.4659 6.6283 6.6283 6.8207 6.8207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7427-0.2361 ( 24242 PWs) bands (ev): -48.6232 -48.6232 -48.6232 -48.6232 -48.6214 -48.6214 -48.6213 -48.6213 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5956 -48.5956 -20.6802 -20.6802 -20.6798 -20.6798 -20.6707 -20.6707 -20.6702 -20.6702 -20.6451 -20.6451 -20.6448 -20.6448 -20.6434 -20.6434 -20.6430 -20.6430 -20.5117 -20.5117 -20.5112 -20.5112 -20.4999 -20.4999 -20.4994 -20.4994 -20.4882 -20.4882 -20.4871 -20.4871 -20.4848 -20.4848 -20.4837 -20.4837 -20.4741 -20.4741 -20.4728 -20.4728 -20.4713 -20.4713 -20.4708 -20.4708 -20.4516 -20.4516 -20.4506 -20.4506 -20.4492 -20.4492 -20.4484 -20.4484 -7.2511 -7.2511 -7.2414 -7.2414 -2.6022 -2.6022 -2.5746 -2.5746 -2.2726 -2.2726 -2.2251 -2.2251 -2.1978 -2.1978 -2.0809 -2.0809 0.8977 0.8977 1.1032 1.1032 1.6260 1.6260 1.7262 1.7262 2.1108 2.1108 2.2317 2.2317 2.2455 2.2455 2.4480 2.4480 2.6389 2.6389 2.6879 2.6879 2.8134 2.8134 3.0289 3.0289 5.0654 5.0654 5.1421 5.1421 5.4239 5.4239 5.6930 5.6930 5.7518 5.7518 5.7832 5.7832 6.1493 6.1493 6.4659 6.4659 6.6283 6.6283 6.8207 6.8207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5032-0.0627 ( 24247 PWs) bands (ev): -48.6233 -48.6233 -48.6232 -48.6232 -48.6214 -48.6214 -48.6213 -48.6213 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5957 -48.5957 -20.6810 -20.6810 -20.6802 -20.6802 -20.6709 -20.6709 -20.6698 -20.6698 -20.6446 -20.6446 -20.6441 -20.6441 -20.6440 -20.6440 -20.6437 -20.6437 -20.5126 -20.5126 -20.5117 -20.5117 -20.4997 -20.4997 -20.4987 -20.4987 -20.4889 -20.4889 -20.4870 -20.4870 -20.4852 -20.4852 -20.4838 -20.4838 -20.4735 -20.4735 -20.4723 -20.4723 -20.4711 -20.4711 -20.4699 -20.4699 -20.4517 -20.4517 -20.4507 -20.4507 -20.4489 -20.4489 -20.4481 -20.4481 -7.2611 -7.2611 -7.2243 -7.2243 -2.5684 -2.5684 -2.4763 -2.4763 -2.3933 -2.3933 -2.2960 -2.2960 -2.1710 -2.1710 -2.0469 -2.0469 0.9165 0.9165 0.9889 0.9889 1.5087 1.5087 1.6948 1.6948 1.8354 1.8354 2.1687 2.1687 2.2844 2.2844 2.4229 2.4229 2.5248 2.5248 2.9501 2.9501 2.9679 2.9679 3.2623 3.2623 4.9525 4.9525 5.1839 5.1839 5.7034 5.7034 5.8478 5.8478 5.9879 5.9879 6.0422 6.0422 6.2060 6.2060 6.3640 6.3640 6.7186 6.7186 6.8570 6.8570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5032 0.1734 ( 24254 PWs) bands (ev): -48.6233 -48.6233 -48.6232 -48.6232 -48.6214 -48.6214 -48.6213 -48.6213 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5957 -48.5957 -20.6810 -20.6810 -20.6802 -20.6802 -20.6709 -20.6709 -20.6698 -20.6698 -20.6446 -20.6446 -20.6442 -20.6442 -20.6440 -20.6440 -20.6436 -20.6436 -20.5126 -20.5126 -20.5116 -20.5116 -20.4997 -20.4997 -20.4987 -20.4987 -20.4889 -20.4889 -20.4867 -20.4867 -20.4856 -20.4856 -20.4837 -20.4837 -20.4736 -20.4736 -20.4722 -20.4722 -20.4711 -20.4711 -20.4700 -20.4700 -20.4516 -20.4516 -20.4508 -20.4508 -20.4488 -20.4488 -20.4481 -20.4481 -7.2590 -7.2590 -7.2266 -7.2266 -2.5976 -2.5976 -2.5053 -2.5053 -2.3714 -2.3714 -2.2418 -2.2418 -2.1323 -2.1323 -2.0896 -2.0896 0.8341 0.8341 0.9665 0.9665 1.5656 1.5656 1.6425 1.6425 1.7329 1.7329 2.1841 2.1841 2.3870 2.3870 2.4415 2.4415 2.6793 2.6793 2.8758 2.8758 3.1469 3.1469 3.2308 3.2308 5.0314 5.0314 5.1539 5.1539 5.2793 5.2793 5.5994 5.5994 5.9462 5.9462 6.0944 6.0944 6.2869 6.2869 6.4363 6.4363 6.6331 6.6331 7.0800 7.0800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5032-0.2988 ( 24253 PWs) bands (ev): -48.6233 -48.6233 -48.6232 -48.6232 -48.6214 -48.6214 -48.6213 -48.6213 -48.5958 -48.5958 -48.5958 -48.5958 -48.5957 -48.5957 -48.5957 -48.5957 -20.6809 -20.6809 -20.6804 -20.6804 -20.6708 -20.6708 -20.6699 -20.6699 -20.6445 -20.6445 -20.6443 -20.6443 -20.6440 -20.6440 -20.6436 -20.6436 -20.5124 -20.5124 -20.5118 -20.5118 -20.4997 -20.4997 -20.4987 -20.4987 -20.4884 -20.4884 -20.4875 -20.4875 -20.4853 -20.4853 -20.4838 -20.4838 -20.4736 -20.4736 -20.4723 -20.4723 -20.4710 -20.4710 -20.4701 -20.4701 -20.4519 -20.4519 -20.4503 -20.4503 -20.4492 -20.4492 -20.4480 -20.4480 -7.2547 -7.2547 -7.2311 -7.2311 -2.5821 -2.5821 -2.4487 -2.4487 -2.3235 -2.3235 -2.3058 -2.3058 -2.2144 -2.2144 -2.0823 -2.0823 0.7507 0.7507 1.0905 1.0905 1.5409 1.5409 1.6167 1.6167 1.9764 1.9764 2.1259 2.1259 2.3259 2.3259 2.4475 2.4475 2.5626 2.5626 2.9113 2.9113 3.1321 3.1321 3.2123 3.2123 4.9170 4.9170 5.1012 5.1012 5.3397 5.3397 5.8122 5.8122 5.9625 5.9625 6.2143 6.2143 6.2496 6.2496 6.3326 6.3326 6.5126 6.5126 6.8879 6.8879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.7470 ev ! total energy = -869.96339980 Ry Harris-Foulkes estimate = -869.96339980 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -688.72654356 Ry hartree contribution = 369.12984333 Ry xc contribution = -167.31700890 Ry ewald contribution = -383.04969067 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file NaSi.save init_run : 14.54s CPU 17.03s WALL ( 1 calls) electrons : 468.02s CPU 471.94s WALL ( 1 calls) Called by init_run: wfcinit : 13.94s CPU 16.33s WALL ( 1 calls) potinit : 0.10s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 409.37s CPU 412.09s WALL ( 11 calls) sum_band : 56.87s CPU 57.72s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.12s WALL ( 11 calls) newd : 1.47s CPU 1.82s WALL ( 11 calls) mix_rho : 0.12s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.14s CPU 1.07s WALL ( 874 calls) cegterg : 391.68s CPU 394.17s WALL ( 418 calls) Called by sum_band: sum_band:bec : 4.56s CPU 4.55s WALL ( 418 calls) addusdens : 0.65s CPU 0.95s WALL ( 11 calls) Called by *egterg: h_psi : 264.25s CPU 266.76s WALL ( 1822 calls) s_psi : 33.58s CPU 33.61s WALL ( 1822 calls) g_psi : 0.34s CPU 0.35s WALL ( 1366 calls) cdiaghg : 64.28s CPU 64.54s WALL ( 1746 calls) cegterg:over : 15.52s CPU 15.57s WALL ( 1366 calls) cegterg:upda : 11.21s CPU 11.15s WALL ( 1366 calls) cegterg:last : 4.48s CPU 4.43s WALL ( 418 calls) cdiaghg:chol : 2.40s CPU 2.45s WALL ( 1746 calls) cdiaghg:inve : 1.85s CPU 1.87s WALL ( 1746 calls) cdiaghg:para : 4.48s CPU 4.51s WALL ( 3492 calls) Called by h_psi: h_psi:vloc : 227.88s CPU 230.29s WALL ( 1822 calls) h_psi:vnl : 35.66s CPU 35.75s WALL ( 1822 calls) add_vuspsi : 18.17s CPU 18.11s WALL ( 1822 calls) General routines calbec : 23.84s CPU 24.00s WALL ( 2240 calls) fft : 0.46s CPU 0.46s WALL ( 335 calls) ffts : 0.08s CPU 0.10s WALL ( 88 calls) fftw : 260.87s CPU 263.73s WALL ( 650704 calls) interpolate : 0.22s CPU 0.24s WALL ( 88 calls) Parallel routines fft_scatter : 155.68s CPU 157.40s WALL ( 651127 calls) PWSCF : 8m28.92s CPU 8m40.72s WALL This run was terminated on: 8: 0:52 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=