Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 8:24 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 102 30 8 7882 1265 196 Max 103 31 9 7891 1295 203 Sum 3699 1105 317 283909 46051 7189 bravais-lattice index = 14 lattice parameter (alat) = 6.1416 a.u. unit-cell volume = 1023.9212 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.141609 celldm(2)= 1.907692 celldm(3)= 2.316923 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.907692 0.000000 ) a(3) = ( 0.000000 0.000000 2.316923 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.524194 -0.000000 ) b(3) = ( 0.000000 0.000000 0.431607 ) PseudoPot. # 1 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 V 13.00 50.94150 V( 1.00) P 5.00 30.97380 P( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9538462 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1584615 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.9538462 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1584615 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.9538462 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1584615 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9538462 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1584615 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.1438690), wk = 0.0238095 k( 3) = ( 0.0000000 0.1310484 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.1310484 0.1438690), wk = 0.0476190 k( 5) = ( 0.0000000 -0.2620968 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.2620968 0.1438690), wk = 0.0238095 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 0.1438690), wk = 0.0476190 k( 9) = ( 0.1428571 0.1310484 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.1310484 0.1438690), wk = 0.0952381 k( 11) = ( 0.1428571 -0.2620968 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.2620968 0.1438690), wk = 0.0476190 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 -0.0000000 0.1438690), wk = 0.0476190 k( 15) = ( 0.2857143 0.1310484 -0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.1310484 0.1438690), wk = 0.0952381 k( 17) = ( 0.2857143 -0.2620968 -0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.2620968 0.1438690), wk = 0.0476190 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 -0.0000000 0.1438690), wk = 0.0476190 k( 21) = ( 0.4285714 0.1310484 -0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.1310484 0.1438690), wk = 0.0952381 k( 23) = ( 0.4285714 -0.2620968 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.2620968 0.1438690), wk = 0.0476190 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0238095 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0476190 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0238095 k( 7) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0476190 k( 9) = ( 0.1428571 0.2500000 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.2500000 0.3333333), wk = 0.0952381 k( 11) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0476190 k( 13) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0476190 k( 15) = ( 0.2857143 0.2500000 -0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.2500000 0.3333333), wk = 0.0952381 k( 17) = ( 0.2857143 -0.5000000 -0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0476190 k( 19) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0476190 k( 21) = ( 0.4285714 0.2500000 -0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.2500000 0.3333333), wk = 0.0952381 k( 23) = ( 0.4285714 -0.5000000 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0476190 Dense grid: 283909 G-vectors FFT dimensions: ( 50, 96, 120) Smooth grid: 46051 G-vectors FFT dimensions: ( 27, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 332, 148) NL pseudopotentials 1.03 Mb ( 166, 408) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.06 Mb ( 7891) G-vector shells 0.03 Mb ( 3934) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.00 Mb ( 332, 592) Each subspace H/S matrix 0.33 Mb ( 148, 148) Each matrix 1.84 Mb ( 408, 2, 148) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 123.99209, renormalised to 124.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 49.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 19.2 secs total energy = -1220.06598569 Ry Harris-Foulkes estimate = -1221.28890800 Ry estimated scf accuracy < 1.49398915 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 4.8 total cpu time spent up to now is 44.1 secs total energy = -1215.64027143 Ry Harris-Foulkes estimate = -1228.26200673 Ry estimated scf accuracy < 88.66547627 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 6.1 total cpu time spent up to now is 72.4 secs total energy = -1221.13963867 Ry Harris-Foulkes estimate = -1221.20260873 Ry estimated scf accuracy < 0.48442224 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-04, avg # of iterations = 2.3 total cpu time spent up to now is 83.2 secs total energy = -1221.15891945 Ry Harris-Foulkes estimate = -1221.17742377 Ry estimated scf accuracy < 0.06266948 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-05, avg # of iterations = 6.8 total cpu time spent up to now is 105.6 secs total energy = -1221.17159608 Ry Harris-Foulkes estimate = -1221.17818978 Ry estimated scf accuracy < 0.03166953 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-05, avg # of iterations = 2.6 total cpu time spent up to now is 116.9 secs total energy = -1221.17428499 Ry Harris-Foulkes estimate = -1221.17435947 Ry estimated scf accuracy < 0.00044975 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-07, avg # of iterations = 5.9 total cpu time spent up to now is 143.0 secs total energy = -1221.17479123 Ry Harris-Foulkes estimate = -1221.17553021 Ry estimated scf accuracy < 0.00507837 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-07, avg # of iterations = 5.0 total cpu time spent up to now is 161.1 secs total energy = -1221.17506590 Ry Harris-Foulkes estimate = -1221.17508888 Ry estimated scf accuracy < 0.00006227 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-08, avg # of iterations = 3.2 total cpu time spent up to now is 175.0 secs total energy = -1221.17507769 Ry Harris-Foulkes estimate = -1221.17507795 Ry estimated scf accuracy < 0.00000210 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 5.3 total cpu time spent up to now is 194.6 secs total energy = -1221.17507816 Ry Harris-Foulkes estimate = -1221.17507853 Ry estimated scf accuracy < 0.00000225 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 2.7 total cpu time spent up to now is 205.8 secs total energy = -1221.17507834 Ry Harris-Foulkes estimate = -1221.17507834 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-11, avg # of iterations = 6.2 total cpu time spent up to now is 229.0 secs total energy = -1221.17507839 Ry Harris-Foulkes estimate = -1221.17507840 Ry estimated scf accuracy < 0.00000012 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-11, avg # of iterations = 4.0 total cpu time spent up to now is 242.4 secs total energy = -1221.17507839 Ry Harris-Foulkes estimate = -1221.17507839 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-11, avg # of iterations = 1.0 total cpu time spent up to now is 252.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5771 PWs) bands (ev): -47.6897 -47.6897 -47.6790 -47.6790 -47.6713 -47.6713 -47.6650 -47.6650 -47.3497 -47.3497 -47.3431 -47.3431 -47.2355 -47.2355 -47.2329 -47.2329 -22.1185 -22.1185 -22.1035 -22.1035 -22.0829 -22.0829 -22.0767 -22.0767 -21.8477 -21.8477 -21.8297 -21.8297 -21.7061 -21.7061 -21.6529 -21.6529 -21.3035 -21.3035 -21.2909 -21.2909 -21.2839 -21.2839 -21.2795 -21.2795 -21.2764 -21.2764 -21.2606 -21.2606 -21.2164 -21.2164 -21.1819 -21.1819 -21.0173 -21.0173 -21.0137 -21.0137 -20.9535 -20.9535 -20.9367 -20.9367 -20.8869 -20.8869 -20.8682 -20.8682 -20.6652 -20.6652 -20.6635 -20.6635 3.4081 3.4081 4.6253 4.6253 5.0366 5.0366 5.0659 5.0659 9.7879 9.7879 10.4480 10.4480 10.4904 10.4904 10.7547 10.7547 11.9426 11.9426 12.2533 12.2533 12.5071 12.5071 12.7798 12.7798 13.2587 13.2587 13.3994 13.3994 13.4999 13.4999 13.5820 13.5820 14.2671 14.2671 14.4860 14.4860 14.6525 14.6525 15.0203 15.0203 15.1312 15.1312 15.1858 15.1858 15.3828 15.3828 15.6118 15.6118 15.7807 15.7807 15.9511 15.9511 15.9623 15.9623 16.1956 16.1956 16.3494 16.3494 16.6949 16.6949 16.7574 16.7574 16.9102 16.9102 16.9282 16.9282 16.9984 16.9984 17.1193 17.1193 17.2734 17.2734 17.4113 17.4113 17.4678 17.4678 17.6993 17.6993 17.8528 17.8528 17.9717 17.9717 18.1447 18.1447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.0059 0.0059 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1439 ( 5736 PWs) bands (ev): -47.6873 -47.6873 -47.6822 -47.6822 -47.6692 -47.6692 -47.6663 -47.6663 -47.3480 -47.3480 -47.3447 -47.3447 -47.2349 -47.2349 -47.2336 -47.2336 -22.1176 -22.1176 -22.1110 -22.1110 -22.0781 -22.0781 -22.0755 -22.0755 -21.8441 -21.8441 -21.8354 -21.8354 -21.6917 -21.6917 -21.6653 -21.6653 -21.3000 -21.3000 -21.2937 -21.2937 -21.2830 -21.2830 -21.2805 -21.2805 -21.2749 -21.2749 -21.2642 -21.2642 -21.2066 -21.2066 -21.1892 -21.1892 -21.0122 -21.0122 -21.0110 -21.0110 -20.9539 -20.9539 -20.9450 -20.9450 -20.8815 -20.8815 -20.8723 -20.8723 -20.6651 -20.6651 -20.6642 -20.6642 3.6304 3.6304 4.1864 4.1864 5.0988 5.0988 5.1637 5.1637 9.9853 9.9853 10.4518 10.4518 10.7514 10.7514 10.8908 10.8908 11.4561 11.4561 11.7570 11.7570 12.7008 12.7008 12.9237 12.9237 13.2029 13.2029 13.3591 13.3591 13.7949 13.7949 13.8256 13.8256 14.1535 14.1535 14.4103 14.4103 14.5266 14.5266 14.7186 14.7186 15.0825 15.0825 15.1958 15.1958 15.4694 15.4694 15.4829 15.4829 15.6787 15.6787 15.8687 15.8687 15.9492 15.9492 16.1633 16.1633 16.4712 16.4712 16.5938 16.5938 16.6423 16.6423 16.9117 16.9117 17.0754 17.0754 17.2656 17.2656 17.3895 17.3895 17.4505 17.4505 17.6034 17.6034 17.7113 17.7113 17.7688 17.7688 17.9056 17.9056 18.0041 18.0041 18.1268 18.1268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1310-0.0000 ( 5756 PWs) bands (ev): -47.6878 -47.6878 -47.6802 -47.6802 -47.6706 -47.6706 -47.6661 -47.6661 -47.3494 -47.3494 -47.3447 -47.3447 -47.2346 -47.2346 -47.2328 -47.2328 -22.1140 -22.1140 -22.1042 -22.1042 -22.0857 -22.0857 -22.0816 -22.0816 -21.8389 -21.8389 -21.8251 -21.8251 -21.7057 -21.7057 -21.6659 -21.6659 -21.2985 -21.2985 -21.2954 -21.2954 -21.2913 -21.2913 -21.2795 -21.2795 -21.2667 -21.2667 -21.2578 -21.2578 -21.2137 -21.2137 -21.1879 -21.1879 -21.0165 -21.0165 -21.0085 -21.0085 -20.9545 -20.9545 -20.9380 -20.9380 -20.8834 -20.8834 -20.8707 -20.8707 -20.6673 -20.6673 -20.6657 -20.6657 3.5997 3.5997 4.7051 4.7051 4.7279 4.7279 5.0259 5.0259 9.9047 9.9047 10.1599 10.1599 10.1631 10.1631 11.5214 11.5214 11.7660 11.7660 12.1018 12.1018 12.3820 12.3820 12.9699 12.9699 13.2537 13.2537 13.3738 13.3738 13.7252 13.7252 13.8651 13.8651 14.1579 14.1579 14.4290 14.4290 14.6595 14.6595 14.8879 14.8879 15.1644 15.1644 15.2721 15.2721 15.2798 15.2798 15.2864 15.2864 15.7651 15.7651 15.9880 15.9880 15.9999 15.9999 16.3072 16.3072 16.5242 16.5242 16.5625 16.5625 16.6294 16.6294 16.7845 16.7845 17.0906 17.0906 17.2641 17.2641 17.3653 17.3653 17.4014 17.4014 17.4831 17.4831 17.6031 17.6031 17.6687 17.6687 17.7640 17.7640 17.9558 17.9558 18.1303 18.1303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9837 0.9837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1310 0.1439 ( 5752 PWs) bands (ev): -47.6859 -47.6859 -47.6820 -47.6820 -47.6695 -47.6695 -47.6673 -47.6673 -47.3482 -47.3482 -47.3458 -47.3458 -47.2342 -47.2342 -47.2332 -47.2332 -22.1143 -22.1143 -22.1099 -22.1099 -22.0822 -22.0822 -22.0804 -22.0804 -21.8349 -21.8349 -21.8277 -21.8277 -21.6964 -21.6964 -21.6763 -21.6763 -21.2992 -21.2992 -21.2959 -21.2959 -21.2876 -21.2876 -21.2820 -21.2820 -21.2654 -21.2654 -21.2590 -21.2590 -21.2059 -21.2059 -21.1929 -21.1929 -21.0150 -21.0150 -21.0095 -21.0095 -20.9505 -20.9505 -20.9403 -20.9403 -20.8824 -20.8824 -20.8755 -20.8755 -20.6669 -20.6669 -20.6661 -20.6661 3.8088 3.8088 4.3206 4.3206 4.8367 4.8367 5.0176 5.0176 10.0640 10.0640 10.2179 10.2179 10.5192 10.5192 11.0499 11.0499 11.7163 11.7163 11.9089 11.9089 12.5270 12.5270 12.9890 12.9890 13.2624 13.2624 13.4241 13.4241 13.8119 13.8119 14.0903 14.0903 14.2501 14.2501 14.3748 14.3748 14.3969 14.3969 14.6400 14.6400 15.0279 15.0279 15.0954 15.0954 15.2892 15.2892 15.4957 15.4957 15.6213 15.6213 15.7478 15.7478 16.2407 16.2407 16.3791 16.3791 16.5354 16.5354 16.6728 16.6728 16.7464 16.7464 16.8987 16.8987 17.1415 17.1415 17.1492 17.1492 17.3167 17.3167 17.3627 17.3627 17.4924 17.4924 17.6485 17.6485 17.8230 17.8230 17.8619 17.8619 17.9769 17.9769 18.1001 18.1001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2621 0.0000 ( 5726 PWs) bands (ev): -47.6837 -47.6837 -47.6837 -47.6837 -47.6685 -47.6685 -47.6685 -47.6685 -47.3477 -47.3477 -47.3477 -47.3477 -47.2332 -47.2332 -47.2332 -47.2332 -22.1064 -22.1064 -22.1064 -22.1064 -22.0883 -22.0883 -22.0883 -22.0883 -21.8252 -21.8252 -21.8252 -21.8252 -21.6922 -21.6922 -21.6922 -21.6922 -21.2996 -21.2996 -21.2996 -21.2996 -21.2828 -21.2828 -21.2828 -21.2828 -21.2599 -21.2599 -21.2599 -21.2599 -21.2019 -21.2019 -21.2019 -21.2019 -21.0108 -21.0108 -21.0108 -21.0108 -20.9451 -20.9451 -20.9451 -20.9451 -20.8775 -20.8775 -20.8775 -20.8775 -20.6686 -20.6686 -20.6686 -20.6686 4.1119 4.1119 4.1119 4.1119 4.8831 4.8831 4.8831 4.8831 9.7993 9.7993 9.7993 9.7993 10.9376 10.9376 10.9376 10.9376 11.9909 11.9909 11.9909 11.9909 12.7898 12.7898 12.7898 12.7898 13.3135 13.3135 13.3135 13.3135 13.9821 13.9821 13.9821 13.9821 14.2165 14.2165 14.2165 14.2165 14.6301 14.6301 14.6301 14.6301 15.2733 15.2733 15.2733 15.2733 15.4652 15.4652 15.4652 15.4652 15.6420 15.6420 15.6420 15.6420 16.0271 16.0271 16.0271 16.0271 16.7703 16.7703 16.7703 16.7703 16.8907 16.8907 16.8907 16.8907 16.9818 16.9818 16.9818 16.9818 17.3927 17.3927 17.3927 17.3927 17.6327 17.6327 17.6327 17.6327 17.8076 17.8076 17.8076 17.8076 18.0212 18.0212 18.0212 18.0212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.9942 0.9942 0.0241 0.0241 0.0241 0.0241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2621 0.1439 ( 5768 PWs) bands (ev): -47.6831 -47.6831 -47.6831 -47.6831 -47.6691 -47.6691 -47.6691 -47.6691 -47.3476 -47.3476 -47.3476 -47.3476 -47.2332 -47.2332 -47.2332 -47.2332 -22.1090 -22.1090 -22.1090 -22.1090 -22.0866 -22.0866 -22.0866 -22.0866 -21.8221 -21.8221 -21.8221 -21.8221 -21.6948 -21.6948 -21.6948 -21.6948 -21.3002 -21.3002 -21.3002 -21.3002 -21.2836 -21.2836 -21.2836 -21.2836 -21.2571 -21.2571 -21.2571 -21.2571 -21.2010 -21.2010 -21.2010 -21.2010 -21.0140 -21.0140 -21.0140 -21.0140 -20.9398 -20.9398 -20.9398 -20.9398 -20.8817 -20.8817 -20.8817 -20.8817 -20.6683 -20.6683 -20.6683 -20.6683 4.2778 4.2778 4.2778 4.2778 4.6676 4.6676 4.6676 4.6676 10.0978 10.0978 10.0978 10.0978 10.6773 10.6773 10.6773 10.6773 12.0003 12.0003 12.0003 12.0003 12.7890 12.7890 12.7890 12.7890 13.4046 13.4046 13.4046 13.4046 14.0013 14.0013 14.0013 14.0013 14.1989 14.1989 14.1989 14.1989 14.6050 14.6050 14.6050 14.6050 15.1792 15.1792 15.1792 15.1792 15.4090 15.4090 15.4090 15.4090 15.4780 15.4780 15.4780 15.4780 16.1208 16.1208 16.1208 16.1208 16.7420 16.7420 16.7420 16.7420 16.9760 16.9760 16.9760 16.9760 17.2321 17.2321 17.2321 17.2321 17.2768 17.2768 17.2768 17.2768 17.5562 17.5562 17.5562 17.5562 17.8965 17.8965 17.8965 17.8965 18.0427 18.0427 18.0427 18.0427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 5745 PWs) bands (ev): -47.6867 -47.6867 -47.6771 -47.6771 -47.6703 -47.6703 -47.6645 -47.6645 -47.3431 -47.3431 -47.3376 -47.3376 -47.2401 -47.2401 -47.2381 -47.2381 -22.1183 -22.1183 -22.1029 -22.1029 -22.0873 -22.0873 -22.0834 -22.0834 -21.8477 -21.8477 -21.8380 -21.8380 -21.7203 -21.7203 -21.6688 -21.6688 -21.3171 -21.3171 -21.2974 -21.2974 -21.2868 -21.2868 -21.2842 -21.2842 -21.2714 -21.2714 -21.2559 -21.2559 -21.2204 -21.2204 -21.1916 -21.1916 -21.0375 -21.0375 -21.0165 -21.0165 -20.9620 -20.9620 -20.9516 -20.9516 -20.8542 -20.8542 -20.8505 -20.8505 -20.6756 -20.6756 -20.6743 -20.6743 3.6555 3.6555 4.7913 4.7913 5.1487 5.1487 5.1806 5.1806 10.0257 10.0257 10.6707 10.6707 10.6749 10.6749 10.9593 10.9593 12.0523 12.0523 12.2068 12.2068 12.5111 12.5111 12.6280 12.6280 12.7329 12.7329 12.8976 12.8976 12.9069 12.9069 13.0263 13.0263 14.3765 14.3765 14.5202 14.5202 14.7196 14.7196 14.9615 14.9615 14.9675 14.9675 15.1284 15.1284 15.2533 15.2533 15.4739 15.4739 15.4822 15.4822 15.6572 15.6572 16.1121 16.1121 16.2114 16.2114 16.3923 16.3923 16.5045 16.5045 16.6590 16.6590 17.0736 17.0736 17.1879 17.1879 17.2608 17.2608 17.3289 17.3289 17.4860 17.4860 17.6140 17.6140 17.8221 17.8221 17.8397 17.8397 17.8751 17.8751 18.0345 18.0345 18.1022 18.1022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1439 ( 5750 PWs) bands (ev): -47.6846 -47.6846 -47.6800 -47.6800 -47.6684 -47.6684 -47.6657 -47.6657 -47.3417 -47.3417 -47.3389 -47.3389 -47.2396 -47.2396 -47.2386 -47.2386 -22.1171 -22.1171 -22.1102 -22.1102 -22.0849 -22.0849 -22.0802 -22.0802 -21.8472 -21.8472 -21.8398 -21.8398 -21.7069 -21.7069 -21.6808 -21.6808 -21.3153 -21.3153 -21.3051 -21.3051 -21.2871 -21.2871 -21.2837 -21.2837 -21.2687 -21.2687 -21.2572 -21.2572 -21.2105 -21.2105 -21.1947 -21.1947 -21.0372 -21.0372 -21.0147 -21.0147 -20.9636 -20.9636 -20.9524 -20.9524 -20.8610 -20.8610 -20.8451 -20.8451 -20.6811 -20.6811 -20.6692 -20.6692 3.8647 3.8647 4.3843 4.3843 5.2077 5.2077 5.2699 5.2699 10.2256 10.2256 10.6779 10.6779 10.9234 10.9234 11.0428 11.0428 11.5864 11.5864 11.7832 11.7832 12.5848 12.5848 12.6248 12.6248 12.7790 12.7790 12.9263 12.9263 13.1200 13.1200 13.2135 13.2135 14.3908 14.3908 14.4696 14.4696 14.5498 14.5498 14.7131 14.7131 14.9237 14.9237 15.1241 15.1241 15.1311 15.1311 15.3355 15.3355 15.5015 15.5015 15.6806 15.6806 16.2168 16.2168 16.2620 16.2620 16.6825 16.6825 16.7241 16.7241 16.8471 16.8471 17.0124 17.0124 17.1784 17.1784 17.2798 17.2798 17.3314 17.3314 17.5507 17.5507 17.6271 17.6271 17.6777 17.6777 17.9177 17.9177 18.0207 18.0207 18.1390 18.1390 18.1878 18.1878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.3778 0.3778 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1310-0.0000 ( 5745 PWs) bands (ev): -47.6851 -47.6851 -47.6782 -47.6782 -47.6695 -47.6695 -47.6655 -47.6655 -47.3428 -47.3428 -47.3389 -47.3389 -47.2394 -47.2394 -47.2379 -47.2379 -22.1155 -22.1155 -22.1040 -22.1040 -22.0889 -22.0889 -22.0856 -22.0856 -21.8419 -21.8419 -21.8333 -21.8333 -21.7201 -21.7201 -21.6810 -21.6810 -21.3126 -21.3126 -21.3034 -21.3034 -21.2914 -21.2914 -21.2782 -21.2782 -21.2676 -21.2676 -21.2497 -21.2497 -21.2194 -21.2194 -21.1960 -21.1960 -21.0369 -21.0369 -21.0185 -21.0185 -20.9673 -20.9673 -20.9454 -20.9454 -20.8634 -20.8634 -20.8407 -20.8407 -20.6782 -20.6782 -20.6747 -20.6747 3.8349 3.8349 4.8620 4.8620 4.8736 4.8736 5.1446 5.1446 10.1322 10.1322 10.3492 10.3492 10.3917 10.3917 11.6771 11.6771 11.8168 11.8168 12.1589 12.1589 12.3576 12.3576 12.6447 12.6447 12.8216 12.8216 12.8692 12.8692 13.1436 13.1436 13.2148 13.2148 14.2887 14.2887 14.4135 14.4135 14.6756 14.6756 14.9499 14.9499 15.0069 15.0069 15.2029 15.2029 15.2986 15.2986 15.3588 15.3588 15.6738 15.6738 15.7309 15.7309 15.9354 15.9354 15.9935 15.9935 16.3196 16.3196 16.4068 16.4068 16.8523 16.8523 17.0912 17.0912 17.1275 17.1275 17.3650 17.3650 17.5460 17.5460 17.6002 17.6002 17.6477 17.6477 17.6867 17.6867 17.7958 17.7958 17.9062 17.9062 18.1163 18.1163 18.1758 18.1758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2930 0.2930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1310 0.1439 ( 5747 PWs) bands (ev): -47.6833 -47.6833 -47.6799 -47.6799 -47.6686 -47.6686 -47.6666 -47.6666 -47.3418 -47.3418 -47.3399 -47.3399 -47.2390 -47.2390 -47.2383 -47.2383 -22.1151 -22.1151 -22.1101 -22.1101 -22.0864 -22.0864 -22.0832 -22.0832 -21.8400 -21.8400 -21.8340 -21.8340 -21.7110 -21.7110 -21.6910 -21.6910 -21.3133 -21.3133 -21.3061 -21.3061 -21.2886 -21.2886 -21.2815 -21.2815 -21.2658 -21.2658 -21.2523 -21.2523 -21.2098 -21.2098 -21.1972 -21.1972 -21.0365 -21.0365 -21.0191 -21.0191 -20.9642 -20.9642 -20.9510 -20.9510 -20.8602 -20.8602 -20.8440 -20.8440 -20.6809 -20.6809 -20.6720 -20.6720 4.0311 4.0311 4.5073 4.5073 4.9742 4.9742 5.1391 5.1391 10.2756 10.2756 10.4185 10.4185 10.7116 10.7116 11.2091 11.2091 11.7890 11.7890 11.9132 11.9132 12.4906 12.4906 12.6990 12.6990 12.8565 12.8565 12.9466 12.9466 13.1359 13.1359 13.2950 13.2950 14.3980 14.3980 14.4067 14.4067 14.5644 14.5644 14.7451 14.7451 14.8775 14.8775 15.0497 15.0497 15.1373 15.1373 15.3373 15.3373 15.5485 15.5485 15.6952 15.6952 16.2573 16.2573 16.4025 16.4025 16.5821 16.5821 16.6324 16.6324 16.8122 16.8122 16.8687 16.8687 17.1600 17.1600 17.3408 17.3408 17.4040 17.4040 17.5239 17.5239 17.6497 17.6497 17.6825 17.6825 17.7955 17.7955 18.0738 18.0738 18.1165 18.1165 18.2212 18.2212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8873 0.8873 0.1101 0.1101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2621 0.0000 ( 5730 PWs) bands (ev): -47.6814 -47.6814 -47.6814 -47.6814 -47.6677 -47.6677 -47.6677 -47.6677 -47.3415 -47.3415 -47.3415 -47.3415 -47.2382 -47.2382 -47.2382 -47.2382 -22.1118 -22.1118 -22.1057 -22.1057 -22.0902 -22.0902 -22.0885 -22.0885 -21.8347 -21.8347 -21.8300 -21.8300 -21.7120 -21.7120 -21.7011 -21.7011 -21.3119 -21.3119 -21.3024 -21.3024 -21.2914 -21.2914 -21.2800 -21.2800 -21.2645 -21.2645 -21.2442 -21.2442 -21.2109 -21.2109 -21.2066 -21.2066 -21.0364 -21.0364 -21.0205 -21.0205 -20.9713 -20.9713 -20.9402 -20.9402 -20.8675 -20.8675 -20.8362 -20.8362 -20.6800 -20.6800 -20.6759 -20.6759 4.3108 4.3108 4.3111 4.3111 5.0172 5.0172 5.0207 5.0207 10.0381 10.0381 10.0384 10.0384 11.0444 11.0444 11.0465 11.0465 12.0596 12.0596 12.0654 12.0654 12.6230 12.6230 12.6272 12.6272 12.8706 12.8706 12.8715 12.8715 13.3319 13.3319 13.3413 13.3413 14.1455 14.1455 14.1500 14.1500 14.8918 14.8918 14.8957 14.8957 15.0856 15.0856 15.0870 15.0870 15.3517 15.3517 15.3579 15.3579 15.7209 15.7209 15.7226 15.7226 15.7974 15.7974 15.8016 15.8016 16.5596 16.5596 16.5602 16.5602 16.8479 16.8479 16.8480 16.8480 17.2593 17.2593 17.2621 17.2621 17.5866 17.5866 17.5901 17.5901 17.7130 17.7130 17.7175 17.7175 17.9062 17.9062 17.9169 17.9169 18.0620 18.0620 18.0639 18.0639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3639 0.3639 0.3619 0.3619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2621 0.1439 ( 5744 PWs) bands (ev): -47.6809 -47.6809 -47.6809 -47.6809 -47.6682 -47.6682 -47.6682 -47.6682 -47.3414 -47.3414 -47.3414 -47.3414 -47.2382 -47.2382 -47.2382 -47.2382 -22.1126 -22.1126 -22.1100 -22.1100 -22.0876 -22.0876 -22.0871 -22.0871 -21.8313 -21.8313 -21.8287 -21.8287 -21.7115 -21.7115 -21.7059 -21.7059 -21.3120 -21.3120 -21.3077 -21.3077 -21.2871 -21.2871 -21.2823 -21.2823 -21.2599 -21.2599 -21.2495 -21.2495 -21.2054 -21.2054 -21.2035 -21.2035 -21.0340 -21.0340 -21.0260 -21.0260 -20.9645 -20.9645 -20.9493 -20.9493 -20.8589 -20.8589 -20.8435 -20.8435 -20.6788 -20.6788 -20.6767 -20.6767 4.4646 4.4646 4.4655 4.4655 4.8229 4.8229 4.8253 4.8253 10.3075 10.3075 10.3084 10.3084 10.8130 10.8130 10.8150 10.8150 12.0545 12.0545 12.0591 12.0591 12.6302 12.6302 12.6334 12.6334 12.9308 12.9308 12.9342 12.9342 13.2723 13.2723 13.2794 13.2794 14.2998 14.2998 14.3027 14.3027 14.6948 14.6948 14.6958 14.6958 15.0125 15.0125 15.0131 15.0131 15.1958 15.1958 15.1975 15.1975 15.6283 15.6283 15.6293 15.6293 16.2974 16.2974 16.3005 16.3005 16.4884 16.4884 16.4899 16.4899 16.9922 16.9922 16.9924 16.9924 17.2247 17.2247 17.2277 17.2277 17.3907 17.3907 17.3923 17.3923 17.6936 17.6936 17.6949 17.6949 17.9847 17.9847 17.9935 17.9935 18.1279 18.1279 18.1362 18.1362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 5732 PWs) bands (ev): -47.6795 -47.6795 -47.6725 -47.6725 -47.6684 -47.6684 -47.6638 -47.6638 -47.3249 -47.3249 -47.3220 -47.3220 -47.2536 -47.2536 -47.2529 -47.2529 -22.1193 -22.1193 -22.1032 -22.1032 -22.1010 -22.1010 -22.0949 -22.0949 -21.8523 -21.8523 -21.8421 -21.8421 -21.7615 -21.7615 -21.7123 -21.7123 -21.3362 -21.3362 -21.3152 -21.3152 -21.3032 -21.3032 -21.2767 -21.2767 -21.2739 -21.2739 -21.2457 -21.2457 -21.2230 -21.2230 -21.2061 -21.2061 -21.0566 -21.0566 -21.0307 -21.0307 -20.9793 -20.9793 -20.9694 -20.9694 -20.8180 -20.8180 -20.8080 -20.8080 -20.7026 -20.7026 -20.6999 -20.6999 4.3278 4.3278 5.2045 5.2045 5.4272 5.4272 5.4588 5.4588 10.5195 10.5195 11.0719 11.0719 11.1916 11.1916 11.2259 11.2259 11.2710 11.2710 11.5014 11.5014 11.8968 11.8968 12.1857 12.1857 12.2851 12.2851 12.5446 12.5446 12.5877 12.5877 12.7116 12.7116 14.5457 14.5457 14.6370 14.6370 14.6963 14.6963 14.7087 14.7087 14.8193 14.8193 15.0852 15.0852 15.1690 15.1690 15.2756 15.2756 15.3160 15.3160 15.3801 15.3801 15.8203 15.8203 15.8594 15.8594 16.3455 16.3455 16.4087 16.4087 17.0564 17.0564 17.0892 17.0892 17.5055 17.5055 17.5628 17.5628 17.6017 17.6017 17.7583 17.7583 17.7960 17.7960 17.8187 17.8187 17.9858 17.9858 18.1009 18.1009 18.2353 18.2353 18.2941 18.2941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1439 ( 5726 PWs) bands (ev): -47.6780 -47.6780 -47.6747 -47.6747 -47.6668 -47.6668 -47.6647 -47.6647 -47.3242 -47.3242 -47.3227 -47.3227 -47.2534 -47.2534 -47.2530 -47.2530 -22.1173 -22.1173 -22.1109 -22.1109 -22.0978 -22.0978 -22.0922 -22.0922 -21.8519 -21.8519 -21.8440 -21.8440 -21.7489 -21.7489 -21.7234 -21.7234 -21.3378 -21.3378 -21.3228 -21.3228 -21.2979 -21.2979 -21.2877 -21.2877 -21.2602 -21.2602 -21.2494 -21.2494 -21.2158 -21.2158 -21.2070 -21.2070 -21.0511 -21.0511 -21.0335 -21.0335 -20.9814 -20.9814 -20.9735 -20.9735 -20.8144 -20.8144 -20.8095 -20.8095 -20.7046 -20.7046 -20.6981 -20.6981 4.4951 4.4951 4.8986 4.8986 5.4746 5.4746 5.5245 5.5245 10.6907 10.6907 11.0105 11.0105 11.0279 11.0279 11.2392 11.2392 11.4629 11.4629 11.6708 11.6708 11.7570 11.7570 12.1490 12.1490 12.2219 12.2219 12.2468 12.2468 12.6788 12.6788 12.8304 12.8304 14.5176 14.5176 14.5957 14.5957 14.6635 14.6635 14.7637 14.7637 14.7957 14.7957 14.8789 14.8789 15.0658 15.0658 15.0827 15.0827 15.4014 15.4014 15.4679 15.4679 16.0278 16.0278 16.2103 16.2103 16.4809 16.4809 16.6879 16.6879 17.1143 17.1143 17.1286 17.1286 17.1812 17.1812 17.4118 17.4118 17.5177 17.5177 17.6262 17.6262 17.6616 17.6616 17.8006 17.8006 17.9868 17.9868 18.1390 18.1390 18.3064 18.3064 18.3379 18.3379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1310-0.0000 ( 5745 PWs) bands (ev): -47.6783 -47.6783 -47.6734 -47.6734 -47.6677 -47.6677 -47.6645 -47.6645 -47.3249 -47.3249 -47.3229 -47.3229 -47.2531 -47.2531 -47.2526 -47.2526 -22.1192 -22.1192 -22.1058 -22.1058 -22.0982 -22.0982 -22.0942 -22.0942 -21.8487 -21.8487 -21.8417 -21.8417 -21.7607 -21.7607 -21.7230 -21.7230 -21.3287 -21.3287 -21.3135 -21.3135 -21.3032 -21.3032 -21.2787 -21.2787 -21.2686 -21.2686 -21.2442 -21.2442 -21.2231 -21.2231 -21.2067 -21.2067 -21.0565 -21.0565 -21.0383 -21.0383 -20.9885 -20.9885 -20.9651 -20.9651 -20.8191 -20.8191 -20.8018 -20.8018 -20.7052 -20.7052 -20.6980 -20.6980 4.4696 4.4696 5.2417 5.2417 5.2514 5.2514 5.4343 5.4343 10.5795 10.5795 10.7351 10.7351 10.7690 10.7690 11.3683 11.3683 11.4911 11.4911 11.9120 11.9120 12.0874 12.0874 12.1279 12.1279 12.2115 12.2115 12.3653 12.3653 12.5716 12.5716 12.8685 12.8685 14.5275 14.5275 14.5748 14.5748 14.5817 14.5817 14.8062 14.8062 14.9127 14.9127 14.9938 14.9938 15.2067 15.2067 15.2510 15.2510 15.3103 15.3103 15.3792 15.3792 15.5078 15.5078 15.6076 15.6076 16.7169 16.7169 16.7662 16.7662 16.9837 16.9837 17.1266 17.1266 17.2884 17.2884 17.5190 17.5190 17.6053 17.6053 17.6955 17.6955 17.8568 17.8568 17.8913 17.8913 18.0430 18.0430 18.1753 18.1753 18.2933 18.2933 18.3292 18.3292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1310 0.1439 ( 5758 PWs) bands (ev): -47.6772 -47.6772 -47.6747 -47.6747 -47.6669 -47.6669 -47.6653 -47.6653 -47.3244 -47.3244 -47.3234 -47.3234 -47.2530 -47.2530 -47.2528 -47.2528 -22.1176 -22.1176 -22.1118 -22.1118 -22.0959 -22.0959 -22.0918 -22.0918 -21.8480 -21.8480 -21.8425 -21.8425 -21.7518 -21.7518 -21.7321 -21.7321 -21.3316 -21.3316 -21.3179 -21.3179 -21.3005 -21.3005 -21.2857 -21.2857 -21.2603 -21.2603 -21.2472 -21.2472 -21.2152 -21.2152 -21.2067 -21.2067 -21.0532 -21.0532 -21.0412 -21.0412 -20.9852 -20.9852 -20.9727 -20.9727 -20.8137 -20.8137 -20.8053 -20.8053 -20.7046 -20.7046 -20.6987 -20.6987 4.6245 4.6245 4.9888 4.9888 5.3177 5.3177 5.4358 5.4358 10.6535 10.6535 10.7721 10.7721 10.8932 10.8932 11.2475 11.2475 11.6168 11.6168 11.7229 11.7229 11.9259 11.9259 12.0118 12.0118 12.3424 12.3424 12.4487 12.4487 12.5932 12.5932 12.8677 12.8677 14.4804 14.4804 14.5774 14.5774 14.6262 14.6262 14.7443 14.7443 14.8153 14.8153 14.8967 14.8967 14.9946 14.9946 15.2177 15.2177 15.3018 15.3018 15.3597 15.3597 15.9710 15.9710 16.0462 16.0462 16.5104 16.5104 16.8461 16.8461 17.1004 17.1004 17.1504 17.1504 17.2552 17.2552 17.4036 17.4036 17.6076 17.6076 17.7025 17.7025 17.7904 17.7904 17.8806 17.8806 17.9466 17.9466 18.1678 18.1678 18.2814 18.2814 18.3223 18.3223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3956 0.3956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2621-0.0000 ( 5776 PWs) bands (ev): -47.6758 -47.6758 -47.6758 -47.6758 -47.6662 -47.6662 -47.6662 -47.6662 -47.3243 -47.3243 -47.3243 -47.3243 -47.2526 -47.2526 -47.2526 -47.2526 -22.1184 -22.1184 -22.1090 -22.1090 -22.0950 -22.0950 -22.0943 -22.0943 -21.8451 -21.8451 -21.8413 -21.8413 -21.7547 -21.7547 -21.7389 -21.7389 -21.3199 -21.3199 -21.3128 -21.3128 -21.2961 -21.2961 -21.2900 -21.2900 -21.2642 -21.2642 -21.2403 -21.2403 -21.2205 -21.2205 -21.2097 -21.2097 -21.0535 -21.0535 -21.0491 -21.0491 -20.9950 -20.9950 -20.9634 -20.9634 -20.8188 -20.8188 -20.7971 -20.7971 -20.7071 -20.7071 -20.6969 -20.6969 4.8351 4.8351 4.8354 4.8354 5.3501 5.3501 5.3559 5.3559 10.4698 10.4698 10.4712 10.4712 11.1537 11.1537 11.1545 11.1545 11.6889 11.6889 11.6945 11.6945 12.0654 12.0654 12.0705 12.0705 12.3694 12.3694 12.3726 12.3726 12.8704 12.8704 12.8792 12.8792 14.4490 14.4490 14.4541 14.4541 14.7178 14.7178 14.7217 14.7217 14.9278 14.9278 14.9298 14.9298 15.0859 15.0859 15.0890 15.0890 15.3128 15.3128 15.3167 15.3167 15.6034 15.6034 15.6067 15.6067 16.8936 16.8936 16.8968 16.8968 17.1498 17.1498 17.1583 17.1583 17.2945 17.2945 17.2976 17.2976 17.6668 17.6668 17.6784 17.6784 17.8178 17.8178 17.8190 17.8190 18.1714 18.1714 18.1732 18.1732 18.2443 18.2443 18.2485 18.2485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0196 0.0196 0.0155 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2621 0.1439 ( 5746 PWs) bands (ev): -47.6755 -47.6755 -47.6755 -47.6755 -47.6665 -47.6665 -47.6665 -47.6665 -47.3243 -47.3243 -47.3243 -47.3243 -47.2526 -47.2526 -47.2526 -47.2526 -22.1175 -22.1175 -22.1132 -22.1132 -22.0928 -22.0928 -22.0927 -22.0927 -21.8432 -21.8432 -21.8412 -21.8412 -21.7520 -21.7520 -21.7440 -21.7440 -21.3213 -21.3213 -21.3172 -21.3172 -21.2970 -21.2970 -21.2928 -21.2928 -21.2566 -21.2566 -21.2454 -21.2454 -21.2131 -21.2131 -21.2078 -21.2078 -21.0533 -21.0533 -21.0508 -21.0508 -20.9885 -20.9885 -20.9727 -20.9727 -20.8124 -20.8124 -20.8018 -20.8018 -20.7045 -20.7045 -20.6994 -20.6994 4.9519 4.9519 4.9528 4.9528 5.2158 5.2158 5.2198 5.2198 10.6108 10.6108 10.6123 10.6123 11.0200 11.0200 11.0237 11.0237 11.6803 11.6803 11.6888 11.6888 12.0128 12.0128 12.0128 12.0128 12.4919 12.4919 12.4958 12.4958 12.8007 12.8007 12.8066 12.8066 14.4827 14.4827 14.4842 14.4842 14.6100 14.6100 14.6140 14.6140 14.8913 14.8913 14.8927 14.8927 15.0102 15.0102 15.0132 15.0132 15.4251 15.4251 15.4264 15.4264 15.8300 15.8300 15.8310 15.8310 16.8299 16.8299 16.8307 16.8307 17.1848 17.1848 17.1855 17.1855 17.3975 17.3975 17.3980 17.3980 17.5750 17.5750 17.5796 17.5796 17.8729 17.8729 17.8740 17.8740 18.0777 18.0777 18.0851 18.0851 18.2847 18.2848 18.2936 18.2936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6829 0.6829 0.6696 0.6696 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 5740 PWs) bands (ev): -47.6722 -47.6722 -47.6683 -47.6683 -47.6676 -47.6676 -47.6645 -47.6645 -47.3001 -47.3001 -47.2996 -47.2996 -47.2748 -47.2748 -47.2746 -47.2746 -22.1205 -22.1205 -22.1155 -22.1155 -22.1046 -22.1046 -22.1027 -22.1027 -21.8482 -21.8482 -21.8189 -21.8189 -21.8128 -21.8128 -21.7697 -21.7697 -21.3457 -21.3457 -21.3381 -21.3381 -21.3026 -21.3026 -21.2881 -21.2881 -21.2544 -21.2544 -21.2386 -21.2386 -21.2262 -21.2262 -21.2183 -21.2183 -21.0420 -21.0420 -21.0320 -21.0320 -21.0095 -21.0095 -20.9978 -20.9978 -20.7788 -20.7788 -20.7708 -20.7708 -20.7368 -20.7368 -20.7317 -20.7317 5.1509 5.1509 5.5154 5.5154 5.6908 5.6908 5.7056 5.7056 10.1254 10.1254 10.1620 10.1620 10.6785 10.6785 10.8637 10.8637 11.7538 11.7538 11.9206 11.9206 11.9779 11.9779 12.0435 12.0435 12.0870 12.0870 12.4277 12.4277 12.7019 12.7019 12.8295 12.8295 14.5514 14.5514 14.5590 14.5590 14.6997 14.6997 14.7889 14.7889 14.7905 14.7905 14.9296 14.9296 14.9480 14.9480 15.1981 15.1981 15.2133 15.2133 15.4320 15.4320 15.4381 15.4381 15.5203 15.5203 16.4771 16.4771 16.8710 16.8710 17.0301 17.0301 17.2668 17.2668 17.5450 17.5450 17.6594 17.6594 17.7466 17.7466 17.8930 17.8930 17.9292 17.9292 17.9403 17.9403 18.0521 18.0521 18.0729 18.0729 18.0804 18.0804 18.2030 18.2030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0947 0.0947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1439 ( 5736 PWs) bands (ev): -47.6715 -47.6715 -47.6699 -47.6699 -47.6662 -47.6662 -47.6650 -47.6650 -47.2999 -47.2999 -47.2997 -47.2997 -47.2747 -47.2747 -47.2747 -47.2747 -22.1196 -22.1196 -22.1172 -22.1172 -22.1039 -22.1039 -22.1018 -22.1018 -21.8431 -21.8431 -21.8307 -21.8307 -21.7982 -21.7982 -21.7783 -21.7783 -21.3492 -21.3492 -21.3391 -21.3391 -21.3013 -21.3013 -21.2906 -21.2906 -21.2480 -21.2480 -21.2402 -21.2402 -21.2244 -21.2244 -21.2169 -21.2169 -21.0549 -21.0549 -21.0292 -21.0292 -21.0113 -21.0113 -20.9891 -20.9891 -20.7807 -20.7807 -20.7663 -20.7663 -20.7398 -20.7398 -20.7306 -20.7306 5.2325 5.2325 5.4084 5.4084 5.7110 5.7110 5.7255 5.7255 9.9807 9.9807 10.0182 10.0182 10.9848 10.9848 11.0895 11.0895 11.6275 11.6275 11.6376 11.6376 11.9107 11.9107 12.0619 12.0619 12.2120 12.2120 12.3585 12.3585 12.7134 12.7134 12.7975 12.7975 14.5616 14.5616 14.5767 14.5767 14.6964 14.6964 14.7335 14.7335 14.7832 14.7832 14.8104 14.8104 15.0880 15.0880 15.1851 15.1851 15.5103 15.5103 15.6134 15.6134 15.6683 15.6683 15.8721 15.8721 16.1852 16.1852 16.4316 16.4316 16.6541 16.6541 16.9358 16.9358 17.6748 17.6748 17.7658 17.7658 17.8678 17.8678 17.8971 17.8971 18.0061 18.0061 18.0206 18.0206 18.0799 18.0799 18.1889 18.1889 18.2176 18.2176 18.2248 18.2248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1310-0.0000 ( 5751 PWs) bands (ev): -47.6715 -47.6715 -47.6683 -47.6683 -47.6678 -47.6678 -47.6651 -47.6651 -47.3002 -47.3002 -47.2998 -47.2998 -47.2746 -47.2746 -47.2745 -47.2745 -22.1199 -22.1199 -22.1117 -22.1117 -22.1071 -22.1071 -22.1024 -22.1024 -21.8448 -21.8448 -21.8238 -21.8238 -21.8109 -21.8109 -21.7785 -21.7785 -21.3351 -21.3351 -21.3287 -21.3287 -21.3037 -21.3037 -21.2902 -21.2902 -21.2511 -21.2511 -21.2411 -21.2411 -21.2274 -21.2274 -21.2189 -21.2189 -21.0457 -21.0457 -21.0363 -21.0363 -21.0137 -21.0137 -21.0020 -21.0020 -20.7747 -20.7747 -20.7688 -20.7688 -20.7376 -20.7376 -20.7300 -20.7300 5.2300 5.2300 5.5473 5.5473 5.6122 5.6122 5.6828 5.6828 10.1677 10.1677 10.2399 10.2399 10.5647 10.5647 10.6659 10.6659 11.7752 11.7752 11.9423 11.9423 12.0361 12.0361 12.0872 12.0872 12.3187 12.3187 12.4342 12.4342 12.5309 12.5309 12.7576 12.7576 14.5001 14.5001 14.6017 14.6017 14.6933 14.6933 14.7539 14.7539 14.7945 14.7945 14.8070 14.8070 14.8651 14.8651 15.1264 15.1264 15.2549 15.2549 15.2650 15.2650 15.4090 15.4090 15.4261 15.4261 16.7240 16.7240 17.0689 17.0689 17.1752 17.1752 17.3373 17.3373 17.5389 17.5389 17.7813 17.7813 17.7983 17.7983 17.8595 17.8595 17.9730 17.9730 17.9895 17.9895 18.0746 18.0746 18.1121 18.1121 18.1751 18.1751 18.2401 18.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1310 0.1439 ( 5753 PWs) bands (ev): -47.6710 -47.6710 -47.6696 -47.6696 -47.6666 -47.6666 -47.6655 -47.6655 -47.3001 -47.3001 -47.2999 -47.2999 -47.2746 -47.2746 -47.2745 -47.2745 -22.1184 -22.1184 -22.1147 -22.1147 -22.1050 -22.1050 -22.1021 -22.1021 -21.8408 -21.8408 -21.8313 -21.8313 -21.8011 -21.8011 -21.7854 -21.7854 -21.3391 -21.3391 -21.3298 -21.3298 -21.3028 -21.3028 -21.2929 -21.2929 -21.2462 -21.2462 -21.2412 -21.2412 -21.2253 -21.2253 -21.2180 -21.2180 -21.0537 -21.0537 -21.0330 -21.0330 -21.0160 -21.0160 -20.9973 -20.9973 -20.7759 -20.7759 -20.7660 -20.7660 -20.7379 -20.7379 -20.7307 -20.7307 5.3030 5.3030 5.4568 5.4568 5.6429 5.6429 5.6829 5.6829 10.0679 10.0679 10.0975 10.0975 10.7167 10.7167 10.8546 10.8546 11.6014 11.6014 11.8104 11.8104 12.0428 12.0428 12.1587 12.1587 12.3076 12.3076 12.3894 12.3894 12.5725 12.5725 12.7074 12.7074 14.5583 14.5583 14.5669 14.5669 14.6759 14.6759 14.6942 14.6942 14.7875 14.7875 14.8254 14.8254 15.0623 15.0623 15.1909 15.1909 15.3086 15.3086 15.3487 15.3487 15.5474 15.5474 15.6245 15.6245 16.4712 16.4712 16.7032 16.7032 17.1469 17.1469 17.2690 17.2690 17.6802 17.6802 17.7861 17.7861 17.8247 17.8247 17.9086 17.9086 17.9594 17.9594 17.9903 17.9903 18.0749 18.0749 18.1823 18.1823 18.2589 18.2589 18.2800 18.2800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2621-0.0000 ( 5780 PWs) bands (ev): -47.6699 -47.6699 -47.6699 -47.6699 -47.6664 -47.6664 -47.6664 -47.6664 -47.3001 -47.3001 -47.3001 -47.3001 -47.2745 -47.2745 -47.2745 -47.2745 -22.1181 -22.1181 -22.1099 -22.1099 -22.1073 -22.1073 -22.1035 -22.1035 -21.8370 -21.8370 -21.8333 -21.8333 -21.8042 -21.8042 -21.7921 -21.7921 -21.3157 -21.3157 -21.3152 -21.3152 -21.3087 -21.3087 -21.3030 -21.3030 -21.2458 -21.2458 -21.2422 -21.2422 -21.2295 -21.2295 -21.2201 -21.2201 -21.0510 -21.0510 -21.0378 -21.0378 -21.0164 -21.0164 -21.0091 -21.0091 -20.7695 -20.7695 -20.7678 -20.7678 -20.7389 -20.7389 -20.7282 -20.7282 5.4201 5.4201 5.4227 5.4227 5.6166 5.6166 5.6222 5.6222 10.2764 10.2764 10.2769 10.2769 10.4812 10.4812 10.4835 10.4835 11.8202 11.8202 11.8215 11.8215 12.1565 12.1565 12.1600 12.1600 12.3752 12.3752 12.3792 12.3792 12.6271 12.6271 12.6351 12.6351 14.5819 14.5819 14.5842 14.5842 14.6826 14.6826 14.6875 14.6875 14.7418 14.7418 14.7438 14.7438 14.8410 14.8410 14.8419 14.8419 15.2299 15.2299 15.2300 15.2300 15.4005 15.4005 15.4026 15.4026 17.1399 17.1399 17.1399 17.1399 17.3597 17.3597 17.3653 17.3653 17.6475 17.6475 17.6477 17.6477 17.8909 17.8909 17.8999 17.8999 17.9554 17.9554 17.9582 17.9582 18.1309 18.1309 18.1343 18.1343 18.2540 18.2540 18.2666 18.2666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2621 0.1439 ( 5766 PWs) bands (ev): -47.6698 -47.6698 -47.6698 -47.6698 -47.6665 -47.6665 -47.6665 -47.6665 -47.3001 -47.3001 -47.3001 -47.3001 -47.2744 -47.2744 -47.2744 -47.2744 -22.1164 -22.1164 -22.1124 -22.1124 -22.1055 -22.1055 -22.1034 -22.1034 -21.8358 -21.8358 -21.8341 -21.8341 -21.8015 -21.8015 -21.7954 -21.7954 -21.3189 -21.3189 -21.3175 -21.3175 -21.3091 -21.3091 -21.3052 -21.3052 -21.2438 -21.2438 -21.2411 -21.2411 -21.2256 -21.2256 -21.2197 -21.2197 -21.0483 -21.0483 -21.0414 -21.0414 -21.0147 -21.0147 -21.0108 -21.0108 -20.7688 -20.7688 -20.7679 -20.7679 -20.7361 -20.7361 -20.7308 -20.7308 5.4715 5.4715 5.4723 5.4723 5.5731 5.5731 5.5765 5.5765 10.2969 10.2969 10.2975 10.2975 10.4274 10.4274 10.4280 10.4280 11.8543 11.8543 11.8550 11.8550 12.0416 12.0416 12.0443 12.0443 12.4467 12.4467 12.4479 12.4479 12.5754 12.5754 12.5791 12.5791 14.5405 14.5405 14.5413 14.5413 14.6374 14.6374 14.6387 14.6387 14.8592 14.8592 14.8614 14.8614 14.9765 14.9765 14.9766 14.9766 15.2817 15.2817 15.2821 15.2821 15.4400 15.4400 15.4418 15.4418 17.0723 17.0723 17.0725 17.0725 17.2681 17.2681 17.2707 17.2707 17.7472 17.7472 17.7509 17.7509 17.8873 17.8873 17.8916 17.8916 17.9585 17.9585 17.9653 17.9653 18.1288 18.1288 18.1311 18.1311 18.2637 18.2637 18.2657 18.2657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.8403 ev ! total energy = -1221.17507838 Ry Harris-Foulkes estimate = -1221.17507839 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -403.56523155 Ry hartree contribution = 265.87242784 Ry xc contribution = -181.47593018 Ry ewald contribution = -902.00573084 Ry smearing contrib. (-TS) = -0.00061365 Ry convergence has been achieved in 14 iterations Writing output data file V2P.save init_run : 4.62s CPU 5.04s WALL ( 1 calls) electrons : 239.02s CPU 245.53s WALL ( 1 calls) Called by init_run: wfcinit : 3.96s CPU 4.22s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 211.24s CPU 213.50s WALL ( 14 calls) sum_band : 23.67s CPU 25.77s WALL ( 14 calls) v_of_rho : 0.20s CPU 0.21s WALL ( 15 calls) v_h : 0.02s CPU 0.02s WALL ( 15 calls) v_xc : 0.18s CPU 0.19s WALL ( 15 calls) newd : 3.92s CPU 6.15s WALL ( 15 calls) mix_rho : 0.12s CPU 0.12s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.36s WALL ( 696 calls) cegterg : 202.76s CPU 204.87s WALL ( 336 calls) Called by sum_band: sum_band:bec : 4.99s CPU 4.99s WALL ( 336 calls) addusdens : 2.54s CPU 4.45s WALL ( 14 calls) Called by *egterg: h_psi : 84.22s CPU 85.32s WALL ( 1761 calls) s_psi : 19.12s CPU 19.13s WALL ( 1761 calls) g_psi : 0.21s CPU 0.19s WALL ( 1401 calls) cdiaghg : 79.40s CPU 80.51s WALL ( 1737 calls) cegterg:over : 8.66s CPU 8.73s WALL ( 1401 calls) cegterg:upda : 7.06s CPU 7.03s WALL ( 1401 calls) cegterg:last : 2.92s CPU 2.87s WALL ( 360 calls) cdiaghg:chol : 5.08s CPU 5.23s WALL ( 1737 calls) cdiaghg:inve : 3.96s CPU 4.01s WALL ( 1737 calls) cdiaghg:para : 7.44s CPU 7.52s WALL ( 3474 calls) Called by h_psi: h_psi:vloc : 55.83s CPU 56.82s WALL ( 1761 calls) h_psi:vnl : 28.19s CPU 28.23s WALL ( 1761 calls) add_vuspsi : 15.68s CPU 15.69s WALL ( 1761 calls) General routines calbec : 16.74s CPU 16.79s WALL ( 2097 calls) fft : 0.43s CPU 0.42s WALL ( 449 calls) ffts : 0.04s CPU 0.02s WALL ( 116 calls) fftw : 57.09s CPU 57.89s WALL ( 685236 calls) interpolate : 0.14s CPU 0.13s WALL ( 116 calls) Parallel routines fft_scatter : 21.84s CPU 22.03s WALL ( 685801 calls) PWSCF : 4m 8.90s CPU 4m18.29s WALL This run was terminated on: 21:12:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=