Program PWSCF v.5.4.0 starts on 22Mar2017 at 6: 3:11 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 40 40 11 2247 2247 332 Max 41 41 13 2252 2252 335 Sum 2903 2903 813 161951 161951 24041 bravais-lattice index = 14 lattice parameter (alat) = 10.5556 a.u. unit-cell volume = 1147.0245 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.555560 celldm(2)= 1.000000 celldm(3)= 1.326229 celldm(4)= 0.338614 celldm(5)= 0.338614 celldm(6)= 0.607658 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.607658 0.794199 0.000000 ) a(3) = ( 0.449080 0.221850 1.228004 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.765121 -0.227473 ) b(2) = ( 0.000000 1.259131 -0.227473 ) b(3) = ( 0.000000 0.000000 0.814330 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Li 3.00 6.94100 Li( 1.00) F 7.00 18.99840 F( 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= 76 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2035824), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.4071648), wk = 0.0069444 k( 4) = ( 0.0000000 0.2098552 -0.0379122), wk = 0.0138889 k( 5) = ( 0.0000000 0.2098552 0.1656702), wk = 0.0138889 k( 6) = ( 0.0000000 0.2098552 -0.4450770), wk = 0.0138889 k( 7) = ( 0.0000000 0.2098552 -0.2414946), wk = 0.0138889 k( 8) = ( 0.0000000 0.4197103 -0.0758244), wk = 0.0138889 k( 9) = ( 0.0000000 0.4197103 0.1277581), wk = 0.0138889 k( 10) = ( 0.0000000 0.4197103 -0.4829892), wk = 0.0138889 k( 11) = ( 0.0000000 0.4197103 -0.2794068), wk = 0.0138889 k( 12) = ( 0.0000000 -0.6295655 0.1137365), wk = 0.0069444 k( 13) = ( 0.0000000 -0.6295655 0.3173189), wk = 0.0138889 k( 14) = ( 0.0000000 -0.6295655 -0.2934283), wk = 0.0069444 k( 15) = ( 0.1666667 -0.1275202 -0.0379122), wk = 0.0138889 k( 16) = ( 0.1666667 -0.1275202 0.1656702), wk = 0.0138889 k( 17) = ( 0.1666667 -0.1275202 -0.4450770), wk = 0.0138889 k( 18) = ( 0.1666667 -0.1275202 -0.2414946), wk = 0.0138889 k( 19) = ( 0.1666667 0.0823349 -0.0758244), wk = 0.0138889 k( 20) = ( 0.1666667 0.0823349 0.1277581), wk = 0.0138889 k( 21) = ( 0.1666667 0.0823349 -0.4829892), wk = 0.0138889 k( 22) = ( 0.1666667 0.0823349 -0.2794068), wk = 0.0138889 k( 23) = ( 0.1666667 0.2921901 -0.1137365), wk = 0.0138889 k( 24) = ( 0.1666667 0.2921901 0.0898459), wk = 0.0138889 k( 25) = ( 0.1666667 0.2921901 -0.5209014), wk = 0.0138889 k( 26) = ( 0.1666667 0.2921901 -0.3173189), wk = 0.0138889 k( 27) = ( 0.1666667 -0.7570857 0.0758244), wk = 0.0138889 k( 28) = ( 0.1666667 -0.7570857 0.2794068), wk = 0.0138889 k( 29) = ( 0.1666667 -0.7570857 -0.3313405), wk = 0.0138889 k( 30) = ( 0.1666667 -0.7570857 -0.1277581), wk = 0.0138889 k( 31) = ( 0.1666667 -0.5472305 0.0379122), wk = 0.0138889 k( 32) = ( 0.1666667 -0.5472305 0.2414946), wk = 0.0138889 k( 33) = ( 0.1666667 -0.5472305 -0.3692527), wk = 0.0138889 k( 34) = ( 0.1666667 -0.5472305 -0.1656702), wk = 0.0138889 k( 35) = ( 0.1666667 -0.3373754 -0.0000000), wk = 0.0138889 k( 36) = ( 0.1666667 -0.3373754 0.2035824), wk = 0.0138889 k( 37) = ( 0.1666667 -0.3373754 -0.4071648), wk = 0.0138889 k( 38) = ( 0.1666667 -0.3373754 -0.2035824), wk = 0.0138889 k( 39) = ( 0.3333333 -0.2550404 -0.0758244), wk = 0.0138889 k( 40) = ( 0.3333333 -0.2550404 0.1277581), wk = 0.0138889 k( 41) = ( 0.3333333 -0.2550404 -0.4829892), wk = 0.0138889 k( 42) = ( 0.3333333 -0.2550404 -0.2794068), wk = 0.0138889 k( 43) = ( 0.3333333 -0.0451853 -0.1137365), wk = 0.0138889 k( 44) = ( 0.3333333 -0.0451853 0.0898459), wk = 0.0138889 k( 45) = ( 0.3333333 -0.0451853 -0.5209014), wk = 0.0138889 k( 46) = ( 0.3333333 -0.0451853 -0.3173189), wk = 0.0138889 k( 47) = ( 0.3333333 0.1646699 -0.1516487), wk = 0.0138889 k( 48) = ( 0.3333333 0.1646699 0.0519337), wk = 0.0138889 k( 49) = ( 0.3333333 0.1646699 -0.5588135), wk = 0.0138889 k( 50) = ( 0.3333333 0.1646699 -0.3552311), wk = 0.0138889 k( 51) = ( 0.3333333 -0.8846059 0.0379122), wk = 0.0138889 k( 52) = ( 0.3333333 -0.8846059 0.2414946), wk = 0.0138889 k( 53) = ( 0.3333333 -0.8846059 -0.3692527), wk = 0.0138889 k( 54) = ( 0.3333333 -0.8846059 -0.1656702), wk = 0.0138889 k( 55) = ( 0.3333333 -0.6747507 0.0000000), wk = 0.0138889 k( 56) = ( 0.3333333 -0.6747507 0.2035824), wk = 0.0138889 k( 57) = ( 0.3333333 -0.6747507 -0.4071648), wk = 0.0138889 k( 58) = ( 0.3333333 -0.6747507 -0.2035824), wk = 0.0138889 k( 59) = ( 0.3333333 -0.4648956 -0.0379122), wk = 0.0138889 k( 60) = ( 0.3333333 -0.4648956 0.1656702), wk = 0.0138889 k( 61) = ( 0.3333333 -0.4648956 -0.4450770), wk = 0.0138889 k( 62) = ( 0.3333333 -0.4648956 -0.2414946), wk = 0.0138889 k( 63) = ( -0.5000000 0.3825607 0.1137365), wk = 0.0069444 k( 64) = ( -0.5000000 0.3825607 0.3173189), wk = 0.0138889 k( 65) = ( -0.5000000 0.3825607 -0.2934283), wk = 0.0069444 k( 66) = ( -0.5000000 0.5924158 0.0758244), wk = 0.0138889 k( 67) = ( -0.5000000 0.5924158 0.2794068), wk = 0.0138889 k( 68) = ( -0.5000000 0.5924158 -0.3313405), wk = 0.0138889 k( 69) = ( -0.5000000 0.5924158 -0.1277581), wk = 0.0138889 k( 70) = ( -0.5000000 0.8022710 0.0379122), wk = 0.0138889 k( 71) = ( -0.5000000 0.8022710 0.2414946), wk = 0.0138889 k( 72) = ( -0.5000000 0.8022710 -0.3692527), wk = 0.0138889 k( 73) = ( -0.5000000 0.8022710 -0.1656702), wk = 0.0138889 k( 74) = ( -0.5000000 -0.2470048 0.2274731), wk = 0.0069444 k( 75) = ( -0.5000000 -0.2470048 0.4310555), wk = 0.0138889 k( 76) = ( -0.5000000 -0.2470048 -0.1796918), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0138889 k( 9) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0138889 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 11) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 15) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0138889 k( 17) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0138889 k( 18) = ( 0.1666667 0.0000000 -0.2500000), wk = 0.0138889 k( 19) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0138889 k( 21) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 22) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0138889 k( 23) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0138889 k( 24) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0138889 k( 25) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0138889 k( 26) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 30) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0138889 k( 31) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0138889 k( 33) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0138889 k( 35) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0138889 k( 36) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0138889 k( 37) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 38) = ( 0.1666667 -0.1666667 -0.2500000), wk = 0.0138889 k( 39) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0138889 k( 40) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0138889 k( 41) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0138889 k( 42) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0138889 k( 43) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0138889 k( 45) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0138889 k( 46) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0138889 k( 47) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 48) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0138889 k( 49) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 50) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0138889 k( 51) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0138889 k( 52) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0138889 k( 53) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 54) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0138889 k( 55) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0138889 k( 56) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0138889 k( 57) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 58) = ( 0.3333333 -0.3333333 -0.2500000), wk = 0.0138889 k( 59) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0138889 k( 60) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0138889 k( 61) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0138889 k( 62) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0138889 k( 63) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 64) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0138889 k( 65) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0069444 k( 66) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0138889 k( 67) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0138889 k( 68) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 69) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0138889 k( 70) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0138889 k( 71) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0138889 k( 72) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 73) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0138889 k( 74) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 75) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 76) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 161951 G-vectors FFT dimensions: ( 72, 72, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.25 Mb ( 610, 134) NL pseudopotentials 1.23 Mb ( 305, 264) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2250) G-vector shells 0.02 Mb ( 2181) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.99 Mb ( 610, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.08 Mb ( 264, 2, 134) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 111.98053, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 31.8 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 108.1 secs total energy = -956.06433561 Ry Harris-Foulkes estimate = -958.40314060 Ry estimated scf accuracy < 3.05744158 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-03, avg # of iterations = 3.0 total cpu time spent up to now is 203.4 secs total energy = -951.44094742 Ry Harris-Foulkes estimate = -962.19110905 Ry estimated scf accuracy < 44.11670032 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-03, avg # of iterations = 2.9 total cpu time spent up to now is 292.4 secs total energy = -957.75623186 Ry Harris-Foulkes estimate = -958.07464090 Ry estimated scf accuracy < 1.43776433 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 2.0 total cpu time spent up to now is 357.3 secs total energy = -957.69121424 Ry Harris-Foulkes estimate = -957.86341149 Ry estimated scf accuracy < 2.06132425 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.0 total cpu time spent up to now is 419.5 secs total energy = -957.61067115 Ry Harris-Foulkes estimate = -958.16785507 Ry estimated scf accuracy < 16.90434725 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.0 total cpu time spent up to now is 481.2 secs total energy = -957.75813395 Ry Harris-Foulkes estimate = -957.81422996 Ry estimated scf accuracy < 0.57966947 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-04, avg # of iterations = 1.0 total cpu time spent up to now is 544.2 secs total energy = -957.72620063 Ry Harris-Foulkes estimate = -957.77996356 Ry estimated scf accuracy < 1.29738247 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-04, avg # of iterations = 1.0 total cpu time spent up to now is 604.0 secs total energy = -957.73641624 Ry Harris-Foulkes estimate = -957.76236452 Ry estimated scf accuracy < 1.73178179 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-04, avg # of iterations = 1.0 total cpu time spent up to now is 664.8 secs total energy = -957.74577515 Ry Harris-Foulkes estimate = -957.74885011 Ry estimated scf accuracy < 0.09755765 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-05, avg # of iterations = 1.0 total cpu time spent up to now is 726.3 secs total energy = -957.74212114 Ry Harris-Foulkes estimate = -957.74656293 Ry estimated scf accuracy < 0.04973019 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-05, avg # of iterations = 1.3 total cpu time spent up to now is 791.5 secs total energy = -957.73832958 Ry Harris-Foulkes estimate = -957.74525473 Ry estimated scf accuracy < 0.06400729 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-05, avg # of iterations = 1.2 total cpu time spent up to now is 853.2 secs total energy = -957.74116002 Ry Harris-Foulkes estimate = -957.74274753 Ry estimated scf accuracy < 0.01782426 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-05, avg # of iterations = 1.5 total cpu time spent up to now is 916.8 secs total energy = -957.74144748 Ry Harris-Foulkes estimate = -957.74271462 Ry estimated scf accuracy < 0.07548242 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-05, avg # of iterations = 1.1 total cpu time spent up to now is 978.2 secs total energy = -957.74160429 Ry Harris-Foulkes estimate = -957.74220299 Ry estimated scf accuracy < 0.04596214 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-05, avg # of iterations = 1.1 total cpu time spent up to now is 1040.8 secs total energy = -957.74181300 Ry Harris-Foulkes estimate = -957.74199047 Ry estimated scf accuracy < 0.00741345 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-06, avg # of iterations = 1.4 total cpu time spent up to now is 1103.1 secs total energy = -957.74180198 Ry Harris-Foulkes estimate = -957.74202700 Ry estimated scf accuracy < 0.00342795 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-06, avg # of iterations = 1.3 total cpu time spent up to now is 1166.6 secs total energy = -957.74167684 Ry Harris-Foulkes estimate = -957.74206653 Ry estimated scf accuracy < 0.02708312 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1227.4 secs total energy = -957.74178950 Ry Harris-Foulkes estimate = -957.74207470 Ry estimated scf accuracy < 0.00878330 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1286.5 secs total energy = -957.74180137 Ry Harris-Foulkes estimate = -957.74203822 Ry estimated scf accuracy < 0.01525658 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1344.7 secs total energy = -957.74192083 Ry Harris-Foulkes estimate = -957.74192888 Ry estimated scf accuracy < 0.00019702 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1405.4 secs total energy = -957.74192186 Ry Harris-Foulkes estimate = -957.74192513 Ry estimated scf accuracy < 0.00009593 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1465.6 secs total energy = -957.74192242 Ry Harris-Foulkes estimate = -957.74192382 Ry estimated scf accuracy < 0.00001092 Ry iteration # 23 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1525.3 secs total energy = -957.74192192 Ry Harris-Foulkes estimate = -957.74192412 Ry estimated scf accuracy < 0.00002165 Ry iteration # 24 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1586.4 secs total energy = -957.74192238 Ry Harris-Foulkes estimate = -957.74192378 Ry estimated scf accuracy < 0.00005918 Ry iteration # 25 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1645.6 secs total energy = -957.74192262 Ry Harris-Foulkes estimate = -957.74192331 Ry estimated scf accuracy < 0.00002535 Ry iteration # 26 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1707.3 secs total energy = -957.74192101 Ry Harris-Foulkes estimate = -957.74192534 Ry estimated scf accuracy < 0.00007529 Ry iteration # 27 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1769.1 secs total energy = -957.74192306 Ry Harris-Foulkes estimate = -957.74192314 Ry estimated scf accuracy < 0.00000169 Ry iteration # 28 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1829.1 secs total energy = -957.74192289 Ry Harris-Foulkes estimate = -957.74192328 Ry estimated scf accuracy < 0.00002930 Ry iteration # 29 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1888.7 secs total energy = -957.74192301 Ry Harris-Foulkes estimate = -957.74192313 Ry estimated scf accuracy < 0.00000572 Ry iteration # 30 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1950.2 secs total energy = -957.74192293 Ry Harris-Foulkes estimate = -957.74192327 Ry estimated scf accuracy < 0.00000740 Ry iteration # 31 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2013.2 secs total energy = -957.74192305 Ry Harris-Foulkes estimate = -957.74192315 Ry estimated scf accuracy < 0.00000154 Ry iteration # 32 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2076.1 secs total energy = -957.74192310 Ry Harris-Foulkes estimate = -957.74192310 Ry estimated scf accuracy < 0.00000002 Ry iteration # 33 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2143.0 secs total energy = -957.74192310 Ry Harris-Foulkes estimate = -957.74192310 Ry estimated scf accuracy < 0.00000010 Ry iteration # 34 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 1.0 total cpu time spent up to now is 2204.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20277 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0734 -44.0734 -44.0723 -44.0723 -42.9921 -42.9921 -42.9915 -42.9915 -42.6727 -42.6727 -42.6669 -42.6669 -39.7291 -39.7291 -39.7272 -39.7272 -39.7128 -39.7128 -39.7123 -39.7123 -19.3518 -19.3518 -19.0010 -19.0010 -18.9136 -18.9136 -18.8330 -18.8330 -18.6282 -18.6282 -18.6177 -18.6177 -18.5708 -18.5708 -18.5470 -18.5470 -18.4841 -18.4841 -18.3856 -18.3856 -2.1641 -2.1641 -2.0039 -2.0039 -1.9173 -1.9173 -1.7930 -1.7930 -1.7251 -1.7251 -1.6202 -1.6202 -1.3882 -1.3882 -1.3672 -1.3672 -1.3606 -1.3606 -1.1397 -1.1397 -1.0642 -1.0642 -0.9764 -0.9764 -0.7577 -0.7577 -0.7078 -0.7078 -0.6320 -0.6320 -0.2776 -0.2776 -0.2080 -0.2080 0.0268 0.0268 0.0770 0.0770 0.1062 0.1062 0.2364 0.2364 0.4029 0.4029 0.5370 0.5370 0.5491 0.5491 0.7478 0.7478 0.8036 0.8036 0.8723 0.8723 0.9191 0.9191 0.9879 0.9879 0.9968 0.9968 4.6066 4.6066 4.6501 4.6501 4.6930 4.6930 4.7040 4.7040 4.7568 4.7568 4.8145 4.8145 5.5830 5.5830 6.1980 6.1980 7.0124 7.0124 7.0589 7.0589 9.5805 9.5805 12.3166 12.3166 13.2495 13.2495 13.5232 13.5232 14.9907 14.9907 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 0.9997 0.9997 0.9924 0.9924 0.9832 0.9832 0.5468 0.5468 0.0171 0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2036 ( 20209 PWs) bands (ev): -74.3075 -74.3075 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9919 -42.9919 -42.9915 -42.9915 -42.6718 -42.6718 -42.6677 -42.6677 -39.7288 -39.7288 -39.7275 -39.7275 -39.7127 -39.7127 -39.7123 -39.7123 -19.3159 -19.3159 -19.0897 -19.0897 -18.8732 -18.8732 -18.8357 -18.8357 -18.6214 -18.6214 -18.5995 -18.5995 -18.5843 -18.5843 -18.5486 -18.5486 -18.4670 -18.4670 -18.3972 -18.3972 -2.1357 -2.1357 -1.9837 -1.9837 -1.9003 -1.9003 -1.7729 -1.7729 -1.6955 -1.6955 -1.6547 -1.6547 -1.5104 -1.5104 -1.4304 -1.4304 -1.3119 -1.3119 -1.2748 -1.2748 -1.0409 -1.0409 -0.9624 -0.9624 -0.7389 -0.7389 -0.6446 -0.6446 -0.4598 -0.4598 -0.3439 -0.3439 -0.2244 -0.2244 -0.1341 -0.1341 0.1343 0.1343 0.2596 0.2596 0.3462 0.3462 0.4823 0.4823 0.4968 0.4968 0.5598 0.5598 0.7341 0.7341 0.7680 0.7680 0.7901 0.7901 0.8296 0.8296 0.9608 0.9608 0.9839 0.9839 4.6261 4.6261 4.6731 4.6731 4.6977 4.6977 4.7061 4.7061 4.7615 4.7615 4.7998 4.7998 5.6639 5.6639 6.1008 6.1008 7.0152 7.0152 7.0513 7.0513 9.8433 9.8433 11.5492 11.5492 13.6927 13.6927 14.0348 14.0348 14.7544 14.7544 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 0.9999 0.9999 0.9982 0.9982 0.9894 0.9894 0.9804 0.9804 0.4619 0.4619 0.0487 0.0487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4072 ( 20196 PWs) bands (ev): -74.3074 -74.3074 -74.3074 -74.3074 -44.0728 -44.0728 -44.0728 -44.0728 -42.9917 -42.9917 -42.9917 -42.9917 -42.6697 -42.6697 -42.6697 -42.6697 -39.7282 -39.7282 -39.7282 -39.7282 -39.7125 -39.7125 -39.7125 -39.7125 -19.2184 -19.2184 -19.2184 -19.2184 -18.8460 -18.8460 -18.8460 -18.8460 -18.6061 -18.6061 -18.6061 -18.6061 -18.5665 -18.5665 -18.5665 -18.5665 -18.4292 -18.4292 -18.4292 -18.4292 -2.0551 -2.0551 -2.0551 -2.0551 -1.7934 -1.7934 -1.7934 -1.7934 -1.6519 -1.6519 -1.6519 -1.6519 -1.5518 -1.5518 -1.5518 -1.5518 -1.3602 -1.3602 -1.3602 -1.3602 -1.0036 -1.0036 -1.0036 -1.0036 -0.6524 -0.6524 -0.6524 -0.6524 -0.3925 -0.3925 -0.3925 -0.3925 -0.0799 -0.0799 -0.0799 -0.0799 0.2128 0.2128 0.2128 0.2128 0.4029 0.4029 0.4029 0.4029 0.5371 0.5371 0.5372 0.5372 0.6757 0.6757 0.6757 0.6757 0.8041 0.8041 0.8041 0.8041 0.9554 0.9554 0.9554 0.9554 4.6669 4.6669 4.6669 4.6669 4.7051 4.7051 4.7051 4.7051 4.7772 4.7772 4.7772 4.7772 5.8740 5.8740 5.8740 5.8740 7.0305 7.0305 7.0305 7.0305 10.5624 10.5624 10.5624 10.5624 14.2368 14.2368 14.2368 14.2368 14.8463 14.8463 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 0.9989 0.9989 0.9989 0.9989 0.9819 0.9819 0.9819 0.9819 0.2125 0.2125 0.2125 0.2125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2099-0.0379 ( 20242 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0733 -44.0733 -44.0723 -44.0723 -42.9921 -42.9921 -42.9915 -42.9915 -42.6727 -42.6727 -42.6668 -42.6668 -39.7285 -39.7285 -39.7267 -39.7267 -39.7134 -39.7134 -39.7128 -39.7128 -19.3214 -19.3214 -19.0069 -19.0069 -18.8987 -18.8987 -18.8329 -18.8329 -18.6340 -18.6340 -18.6184 -18.6184 -18.5699 -18.5699 -18.5528 -18.5528 -18.4953 -18.4953 -18.4081 -18.4081 -2.1612 -2.1612 -1.9855 -1.9855 -1.8540 -1.8540 -1.7968 -1.7968 -1.7020 -1.7020 -1.6294 -1.6294 -1.5559 -1.5559 -1.3745 -1.3745 -1.2975 -1.2975 -1.1621 -1.1621 -1.0805 -1.0805 -0.8953 -0.8953 -0.6721 -0.6721 -0.6471 -0.6471 -0.6177 -0.6177 -0.3350 -0.3350 -0.0519 -0.0519 0.0052 0.0052 0.0900 0.0900 0.1401 0.1401 0.2441 0.2441 0.3939 0.3939 0.4342 0.4342 0.5148 0.5148 0.6172 0.6172 0.8194 0.8194 0.8421 0.8421 0.8904 0.8904 0.9456 0.9456 0.9772 0.9772 4.6037 4.6037 4.6475 4.6475 4.7003 4.7003 4.7192 4.7192 4.7640 4.7640 4.8115 4.8115 5.5587 5.5587 6.2117 6.2117 7.0061 7.0061 7.0332 7.0332 9.8880 9.8880 12.4254 12.4254 13.3638 13.3638 13.6660 13.6660 14.3763 14.3763 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 0.9997 0.9997 0.9872 0.9872 0.9505 0.9505 0.4152 0.4152 0.0213 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2099 0.1657 ( 20228 PWs) bands (ev): -74.3075 -74.3075 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9920 -42.9920 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7283 -39.7283 -39.7269 -39.7269 -39.7132 -39.7132 -39.7129 -39.7129 -19.2943 -19.2943 -19.0697 -19.0697 -18.8662 -18.8662 -18.8400 -18.8400 -18.6369 -18.6369 -18.6069 -18.6069 -18.5820 -18.5820 -18.5381 -18.5381 -18.4872 -18.4872 -18.4172 -18.4172 -2.1378 -2.1378 -1.9903 -1.9903 -1.8787 -1.8787 -1.7694 -1.7694 -1.7173 -1.7173 -1.6155 -1.6155 -1.5918 -1.5918 -1.3537 -1.3537 -1.2975 -1.2975 -1.1760 -1.1760 -1.0940 -1.0940 -0.8919 -0.8919 -0.7092 -0.7092 -0.6653 -0.6653 -0.5100 -0.5100 -0.3469 -0.3469 -0.1543 -0.1543 -0.0027 -0.0027 0.0852 0.0852 0.2378 0.2378 0.3434 0.3434 0.4292 0.4292 0.4630 0.4630 0.5121 0.5121 0.5894 0.5894 0.7487 0.7487 0.8080 0.8080 0.8395 0.8395 0.9354 0.9354 0.9776 0.9776 4.6296 4.6296 4.6753 4.6753 4.7014 4.7014 4.7164 4.7164 4.7628 4.7628 4.7978 4.7978 5.6483 5.6483 6.1056 6.1056 7.0108 7.0108 7.0298 7.0298 10.0400 10.0400 11.9122 11.9122 13.6231 13.6231 13.8545 13.8545 14.5909 14.5909 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 0.9999 0.9999 0.9979 0.9979 0.9861 0.9861 0.9594 0.9594 0.4371 0.4371 0.0561 0.0561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2099-0.4451 ( 20238 PWs) bands (ev): -74.3075 -74.3075 -74.3075 -74.3075 -44.0729 -44.0729 -44.0728 -44.0728 -42.9918 -42.9918 -42.9918 -42.9918 -42.6698 -42.6698 -42.6697 -42.6697 -39.7277 -39.7277 -39.7275 -39.7275 -39.7131 -39.7131 -39.7130 -39.7130 -19.2070 -19.2070 -19.1852 -19.1852 -18.8550 -18.8550 -18.8424 -18.8424 -18.6162 -18.6162 -18.6137 -18.6137 -18.5775 -18.5775 -18.5460 -18.5460 -18.4518 -18.4518 -18.4435 -18.4435 -2.0866 -2.0866 -2.0497 -2.0497 -1.8085 -1.8085 -1.7507 -1.7507 -1.6732 -1.6732 -1.6418 -1.6418 -1.5954 -1.5954 -1.4653 -1.4653 -1.3528 -1.3528 -1.2898 -1.2898 -1.0045 -1.0045 -0.9366 -0.9366 -0.6588 -0.6588 -0.6100 -0.6100 -0.4946 -0.4946 -0.3014 -0.3014 -0.0700 -0.0700 -0.0199 -0.0199 0.1434 0.1434 0.1719 0.1719 0.3542 0.3542 0.4005 0.4005 0.5059 0.5059 0.5350 0.5350 0.6257 0.6257 0.6936 0.6936 0.7322 0.7322 0.7510 0.7510 0.9563 0.9563 0.9792 0.9792 4.6620 4.6620 4.6788 4.6788 4.7058 4.7058 4.7190 4.7190 4.7657 4.7657 4.7831 4.7831 5.8568 5.8568 5.8706 5.8706 7.0158 7.0158 7.0230 7.0230 10.6538 10.6538 10.9682 10.9682 13.9246 13.9246 14.2190 14.2190 14.5756 14.5756 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 0.9992 0.9992 0.9973 0.9973 0.9809 0.9809 0.9512 0.9512 0.3852 0.3852 0.1486 0.1486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2099-0.2415 ( 20223 PWs) bands (ev): -74.3075 -74.3075 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9920 -42.9920 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7282 -39.7282 -39.7270 -39.7270 -39.7133 -39.7133 -39.7128 -39.7128 -19.2807 -19.2807 -19.0884 -19.0884 -18.8774 -18.8774 -18.8337 -18.8337 -18.6289 -18.6289 -18.5951 -18.5951 -18.5724 -18.5724 -18.5663 -18.5663 -18.4759 -18.4759 -18.4197 -18.4197 -2.1397 -2.1397 -1.9957 -1.9957 -1.8481 -1.8481 -1.7346 -1.7346 -1.6538 -1.6538 -1.6235 -1.6235 -1.5728 -1.5728 -1.4729 -1.4729 -1.4534 -1.4534 -1.1687 -1.1687 -1.0386 -1.0386 -0.9149 -0.9149 -0.6811 -0.6811 -0.5539 -0.5539 -0.5144 -0.5144 -0.3155 -0.3155 -0.1914 -0.1914 -0.0169 -0.0169 0.0788 0.0788 0.2344 0.2344 0.3852 0.3852 0.4232 0.4232 0.4812 0.4812 0.5004 0.5004 0.6277 0.6277 0.6994 0.6994 0.7549 0.7549 0.8308 0.8308 0.9590 0.9590 0.9818 0.9818 4.6184 4.6184 4.6749 4.6749 4.7070 4.7070 4.7206 4.7206 4.7638 4.7638 4.7968 4.7968 5.6362 5.6362 6.1069 6.1069 7.0067 7.0067 7.0309 7.0309 10.2314 10.2314 11.5626 11.5626 13.9149 13.9149 14.1650 14.1650 14.2682 14.2682 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 0.9980 0.9980 0.9791 0.9791 0.9453 0.9453 0.4191 0.4191 0.0599 0.0599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4197-0.0758 ( 20237 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0734 -44.0734 -44.0724 -44.0724 -42.9921 -42.9921 -42.9915 -42.9915 -42.6727 -42.6727 -42.6669 -42.6669 -39.7271 -39.7271 -39.7255 -39.7255 -39.7147 -39.7147 -39.7140 -39.7140 -19.2484 -19.2484 -19.0241 -19.0241 -18.8681 -18.8681 -18.8341 -18.8341 -18.6577 -18.6577 -18.6021 -18.6021 -18.5921 -18.5921 -18.5617 -18.5617 -18.4968 -18.4968 -18.4652 -18.4652 -2.1973 -2.1973 -1.9857 -1.9857 -1.9135 -1.9135 -1.8182 -1.8182 -1.6135 -1.6135 -1.5142 -1.5142 -1.4521 -1.4521 -1.4184 -1.4184 -1.2269 -1.2269 -1.1712 -1.1712 -0.9989 -0.9989 -0.9637 -0.9637 -0.6268 -0.6268 -0.6151 -0.6151 -0.4955 -0.4955 -0.3194 -0.3194 -0.0563 -0.0563 0.0167 0.0167 0.0517 0.0517 0.1561 0.1561 0.1812 0.1812 0.2881 0.2881 0.4249 0.4249 0.4680 0.4680 0.5720 0.5720 0.7292 0.7292 0.7817 0.7817 0.8270 0.8270 0.8818 0.8818 0.9984 0.9984 4.5878 4.5878 4.6343 4.6343 4.7124 4.7124 4.7419 4.7419 4.7765 4.7765 4.8124 4.8124 5.5099 5.5099 6.2375 6.2375 6.9726 6.9726 7.0049 7.0049 10.7012 10.7012 12.7749 12.7749 13.1209 13.1209 13.6303 13.6303 14.0114 14.0115 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 0.9999 0.9999 0.9694 0.9694 0.7836 0.7836 0.2217 0.2217 0.0198 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4197 0.1278 ( 20225 PWs) bands (ev): -74.3075 -74.3075 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9920 -42.9920 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7269 -39.7269 -39.7257 -39.7257 -39.7145 -39.7145 -39.7142 -39.7142 -19.2287 -19.2287 -19.0531 -19.0531 -18.8602 -18.8602 -18.8417 -18.8417 -18.6503 -18.6503 -18.6092 -18.6092 -18.5961 -18.5961 -18.5438 -18.5438 -18.5056 -18.5056 -18.4618 -18.4618 -2.1632 -2.1632 -1.9894 -1.9894 -1.9311 -1.9311 -1.8221 -1.8221 -1.5884 -1.5884 -1.5193 -1.5193 -1.4818 -1.4818 -1.3868 -1.3868 -1.3003 -1.3003 -1.1454 -1.1454 -1.0342 -1.0342 -0.8877 -0.8877 -0.7223 -0.7223 -0.6132 -0.6132 -0.4801 -0.4801 -0.2491 -0.2491 -0.1117 -0.1117 -0.0150 -0.0150 0.1137 0.1137 0.2071 0.2071 0.2606 0.2606 0.3325 0.3325 0.4014 0.4014 0.4461 0.4461 0.5517 0.5517 0.6513 0.6513 0.7374 0.7374 0.8187 0.8187 0.9053 0.9053 0.9762 0.9762 4.6172 4.6172 4.6720 4.6720 4.7101 4.7101 4.7359 4.7359 4.7685 4.7685 4.8066 4.8066 5.6059 5.6059 6.1186 6.1186 6.9761 6.9761 7.0071 7.0071 10.7571 10.7571 12.5711 12.5711 13.4716 13.4716 13.5285 13.5285 13.8418 13.8418 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 0.9984 0.9984 0.9740 0.9740 0.8489 0.8489 0.3376 0.3376 0.0302 0.0302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4197-0.4830 ( 20233 PWs) bands (ev): -74.3075 -74.3075 -74.3075 -74.3075 -44.0729 -44.0729 -44.0729 -44.0729 -42.9918 -42.9918 -42.9918 -42.9918 -42.6698 -42.6698 -42.6697 -42.6697 -39.7264 -39.7264 -39.7262 -39.7262 -39.7144 -39.7144 -39.7143 -39.7143 -19.1600 -19.1600 -19.1321 -19.1321 -18.8695 -18.8695 -18.8418 -18.8418 -18.6381 -18.6381 -18.6283 -18.6283 -18.5770 -18.5770 -18.5327 -18.5327 -18.5008 -18.5008 -18.4700 -18.4700 -2.1091 -2.1091 -2.0529 -2.0529 -1.9011 -1.9011 -1.7941 -1.7941 -1.6852 -1.6852 -1.5502 -1.5502 -1.5234 -1.5234 -1.3473 -1.3473 -1.2056 -1.2056 -1.0945 -1.0945 -1.0091 -1.0091 -0.9246 -0.9246 -0.7356 -0.7356 -0.6637 -0.6637 -0.5008 -0.5008 -0.2340 -0.2340 -0.0438 -0.0438 0.0115 0.0115 0.0723 0.0723 0.1361 0.1361 0.2685 0.2685 0.3607 0.3607 0.4435 0.4435 0.4673 0.4673 0.5726 0.5726 0.6744 0.6744 0.6808 0.6808 0.7078 0.7078 0.9274 0.9274 0.9889 0.9889 4.6618 4.6618 4.6800 4.6800 4.7060 4.7060 4.7232 4.7232 4.7740 4.7740 4.8008 4.8008 5.8339 5.8339 5.8617 5.8617 6.9724 6.9724 7.0100 7.0100 11.2378 11.2378 11.7483 11.7483 13.2712 13.2712 13.8247 13.8247 14.0477 14.0478 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 0.9992 0.9992 0.9971 0.9971 0.9805 0.9805 0.9346 0.9346 0.2544 0.2544 0.0454 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4197-0.2794 ( 20245 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9920 -42.9920 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7268 -39.7268 -39.7258 -39.7258 -39.7146 -39.7146 -39.7141 -39.7141 -19.2113 -19.2113 -19.0715 -19.0715 -18.8770 -18.8770 -18.8361 -18.8361 -18.6514 -18.6514 -18.6114 -18.6114 -18.5721 -18.5721 -18.5562 -18.5562 -18.4856 -18.4856 -18.4777 -18.4777 -2.1736 -2.1736 -1.9901 -1.9901 -1.9156 -1.9156 -1.8206 -1.8206 -1.6133 -1.6133 -1.5952 -1.5952 -1.4627 -1.4627 -1.3772 -1.3772 -1.2827 -1.2827 -1.0620 -1.0620 -1.0092 -1.0092 -0.8965 -0.8965 -0.6506 -0.6506 -0.5841 -0.5841 -0.5368 -0.5368 -0.3393 -0.3393 -0.1490 -0.1490 -0.0332 -0.0332 0.0178 0.0178 0.1743 0.1743 0.3027 0.3027 0.4149 0.4149 0.4445 0.4445 0.4966 0.4966 0.5680 0.5680 0.6518 0.6518 0.6939 0.6939 0.7802 0.7802 0.9053 0.9053 1.0066 1.0066 4.6083 4.6083 4.6628 4.6628 4.7172 4.7172 4.7384 4.7384 4.7726 4.7726 4.8059 4.8059 5.5936 5.5936 6.1217 6.1217 6.9686 6.9686 7.0084 7.0084 11.0700 11.0700 11.9954 11.9954 13.0454 13.0454 13.9003 13.9003 14.3401 14.3401 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 0.9992 0.9992 0.9568 0.9568 0.8239 0.8239 0.2745 0.2745 0.0317 0.0317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6296 0.1137 ( 20252 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0734 -44.0734 -44.0724 -44.0724 -42.9921 -42.9921 -42.9915 -42.9915 -42.6727 -42.6727 -42.6669 -42.6669 -39.7263 -39.7263 -39.7248 -39.7248 -39.7154 -39.7154 -39.7148 -39.7148 -19.1995 -19.1995 -19.0405 -19.0405 -18.8525 -18.8525 -18.8356 -18.8356 -18.6792 -18.6792 -18.6024 -18.6024 -18.5752 -18.5752 -18.5649 -18.5649 -18.5168 -18.5168 -18.4895 -18.4895 -2.2302 -2.2302 -2.0128 -2.0128 -1.9633 -1.9633 -1.8488 -1.8488 -1.5080 -1.5080 -1.5005 -1.5005 -1.3856 -1.3856 -1.2630 -1.2630 -1.1341 -1.1341 -1.1201 -1.1201 -0.9571 -0.9571 -0.9211 -0.9211 -0.8542 -0.8542 -0.6252 -0.6252 -0.5119 -0.5119 -0.3801 -0.3801 -0.0819 -0.0819 -0.0581 -0.0581 0.0502 0.0502 0.1609 0.1609 0.1926 0.1926 0.3099 0.3099 0.4273 0.4273 0.5351 0.5351 0.5919 0.5919 0.6413 0.6413 0.7303 0.7303 0.7950 0.7950 0.8547 0.8547 1.0142 1.0142 4.5755 4.5755 4.6253 4.6253 4.7178 4.7178 4.7459 4.7459 4.7818 4.7818 4.8177 4.8177 5.4859 5.4859 6.2496 6.2496 6.9519 6.9519 6.9975 6.9975 11.5420 11.5420 12.2115 12.2115 13.1143 13.1143 13.7468 13.7468 13.9779 13.9779 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 0.9999 0.9999 0.9550 0.9550 0.7291 0.7291 0.1617 0.1617 0.0136 0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6296 0.3173 ( 20262 PWs) bands (ev): -74.3076 -74.3076 -74.3075 -74.3075 -44.0732 -44.0732 -44.0725 -44.0725 -42.9921 -42.9921 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7261 -39.7261 -39.7250 -39.7250 -39.7153 -39.7153 -39.7148 -39.7148 -19.1762 -19.1762 -19.0598 -19.0598 -18.8688 -18.8688 -18.8388 -18.8388 -18.6616 -18.6616 -18.6211 -18.6211 -18.5757 -18.5757 -18.5564 -18.5564 -18.5087 -18.5087 -18.4890 -18.4890 -2.1931 -2.1931 -1.9951 -1.9951 -1.9751 -1.9751 -1.8227 -1.8227 -1.6311 -1.6311 -1.4714 -1.4714 -1.4334 -1.4334 -1.2983 -1.2983 -1.1413 -1.1413 -1.0540 -1.0540 -0.9694 -0.9694 -0.9118 -0.9118 -0.7544 -0.7544 -0.6021 -0.6021 -0.5368 -0.5368 -0.4051 -0.4051 -0.1264 -0.1264 -0.0779 -0.0779 0.0693 0.0693 0.1804 0.1804 0.2855 0.2855 0.3628 0.3628 0.4070 0.4070 0.5025 0.5025 0.5665 0.5665 0.6029 0.6029 0.6893 0.6893 0.7823 0.7823 0.8708 0.8708 0.9978 0.9978 4.6031 4.6031 4.6604 4.6604 4.7170 4.7170 4.7403 4.7403 4.7765 4.7765 4.8163 4.8163 5.5786 5.5786 6.1281 6.1281 6.9510 6.9510 6.9977 6.9977 11.6743 11.6743 12.4269 12.4269 12.7360 12.7360 13.4551 13.4551 13.8521 13.8521 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 0.9993 0.9993 0.9574 0.9574 0.8020 0.8020 0.2214 0.2214 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6296-0.2934 ( 20262 PWs) bands (ev): -74.3075 -74.3075 -74.3075 -74.3075 -44.0729 -44.0729 -44.0729 -44.0729 -42.9918 -42.9918 -42.9918 -42.9918 -42.6698 -42.6698 -42.6698 -42.6698 -39.7256 -39.7256 -39.7255 -39.7255 -39.7151 -39.7151 -39.7151 -39.7151 -19.1274 -19.1274 -19.1065 -19.1065 -18.8810 -18.8810 -18.8412 -18.8412 -18.6430 -18.6430 -18.6393 -18.6393 -18.5758 -18.5758 -18.5516 -18.5516 -18.5034 -18.5034 -18.4870 -18.4870 -2.1277 -2.1277 -2.0572 -2.0572 -1.9305 -1.9305 -1.8133 -1.8133 -1.6468 -1.6468 -1.5276 -1.5276 -1.4608 -1.4608 -1.3612 -1.3612 -1.0771 -1.0771 -1.0360 -1.0360 -0.9579 -0.9579 -0.9329 -0.9329 -0.7677 -0.7677 -0.5678 -0.5678 -0.5556 -0.5556 -0.2629 -0.2629 -0.1554 -0.1554 -0.0818 -0.0818 0.0076 0.0076 0.2303 0.2303 0.3157 0.3157 0.3354 0.3354 0.4169 0.4169 0.4387 0.4387 0.5654 0.5654 0.6243 0.6243 0.6858 0.6858 0.6946 0.6946 0.9256 0.9256 0.9690 0.9690 4.6625 4.6625 4.6668 4.6668 4.7103 4.7103 4.7213 4.7213 4.7808 4.7808 4.8163 4.8163 5.8250 5.8250 5.8568 5.8568 6.9505 6.9505 6.9987 6.9987 12.0858 12.0858 12.1283 12.1283 12.9027 12.9027 12.9359 12.9359 13.8679 13.8679 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 0.9992 0.9992 0.9989 0.9989 0.9735 0.9735 0.9426 0.9426 0.1712 0.1712 0.0151 0.0151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1275-0.0379 ( 20242 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0733 -44.0733 -44.0723 -44.0723 -42.9921 -42.9921 -42.9915 -42.9915 -42.6727 -42.6727 -42.6668 -42.6668 -39.7285 -39.7285 -39.7267 -39.7267 -39.7134 -39.7134 -39.7128 -39.7128 -19.3214 -19.3214 -19.0069 -19.0069 -18.8987 -18.8987 -18.8329 -18.8329 -18.6340 -18.6340 -18.6184 -18.6184 -18.5699 -18.5699 -18.5528 -18.5528 -18.4953 -18.4953 -18.4081 -18.4081 -2.1612 -2.1612 -1.9855 -1.9855 -1.8540 -1.8540 -1.7968 -1.7968 -1.7020 -1.7020 -1.6294 -1.6294 -1.5559 -1.5559 -1.3745 -1.3745 -1.2975 -1.2975 -1.1621 -1.1621 -1.0805 -1.0805 -0.8953 -0.8953 -0.6721 -0.6721 -0.6471 -0.6471 -0.6177 -0.6177 -0.3350 -0.3350 -0.0519 -0.0519 0.0052 0.0052 0.0900 0.0900 0.1401 0.1401 0.2441 0.2441 0.3939 0.3939 0.4342 0.4342 0.5148 0.5148 0.6172 0.6172 0.8194 0.8194 0.8421 0.8421 0.8904 0.8904 0.9456 0.9456 0.9772 0.9772 4.6037 4.6037 4.6475 4.6475 4.7003 4.7003 4.7192 4.7192 4.7640 4.7640 4.8115 4.8115 5.5587 5.5587 6.2117 6.2117 7.0061 7.0061 7.0332 7.0332 9.8880 9.8880 12.4254 12.4254 13.3638 13.3638 13.6660 13.6660 14.3763 14.3763 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 0.9997 0.9997 0.9872 0.9872 0.9505 0.9505 0.4152 0.4152 0.0213 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1275 0.1657 ( 20228 PWs) bands (ev): -74.3075 -74.3075 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9920 -42.9920 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7283 -39.7283 -39.7269 -39.7269 -39.7132 -39.7132 -39.7129 -39.7129 -19.2943 -19.2943 -19.0697 -19.0697 -18.8662 -18.8662 -18.8400 -18.8400 -18.6369 -18.6369 -18.6069 -18.6069 -18.5820 -18.5820 -18.5381 -18.5381 -18.4872 -18.4872 -18.4172 -18.4172 -2.1378 -2.1378 -1.9903 -1.9903 -1.8787 -1.8787 -1.7694 -1.7694 -1.7173 -1.7173 -1.6155 -1.6155 -1.5918 -1.5918 -1.3537 -1.3537 -1.2975 -1.2975 -1.1760 -1.1760 -1.0940 -1.0940 -0.8919 -0.8919 -0.7092 -0.7092 -0.6653 -0.6653 -0.5100 -0.5100 -0.3469 -0.3469 -0.1543 -0.1543 -0.0027 -0.0027 0.0852 0.0852 0.2378 0.2378 0.3434 0.3434 0.4292 0.4292 0.4630 0.4630 0.5121 0.5121 0.5894 0.5894 0.7487 0.7487 0.8080 0.8080 0.8395 0.8395 0.9354 0.9354 0.9776 0.9776 4.6296 4.6296 4.6753 4.6753 4.7014 4.7014 4.7164 4.7164 4.7628 4.7628 4.7978 4.7978 5.6483 5.6483 6.1056 6.1056 7.0108 7.0108 7.0298 7.0298 10.0400 10.0400 11.9122 11.9122 13.6231 13.6231 13.8545 13.8545 14.5909 14.5909 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 0.9999 0.9999 0.9979 0.9979 0.9861 0.9861 0.9594 0.9594 0.4371 0.4371 0.0561 0.0561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1275-0.4451 ( 20238 PWs) bands (ev): -74.3075 -74.3075 -74.3075 -74.3075 -44.0729 -44.0729 -44.0728 -44.0728 -42.9918 -42.9918 -42.9918 -42.9918 -42.6698 -42.6698 -42.6697 -42.6697 -39.7277 -39.7277 -39.7275 -39.7275 -39.7131 -39.7131 -39.7130 -39.7130 -19.2070 -19.2070 -19.1852 -19.1852 -18.8550 -18.8550 -18.8424 -18.8424 -18.6162 -18.6162 -18.6137 -18.6137 -18.5776 -18.5776 -18.5460 -18.5460 -18.4518 -18.4518 -18.4435 -18.4435 -2.0866 -2.0866 -2.0497 -2.0497 -1.8085 -1.8085 -1.7507 -1.7507 -1.6732 -1.6732 -1.6418 -1.6418 -1.5954 -1.5954 -1.4653 -1.4653 -1.3528 -1.3528 -1.2898 -1.2898 -1.0045 -1.0045 -0.9366 -0.9366 -0.6588 -0.6588 -0.6100 -0.6100 -0.4946 -0.4946 -0.3014 -0.3014 -0.0700 -0.0700 -0.0199 -0.0199 0.1434 0.1434 0.1719 0.1719 0.3542 0.3542 0.4005 0.4005 0.5059 0.5059 0.5350 0.5350 0.6257 0.6257 0.6936 0.6936 0.7322 0.7322 0.7510 0.7510 0.9563 0.9563 0.9792 0.9792 4.6620 4.6620 4.6788 4.6788 4.7058 4.7058 4.7190 4.7190 4.7657 4.7657 4.7831 4.7831 5.8568 5.8568 5.8706 5.8706 7.0158 7.0158 7.0230 7.0230 10.6538 10.6538 10.9682 10.9682 13.9246 13.9246 14.2190 14.2190 14.5756 14.5756 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 0.9992 0.9992 0.9973 0.9973 0.9809 0.9809 0.9512 0.9512 0.3852 0.3852 0.1486 0.1486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1275-0.2415 ( 20223 PWs) bands (ev): -74.3075 -74.3075 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9920 -42.9920 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7282 -39.7282 -39.7270 -39.7270 -39.7133 -39.7133 -39.7128 -39.7128 -19.2807 -19.2807 -19.0884 -19.0884 -18.8774 -18.8774 -18.8337 -18.8337 -18.6289 -18.6289 -18.5951 -18.5951 -18.5724 -18.5724 -18.5663 -18.5663 -18.4759 -18.4759 -18.4197 -18.4197 -2.1397 -2.1397 -1.9957 -1.9957 -1.8481 -1.8481 -1.7346 -1.7346 -1.6538 -1.6538 -1.6235 -1.6235 -1.5728 -1.5728 -1.4729 -1.4729 -1.4534 -1.4534 -1.1687 -1.1687 -1.0386 -1.0386 -0.9149 -0.9149 -0.6811 -0.6811 -0.5539 -0.5539 -0.5144 -0.5144 -0.3155 -0.3155 -0.1914 -0.1914 -0.0169 -0.0169 0.0788 0.0788 0.2344 0.2344 0.3852 0.3852 0.4232 0.4232 0.4812 0.4812 0.5004 0.5004 0.6277 0.6277 0.6994 0.6994 0.7549 0.7549 0.8308 0.8308 0.9590 0.9590 0.9818 0.9818 4.6184 4.6184 4.6749 4.6749 4.7070 4.7070 4.7206 4.7206 4.7638 4.7638 4.7968 4.7968 5.6362 5.6362 6.1069 6.1069 7.0067 7.0067 7.0309 7.0309 10.2314 10.2314 11.5626 11.5626 13.9149 13.9149 14.1650 14.1650 14.2681 14.2682 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 0.9980 0.9980 0.9791 0.9791 0.9453 0.9453 0.4191 0.4191 0.0599 0.0599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0823-0.0758 ( 20222 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0733 -44.0733 -44.0723 -44.0723 -42.9920 -42.9920 -42.9914 -42.9914 -42.6727 -42.6727 -42.6668 -42.6668 -39.7281 -39.7281 -39.7264 -39.7264 -39.7137 -39.7137 -39.7132 -39.7132 -19.3345 -19.3345 -19.0034 -19.0034 -18.9228 -18.9228 -18.8282 -18.8282 -18.6175 -18.6175 -18.6153 -18.6153 -18.5860 -18.5860 -18.5527 -18.5527 -18.4851 -18.4851 -18.3903 -18.3903 -2.1213 -2.1213 -1.9709 -1.9709 -1.9150 -1.9150 -1.7602 -1.7602 -1.6813 -1.6813 -1.5948 -1.5948 -1.4518 -1.4518 -1.3727 -1.3727 -1.3138 -1.3138 -1.2751 -1.2751 -1.1243 -1.1243 -0.8803 -0.8803 -0.7284 -0.7284 -0.6628 -0.6628 -0.5060 -0.5060 -0.2845 -0.2845 -0.2355 -0.2355 0.0205 0.0205 0.1296 0.1296 0.1419 0.1419 0.1790 0.1790 0.4016 0.4016 0.4483 0.4483 0.5468 0.5468 0.6726 0.6726 0.7479 0.7479 0.8617 0.8617 0.8685 0.8685 0.9413 0.9413 0.9718 0.9718 4.6074 4.6074 4.6523 4.6523 4.7011 4.7011 4.7245 4.7245 4.7679 4.7679 4.8191 4.8191 5.5674 5.5674 6.1946 6.1946 7.0083 7.0083 7.0565 7.0565 9.8629 9.8629 12.3138 12.3138 13.3314 13.3314 13.5963 13.5963 14.1175 14.1175 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 0.9996 0.9996 0.9864 0.9864 0.9283 0.9283 0.3475 0.3475 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0823 0.1278 ( 20235 PWs) bands (ev): -74.3075 -74.3075 -74.3075 -74.3075 -44.0732 -44.0732 -44.0725 -44.0725 -42.9919 -42.9919 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7280 -39.7280 -39.7265 -39.7265 -39.7136 -39.7136 -39.7133 -39.7133 -19.3137 -19.3137 -19.0694 -19.0694 -18.8681 -18.8681 -18.8386 -18.8386 -18.6418 -18.6418 -18.5968 -18.5968 -18.5939 -18.5939 -18.5328 -18.5328 -18.4777 -18.4777 -18.4032 -18.4032 -2.0928 -2.0928 -1.9901 -1.9901 -1.8878 -1.8878 -1.8078 -1.8078 -1.6711 -1.6711 -1.6580 -1.6580 -1.5365 -1.5365 -1.4033 -1.4033 -1.2113 -1.2113 -1.1417 -1.1417 -1.0242 -1.0242 -0.9545 -0.9545 -0.7254 -0.7254 -0.6859 -0.6859 -0.4937 -0.4937 -0.3404 -0.3404 -0.2337 -0.2337 -0.1063 -0.1063 0.1534 0.1534 0.1730 0.1730 0.2489 0.2489 0.4429 0.4429 0.4633 0.4633 0.5219 0.5219 0.7117 0.7117 0.7250 0.7250 0.7939 0.7939 0.8401 0.8401 0.9423 0.9423 0.9721 0.9721 4.6389 4.6389 4.6771 4.6771 4.7049 4.7049 4.7134 4.7134 4.7714 4.7714 4.8033 4.8033 5.6643 5.6643 6.0974 6.0974 7.0094 7.0094 7.0529 7.0529 9.9075 9.9075 12.0768 12.0768 13.0976 13.0976 13.8554 13.8554 14.5607 14.5607 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 0.9999 0.9999 0.9976 0.9976 0.9820 0.9820 0.9670 0.9670 0.2928 0.2928 0.0382 0.0382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0823-0.4830 ( 20224 PWs) bands (ev): -74.3075 -74.3075 -74.3074 -74.3074 -44.0728 -44.0728 -44.0728 -44.0728 -42.9918 -42.9918 -42.9917 -42.9917 -42.6698 -42.6698 -42.6697 -42.6697 -39.7274 -39.7274 -39.7271 -39.7271 -39.7136 -39.7136 -39.7133 -39.7133 -19.2299 -19.2299 -19.1882 -19.1882 -18.8557 -18.8557 -18.8307 -18.8307 -18.6301 -18.6301 -18.6103 -18.6103 -18.5849 -18.5849 -18.5361 -18.5361 -18.4380 -18.4380 -18.4319 -18.4319 -2.0726 -2.0726 -2.0053 -2.0053 -1.8577 -1.8577 -1.8022 -1.8022 -1.6831 -1.6831 -1.5878 -1.5878 -1.5673 -1.5673 -1.4842 -1.4842 -1.2690 -1.2690 -1.2556 -1.2556 -1.0270 -1.0270 -0.8642 -0.8642 -0.6464 -0.6464 -0.6421 -0.6421 -0.4646 -0.4646 -0.4020 -0.4020 -0.1789 -0.1789 -0.1279 -0.1279 0.1855 0.1855 0.2546 0.2546 0.3044 0.3044 0.3687 0.3687 0.5259 0.5259 0.5449 0.5449 0.5711 0.5711 0.6886 0.6886 0.7592 0.7592 0.8387 0.8387 0.9282 0.9282 0.9618 0.9618 4.6587 4.6587 4.6855 4.6855 4.7097 4.7097 4.7187 4.7187 4.7804 4.7804 4.7887 4.7887 5.8606 5.8606 5.8792 5.8792 7.0198 7.0198 7.0365 7.0365 10.4503 10.4503 11.1081 11.1081 13.2792 13.2792 14.4524 14.4524 14.7697 14.7697 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 0.9994 0.9994 0.9956 0.9956 0.9746 0.9746 0.9522 0.9522 0.1756 0.1756 0.1041 0.1041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0823-0.2794 ( 20226 PWs) bands (ev): -74.3075 -74.3075 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9920 -42.9920 -42.9915 -42.9915 -42.6718 -42.6718 -42.6677 -42.6677 -39.7278 -39.7278 -39.7267 -39.7267 -39.7137 -39.7137 -39.7132 -39.7132 -19.2877 -19.2877 -19.1070 -19.1070 -18.8853 -18.8853 -18.8236 -18.8236 -18.6217 -18.6217 -18.6001 -18.6001 -18.5745 -18.5745 -18.5705 -18.5705 -18.4639 -18.4639 -18.4015 -18.4015 -2.0956 -2.0956 -2.0349 -2.0349 -1.8116 -1.8116 -1.7463 -1.7463 -1.6361 -1.6361 -1.6089 -1.6089 -1.5647 -1.5647 -1.4232 -1.4232 -1.3453 -1.3453 -1.3302 -1.3302 -1.1178 -1.1178 -0.8283 -0.8283 -0.6802 -0.6802 -0.6155 -0.6155 -0.4519 -0.4519 -0.2940 -0.2940 -0.2478 -0.2478 -0.1025 -0.1025 0.1247 0.1247 0.1908 0.1908 0.4271 0.4271 0.4421 0.4421 0.4726 0.4726 0.5163 0.5163 0.5680 0.5680 0.6929 0.6929 0.7543 0.7543 0.8658 0.8658 0.9274 0.9274 0.9740 0.9740 4.6156 4.6156 4.6792 4.6792 4.7078 4.7078 4.7269 4.7269 4.7728 4.7728 4.8054 4.8054 5.6394 5.6394 6.0993 6.0993 7.0168 7.0168 7.0414 7.0414 10.3045 10.3045 11.3508 11.3508 13.6710 13.6710 13.9197 13.9197 14.3533 14.3533 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 0.9973 0.9973 0.9779 0.9779 0.9160 0.9160 0.2714 0.2714 0.0328 0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2922-0.1137 ( 20249 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0734 -44.0734 -44.0724 -44.0724 -42.9921 -42.9921 -42.9915 -42.9915 -42.6727 -42.6727 -42.6668 -42.6668 -39.7269 -39.7269 -39.7252 -39.7252 -39.7150 -39.7150 -39.7143 -39.7143 -19.2928 -19.2928 -19.0099 -19.0099 -18.9151 -18.9151 -18.8233 -18.8233 -18.6285 -18.6285 -18.6168 -18.6168 -18.5993 -18.5993 -18.5493 -18.5493 -18.4914 -18.4914 -18.4171 -18.4171 -2.1114 -2.1114 -1.9423 -1.9423 -1.8500 -1.8500 -1.7792 -1.7792 -1.6650 -1.6650 -1.6101 -1.6101 -1.4958 -1.4958 -1.4330 -1.4330 -1.3876 -1.3876 -1.0791 -1.0791 -1.0184 -1.0184 -0.8474 -0.8474 -0.6947 -0.6947 -0.5927 -0.5927 -0.5583 -0.5583 -0.3252 -0.3252 -0.1059 -0.1059 -0.0203 -0.0203 0.0601 0.0601 0.1983 0.1983 0.2132 0.2132 0.3589 0.3589 0.3961 0.3961 0.4493 0.4493 0.6426 0.6426 0.7042 0.7042 0.7484 0.7484 0.8246 0.8246 0.9203 0.9203 0.9439 0.9439 4.6026 4.6026 4.6464 4.6464 4.7116 4.7116 4.7434 4.7434 4.7821 4.7821 4.8211 4.8211 5.5345 5.5345 6.2079 6.2079 6.9929 6.9929 7.0319 7.0319 10.4110 10.4110 12.4738 12.4738 13.4149 13.4149 13.5222 13.5222 13.6974 13.6974 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 0.9998 0.9998 0.9709 0.9709 0.7640 0.7640 0.1581 0.1581 0.0106 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2922 0.0898 ( 20239 PWs) bands (ev): -74.3075 -74.3075 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9920 -42.9920 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7267 -39.7267 -39.7253 -39.7253 -39.7148 -39.7148 -39.7145 -39.7145 -19.2771 -19.2771 -19.0584 -19.0584 -18.8686 -18.8686 -18.8381 -18.8381 -18.6467 -18.6467 -18.6122 -18.6122 -18.5867 -18.5867 -18.5316 -18.5316 -18.4960 -18.4960 -18.4282 -18.4282 -2.0783 -2.0783 -1.9597 -1.9597 -1.8695 -1.8695 -1.7966 -1.7966 -1.7037 -1.7037 -1.6048 -1.6048 -1.5030 -1.5030 -1.3827 -1.3827 -1.2511 -1.2511 -1.1150 -1.1150 -1.0549 -1.0549 -0.9166 -0.9166 -0.6948 -0.6948 -0.6414 -0.6414 -0.5204 -0.5204 -0.2666 -0.2666 -0.1498 -0.1498 0.0060 0.0060 0.0966 0.0966 0.1232 0.1232 0.2929 0.2929 0.3268 0.3268 0.4260 0.4260 0.4708 0.4708 0.6136 0.6136 0.6849 0.6849 0.7235 0.7235 0.7969 0.7969 0.9046 0.9046 0.9590 0.9590 4.6368 4.6368 4.6807 4.6807 4.7132 4.7132 4.7314 4.7314 4.7776 4.7776 4.8078 4.8078 5.6372 5.6372 6.1012 6.1012 6.9978 6.9978 7.0309 7.0309 10.3582 10.3582 12.5379 12.5379 12.9809 12.9809 13.7829 13.7829 13.9718 13.9718 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 0.9999 0.9999 0.9969 0.9969 0.9675 0.9675 0.8864 0.8864 0.2073 0.2073 0.0277 0.0277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2922-0.5209 ( 20233 PWs) bands (ev): -74.3075 -74.3075 -74.3074 -74.3074 -44.0729 -44.0729 -44.0728 -44.0728 -42.9918 -42.9918 -42.9917 -42.9917 -42.6698 -42.6698 -42.6697 -42.6697 -39.7262 -39.7262 -39.7259 -39.7259 -39.7148 -39.7148 -39.7145 -39.7145 -19.2039 -19.2039 -19.1589 -19.1589 -18.8612 -18.8612 -18.8281 -18.8281 -18.6542 -18.6542 -18.6184 -18.6184 -18.5720 -18.5720 -18.5309 -18.5309 -18.4659 -18.4659 -18.4499 -18.4499 -2.0572 -2.0572 -2.0095 -2.0095 -1.9015 -1.9015 -1.7492 -1.7492 -1.7099 -1.7099 -1.5985 -1.5985 -1.5085 -1.5085 -1.3659 -1.3659 -1.2125 -1.2125 -1.1972 -1.1972 -0.9975 -0.9975 -0.8642 -0.8642 -0.7372 -0.7372 -0.6551 -0.6551 -0.5134 -0.5134 -0.2950 -0.2950 -0.0814 -0.0814 -0.0321 -0.0321 0.1462 0.1462 0.1684 0.1684 0.2276 0.2276 0.3234 0.3234 0.4309 0.4309 0.4900 0.4900 0.5799 0.5799 0.6347 0.6347 0.7321 0.7321 0.7639 0.7639 0.9064 0.9064 0.9722 0.9722 4.6679 4.6679 4.6933 4.6933 4.7123 4.7123 4.7283 4.7283 4.7797 4.7797 4.7981 4.7981 5.8439 5.8439 5.8729 5.8729 7.0067 7.0067 7.0234 7.0234 10.7755 10.7755 11.6545 11.6545 12.9463 12.9463 13.9618 13.9618 14.5674 14.7892 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 0.9988 0.9988 0.9923 0.9923 0.9695 0.9695 0.9078 0.9078 0.1838 0.1838 0.0550 0.0550 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2922-0.3173 ( 20250 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9920 -42.9920 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7265 -39.7265 -39.7256 -39.7256 -39.7150 -39.7150 -39.7143 -39.7143 -19.2481 -19.2481 -19.0957 -19.0957 -18.8902 -18.8902 -18.8176 -18.8176 -18.6362 -18.6362 -18.6282 -18.6282 -18.5707 -18.5707 -18.5547 -18.5547 -18.4732 -18.4732 -18.4287 -18.4287 -2.0953 -2.0953 -2.0191 -2.0191 -1.7973 -1.7973 -1.7421 -1.7421 -1.7036 -1.7036 -1.6181 -1.6181 -1.5490 -1.5490 -1.4114 -1.4114 -1.3055 -1.3055 -1.1384 -1.1384 -1.0172 -1.0172 -0.8065 -0.8065 -0.6514 -0.6514 -0.5932 -0.5932 -0.5507 -0.5507 -0.3101 -0.3101 -0.2070 -0.2070 -0.0657 -0.0657 0.0805 0.0805 0.1929 0.1929 0.3187 0.3187 0.3837 0.3837 0.4196 0.4196 0.5050 0.5050 0.5936 0.5936 0.6044 0.6044 0.7213 0.7213 0.7793 0.7793 0.9355 0.9355 0.9632 0.9632 4.6161 4.6161 4.6770 4.6770 4.7162 4.7162 4.7422 4.7422 4.7812 4.7812 4.8095 4.8095 5.6114 5.6114 6.1070 6.1070 7.0006 7.0006 7.0256 7.0256 10.8849 10.8849 11.5622 11.5622 13.1634 13.1634 13.6549 13.6549 14.3006 14.3006 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 0.9977 0.9977 0.9597 0.9597 0.7796 0.7796 0.1672 0.1672 0.0244 0.0244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7571 0.0758 ( 20262 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0734 -44.0734 -44.0724 -44.0724 -42.9921 -42.9921 -42.9915 -42.9915 -42.6727 -42.6727 -42.6669 -42.6669 -39.7258 -39.7258 -39.7243 -39.7243 -39.7159 -39.7159 -39.7153 -39.7153 -19.2238 -19.2238 -19.0277 -19.0277 -18.8820 -18.8820 -18.8246 -18.8246 -18.6649 -18.6649 -18.6340 -18.6340 -18.5709 -18.5709 -18.5557 -18.5557 -18.4898 -18.4898 -18.4802 -18.4802 -2.1804 -2.1804 -1.9283 -1.9283 -1.9086 -1.9086 -1.8192 -1.8192 -1.6228 -1.6228 -1.5725 -1.5725 -1.4478 -1.4478 -1.3047 -1.3047 -1.2449 -1.2449 -1.1047 -1.1047 -1.0345 -1.0345 -0.7963 -0.7963 -0.6861 -0.6861 -0.5986 -0.5986 -0.5442 -0.5442 -0.2929 -0.2929 -0.1054 -0.1054 -0.0498 -0.0498 0.0730 0.0730 0.1203 0.1203 0.2195 0.2195 0.2567 0.2567 0.4478 0.4478 0.4734 0.4734 0.5816 0.5816 0.6585 0.6585 0.7025 0.7025 0.7686 0.7686 0.8350 0.8350 0.9972 0.9972 4.5916 4.5916 4.6295 4.6295 4.7206 4.7206 4.7525 4.7525 4.7864 4.7864 4.8216 4.8216 5.4946 5.4946 6.2369 6.2369 6.9653 6.9653 7.0024 7.0024 11.3338 11.3338 12.6025 12.6025 12.9062 12.9062 13.3678 13.3678 13.7592 13.7592 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 0.9999 0.9999 0.9454 0.9454 0.6242 0.6242 0.1209 0.1209 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7571 0.2794 ( 20249 PWs) bands (ev): -74.3076 -74.3076 -74.3075 -74.3075 -44.0732 -44.0732 -44.0725 -44.0725 -42.9920 -42.9920 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7257 -39.7257 -39.7244 -39.7244 -39.7158 -39.7158 -39.7154 -39.7154 -19.2083 -19.2083 -19.0532 -19.0532 -18.8650 -18.8650 -18.8402 -18.8402 -18.6564 -18.6564 -18.6287 -18.6287 -18.5800 -18.5800 -18.5422 -18.5422 -18.5007 -18.5007 -18.4790 -18.4790 -2.1390 -2.1390 -1.9633 -1.9633 -1.9348 -1.9348 -1.8225 -1.8225 -1.6238 -1.6238 -1.4829 -1.4829 -1.4237 -1.4237 -1.3322 -1.3322 -1.2519 -1.2519 -1.0949 -1.0949 -0.9745 -0.9745 -0.9609 -0.9609 -0.6795 -0.6795 -0.6385 -0.6385 -0.5081 -0.5081 -0.3487 -0.3487 -0.1568 -0.1568 0.0236 0.0236 0.1064 0.1064 0.2052 0.2052 0.2766 0.2766 0.3078 0.3078 0.4147 0.4147 0.4741 0.4741 0.5128 0.5128 0.6292 0.6292 0.6565 0.6565 0.7582 0.7582 0.8775 0.8775 0.9603 0.9603 4.6171 4.6171 4.6688 4.6688 4.7204 4.7204 4.7449 4.7449 4.7803 4.7803 4.8160 4.8160 5.5943 5.5943 6.1166 6.1166 6.9684 6.9684 6.9999 6.9999 11.2478 11.2478 12.9464 12.9464 13.1172 13.1172 13.2297 13.2297 13.5387 13.5387 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 0.9987 0.9987 0.9460 0.9460 0.7433 0.7433 0.1767 0.1767 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7571-0.3313 ( 20258 PWs) bands (ev): -74.3075 -74.3075 -74.3075 -74.3075 -44.0729 -44.0729 -44.0729 -44.0729 -42.9918 -42.9918 -42.9918 -42.9918 -42.6698 -42.6698 -42.6697 -42.6697 -39.7251 -39.7251 -39.7250 -39.7250 -39.7157 -39.7157 -39.7155 -39.7155 -19.1492 -19.1492 -19.1210 -19.1210 -18.8703 -18.8703 -18.8375 -18.8375 -18.6579 -18.6579 -18.6348 -18.6348 -18.5655 -18.5655 -18.5300 -18.5300 -18.5088 -18.5088 -18.4787 -18.4787 -2.0937 -2.0937 -2.0259 -2.0259 -1.9384 -1.9384 -1.7806 -1.7806 -1.5840 -1.5840 -1.5214 -1.5214 -1.4693 -1.4693 -1.3828 -1.3828 -1.1992 -1.1992 -1.1043 -1.1043 -0.9958 -0.9958 -0.8750 -0.8750 -0.7032 -0.7032 -0.6495 -0.6495 -0.5236 -0.5236 -0.3311 -0.3311 -0.0840 -0.0840 0.0682 0.0682 0.1246 0.1246 0.1435 0.1435 0.2698 0.2698 0.2862 0.2862 0.3910 0.3910 0.4392 0.4392 0.5346 0.5346 0.5949 0.5949 0.6786 0.6786 0.7229 0.7229 0.8822 0.8822 0.9660 0.9660 4.6676 4.6676 4.6829 4.6829 4.7095 4.7095 4.7312 4.7312 4.7837 4.7837 4.8115 4.8115 5.8298 5.8298 5.8582 5.8582 6.9691 6.9691 7.0029 7.0029 11.5540 11.5540 12.4242 12.4242 12.8436 12.8436 13.2733 13.2733 13.5189 13.5189 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 0.9988 0.9988 0.9964 0.9964 0.9750 0.9750 0.8879 0.8879 0.1433 0.1433 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7571-0.1278 ( 20264 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9921 -42.9921 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7255 -39.7255 -39.7246 -39.7246 -39.7159 -39.7159 -39.7153 -39.7153 -19.1902 -19.1902 -19.0705 -19.0705 -18.8866 -18.8866 -18.8234 -18.8234 -18.6543 -18.6543 -18.6476 -18.6476 -18.5669 -18.5669 -18.5400 -18.5400 -18.4942 -18.4942 -18.4798 -18.4798 -2.1598 -2.1598 -1.9636 -1.9636 -1.8936 -1.8936 -1.7795 -1.7795 -1.6490 -1.6490 -1.6000 -1.6000 -1.4875 -1.4875 -1.3133 -1.3133 -1.1900 -1.1900 -1.0801 -1.0801 -1.0495 -1.0495 -0.7594 -0.7594 -0.6813 -0.6813 -0.6474 -0.6474 -0.5296 -0.5296 -0.2286 -0.2286 -0.1637 -0.1637 -0.0562 -0.0562 0.0161 0.0161 0.1430 0.1430 0.2712 0.2712 0.3617 0.3617 0.4157 0.4157 0.4575 0.4575 0.5409 0.5409 0.6366 0.6366 0.6654 0.6654 0.7360 0.7360 0.8529 0.8529 0.9994 0.9994 4.6178 4.6178 4.6621 4.6621 4.7212 4.7212 4.7455 4.7455 4.7855 4.7855 4.8138 4.8138 5.5820 5.5820 6.1229 6.1229 6.9663 6.9663 7.0054 7.0054 11.7540 11.7540 12.1805 12.1805 12.6180 12.6180 13.1762 13.1762 13.9751 13.9751 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 0.9992 0.9992 0.9431 0.9431 0.7344 0.7344 0.1278 0.1278 0.0180 0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5472 0.0379 ( 20270 PWs) bands (ev): -74.3077 -74.3077 -74.3074 -74.3074 -44.0734 -44.0734 -44.0724 -44.0724 -42.9922 -42.9922 -42.9915 -42.9915 -42.6727 -42.6727 -42.6669 -42.6669 -39.7263 -39.7263 -39.7248 -39.7248 -39.7154 -39.7154 -39.7148 -39.7148 -19.2002 -19.2002 -19.0396 -19.0396 -18.8524 -18.8524 -18.8344 -18.8344 -18.6697 -18.6697 -18.6239 -18.6239 -18.5736 -18.5736 -18.5643 -18.5643 -18.5082 -18.5082 -18.4898 -18.4898 -2.2313 -2.2313 -1.9811 -1.9811 -1.9151 -1.9151 -1.8230 -1.8230 -1.6171 -1.6171 -1.5186 -1.5186 -1.4525 -1.4525 -1.2732 -1.2732 -1.2329 -1.2329 -1.0943 -1.0943 -0.9946 -0.9946 -0.8433 -0.8433 -0.7280 -0.7280 -0.5775 -0.5775 -0.5421 -0.5421 -0.3078 -0.3078 -0.0746 -0.0746 -0.0568 -0.0568 0.0711 0.0711 0.1702 0.1702 0.2007 0.2007 0.2587 0.2587 0.3925 0.3925 0.4681 0.4681 0.5780 0.5780 0.6837 0.6837 0.7436 0.7436 0.8029 0.8029 0.8128 0.8128 1.0217 1.0217 4.5822 4.5822 4.6286 4.6286 4.7190 4.7190 4.7498 4.7498 4.7765 4.7765 4.8125 4.8125 5.4863 5.4863 6.2513 6.2513 6.9670 6.9670 6.9882 6.9882 11.3471 11.3471 12.6557 12.6557 13.2103 13.2103 13.4369 13.4369 13.5826 13.5826 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 0.9999 0.9999 0.9511 0.9511 0.6685 0.6685 0.2212 0.2212 0.0197 0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5472 0.2415 ( 20251 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9921 -42.9921 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7261 -39.7261 -39.7250 -39.7250 -39.7153 -39.7153 -39.7148 -39.7148 -19.1761 -19.1761 -19.0606 -19.0606 -18.8619 -18.8619 -18.8448 -18.8448 -18.6673 -18.6673 -18.6205 -18.6205 -18.5635 -18.5635 -18.5583 -18.5583 -18.5101 -18.5101 -18.4930 -18.4930 -2.1913 -2.1913 -1.9939 -1.9939 -1.9587 -1.9587 -1.8564 -1.8564 -1.5520 -1.5520 -1.5219 -1.5219 -1.4349 -1.4349 -1.3183 -1.3183 -1.1697 -1.1697 -1.0816 -1.0816 -0.9353 -0.9353 -0.8770 -0.8770 -0.7191 -0.7191 -0.6069 -0.6069 -0.5575 -0.5575 -0.4321 -0.4321 -0.1665 -0.1665 -0.0252 -0.0252 0.0342 0.0342 0.2057 0.2057 0.2752 0.2752 0.4011 0.4011 0.4268 0.4268 0.4909 0.4909 0.5581 0.5581 0.6193 0.6193 0.6749 0.6749 0.7553 0.7553 0.8744 0.8744 1.0002 1.0002 4.6036 4.6036 4.6591 4.6591 4.7195 4.7195 4.7449 4.7449 4.7773 4.7773 4.8106 4.8106 5.5790 5.5790 6.1275 6.1275 6.9626 6.9626 6.9850 6.9850 11.6114 11.6114 12.5686 12.5686 12.7060 12.7060 13.5881 13.5881 13.7435 13.7435 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 0.9994 0.9994 0.9493 0.9493 0.7436 0.7436 0.2111 0.2111 0.0227 0.0227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5472-0.3693 ( 20241 PWs) bands (ev): -74.3075 -74.3075 -74.3075 -74.3075 -44.0729 -44.0729 -44.0729 -44.0729 -42.9918 -42.9918 -42.9918 -42.9918 -42.6698 -42.6698 -42.6697 -42.6697 -39.7256 -39.7256 -39.7255 -39.7255 -39.7151 -39.7151 -39.7151 -39.7151 -19.1226 -19.1226 -19.1122 -19.1122 -18.8713 -18.8713 -18.8514 -18.8514 -18.6448 -18.6448 -18.6423 -18.6423 -18.5627 -18.5627 -18.5501 -18.5501 -18.5043 -18.5043 -18.4946 -18.4946 -2.1127 -2.1127 -2.0667 -2.0667 -1.9274 -1.9274 -1.8532 -1.8532 -1.6279 -1.6279 -1.5207 -1.5207 -1.4195 -1.4195 -1.3735 -1.3735 -1.1185 -1.1185 -1.0614 -1.0614 -0.9033 -0.9033 -0.8832 -0.8832 -0.7044 -0.7044 -0.6379 -0.6379 -0.5647 -0.5647 -0.4578 -0.4578 -0.0760 -0.0760 -0.0409 -0.0409 0.0403 0.0403 0.1757 0.1757 0.3267 0.3267 0.3659 0.3659 0.4481 0.4481 0.4758 0.4758 0.5610 0.5610 0.5761 0.5761 0.6779 0.6779 0.6965 0.6965 0.9371 0.9371 0.9603 0.9603 4.6532 4.6532 4.6729 4.6729 4.7080 4.7080 4.7286 4.7286 4.7884 4.7884 4.8079 4.8079 5.8324 5.8324 5.8486 5.8486 6.9601 6.9601 6.9857 6.9857 12.0124 12.0124 12.1758 12.1758 12.7926 12.7926 13.3005 13.3005 13.5854 13.5854 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 0.9996 0.9996 0.9983 0.9983 0.9775 0.9775 0.9058 0.9058 0.1060 0.1060 0.0275 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5472-0.1657 ( 20264 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9921 -42.9921 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7261 -39.7261 -39.7250 -39.7250 -39.7153 -39.7153 -39.7149 -39.7149 -19.1768 -19.1768 -19.0593 -19.0593 -18.8690 -18.8690 -18.8364 -18.8364 -18.6574 -18.6574 -18.6327 -18.6327 -18.5752 -18.5752 -18.5553 -18.5553 -18.5041 -18.5041 -18.4899 -18.4899 -2.1988 -2.1988 -1.9860 -1.9860 -1.9084 -1.9084 -1.8124 -1.8124 -1.6388 -1.6388 -1.5566 -1.5566 -1.4657 -1.4657 -1.3035 -1.3035 -1.2482 -1.2482 -1.0634 -1.0634 -0.9602 -0.9602 -0.8221 -0.8221 -0.6931 -0.6931 -0.5955 -0.5955 -0.5441 -0.5441 -0.2744 -0.2744 -0.1911 -0.1911 -0.0659 -0.0659 0.0594 0.0594 0.1905 0.1905 0.2737 0.2737 0.3488 0.3488 0.3796 0.3796 0.5003 0.5003 0.5554 0.5554 0.6021 0.6021 0.7042 0.7042 0.7506 0.7506 0.8741 0.8741 1.0019 1.0019 4.6097 4.6097 4.6622 4.6622 4.7165 4.7165 4.7436 4.7436 4.7768 4.7768 4.8086 4.8086 5.5792 5.5792 6.1289 6.1289 6.9639 6.9639 6.9891 6.9891 11.4950 11.4950 12.8874 12.8874 12.9779 12.9779 13.1887 13.1887 13.3160 13.3160 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 0.9992 0.9992 0.9589 0.9589 0.7617 0.7617 0.2172 0.2172 0.0261 0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3374-0.0000 ( 20263 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0734 -44.0734 -44.0724 -44.0724 -42.9921 -42.9921 -42.9915 -42.9915 -42.6727 -42.6727 -42.6669 -42.6669 -39.7277 -39.7277 -39.7260 -39.7260 -39.7141 -39.7141 -39.7135 -39.7135 -19.2602 -19.2602 -19.0218 -19.0218 -18.8610 -18.8610 -18.8364 -18.8364 -18.6507 -18.6507 -18.6150 -18.6150 -18.5791 -18.5791 -18.5677 -18.5677 -18.5010 -18.5010 -18.4558 -18.4558 -2.2068 -2.2068 -1.9712 -1.9712 -1.9008 -1.9008 -1.8522 -1.8522 -1.5456 -1.5456 -1.5150 -1.5150 -1.5010 -1.5010 -1.4608 -1.4608 -1.4202 -1.4202 -1.1168 -1.1168 -0.9729 -0.9729 -0.8879 -0.8879 -0.6945 -0.6945 -0.5711 -0.5711 -0.5014 -0.5014 -0.3116 -0.3116 -0.0282 -0.0282 0.0097 0.0097 0.1224 0.1224 0.1456 0.1456 0.2002 0.2002 0.3059 0.3059 0.4317 0.4317 0.4566 0.4566 0.4659 0.4659 0.7939 0.7939 0.8129 0.8129 0.8686 0.8686 0.8751 0.8751 1.0043 1.0043 4.5913 4.5913 4.6386 4.6386 4.7103 4.7103 4.7348 4.7348 4.7676 4.7676 4.8056 4.8056 5.5175 5.5175 6.2392 6.2392 6.9880 6.9880 6.9999 6.9999 10.4548 10.4548 12.7794 12.7794 13.3368 13.3368 13.6908 13.6908 13.9471 13.9471 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 0.9999 0.9999 0.9736 0.9736 0.8588 0.8588 0.3533 0.3533 0.0324 0.0324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3374 0.2036 ( 20252 PWs) bands (ev): -74.3076 -74.3076 -74.3075 -74.3075 -44.0732 -44.0732 -44.0725 -44.0725 -42.9920 -42.9920 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7274 -39.7274 -39.7263 -39.7263 -39.7140 -39.7140 -39.7136 -39.7136 -19.2301 -19.2301 -19.0624 -19.0624 -18.8638 -18.8638 -18.8431 -18.8431 -18.6485 -18.6485 -18.6013 -18.6013 -18.5843 -18.5843 -18.5549 -18.5549 -18.4978 -18.4978 -18.4624 -18.4624 -2.1818 -2.1818 -1.9620 -1.9620 -1.9381 -1.9381 -1.8157 -1.8157 -1.6506 -1.6506 -1.5368 -1.5368 -1.5021 -1.5021 -1.4743 -1.4743 -1.1956 -1.1956 -1.1644 -1.1644 -1.0009 -1.0009 -0.9559 -0.9559 -0.6594 -0.6594 -0.5775 -0.5775 -0.5222 -0.5222 -0.2407 -0.2407 -0.1549 -0.1549 -0.0272 -0.0272 0.0480 0.0480 0.2559 0.2559 0.2654 0.2654 0.4048 0.4048 0.4441 0.4441 0.4721 0.4721 0.5238 0.5238 0.6679 0.6679 0.7546 0.7546 0.8009 0.8009 0.9348 0.9348 0.9977 0.9977 4.6139 4.6139 4.6670 4.6670 4.7135 4.7135 4.7320 4.7320 4.7656 4.7656 4.7965 4.7965 5.6056 5.6056 6.1203 6.1203 6.9896 6.9896 6.9964 6.9964 10.6874 10.6874 12.1325 12.1325 13.5663 13.5663 13.9072 13.9072 14.0998 14.0998 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 0.9989 0.9989 0.9668 0.9668 0.8822 0.8822 0.3879 0.3879 0.0615 0.0615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3374-0.4072 ( 20222 PWs) bands (ev): -74.3075 -74.3075 -74.3075 -74.3075 -44.0729 -44.0729 -44.0729 -44.0729 -42.9918 -42.9918 -42.9918 -42.9918 -42.6698 -42.6698 -42.6697 -42.6697 -39.7268 -39.7268 -39.7268 -39.7268 -39.7138 -39.7138 -39.7138 -39.7138 -19.1518 -19.1518 -19.1517 -19.1517 -18.8572 -18.8572 -18.8571 -18.8571 -18.6282 -18.6282 -18.6272 -18.6272 -18.5568 -18.5568 -18.5563 -18.5563 -18.4816 -18.4816 -18.4808 -18.4808 -2.0894 -2.0894 -2.0886 -2.0886 -1.8603 -1.8603 -1.8564 -1.8564 -1.6151 -1.6151 -1.6123 -1.6123 -1.4792 -1.4792 -1.4742 -1.4742 -1.1649 -1.1649 -1.1614 -1.1614 -0.9978 -0.9978 -0.9937 -0.9937 -0.5657 -0.5657 -0.5620 -0.5620 -0.4911 -0.4911 -0.4904 -0.4904 -0.0191 -0.0191 -0.0181 -0.0181 0.1167 0.1167 0.1199 0.1199 0.3446 0.3446 0.3510 0.3510 0.5232 0.5232 0.5305 0.5305 0.5889 0.5889 0.5956 0.5956 0.6971 0.6971 0.7007 0.7007 0.9760 0.9760 0.9824 0.9824 4.6570 4.6570 4.6761 4.6761 4.7108 4.7108 4.7197 4.7197 4.7757 4.7757 4.7859 4.7859 5.8492 5.8492 5.8495 5.8495 6.9923 6.9923 6.9924 6.9924 11.3057 11.3057 11.3065 11.3065 13.7501 13.7501 13.7525 13.7525 14.4848 14.4878 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 0.9995 0.9995 0.9978 0.9978 0.9725 0.9725 0.9488 0.9488 0.2314 0.2314 0.1247 0.1247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3374-0.2036 ( 20252 PWs) bands (ev): -74.3076 -74.3076 -74.3075 -74.3075 -44.0732 -44.0732 -44.0725 -44.0725 -42.9920 -42.9920 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7274 -39.7274 -39.7263 -39.7263 -39.7140 -39.7140 -39.7136 -39.7136 -19.2301 -19.2301 -19.0624 -19.0624 -18.8638 -18.8638 -18.8431 -18.8431 -18.6485 -18.6485 -18.6013 -18.6013 -18.5843 -18.5843 -18.5549 -18.5549 -18.4978 -18.4978 -18.4624 -18.4624 -2.1818 -2.1818 -1.9620 -1.9620 -1.9381 -1.9381 -1.8157 -1.8157 -1.6506 -1.6506 -1.5368 -1.5368 -1.5021 -1.5021 -1.4743 -1.4743 -1.1956 -1.1956 -1.1644 -1.1644 -1.0009 -1.0009 -0.9559 -0.9559 -0.6594 -0.6594 -0.5775 -0.5775 -0.5222 -0.5222 -0.2407 -0.2407 -0.1549 -0.1549 -0.0272 -0.0272 0.0480 0.0480 0.2559 0.2559 0.2654 0.2654 0.4048 0.4048 0.4441 0.4441 0.4721 0.4721 0.5238 0.5238 0.6679 0.6679 0.7546 0.7546 0.8009 0.8009 0.9348 0.9348 0.9977 0.9977 4.6139 4.6139 4.6670 4.6670 4.7135 4.7135 4.7320 4.7320 4.7656 4.7656 4.7965 4.7965 5.6056 5.6056 6.1203 6.1203 6.9896 6.9896 6.9964 6.9964 10.6874 10.6874 12.1325 12.1325 13.5663 13.5663 13.9072 13.9072 14.0998 14.0998 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 0.9989 0.9989 0.9668 0.9668 0.8822 0.8822 0.3879 0.3879 0.0615 0.0615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2550-0.0758 ( 20237 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0734 -44.0734 -44.0724 -44.0724 -42.9921 -42.9921 -42.9915 -42.9915 -42.6727 -42.6727 -42.6669 -42.6669 -39.7271 -39.7271 -39.7255 -39.7255 -39.7147 -39.7147 -39.7140 -39.7140 -19.2484 -19.2484 -19.0241 -19.0241 -18.8681 -18.8681 -18.8341 -18.8341 -18.6577 -18.6577 -18.6021 -18.6021 -18.5921 -18.5921 -18.5617 -18.5617 -18.4968 -18.4968 -18.4652 -18.4652 -2.1973 -2.1973 -1.9857 -1.9857 -1.9135 -1.9135 -1.8182 -1.8182 -1.6135 -1.6135 -1.5142 -1.5142 -1.4521 -1.4521 -1.4184 -1.4184 -1.2269 -1.2269 -1.1712 -1.1712 -0.9989 -0.9989 -0.9637 -0.9637 -0.6268 -0.6268 -0.6151 -0.6151 -0.4955 -0.4955 -0.3194 -0.3194 -0.0563 -0.0563 0.0167 0.0167 0.0517 0.0517 0.1561 0.1561 0.1811 0.1811 0.2881 0.2881 0.4249 0.4249 0.4680 0.4680 0.5720 0.5720 0.7292 0.7292 0.7817 0.7817 0.8270 0.8270 0.8818 0.8818 0.9984 0.9984 4.5878 4.5878 4.6343 4.6343 4.7124 4.7124 4.7419 4.7419 4.7765 4.7765 4.8124 4.8124 5.5099 5.5099 6.2375 6.2375 6.9726 6.9726 7.0049 7.0049 10.7012 10.7012 12.7749 12.7749 13.1209 13.1209 13.6303 13.6303 14.0115 14.0115 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 0.9999 0.9999 0.9694 0.9694 0.7836 0.7836 0.2217 0.2217 0.0198 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2550 0.1278 ( 20225 PWs) bands (ev): -74.3075 -74.3075 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9920 -42.9920 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7269 -39.7269 -39.7257 -39.7257 -39.7145 -39.7145 -39.7142 -39.7142 -19.2287 -19.2287 -19.0531 -19.0531 -18.8602 -18.8602 -18.8417 -18.8417 -18.6503 -18.6503 -18.6092 -18.6092 -18.5961 -18.5961 -18.5438 -18.5438 -18.5055 -18.5055 -18.4618 -18.4618 -2.1632 -2.1632 -1.9894 -1.9894 -1.9311 -1.9311 -1.8221 -1.8221 -1.5884 -1.5884 -1.5193 -1.5193 -1.4818 -1.4818 -1.3868 -1.3868 -1.3003 -1.3003 -1.1454 -1.1454 -1.0342 -1.0342 -0.8877 -0.8877 -0.7223 -0.7223 -0.6132 -0.6132 -0.4801 -0.4801 -0.2491 -0.2491 -0.1117 -0.1117 -0.0150 -0.0150 0.1137 0.1137 0.2071 0.2071 0.2606 0.2606 0.3325 0.3325 0.4014 0.4014 0.4461 0.4461 0.5517 0.5517 0.6513 0.6513 0.7373 0.7373 0.8186 0.8186 0.9053 0.9053 0.9762 0.9762 4.6172 4.6172 4.6720 4.6720 4.7101 4.7101 4.7359 4.7359 4.7685 4.7685 4.8066 4.8066 5.6059 5.6059 6.1186 6.1186 6.9761 6.9761 7.0070 7.0070 10.7571 10.7571 12.5711 12.5711 13.4716 13.4716 13.5285 13.5285 13.8418 13.8418 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 0.9984 0.9984 0.9740 0.9740 0.8489 0.8489 0.3376 0.3376 0.0302 0.0302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2550-0.4830 ( 20233 PWs) bands (ev): -74.3075 -74.3075 -74.3075 -74.3075 -44.0729 -44.0729 -44.0729 -44.0729 -42.9918 -42.9918 -42.9918 -42.9918 -42.6698 -42.6698 -42.6697 -42.6697 -39.7264 -39.7264 -39.7262 -39.7262 -39.7144 -39.7144 -39.7143 -39.7143 -19.1600 -19.1600 -19.1321 -19.1321 -18.8695 -18.8695 -18.8418 -18.8418 -18.6381 -18.6381 -18.6283 -18.6283 -18.5770 -18.5770 -18.5327 -18.5327 -18.5008 -18.5008 -18.4700 -18.4700 -2.1091 -2.1091 -2.0529 -2.0529 -1.9011 -1.9011 -1.7941 -1.7941 -1.6852 -1.6852 -1.5502 -1.5502 -1.5234 -1.5234 -1.3473 -1.3473 -1.2056 -1.2056 -1.0945 -1.0945 -1.0091 -1.0091 -0.9246 -0.9246 -0.7356 -0.7356 -0.6637 -0.6637 -0.5008 -0.5008 -0.2340 -0.2340 -0.0438 -0.0438 0.0115 0.0115 0.0723 0.0723 0.1361 0.1361 0.2685 0.2685 0.3607 0.3607 0.4435 0.4435 0.4673 0.4673 0.5726 0.5726 0.6744 0.6744 0.6808 0.6808 0.7078 0.7078 0.9274 0.9274 0.9889 0.9889 4.6618 4.6618 4.6800 4.6800 4.7060 4.7060 4.7232 4.7232 4.7740 4.7740 4.8008 4.8008 5.8339 5.8339 5.8617 5.8617 6.9724 6.9724 7.0100 7.0100 11.2378 11.2378 11.7483 11.7483 13.2712 13.2712 13.8247 13.8247 14.0477 14.0477 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 0.9992 0.9992 0.9971 0.9971 0.9805 0.9805 0.9346 0.9346 0.2544 0.2544 0.0454 0.0454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2550-0.2794 ( 20245 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9920 -42.9920 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7268 -39.7268 -39.7258 -39.7258 -39.7146 -39.7146 -39.7141 -39.7141 -19.2113 -19.2113 -19.0715 -19.0715 -18.8770 -18.8770 -18.8361 -18.8361 -18.6514 -18.6514 -18.6114 -18.6114 -18.5721 -18.5721 -18.5562 -18.5562 -18.4856 -18.4856 -18.4777 -18.4777 -2.1736 -2.1736 -1.9901 -1.9901 -1.9156 -1.9156 -1.8206 -1.8206 -1.6133 -1.6133 -1.5952 -1.5952 -1.4627 -1.4627 -1.3772 -1.3772 -1.2827 -1.2827 -1.0620 -1.0620 -1.0092 -1.0092 -0.8965 -0.8965 -0.6506 -0.6506 -0.5841 -0.5841 -0.5368 -0.5368 -0.3393 -0.3393 -0.1490 -0.1490 -0.0332 -0.0332 0.0178 0.0178 0.1743 0.1743 0.3027 0.3027 0.4149 0.4149 0.4445 0.4445 0.4966 0.4966 0.5680 0.5680 0.6518 0.6518 0.6939 0.6939 0.7802 0.7802 0.9053 0.9053 1.0066 1.0066 4.6083 4.6083 4.6628 4.6628 4.7172 4.7172 4.7384 4.7384 4.7726 4.7726 4.8059 4.8059 5.5936 5.5936 6.1217 6.1217 6.9686 6.9686 7.0084 7.0084 11.0700 11.0700 11.9954 11.9954 13.0454 13.0454 13.9003 13.9003 14.3591 14.3595 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 0.9992 0.9992 0.9568 0.9568 0.8239 0.8239 0.2745 0.2745 0.0317 0.0317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0452-0.1137 ( 20249 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0734 -44.0734 -44.0724 -44.0724 -42.9921 -42.9921 -42.9915 -42.9915 -42.6727 -42.6727 -42.6668 -42.6668 -39.7269 -39.7269 -39.7252 -39.7252 -39.7150 -39.7150 -39.7143 -39.7143 -19.2928 -19.2928 -19.0099 -19.0099 -18.9151 -18.9151 -18.8233 -18.8233 -18.6285 -18.6285 -18.6168 -18.6168 -18.5993 -18.5993 -18.5493 -18.5493 -18.4914 -18.4914 -18.4171 -18.4171 -2.1114 -2.1114 -1.9423 -1.9423 -1.8500 -1.8500 -1.7792 -1.7792 -1.6650 -1.6650 -1.6101 -1.6101 -1.4958 -1.4958 -1.4330 -1.4330 -1.3876 -1.3876 -1.0791 -1.0791 -1.0184 -1.0184 -0.8474 -0.8474 -0.6947 -0.6947 -0.5927 -0.5927 -0.5583 -0.5583 -0.3252 -0.3252 -0.1059 -0.1059 -0.0203 -0.0203 0.0601 0.0601 0.1983 0.1983 0.2132 0.2132 0.3589 0.3589 0.3961 0.3961 0.4493 0.4493 0.6426 0.6426 0.7042 0.7042 0.7484 0.7484 0.8246 0.8246 0.9203 0.9203 0.9439 0.9439 4.6026 4.6026 4.6464 4.6464 4.7116 4.7116 4.7434 4.7434 4.7821 4.7821 4.8211 4.8211 5.5345 5.5345 6.2079 6.2079 6.9929 6.9929 7.0319 7.0319 10.4110 10.4110 12.4738 12.4738 13.4149 13.4149 13.5222 13.5222 13.6974 13.6974 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 0.9998 0.9998 0.9709 0.9709 0.7640 0.7640 0.1580 0.1580 0.0106 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0452 0.0898 ( 20239 PWs) bands (ev): -74.3075 -74.3075 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9920 -42.9920 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7267 -39.7267 -39.7253 -39.7253 -39.7148 -39.7148 -39.7145 -39.7145 -19.2771 -19.2771 -19.0584 -19.0584 -18.8686 -18.8686 -18.8381 -18.8381 -18.6467 -18.6467 -18.6122 -18.6122 -18.5867 -18.5867 -18.5316 -18.5316 -18.4960 -18.4960 -18.4283 -18.4283 -2.0783 -2.0783 -1.9597 -1.9597 -1.8695 -1.8695 -1.7966 -1.7966 -1.7037 -1.7037 -1.6048 -1.6048 -1.5030 -1.5030 -1.3827 -1.3827 -1.2511 -1.2511 -1.1150 -1.1150 -1.0549 -1.0549 -0.9166 -0.9166 -0.6948 -0.6948 -0.6414 -0.6414 -0.5204 -0.5204 -0.2666 -0.2666 -0.1498 -0.1498 0.0060 0.0060 0.0966 0.0966 0.1232 0.1232 0.2929 0.2929 0.3268 0.3268 0.4260 0.4260 0.4708 0.4708 0.6136 0.6136 0.6849 0.6849 0.7235 0.7235 0.7969 0.7969 0.9046 0.9046 0.9590 0.9590 4.6368 4.6368 4.6807 4.6807 4.7132 4.7132 4.7314 4.7314 4.7776 4.7776 4.8078 4.8078 5.6372 5.6372 6.1012 6.1012 6.9978 6.9978 7.0309 7.0309 10.3582 10.3582 12.5379 12.5379 12.9809 12.9809 13.7829 13.7829 13.9718 13.9718 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 0.9999 0.9999 0.9969 0.9969 0.9675 0.9675 0.8864 0.8864 0.2073 0.2073 0.0277 0.0277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0452-0.5209 ( 20233 PWs) bands (ev): -74.3075 -74.3075 -74.3074 -74.3074 -44.0729 -44.0729 -44.0728 -44.0728 -42.9918 -42.9918 -42.9917 -42.9917 -42.6698 -42.6698 -42.6697 -42.6697 -39.7262 -39.7262 -39.7259 -39.7259 -39.7148 -39.7148 -39.7145 -39.7145 -19.2039 -19.2039 -19.1589 -19.1589 -18.8612 -18.8612 -18.8281 -18.8281 -18.6542 -18.6542 -18.6184 -18.6184 -18.5720 -18.5720 -18.5309 -18.5309 -18.4658 -18.4658 -18.4499 -18.4499 -2.0572 -2.0572 -2.0095 -2.0095 -1.9015 -1.9015 -1.7492 -1.7492 -1.7099 -1.7099 -1.5985 -1.5985 -1.5085 -1.5085 -1.3659 -1.3659 -1.2125 -1.2125 -1.1972 -1.1972 -0.9975 -0.9975 -0.8642 -0.8642 -0.7372 -0.7372 -0.6551 -0.6551 -0.5134 -0.5134 -0.2950 -0.2950 -0.0814 -0.0814 -0.0321 -0.0321 0.1462 0.1462 0.1684 0.1684 0.2276 0.2276 0.3234 0.3234 0.4309 0.4309 0.4900 0.4900 0.5799 0.5799 0.6347 0.6347 0.7321 0.7321 0.7639 0.7639 0.9064 0.9064 0.9722 0.9722 4.6679 4.6679 4.6933 4.6933 4.7123 4.7123 4.7283 4.7283 4.7797 4.7797 4.7981 4.7981 5.8439 5.8439 5.8729 5.8729 7.0068 7.0068 7.0234 7.0234 10.7755 10.7755 11.6545 11.6545 12.9463 12.9463 13.9618 13.9618 14.5674 14.5675 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 0.9988 0.9988 0.9923 0.9923 0.9695 0.9695 0.9078 0.9078 0.1838 0.1838 0.0550 0.0550 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0452-0.3173 ( 20250 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9920 -42.9920 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7265 -39.7265 -39.7256 -39.7256 -39.7150 -39.7150 -39.7143 -39.7143 -19.2481 -19.2481 -19.0957 -19.0957 -18.8902 -18.8902 -18.8176 -18.8176 -18.6362 -18.6362 -18.6282 -18.6282 -18.5707 -18.5707 -18.5547 -18.5547 -18.4732 -18.4732 -18.4287 -18.4287 -2.0953 -2.0953 -2.0191 -2.0191 -1.7973 -1.7973 -1.7421 -1.7421 -1.7036 -1.7036 -1.6181 -1.6181 -1.5490 -1.5490 -1.4114 -1.4114 -1.3055 -1.3055 -1.1384 -1.1384 -1.0172 -1.0172 -0.8065 -0.8065 -0.6514 -0.6514 -0.5932 -0.5932 -0.5507 -0.5507 -0.3101 -0.3101 -0.2070 -0.2070 -0.0656 -0.0656 0.0805 0.0805 0.1929 0.1929 0.3187 0.3187 0.3837 0.3837 0.4196 0.4196 0.5050 0.5050 0.5936 0.5936 0.6044 0.6044 0.7213 0.7213 0.7793 0.7793 0.9355 0.9355 0.9632 0.9632 4.6161 4.6161 4.6770 4.6770 4.7162 4.7162 4.7422 4.7422 4.7812 4.7812 4.8095 4.8095 5.6114 5.6114 6.1070 6.1070 7.0006 7.0006 7.0256 7.0256 10.8849 10.8849 11.5622 11.5622 13.1634 13.1634 13.6549 13.6549 14.3006 14.3006 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 0.9977 0.9977 0.9597 0.9597 0.7796 0.7796 0.1672 0.1672 0.0244 0.0244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1647-0.1516 ( 20243 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0733 -44.0733 -44.0723 -44.0723 -42.9921 -42.9921 -42.9915 -42.9915 -42.6727 -42.6727 -42.6668 -42.6668 -39.7257 -39.7257 -39.7241 -39.7241 -39.7161 -39.7161 -39.7155 -39.7155 -19.2976 -19.2976 -19.0050 -19.0050 -18.9431 -18.9431 -18.8094 -18.8094 -18.6441 -18.6441 -18.6105 -18.6105 -18.5978 -18.5978 -18.5515 -18.5515 -18.4866 -18.4866 -18.3968 -18.3968 -2.0671 -2.0671 -2.0225 -2.0225 -1.7947 -1.7947 -1.7815 -1.7815 -1.6718 -1.6718 -1.5086 -1.5086 -1.4313 -1.4313 -1.3339 -1.3339 -1.2832 -1.2832 -1.2744 -1.2744 -1.0784 -1.0784 -0.7569 -0.7569 -0.6893 -0.6893 -0.5604 -0.5604 -0.5008 -0.5008 -0.3582 -0.3582 -0.2962 -0.2962 -0.1828 -0.1828 0.1615 0.1615 0.1983 0.1983 0.2408 0.2408 0.3023 0.3023 0.4188 0.4188 0.4919 0.4919 0.5526 0.5526 0.6626 0.6626 0.7278 0.7278 0.8641 0.8641 0.8948 0.8948 0.9272 0.9272 4.6024 4.6024 4.6546 4.6546 4.7149 4.7149 4.7515 4.7515 4.7948 4.7948 4.8327 4.8327 5.5330 5.5330 6.1905 6.1905 7.0103 7.0103 7.0421 7.0421 10.6292 10.6292 12.4161 12.4161 12.9090 12.9090 13.1529 13.1529 13.9019 13.9019 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 0.9995 0.9995 0.9633 0.9633 0.6403 0.6403 0.0689 0.0689 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1647 0.0519 ( 20260 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9920 -42.9920 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7256 -39.7256 -39.7242 -39.7242 -39.7159 -39.7159 -39.7157 -39.7157 -19.2829 -19.2829 -19.0661 -19.0661 -18.8818 -18.8818 -18.8298 -18.8298 -18.6374 -18.6374 -18.6235 -18.6235 -18.5811 -18.5811 -18.5374 -18.5374 -18.4878 -18.4878 -18.4150 -18.4150 -2.0043 -2.0043 -1.9341 -1.9341 -1.8826 -1.8826 -1.7949 -1.7949 -1.7161 -1.7161 -1.6315 -1.6315 -1.4221 -1.4221 -1.3704 -1.3704 -1.2350 -1.2350 -1.2136 -1.2136 -1.0099 -1.0099 -0.7835 -0.7835 -0.7108 -0.7108 -0.5789 -0.5789 -0.4828 -0.4828 -0.2766 -0.2766 -0.2389 -0.2389 -0.1490 -0.1490 0.0782 0.0782 0.1965 0.1965 0.2222 0.2222 0.2746 0.2746 0.3667 0.3667 0.4830 0.4830 0.5682 0.5682 0.6204 0.6204 0.7570 0.7570 0.8554 0.8554 0.8828 0.8828 0.9510 0.9510 4.6458 4.6458 4.6837 4.6837 4.7190 4.7190 4.7414 4.7414 4.7889 4.7889 4.8145 4.8145 5.6401 5.6401 6.0927 6.0927 7.0070 7.0070 7.0453 7.0453 10.4626 10.4626 12.4602 12.4602 12.8151 12.8151 13.4635 13.4635 13.9288 13.9288 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 0.9998 0.9998 0.9962 0.9962 0.9512 0.9512 0.7896 0.7896 0.1022 0.1022 0.0171 0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1647-0.5588 ( 20246 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0729 -44.0729 -44.0728 -44.0728 -42.9918 -42.9918 -42.9917 -42.9917 -42.6698 -42.6698 -42.6697 -42.6697 -39.7251 -39.7251 -39.7247 -39.7247 -39.7160 -39.7160 -39.7156 -39.7156 -19.2123 -19.2123 -19.1689 -19.1689 -18.8573 -18.8573 -18.8234 -18.8234 -18.6659 -18.6659 -18.6173 -18.6173 -18.5655 -18.5655 -18.5321 -18.5321 -18.4518 -18.4518 -18.4483 -18.4483 -2.0002 -2.0002 -1.9688 -1.9688 -1.8646 -1.8646 -1.8172 -1.8172 -1.7426 -1.7426 -1.6605 -1.6605 -1.3963 -1.3963 -1.3611 -1.3611 -1.2248 -1.2248 -1.1103 -1.1103 -0.9301 -0.9301 -0.8193 -0.8193 -0.6812 -0.6812 -0.5957 -0.5957 -0.4877 -0.4877 -0.4441 -0.4441 -0.1914 -0.1914 -0.1414 -0.1414 0.1069 0.1069 0.1997 0.1997 0.2141 0.2141 0.3123 0.3123 0.4133 0.4133 0.4360 0.4360 0.5243 0.5243 0.5359 0.5359 0.7840 0.7840 0.8457 0.8457 0.8991 0.8991 0.9607 0.9607 4.6786 4.6786 4.6982 4.6982 4.7192 4.7192 4.7333 4.7333 4.7933 4.7933 4.8044 4.8044 5.8509 5.8509 5.8726 5.8726 7.0133 7.0133 7.0367 7.0367 10.7679 10.7679 11.9635 11.9635 12.2969 12.2969 14.1083 14.1083 14.4905 14.4905 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 0.9974 0.9974 0.9890 0.9890 0.9504 0.9504 0.8719 0.8719 0.0765 0.0765 0.0354 0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1647-0.3552 ( 20242 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9920 -42.9920 -42.9915 -42.9915 -42.6718 -42.6718 -42.6677 -42.6677 -39.7253 -39.7253 -39.7245 -39.7245 -39.7161 -39.7161 -39.7155 -39.7155 -19.2549 -19.2549 -19.1042 -19.1042 -18.8962 -18.8962 -18.8009 -18.8009 -18.6674 -18.6674 -18.6189 -18.6189 -18.5608 -18.5608 -18.5573 -18.5573 -18.4721 -18.4721 -18.4098 -18.4098 -2.0500 -2.0500 -2.0474 -2.0474 -1.8584 -1.8584 -1.7666 -1.7666 -1.6679 -1.6679 -1.5615 -1.5615 -1.3734 -1.3734 -1.3344 -1.3344 -1.3175 -1.3175 -1.1734 -1.1734 -1.0145 -1.0145 -0.6960 -0.6960 -0.6502 -0.6502 -0.5644 -0.5644 -0.5394 -0.5394 -0.4541 -0.4541 -0.3440 -0.3440 -0.2037 -0.2037 0.1066 0.1066 0.2161 0.2161 0.3491 0.3491 0.3715 0.3715 0.4229 0.4229 0.4478 0.4478 0.5352 0.5352 0.5967 0.5967 0.6741 0.6741 0.8576 0.8576 0.8997 0.8997 0.9627 0.9627 4.6182 4.6182 4.6828 4.6828 4.7210 4.7210 4.7482 4.7482 4.7949 4.7949 4.8226 4.8226 5.6130 5.6130 6.0978 6.0978 7.0225 7.0225 7.0277 7.0277 11.1747 11.1747 11.4973 11.4973 12.4842 12.4842 13.8358 13.8358 14.2163 14.2163 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 0.9964 0.9964 0.9438 0.9438 0.6941 0.6941 0.0686 0.0686 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8846 0.0379 ( 20248 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0733 -44.0733 -44.0724 -44.0724 -42.9921 -42.9921 -42.9915 -42.9915 -42.6727 -42.6727 -42.6668 -42.6668 -39.7246 -39.7246 -39.7231 -39.7231 -39.7172 -39.7172 -39.7165 -39.7165 -19.2618 -19.2618 -19.0104 -19.0104 -18.9326 -18.9326 -18.8006 -18.8006 -18.6735 -18.6735 -18.6271 -18.6271 -18.5817 -18.5817 -18.5495 -18.5495 -18.4879 -18.4879 -18.4231 -18.4231 -2.0775 -2.0775 -1.9565 -1.9565 -1.8540 -1.8540 -1.7386 -1.7386 -1.7157 -1.7157 -1.6199 -1.6199 -1.4195 -1.4195 -1.3759 -1.3759 -1.1753 -1.1753 -1.0459 -1.0459 -0.9867 -0.9867 -0.8801 -0.8801 -0.6509 -0.6509 -0.5902 -0.5902 -0.5090 -0.5090 -0.3944 -0.3944 -0.1904 -0.1904 -0.1560 -0.1560 0.1046 0.1046 0.1858 0.1858 0.2627 0.2627 0.3128 0.3128 0.3543 0.3543 0.4376 0.4376 0.5625 0.5625 0.6408 0.6408 0.6789 0.6789 0.7794 0.7794 0.8585 0.8585 0.9546 0.9546 4.6005 4.6005 4.6473 4.6473 4.7222 4.7222 4.7598 4.7598 4.7987 4.7987 4.8352 4.8352 5.5091 5.5091 6.2074 6.2074 6.9969 6.9969 7.0207 7.0207 11.3075 11.3075 12.4016 12.4016 12.6392 12.6392 13.2129 13.2129 13.4341 13.4341 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 0.9997 0.9997 0.9389 0.9389 0.4922 0.4922 0.0527 0.0527 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8846 0.2415 ( 20261 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9920 -42.9920 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7245 -39.7245 -39.7232 -39.7232 -39.7170 -39.7170 -39.7167 -39.7167 -19.2441 -19.2441 -19.0652 -19.0652 -18.8869 -18.8869 -18.8222 -18.8222 -18.6521 -18.6521 -18.6324 -18.6324 -18.5747 -18.5747 -18.5380 -18.5380 -18.4942 -18.4942 -18.4387 -18.4387 -2.0313 -2.0313 -1.9136 -1.9136 -1.8533 -1.8533 -1.8210 -1.8210 -1.7194 -1.7194 -1.5893 -1.5893 -1.4221 -1.4221 -1.3924 -1.3924 -1.2498 -1.2498 -1.0744 -1.0744 -0.9495 -0.9495 -0.7871 -0.7871 -0.7215 -0.7215 -0.6001 -0.6001 -0.5098 -0.5098 -0.3224 -0.3224 -0.2553 -0.2553 -0.0641 -0.0641 0.1042 0.1042 0.2063 0.2063 0.2308 0.2308 0.3134 0.3134 0.3660 0.3660 0.4363 0.4363 0.5138 0.5138 0.6272 0.6272 0.6721 0.6721 0.7527 0.7527 0.8984 0.8984 0.9241 0.9241 4.6387 4.6387 4.6794 4.6794 4.7249 4.7249 4.7505 4.7505 4.7938 4.7938 4.8187 4.8187 5.6125 5.6125 6.1009 6.1009 6.9969 6.9969 7.0209 7.0209 11.0845 11.0845 12.3660 12.3660 12.9314 12.9314 13.3094 13.3094 13.7311 13.7311 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 0.9999 0.9999 0.9972 0.9972 0.9264 0.9264 0.6574 0.6574 0.0740 0.0740 0.0126 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8846-0.3693 ( 20264 PWs) bands (ev): -74.3075 -74.3075 -74.3075 -74.3075 -44.0729 -44.0729 -44.0729 -44.0729 -42.9918 -42.9918 -42.9918 -42.9918 -42.6698 -42.6698 -42.6698 -42.6698 -39.7240 -39.7240 -39.7237 -39.7237 -39.7169 -39.7169 -39.7167 -39.7167 -19.1786 -19.1786 -19.1554 -19.1554 -18.8556 -18.8556 -18.8354 -18.8354 -18.6605 -18.6605 -18.6327 -18.6327 -18.5516 -18.5516 -18.5355 -18.5355 -18.4757 -18.4757 -18.4676 -18.4676 -1.9906 -1.9906 -1.9496 -1.9496 -1.9143 -1.9143 -1.7770 -1.7770 -1.6949 -1.6949 -1.6488 -1.6488 -1.3734 -1.3734 -1.3362 -1.3362 -1.2426 -1.2426 -1.1575 -1.1575 -0.8813 -0.8813 -0.7948 -0.7948 -0.7116 -0.7116 -0.6196 -0.6196 -0.5237 -0.5237 -0.4333 -0.4333 -0.0748 -0.0748 -0.0460 -0.0460 0.1322 0.1322 0.1730 0.1730 0.2331 0.2331 0.2659 0.2659 0.3201 0.3201 0.4184 0.4184 0.5082 0.5082 0.5357 0.5357 0.7411 0.7411 0.7645 0.7645 0.8824 0.8824 0.9390 0.9390 4.6875 4.6875 4.6987 4.6987 4.7201 4.7201 4.7336 4.7336 4.7958 4.7958 4.8055 4.8055 5.8447 5.8447 5.8601 5.8601 7.0039 7.0039 7.0159 7.0159 11.2713 11.2713 12.0237 12.0237 12.5834 12.5834 13.6053 13.6053 14.0079 14.0079 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 0.9950 0.9950 0.9885 0.9885 0.9472 0.9472 0.8693 0.8693 0.0645 0.0645 0.0325 0.0325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8846-0.1657 ( 20251 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9920 -42.9920 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7243 -39.7243 -39.7234 -39.7234 -39.7171 -39.7171 -39.7165 -39.7165 -19.2287 -19.2287 -19.0840 -19.0840 -18.8964 -18.8964 -18.8027 -18.8027 -18.6801 -18.6801 -18.6268 -18.6268 -18.5585 -18.5585 -18.5514 -18.5514 -18.4830 -18.4830 -18.4367 -18.4367 -2.0509 -2.0509 -1.9727 -1.9727 -1.9025 -1.9025 -1.7405 -1.7405 -1.7117 -1.7117 -1.5888 -1.5888 -1.3907 -1.3907 -1.3703 -1.3703 -1.2054 -1.2054 -1.0631 -1.0631 -0.9456 -0.9456 -0.8495 -0.8495 -0.6780 -0.6780 -0.5838 -0.5838 -0.5085 -0.5085 -0.3717 -0.3717 -0.2824 -0.2824 -0.1046 -0.1046 0.1067 0.1067 0.1932 0.1932 0.2338 0.2338 0.3445 0.3445 0.4033 0.4033 0.4329 0.4329 0.5440 0.5440 0.5522 0.5522 0.6947 0.6947 0.7366 0.7366 0.8865 0.8865 0.9619 0.9619 4.6272 4.6272 4.6783 4.6783 4.7247 4.7247 4.7545 4.7545 4.7960 4.7960 4.8222 4.8222 5.5991 5.5991 6.1054 6.1054 7.0033 7.0033 7.0162 7.0162 11.8202 11.8202 11.8755 11.8755 12.0792 12.0792 13.5177 13.5177 13.9996 13.9996 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 0.9999 0.9999 0.9974 0.9974 0.9277 0.9277 0.5880 0.5880 0.0635 0.0635 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6748 0.0000 ( 20279 PWs) bands (ev): -74.3077 -74.3077 -74.3074 -74.3074 -44.0734 -44.0734 -44.0724 -44.0724 -42.9922 -42.9922 -42.9915 -42.9915 -42.6727 -42.6727 -42.6669 -42.6669 -39.7250 -39.7250 -39.7235 -39.7235 -39.7167 -39.7167 -39.7160 -39.7160 -19.2109 -19.2109 -19.0291 -19.0291 -18.8891 -18.8891 -18.8151 -18.8151 -18.6690 -18.6690 -18.6564 -18.6564 -18.5618 -18.5618 -18.5511 -18.5511 -18.4893 -18.4893 -18.4835 -18.4835 -2.1751 -2.1751 -1.9099 -1.9099 -1.8434 -1.8434 -1.8058 -1.8058 -1.6362 -1.6362 -1.6242 -1.6242 -1.4525 -1.4525 -1.3695 -1.3695 -1.1413 -1.1413 -1.1226 -1.1226 -1.1151 -1.1151 -0.6770 -0.6770 -0.5975 -0.5975 -0.5896 -0.5896 -0.5708 -0.5708 -0.2735 -0.2735 -0.0556 -0.0556 -0.0430 -0.0430 0.0322 0.0322 0.0651 0.0651 0.1898 0.1898 0.2216 0.2216 0.3972 0.3972 0.4814 0.4814 0.6334 0.6334 0.6540 0.6540 0.6651 0.6651 0.7201 0.7201 0.7734 0.7734 1.0087 1.0087 4.5988 4.5988 4.6280 4.6280 4.7242 4.7242 4.7629 4.7629 4.7852 4.7852 4.8240 4.8240 5.4869 5.4869 6.2385 6.2385 6.9763 6.9763 6.9918 6.9918 11.9491 11.9491 12.3077 12.3077 12.8007 12.8007 13.0785 13.0785 13.5296 13.5296 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 0.9999 0.9999 0.9299 0.9299 0.4359 0.4359 0.1305 0.1305 0.0086 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6748 0.2036 ( 20293 PWs) bands (ev): -74.3077 -74.3077 -74.3075 -74.3075 -44.0732 -44.0732 -44.0726 -44.0726 -42.9921 -42.9921 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7248 -39.7248 -39.7237 -39.7237 -39.7166 -39.7166 -39.7161 -39.7161 -19.1885 -19.1885 -19.0616 -19.0616 -18.8811 -18.8811 -18.8255 -18.8255 -18.6683 -18.6683 -18.6429 -18.6429 -18.5607 -18.5607 -18.5435 -18.5435 -18.4966 -18.4966 -18.4867 -18.4867 -2.1398 -2.1398 -1.9566 -1.9566 -1.8779 -1.8779 -1.8149 -1.8149 -1.6022 -1.6022 -1.5360 -1.5360 -1.4682 -1.4682 -1.3613 -1.3613 -1.1850 -1.1850 -1.1289 -1.1289 -1.0454 -1.0454 -0.7122 -0.7122 -0.6827 -0.6827 -0.5907 -0.5907 -0.5504 -0.5504 -0.3210 -0.3210 -0.1912 -0.1912 -0.0038 -0.0038 0.0599 0.0599 0.1759 0.1759 0.2141 0.2141 0.3545 0.3545 0.4286 0.4286 0.4802 0.4802 0.5405 0.5405 0.5717 0.5717 0.6129 0.6129 0.7283 0.7283 0.8358 0.8358 0.9815 0.9815 4.6230 4.6230 4.6639 4.6639 4.7230 4.7230 4.7538 4.7538 4.7880 4.7880 4.8146 4.8146 5.5825 5.5825 6.1196 6.1196 6.9761 6.9761 6.9901 6.9901 11.9578 11.9578 12.5189 12.5189 12.6046 12.6046 13.0352 13.0352 13.6621 13.6621 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 0.9991 0.9991 0.9355 0.9355 0.6009 0.6009 0.1090 0.1090 0.0169 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6748-0.4072 ( 20254 PWs) bands (ev): -74.3075 -74.3075 -74.3075 -74.3075 -44.0729 -44.0729 -44.0729 -44.0729 -42.9918 -42.9918 -42.9918 -42.9918 -42.6698 -42.6698 -42.6698 -42.6698 -39.7243 -39.7243 -39.7243 -39.7243 -39.7164 -39.7164 -39.7164 -39.7164 -19.1300 -19.1300 -19.1297 -19.1297 -18.8548 -18.8548 -18.8548 -18.8548 -18.6504 -18.6504 -18.6501 -18.6501 -18.5452 -18.5452 -18.5443 -18.5443 -18.4985 -18.4985 -18.4976 -18.4976 -2.0452 -2.0452 -2.0444 -2.0444 -1.8802 -1.8802 -1.8786 -1.8786 -1.5291 -1.5291 -1.5267 -1.5267 -1.3853 -1.3853 -1.3793 -1.3793 -1.1996 -1.1996 -1.1975 -1.1975 -0.8655 -0.8655 -0.8609 -0.8609 -0.6610 -0.6610 -0.6585 -0.6585 -0.5338 -0.5338 -0.5285 -0.5285 0.0149 0.0149 0.0277 0.0277 0.1250 0.1250 0.1271 0.1271 0.3224 0.3224 0.3250 0.3250 0.4047 0.4047 0.4074 0.4074 0.4971 0.4971 0.5025 0.5025 0.6901 0.6901 0.6916 0.6916 0.9146 0.9146 0.9172 0.9172 4.6693 4.6693 4.6854 4.6854 4.7115 4.7115 4.7355 4.7355 4.7990 4.7990 4.8065 4.8065 5.8410 5.8410 5.8423 5.8423 6.9823 6.9823 6.9823 6.9823 12.1381 12.1381 12.1399 12.1399 13.0965 13.0965 13.0968 13.0968 13.4961 13.4961 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 0.9987 0.9987 0.9957 0.9957 0.9712 0.9712 0.8522 0.8522 0.0514 0.0514 0.0305 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6748-0.2036 ( 20293 PWs) bands (ev): -74.3077 -74.3077 -74.3075 -74.3075 -44.0732 -44.0732 -44.0726 -44.0726 -42.9921 -42.9921 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7248 -39.7248 -39.7237 -39.7237 -39.7166 -39.7166 -39.7161 -39.7161 -19.1885 -19.1885 -19.0616 -19.0616 -18.8811 -18.8811 -18.8255 -18.8255 -18.6683 -18.6683 -18.6429 -18.6429 -18.5607 -18.5607 -18.5435 -18.5435 -18.4966 -18.4966 -18.4867 -18.4867 -2.1398 -2.1398 -1.9566 -1.9566 -1.8779 -1.8779 -1.8149 -1.8149 -1.6022 -1.6022 -1.5360 -1.5360 -1.4682 -1.4682 -1.3613 -1.3613 -1.1850 -1.1850 -1.1289 -1.1289 -1.0454 -1.0454 -0.7122 -0.7122 -0.6827 -0.6827 -0.5908 -0.5908 -0.5504 -0.5504 -0.3210 -0.3210 -0.1912 -0.1912 -0.0038 -0.0038 0.0599 0.0599 0.1759 0.1759 0.2141 0.2141 0.3545 0.3545 0.4286 0.4286 0.4802 0.4802 0.5405 0.5405 0.5717 0.5717 0.6130 0.6130 0.7283 0.7283 0.8358 0.8358 0.9815 0.9815 4.6230 4.6230 4.6639 4.6639 4.7230 4.7230 4.7538 4.7538 4.7880 4.7880 4.8146 4.8146 5.5825 5.5825 6.1196 6.1196 6.9761 6.9761 6.9901 6.9901 11.9578 11.9578 12.5189 12.5189 12.6046 12.6046 13.0352 13.0352 13.6621 13.6621 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 0.9991 0.9991 0.9355 0.9355 0.6009 0.6009 0.1091 0.1091 0.0169 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4649-0.0379 ( 20270 PWs) bands (ev): -74.3077 -74.3077 -74.3074 -74.3074 -44.0734 -44.0734 -44.0724 -44.0724 -42.9922 -42.9922 -42.9915 -42.9915 -42.6727 -42.6727 -42.6669 -42.6669 -39.7263 -39.7263 -39.7248 -39.7248 -39.7154 -39.7154 -39.7148 -39.7148 -19.2002 -19.2002 -19.0396 -19.0396 -18.8524 -18.8524 -18.8344 -18.8344 -18.6697 -18.6697 -18.6239 -18.6239 -18.5736 -18.5736 -18.5643 -18.5643 -18.5082 -18.5082 -18.4898 -18.4898 -2.2313 -2.2313 -1.9811 -1.9811 -1.9151 -1.9151 -1.8230 -1.8230 -1.6171 -1.6171 -1.5186 -1.5186 -1.4525 -1.4525 -1.2732 -1.2732 -1.2329 -1.2329 -1.0943 -1.0943 -0.9946 -0.9946 -0.8433 -0.8433 -0.7280 -0.7280 -0.5775 -0.5775 -0.5421 -0.5421 -0.3078 -0.3078 -0.0746 -0.0746 -0.0568 -0.0568 0.0711 0.0711 0.1702 0.1702 0.2007 0.2007 0.2587 0.2587 0.3925 0.3925 0.4681 0.4681 0.5780 0.5780 0.6837 0.6837 0.7436 0.7436 0.8029 0.8029 0.8128 0.8128 1.0217 1.0217 4.5822 4.5822 4.6286 4.6286 4.7190 4.7190 4.7498 4.7498 4.7765 4.7765 4.8125 4.8125 5.4863 5.4863 6.2513 6.2513 6.9670 6.9670 6.9882 6.9882 11.3471 11.3471 12.6557 12.6557 13.2103 13.2103 13.4369 13.4369 13.5826 13.5826 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 0.9999 0.9999 0.9511 0.9511 0.6685 0.6685 0.2211 0.2211 0.0197 0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4649 0.1657 ( 20264 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9921 -42.9921 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7261 -39.7261 -39.7250 -39.7250 -39.7153 -39.7153 -39.7149 -39.7149 -19.1768 -19.1768 -19.0593 -19.0593 -18.8690 -18.8690 -18.8364 -18.8364 -18.6574 -18.6574 -18.6327 -18.6327 -18.5752 -18.5752 -18.5553 -18.5553 -18.5041 -18.5041 -18.4899 -18.4899 -2.1988 -2.1988 -1.9861 -1.9861 -1.9084 -1.9084 -1.8124 -1.8124 -1.6388 -1.6388 -1.5566 -1.5566 -1.4657 -1.4657 -1.3035 -1.3035 -1.2482 -1.2482 -1.0634 -1.0634 -0.9602 -0.9602 -0.8221 -0.8221 -0.6931 -0.6931 -0.5955 -0.5955 -0.5441 -0.5441 -0.2744 -0.2744 -0.1911 -0.1911 -0.0659 -0.0659 0.0594 0.0594 0.1905 0.1905 0.2737 0.2737 0.3488 0.3488 0.3796 0.3796 0.5003 0.5003 0.5554 0.5554 0.6021 0.6021 0.7042 0.7042 0.7506 0.7506 0.8741 0.8741 1.0019 1.0019 4.6097 4.6097 4.6622 4.6622 4.7165 4.7165 4.7436 4.7436 4.7768 4.7768 4.8086 4.8086 5.5792 5.5792 6.1289 6.1289 6.9639 6.9639 6.9891 6.9891 11.4950 11.4950 12.8874 12.8874 12.9779 12.9779 13.1887 13.1887 13.3160 13.3160 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 0.9992 0.9992 0.9589 0.9589 0.7618 0.7618 0.2172 0.2172 0.0261 0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4649-0.4451 ( 20241 PWs) bands (ev): -74.3075 -74.3075 -74.3075 -74.3075 -44.0729 -44.0729 -44.0729 -44.0729 -42.9918 -42.9918 -42.9918 -42.9918 -42.6698 -42.6698 -42.6698 -42.6698 -39.7256 -39.7256 -39.7255 -39.7255 -39.7151 -39.7151 -39.7151 -39.7151 -19.1226 -19.1226 -19.1122 -19.1122 -18.8713 -18.8713 -18.8514 -18.8514 -18.6448 -18.6448 -18.6423 -18.6423 -18.5627 -18.5627 -18.5501 -18.5501 -18.5043 -18.5043 -18.4946 -18.4946 -2.1127 -2.1127 -2.0667 -2.0667 -1.9274 -1.9274 -1.8532 -1.8532 -1.6279 -1.6279 -1.5207 -1.5207 -1.4195 -1.4195 -1.3735 -1.3735 -1.1185 -1.1185 -1.0614 -1.0614 -0.9033 -0.9033 -0.8832 -0.8832 -0.7044 -0.7044 -0.6379 -0.6379 -0.5647 -0.5647 -0.4578 -0.4578 -0.0760 -0.0760 -0.0409 -0.0409 0.0403 0.0403 0.1757 0.1757 0.3267 0.3267 0.3659 0.3659 0.4481 0.4481 0.4758 0.4758 0.5610 0.5610 0.5761 0.5761 0.6779 0.6779 0.6965 0.6965 0.9371 0.9371 0.9603 0.9603 4.6532 4.6532 4.6729 4.6729 4.7080 4.7080 4.7286 4.7286 4.7884 4.7884 4.8079 4.8079 5.8324 5.8324 5.8486 5.8486 6.9601 6.9601 6.9857 6.9857 12.0124 12.0124 12.1758 12.1758 12.7926 12.7926 13.3005 13.3005 13.5854 13.5854 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 0.9996 0.9996 0.9983 0.9983 0.9775 0.9775 0.9058 0.9058 0.1060 0.1060 0.0274 0.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4649-0.2415 ( 20251 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9921 -42.9921 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7261 -39.7261 -39.7250 -39.7250 -39.7153 -39.7153 -39.7148 -39.7148 -19.1761 -19.1761 -19.0606 -19.0606 -18.8619 -18.8619 -18.8448 -18.8448 -18.6673 -18.6673 -18.6205 -18.6205 -18.5635 -18.5635 -18.5583 -18.5583 -18.5101 -18.5101 -18.4930 -18.4930 -2.1913 -2.1913 -1.9939 -1.9939 -1.9587 -1.9587 -1.8564 -1.8564 -1.5520 -1.5520 -1.5219 -1.5219 -1.4349 -1.4349 -1.3183 -1.3183 -1.1697 -1.1697 -1.0816 -1.0816 -0.9353 -0.9353 -0.8770 -0.8770 -0.7191 -0.7191 -0.6069 -0.6069 -0.5575 -0.5575 -0.4321 -0.4321 -0.1665 -0.1665 -0.0252 -0.0252 0.0342 0.0342 0.2057 0.2057 0.2752 0.2752 0.4011 0.4011 0.4268 0.4268 0.4909 0.4909 0.5581 0.5581 0.6193 0.6193 0.6749 0.6749 0.7553 0.7553 0.8744 0.8744 1.0002 1.0002 4.6036 4.6036 4.6591 4.6591 4.7195 4.7195 4.7449 4.7449 4.7773 4.7773 4.8106 4.8106 5.5790 5.5790 6.1275 6.1275 6.9626 6.9626 6.9850 6.9850 11.6114 11.6114 12.5686 12.5686 12.7060 12.7060 13.5881 13.5881 13.7435 13.7436 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 0.9994 0.9994 0.9493 0.9493 0.7436 0.7436 0.2111 0.2111 0.0227 0.0227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3826 0.1137 ( 20252 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0734 -44.0734 -44.0724 -44.0724 -42.9921 -42.9921 -42.9915 -42.9915 -42.6727 -42.6727 -42.6669 -42.6669 -39.7263 -39.7263 -39.7248 -39.7248 -39.7154 -39.7154 -39.7148 -39.7148 -19.1995 -19.1995 -19.0405 -19.0405 -18.8525 -18.8525 -18.8356 -18.8356 -18.6792 -18.6792 -18.6024 -18.6024 -18.5752 -18.5752 -18.5649 -18.5649 -18.5168 -18.5168 -18.4895 -18.4895 -2.2302 -2.2302 -2.0128 -2.0128 -1.9633 -1.9633 -1.8488 -1.8488 -1.5080 -1.5080 -1.5005 -1.5005 -1.3856 -1.3856 -1.2630 -1.2630 -1.1341 -1.1341 -1.1201 -1.1201 -0.9571 -0.9571 -0.9211 -0.9211 -0.8542 -0.8542 -0.6252 -0.6252 -0.5119 -0.5119 -0.3801 -0.3801 -0.0819 -0.0819 -0.0581 -0.0581 0.0502 0.0502 0.1609 0.1609 0.1926 0.1926 0.3099 0.3099 0.4273 0.4273 0.5351 0.5351 0.5919 0.5919 0.6413 0.6413 0.7303 0.7303 0.7950 0.7950 0.8547 0.8547 1.0142 1.0142 4.5755 4.5755 4.6253 4.6253 4.7178 4.7178 4.7459 4.7459 4.7818 4.7818 4.8177 4.8177 5.4859 5.4859 6.2496 6.2496 6.9519 6.9519 6.9975 6.9975 11.5420 11.5420 12.2115 12.2115 13.1143 13.1143 13.7468 13.7468 13.9779 13.9779 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 0.9999 0.9999 0.9550 0.9550 0.7292 0.7292 0.1616 0.1616 0.0136 0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3826 0.3173 ( 20262 PWs) bands (ev): -74.3076 -74.3076 -74.3075 -74.3075 -44.0732 -44.0732 -44.0725 -44.0725 -42.9921 -42.9921 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7261 -39.7261 -39.7250 -39.7250 -39.7153 -39.7153 -39.7148 -39.7148 -19.1762 -19.1762 -19.0598 -19.0598 -18.8688 -18.8688 -18.8388 -18.8388 -18.6616 -18.6616 -18.6211 -18.6211 -18.5757 -18.5757 -18.5564 -18.5564 -18.5087 -18.5087 -18.4890 -18.4890 -2.1931 -2.1931 -1.9951 -1.9951 -1.9751 -1.9751 -1.8227 -1.8227 -1.6311 -1.6311 -1.4714 -1.4714 -1.4334 -1.4334 -1.2983 -1.2983 -1.1413 -1.1413 -1.0540 -1.0540 -0.9694 -0.9694 -0.9118 -0.9118 -0.7544 -0.7544 -0.6021 -0.6021 -0.5368 -0.5368 -0.4051 -0.4051 -0.1264 -0.1264 -0.0779 -0.0779 0.0693 0.0693 0.1804 0.1804 0.2855 0.2855 0.3628 0.3628 0.4070 0.4070 0.5025 0.5025 0.5665 0.5665 0.6029 0.6029 0.6893 0.6893 0.7823 0.7823 0.8708 0.8708 0.9978 0.9978 4.6031 4.6031 4.6604 4.6604 4.7170 4.7170 4.7403 4.7403 4.7765 4.7765 4.8164 4.8164 5.5786 5.5786 6.1281 6.1281 6.9510 6.9510 6.9977 6.9977 11.6743 11.6743 12.4269 12.4269 12.7360 12.7360 13.4551 13.4551 13.8521 13.8521 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 0.9993 0.9993 0.9574 0.9574 0.8020 0.8020 0.2214 0.2214 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3826-0.2934 ( 20262 PWs) bands (ev): -74.3075 -74.3075 -74.3075 -74.3075 -44.0729 -44.0729 -44.0729 -44.0729 -42.9918 -42.9918 -42.9918 -42.9918 -42.6698 -42.6698 -42.6698 -42.6698 -39.7256 -39.7256 -39.7255 -39.7255 -39.7151 -39.7151 -39.7151 -39.7151 -19.1274 -19.1274 -19.1065 -19.1065 -18.8810 -18.8810 -18.8412 -18.8412 -18.6430 -18.6430 -18.6393 -18.6393 -18.5758 -18.5758 -18.5516 -18.5516 -18.5034 -18.5034 -18.4870 -18.4870 -2.1277 -2.1277 -2.0572 -2.0572 -1.9305 -1.9305 -1.8133 -1.8133 -1.6468 -1.6468 -1.5276 -1.5276 -1.4608 -1.4608 -1.3612 -1.3612 -1.0771 -1.0771 -1.0360 -1.0360 -0.9579 -0.9579 -0.9329 -0.9329 -0.7677 -0.7677 -0.5678 -0.5678 -0.5556 -0.5556 -0.2629 -0.2629 -0.1554 -0.1554 -0.0818 -0.0818 0.0076 0.0076 0.2303 0.2303 0.3157 0.3157 0.3354 0.3354 0.4169 0.4169 0.4387 0.4387 0.5654 0.5654 0.6243 0.6243 0.6858 0.6858 0.6946 0.6946 0.9256 0.9256 0.9690 0.9690 4.6625 4.6625 4.6668 4.6668 4.7103 4.7103 4.7213 4.7213 4.7808 4.7808 4.8163 4.8163 5.8250 5.8250 5.8568 5.8568 6.9505 6.9505 6.9987 6.9987 12.0858 12.0858 12.1283 12.1283 12.9027 12.9027 12.9359 12.9359 13.8679 13.8679 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 0.9992 0.9992 0.9989 0.9989 0.9735 0.9735 0.9426 0.9426 0.1713 0.1713 0.0151 0.0151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5924 0.0758 ( 20262 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0734 -44.0734 -44.0724 -44.0724 -42.9921 -42.9921 -42.9915 -42.9915 -42.6727 -42.6727 -42.6669 -42.6669 -39.7258 -39.7258 -39.7243 -39.7243 -39.7159 -39.7159 -39.7153 -39.7153 -19.2238 -19.2238 -19.0277 -19.0277 -18.8820 -18.8820 -18.8246 -18.8246 -18.6649 -18.6649 -18.6340 -18.6340 -18.5709 -18.5709 -18.5557 -18.5557 -18.4898 -18.4898 -18.4802 -18.4802 -2.1804 -2.1804 -1.9283 -1.9283 -1.9086 -1.9086 -1.8192 -1.8192 -1.6228 -1.6228 -1.5725 -1.5725 -1.4478 -1.4478 -1.3047 -1.3047 -1.2449 -1.2449 -1.1047 -1.1047 -1.0345 -1.0345 -0.7963 -0.7963 -0.6861 -0.6861 -0.5986 -0.5986 -0.5442 -0.5442 -0.2929 -0.2929 -0.1054 -0.1054 -0.0498 -0.0498 0.0730 0.0730 0.1203 0.1203 0.2195 0.2195 0.2567 0.2567 0.4478 0.4478 0.4734 0.4734 0.5816 0.5816 0.6585 0.6585 0.7025 0.7025 0.7686 0.7686 0.8350 0.8350 0.9972 0.9972 4.5916 4.5916 4.6295 4.6295 4.7206 4.7206 4.7525 4.7525 4.7864 4.7864 4.8216 4.8216 5.4946 5.4946 6.2369 6.2369 6.9653 6.9653 7.0024 7.0024 11.3338 11.3338 12.6025 12.6025 12.9062 12.9062 13.3678 13.3678 13.7592 13.7592 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 0.9999 0.9999 0.9454 0.9454 0.6243 0.6243 0.1209 0.1209 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5924 0.2794 ( 20249 PWs) bands (ev): -74.3076 -74.3076 -74.3075 -74.3075 -44.0732 -44.0732 -44.0725 -44.0725 -42.9920 -42.9920 -42.9916 -42.9916 -42.6718 -42.6718 -42.6677 -42.6677 -39.7257 -39.7257 -39.7244 -39.7244 -39.7158 -39.7158 -39.7154 -39.7154 -19.2083 -19.2083 -19.0532 -19.0532 -18.8650 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4.6875 4.6875 4.6987 4.6987 4.7201 4.7201 4.7336 4.7336 4.7958 4.7958 4.8056 4.8056 5.8447 5.8447 5.8601 5.8601 7.0039 7.0039 7.0159 7.0159 11.2713 11.2713 12.0237 12.0237 12.5834 12.5834 13.6053 13.6053 14.0079 14.0079 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 0.9950 0.9950 0.9885 0.9885 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0.5440 0.5440 0.5522 0.5522 0.6948 0.6948 0.7366 0.7366 0.8865 0.8865 0.9619 0.9619 4.6272 4.6272 4.6783 4.6783 4.7246 4.7246 4.7545 4.7545 4.7960 4.7960 4.8222 4.8222 5.5991 5.5991 6.1054 6.1054 7.0033 7.0033 7.0162 7.0162 11.8202 11.8202 11.8755 11.8755 12.0792 12.0792 13.5177 13.5177 13.9996 13.9996 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 0.9999 0.9999 0.9974 0.9974 0.9277 0.9277 0.5881 0.5881 0.0635 0.0635 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2470 0.2275 ( 20226 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0733 -44.0733 -44.0724 -44.0724 -42.9921 -42.9921 -42.9914 -42.9914 -42.6727 -42.6727 -42.6668 -42.6668 -39.7238 -39.7238 -39.7222 -39.7222 -39.7180 -39.7180 -39.7174 -39.7174 -19.2778 -19.2778 -19.0034 -19.0034 -18.9552 -18.9552 -18.7864 -18.7864 -18.6903 -18.6903 -18.6081 -18.6081 -18.5891 -18.5891 -18.5495 -18.5495 -18.4869 -18.4869 -18.3991 -18.3991 -2.0637 -2.0637 -2.0463 -2.0463 -1.8611 -1.8611 -1.7153 -1.7153 -1.6542 -1.6542 -1.5300 -1.5300 -1.4022 -1.4022 -1.2659 -1.2659 -1.1800 -1.1800 -1.0961 -1.0961 -0.9723 -0.9723 -0.8215 -0.8215 -0.6480 -0.6480 -0.6156 -0.6156 -0.5045 -0.5045 -0.4675 -0.4675 -0.3589 -0.3589 -0.3386 -0.3386 0.2232 0.2232 0.2250 0.2250 0.2592 0.2592 0.2759 0.2759 0.4332 0.4332 0.4617 0.4617 0.5156 0.5156 0.6101 0.6101 0.6283 0.6283 0.8343 0.8343 0.9005 0.9005 0.9299 0.9299 4.5973 4.5973 4.6567 4.6567 4.7205 4.7205 4.7599 4.7599 4.8084 4.8084 4.8439 4.8439 5.5146 5.5146 6.1902 6.1902 7.0169 7.0169 7.0321 7.0321 11.6716 11.6716 11.7303 11.7303 12.5258 12.5258 13.0442 13.0442 13.7184 13.7184 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 0.9995 0.9995 0.9458 0.9458 0.4907 0.4907 0.0264 0.0264 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2470 0.4311 ( 20238 PWs) bands (ev): -74.3076 -74.3076 -74.3074 -74.3074 -44.0732 -44.0732 -44.0725 -44.0725 -42.9920 -42.9920 -42.9915 -42.9915 -42.6718 -42.6718 -42.6677 -42.6677 -39.7236 -39.7236 -39.7225 -39.7225 -39.7179 -39.7179 -39.7174 -39.7174 -19.2522 -19.2522 -19.0836 -19.0836 -18.8971 -18.8971 -18.8044 -18.8044 -18.6736 -18.6736 -18.6197 -18.6197 -18.5656 -18.5656 -18.5471 -18.5471 -18.4856 -18.4856 -18.4169 -18.4169 -2.0029 -2.0029 -1.9997 -1.9997 -1.8708 -1.8708 -1.7341 -1.7341 -1.7073 -1.7073 -1.6472 -1.6472 -1.3467 -1.3467 -1.2909 -1.2909 -1.2223 -1.2223 -1.1203 -1.1203 -0.8697 -0.8697 -0.8048 -0.8048 -0.6569 -0.6569 -0.5683 -0.5683 -0.4912 -0.4912 -0.4792 -0.4792 -0.3480 -0.3480 -0.2171 -0.2171 0.1322 0.1322 0.1721 0.1721 0.2608 0.2608 0.3173 0.3173 0.3704 0.3704 0.4303 0.4303 0.4757 0.4757 0.5696 0.5696 0.7278 0.7278 0.8044 0.8044 0.8933 0.8933 0.9493 0.9493 4.6355 4.6355 4.6836 4.6836 4.7246 4.7246 4.7570 4.7570 4.8017 4.8017 4.8273 4.8273 5.6136 5.6136 6.0947 6.0947 7.0182 7.0182 7.0294 7.0294 11.3705 11.3705 11.9007 11.9007 12.2794 12.2794 13.6036 13.6036 13.9994 13.9994 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 0.9999 0.9999 0.9962 0.9962 0.9281 0.9281 0.5428 0.5428 0.0426 0.0426 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2470-0.1797 ( 20224 PWs) bands (ev): -74.3075 -74.3075 -74.3075 -74.3075 -44.0728 -44.0728 -44.0728 -44.0728 -42.9918 -42.9918 -42.9918 -42.9918 -42.6697 -42.6697 -42.6697 -42.6697 -39.7230 -39.7230 -39.7230 -39.7230 -39.7177 -39.7177 -39.7177 -39.7177 -19.1815 -19.1815 -19.1815 -19.1815 -18.8436 -18.8436 -18.8436 -18.8436 -18.6436 -18.6436 -18.6436 -18.6436 -18.5449 -18.5449 -18.5449 -18.5449 -18.4594 -18.4594 -18.4594 -18.4594 -1.9036 -1.9036 -1.9036 -1.9036 -1.8418 -1.8418 -1.8418 -1.8418 -1.7722 -1.7722 -1.7722 -1.7722 -1.2940 -1.2940 -1.2940 -1.2940 -1.2184 -1.2184 -1.2184 -1.2184 -0.7274 -0.7274 -0.7274 -0.7274 -0.6699 -0.6699 -0.6699 -0.6699 -0.4973 -0.4973 -0.4973 -0.4973 -0.1592 -0.1592 -0.1592 -0.1592 0.1265 0.1265 0.1265 0.1265 0.2664 0.2664 0.2664 0.2664 0.3236 0.3236 0.3236 0.3236 0.4748 0.4748 0.4748 0.4748 0.8378 0.8378 0.8378 0.8378 0.9032 0.9032 0.9033 0.9033 4.6993 4.6993 4.6993 4.6993 4.7304 4.7304 4.7304 4.7304 4.8053 4.8053 4.8053 4.8053 5.8579 5.8579 5.8579 5.8579 7.0234 7.0234 7.0234 7.0234 11.4168 11.4168 11.4168 11.4168 13.0142 13.0142 13.0142 13.0142 14.7297 14.7297 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 0.9881 0.9881 0.9881 0.9881 0.8936 0.8936 0.8936 0.8936 0.0331 0.0331 0.0331 0.0331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.7594 ev ! total energy = -957.74192310 Ry Harris-Foulkes estimate = -957.74192310 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -613.14161111 Ry hartree contribution = 351.67793965 Ry xc contribution = -156.26260565 Ry ewald contribution = -540.01321579 Ry smearing contrib. (-TS) = -0.00243019 Ry convergence has been achieved in 34 iterations Writing output data file Li2MnF5.save init_run : 54.44s CPU 30.90s WALL ( 1 calls) electrons : 3382.10s CPU 2173.09s WALL ( 1 calls) Called by init_run: wfcinit : 53.30s CPU 30.20s WALL ( 1 calls) potinit : 0.31s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 2618.36s CPU 1779.48s WALL ( 34 calls) sum_band : 757.74s CPU 390.48s WALL ( 34 calls) v_of_rho : 0.83s CPU 0.43s WALL ( 35 calls) v_h : 0.05s CPU 0.03s WALL ( 35 calls) v_xc : 0.78s CPU 0.40s WALL ( 35 calls) newd : 4.32s CPU 2.20s WALL ( 35 calls) mix_rho : 0.69s CPU 0.35s WALL ( 34 calls) Called by c_bands: init_us_2 : 8.33s CPU 4.36s WALL ( 5244 calls) cegterg : 2543.76s CPU 1740.40s WALL ( 2584 calls) Called by sum_band: sum_band:bec : 15.62s CPU 7.80s WALL ( 2584 calls) addusdens : 0.85s CPU 0.44s WALL ( 34 calls) Called by *egterg: h_psi : 2068.60s CPU 1325.56s WALL ( 6005 calls) s_psi : 61.78s CPU 47.50s WALL ( 6005 calls) g_psi : 1.48s CPU 1.39s WALL ( 3345 calls) cdiaghg : 212.70s CPU 195.45s WALL ( 5929 calls) cegterg:over : 60.06s CPU 59.87s WALL ( 3345 calls) cegterg:upda : 47.69s CPU 38.53s WALL ( 3345 calls) cegterg:last : 24.22s CPU 24.16s WALL ( 2584 calls) cdiaghg:chol : 7.97s CPU 7.63s WALL ( 5929 calls) cdiaghg:inve : 6.54s CPU 5.91s WALL ( 5929 calls) cdiaghg:para : 13.80s CPU 13.10s WALL ( 11858 calls) Called by h_psi: h_psi:vloc : 1885.96s CPU 1191.71s WALL ( 6005 calls) h_psi:vnl : 177.28s CPU 130.49s WALL ( 6005 calls) add_vuspsi : 79.97s CPU 58.68s WALL ( 6005 calls) General routines calbec : 174.49s CPU 111.23s WALL ( 8589 calls) fft : 1.52s CPU 0.79s WALL ( 661 calls) fftw : 2428.78s CPU 1461.57s WALL ( 3604700 calls) Parallel routines fft_scatter : 1579.44s CPU 1009.98s WALL ( 3605361 calls) PWSCF : 58m 4.09s CPU 37m41.18s WALL This run was terminated on: 6:40:52 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=