Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 7:13:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 54 14 2153 2106 306 Max 55 55 15 2159 2130 312 Sum 3941 3903 1079 155245 152467 22307 bravais-lattice index = 14 lattice parameter (alat) = 13.7616 a.u. unit-cell volume = 1576.3455 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.761579 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.590425 celldm(5)= 0.590425 celldm(6)= 0.590425 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.590425 0.807093 0.000000 ) a(3) = ( 0.590425 0.299623 0.749416 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.731545 -0.495368 ) b(2) = ( 0.000000 1.239015 -0.495368 ) b(3) = ( 0.000000 0.000000 1.334372 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Na 9.00 22.98980 Na( 1.00) Cl 7.00 35.45300 Cl( 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= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2668744), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5337487), wk = 0.0160000 k( 4) = ( 0.0000000 0.2478030 -0.0990737), wk = 0.0160000 k( 5) = ( 0.0000000 0.2478030 0.1678007), wk = 0.0160000 k( 6) = ( 0.0000000 0.2478030 0.4346750), wk = 0.0160000 k( 7) = ( 0.0000000 0.2478030 -0.6328224), wk = 0.0160000 k( 8) = ( 0.0000000 0.2478030 -0.3659480), wk = 0.0160000 k( 9) = ( 0.0000000 0.4956060 -0.1981473), wk = 0.0160000 k( 10) = ( 0.0000000 0.4956060 0.0687270), wk = 0.0160000 k( 11) = ( 0.0000000 0.4956060 0.3356014), wk = 0.0160000 k( 12) = ( 0.0000000 0.4956060 -0.7318961), wk = 0.0160000 k( 13) = ( 0.0000000 0.4956060 -0.4650217), wk = 0.0160000 k( 14) = ( 0.2000000 -0.1463090 -0.0990737), wk = 0.0160000 k( 15) = ( 0.2000000 -0.1463090 0.1678007), wk = 0.0160000 k( 16) = ( 0.2000000 -0.1463090 0.4346750), wk = 0.0160000 k( 17) = ( 0.2000000 -0.1463090 -0.6328224), wk = 0.0160000 k( 18) = ( 0.2000000 -0.1463090 -0.3659480), wk = 0.0160000 k( 19) = ( 0.2000000 0.1014940 -0.1981473), wk = 0.0160000 k( 20) = ( 0.2000000 0.1014940 0.0687270), wk = 0.0160000 k( 21) = ( 0.2000000 0.1014940 0.3356014), wk = 0.0160000 k( 22) = ( 0.2000000 0.1014940 -0.7318961), wk = 0.0160000 k( 23) = ( 0.2000000 0.1014940 -0.4650217), wk = 0.0160000 k( 24) = ( 0.2000000 0.3492970 -0.2972210), wk = 0.0160000 k( 25) = ( 0.2000000 0.3492970 -0.0303467), wk = 0.0160000 k( 26) = ( 0.2000000 0.3492970 0.2365277), wk = 0.0160000 k( 27) = ( 0.2000000 0.3492970 -0.8309697), wk = 0.0160000 k( 28) = ( 0.2000000 0.3492970 -0.5640954), wk = 0.0160000 k( 29) = ( 0.2000000 -0.6419150 0.0990737), wk = 0.0160000 k( 30) = ( 0.2000000 -0.6419150 0.3659480), wk = 0.0160000 k( 31) = ( 0.2000000 -0.6419150 0.6328224), wk = 0.0160000 k( 32) = ( 0.2000000 -0.6419150 -0.4346750), wk = 0.0160000 k( 33) = ( 0.2000000 -0.6419150 -0.1678007), wk = 0.0160000 k( 34) = ( 0.2000000 -0.3941120 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.3941120 0.2668744), wk = 0.0160000 k( 36) = ( 0.2000000 -0.3941120 0.5337487), wk = 0.0160000 k( 37) = ( 0.2000000 -0.3941120 -0.5337487), wk = 0.0160000 k( 38) = ( 0.2000000 -0.3941120 -0.2668744), wk = 0.0160000 k( 39) = ( 0.4000000 -0.2926180 -0.1981473), wk = 0.0160000 k( 40) = ( 0.4000000 -0.2926180 0.0687270), wk = 0.0160000 k( 41) = ( 0.4000000 -0.2926180 0.3356014), wk = 0.0160000 k( 42) = ( 0.4000000 -0.2926180 -0.7318961), wk = 0.0160000 k( 43) = ( 0.4000000 -0.2926180 -0.4650217), wk = 0.0160000 k( 44) = ( 0.4000000 -0.0448150 -0.2972210), wk = 0.0160000 k( 45) = ( 0.4000000 -0.0448150 -0.0303467), wk = 0.0160000 k( 46) = ( 0.4000000 -0.0448150 0.2365277), wk = 0.0160000 k( 47) = ( 0.4000000 -0.0448150 -0.8309697), wk = 0.0160000 k( 48) = ( 0.4000000 -0.0448150 -0.5640954), wk = 0.0160000 k( 49) = ( 0.4000000 0.2029880 -0.3962947), wk = 0.0160000 k( 50) = ( 0.4000000 0.2029880 -0.1294203), wk = 0.0160000 k( 51) = ( 0.4000000 0.2029880 0.1374540), wk = 0.0160000 k( 52) = ( 0.4000000 0.2029880 -0.9300434), wk = 0.0160000 k( 53) = ( 0.4000000 0.2029880 -0.6631690), wk = 0.0160000 k( 54) = ( 0.4000000 -0.7882240 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.7882240 0.2668744), wk = 0.0160000 k( 56) = ( 0.4000000 -0.7882240 0.5337487), wk = 0.0160000 k( 57) = ( 0.4000000 -0.7882240 -0.5337487), wk = 0.0160000 k( 58) = ( 0.4000000 -0.7882240 -0.2668744), wk = 0.0160000 k( 59) = ( 0.4000000 -0.5404210 -0.0990737), wk = 0.0160000 k( 60) = ( 0.4000000 -0.5404210 0.1678007), wk = 0.0160000 k( 61) = ( 0.4000000 -0.5404210 0.4346750), wk = 0.0160000 k( 62) = ( 0.4000000 -0.5404210 -0.6328224), wk = 0.0160000 k( 63) = ( 0.4000000 -0.5404210 -0.3659480), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 155245 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 152467 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 540, 108) NL pseudopotentials 1.24 Mb ( 270, 300) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2154) G-vector shells 0.01 Mb ( 1917) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.56 Mb ( 540, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.99 Mb ( 300, 2, 108) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 89.98633, renormalised to 90.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 18.2 secs per-process dynamical memory: 106.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.98E-04, avg # of iterations = 1.8 total cpu time spent up to now is 109.0 secs total energy = -812.26047088 Ry Harris-Foulkes estimate = -812.68301139 Ry estimated scf accuracy < 0.69905002 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-04, avg # of iterations = 3.2 total cpu time spent up to now is 168.4 secs total energy = -810.66245032 Ry Harris-Foulkes estimate = -813.47170144 Ry estimated scf accuracy < 14.89641072 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-04, avg # of iterations = 3.0 total cpu time spent up to now is 222.4 secs total energy = -812.54035974 Ry Harris-Foulkes estimate = -812.60235701 Ry estimated scf accuracy < 0.33988639 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-04, avg # of iterations = 1.2 total cpu time spent up to now is 261.2 secs total energy = -812.54186535 Ry Harris-Foulkes estimate = -812.56680156 Ry estimated scf accuracy < 0.14194458 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 2.0 total cpu time spent up to now is 302.5 secs total energy = -812.54722459 Ry Harris-Foulkes estimate = -812.55730928 Ry estimated scf accuracy < 0.06439045 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-05, avg # of iterations = 2.7 total cpu time spent up to now is 345.2 secs total energy = -812.54626172 Ry Harris-Foulkes estimate = -812.55032713 Ry estimated scf accuracy < 0.01829549 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-05, avg # of iterations = 3.7 total cpu time spent up to now is 391.4 secs total energy = -812.54771163 Ry Harris-Foulkes estimate = -812.54789918 Ry estimated scf accuracy < 0.00084798 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.42E-07, avg # of iterations = 6.2 total cpu time spent up to now is 446.4 secs total energy = -812.54775361 Ry Harris-Foulkes estimate = -812.54786688 Ry estimated scf accuracy < 0.00085013 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-07, avg # of iterations = 1.0 total cpu time spent up to now is 485.9 secs total energy = -812.54780104 Ry Harris-Foulkes estimate = -812.54781030 Ry estimated scf accuracy < 0.00004100 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-08, avg # of iterations = 2.7 total cpu time spent up to now is 534.2 secs total energy = -812.54780523 Ry Harris-Foulkes estimate = -812.54780809 Ry estimated scf accuracy < 0.00000940 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 574.6 secs total energy = -812.54780576 Ry Harris-Foulkes estimate = -812.54780737 Ry estimated scf accuracy < 0.00000990 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 613.7 secs total energy = -812.54780649 Ry Harris-Foulkes estimate = -812.54780658 Ry estimated scf accuracy < 0.00000026 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-10, avg # of iterations = 3.0 total cpu time spent up to now is 671.2 secs total energy = -812.54780656 Ry Harris-Foulkes estimate = -812.54780662 Ry estimated scf accuracy < 0.00000030 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-10, avg # of iterations = 1.0 total cpu time spent up to now is 710.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19095 PWs) bands (ev): -73.8655 -73.8655 -73.8649 -73.8649 -47.2373 -47.2373 -47.2367 -47.2367 -43.6437 -43.6437 -43.6424 -43.6424 -42.4472 -42.4472 -42.4468 -42.4468 -42.4365 -42.4365 -42.4340 -42.4340 -19.2901 -19.2901 -19.2843 -19.2843 -19.1177 -19.1177 -19.1072 -19.1072 -19.1050 -19.1050 -19.1048 -19.1048 -11.4687 -11.4687 -10.9316 -10.9316 -10.8861 -10.8861 -10.8843 -10.8843 -10.8006 -10.8006 -10.8001 -10.8001 -1.0368 -1.0368 -0.9444 -0.9444 -0.3998 -0.3998 -0.3750 -0.3750 -0.0972 -0.0972 -0.0528 -0.0528 0.0022 0.0022 0.5705 0.5705 0.5846 0.5846 0.7356 0.7356 0.8313 0.8313 0.8378 0.8378 0.9627 0.9627 1.5129 1.5129 1.5393 1.5393 1.6041 1.6041 1.7250 1.7250 1.7444 1.7444 4.3968 4.3968 4.4189 4.4189 4.4341 4.4341 4.4793 4.4793 4.5191 4.5191 4.5769 4.5769 5.3285 5.3285 5.3346 5.3346 5.4107 5.4107 5.4154 5.4154 7.2548 7.2548 9.4925 9.4925 9.7034 9.7034 10.6883 10.6964 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 0.9998 0.9998 0.9966 0.9966 0.8062 0.8062 0.0000 0.0000 0.0000 0.0000 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 0.2669 ( 19067 PWs) bands (ev): -73.8649 -73.8649 -73.8639 -73.8639 -47.2372 -47.2372 -47.2368 -47.2368 -43.6436 -43.6436 -43.6425 -43.6425 -42.4472 -42.4472 -42.4468 -42.4468 -42.4362 -42.4362 -42.4341 -42.4341 -19.2896 -19.2896 -19.2848 -19.2848 -19.1170 -19.1170 -19.1088 -19.1088 -19.1046 -19.1046 -19.1042 -19.1042 -11.4160 -11.4160 -10.9518 -10.9518 -10.9041 -10.9041 -10.8925 -10.8925 -10.8108 -10.8108 -10.8071 -10.8071 -0.9828 -0.9828 -0.9473 -0.9473 -0.4408 -0.4408 -0.2778 -0.2778 -0.1891 -0.1891 -0.0569 -0.0569 0.2537 0.2537 0.5024 0.5024 0.5588 0.5588 0.7666 0.7666 0.8911 0.8911 0.9407 0.9407 1.0462 1.0462 1.3182 1.3182 1.4024 1.4024 1.5122 1.5122 1.6363 1.6363 1.7127 1.7127 4.3638 4.3638 4.3881 4.3881 4.4595 4.4595 4.5076 4.5076 4.5499 4.5499 4.5870 4.5870 5.2850 5.2850 5.3240 5.3240 5.4001 5.4001 5.4132 5.4132 7.7324 7.7324 9.4788 9.4788 9.8821 9.8821 10.4007 10.4007 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 0.9985 0.9985 0.9679 0.9679 0.6648 0.6648 0.0000 0.0000 0.0000 0.0000 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 0.5337 ( 19046 PWs) bands (ev): -73.8643 -73.8643 -73.8633 -73.8633 -47.2371 -47.2371 -47.2369 -47.2369 -43.6433 -43.6433 -43.6428 -43.6428 -42.4471 -42.4471 -42.4469 -42.4469 -42.4357 -42.4357 -42.4346 -42.4346 -19.2885 -19.2885 -19.2860 -19.2860 -19.1154 -19.1154 -19.1113 -19.1113 -19.1042 -19.1042 -19.1037 -19.1037 -11.2839 -11.2839 -11.0769 -11.0769 -10.9047 -10.9047 -10.8781 -10.8781 -10.8323 -10.8323 -10.8244 -10.8244 -0.9913 -0.9913 -0.7535 -0.7535 -0.5264 -0.5264 -0.2775 -0.2775 -0.0080 -0.0080 0.0572 0.0572 0.3384 0.3384 0.4886 0.4886 0.5235 0.5235 0.6652 0.6652 0.7219 0.7219 1.0107 1.0107 1.1037 1.1037 1.2381 1.2381 1.2899 1.2899 1.4485 1.4485 1.5609 1.5609 1.6727 1.6727 4.3177 4.3177 4.3382 4.3382 4.4618 4.4618 4.5334 4.5334 4.5952 4.5952 4.6138 4.6138 5.2537 5.2537 5.3162 5.3162 5.3676 5.3676 5.3975 5.3975 8.7720 8.7720 9.2002 9.2002 9.7106 9.7106 9.9209 9.9209 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 0.9999 0.9999 0.9902 0.9902 0.5191 0.5191 0.2164 0.2164 0.0000 0.0000 0.0000 0.0000 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 0.2478-0.0991 ( 19067 PWs) bands (ev): -73.8649 -73.8649 -73.8639 -73.8639 -47.2372 -47.2372 -47.2368 -47.2368 -43.6436 -43.6436 -43.6425 -43.6425 -42.4472 -42.4472 -42.4468 -42.4468 -42.4362 -42.4362 -42.4341 -42.4341 -19.2896 -19.2896 -19.2848 -19.2848 -19.1170 -19.1170 -19.1088 -19.1088 -19.1046 -19.1046 -19.1042 -19.1042 -11.4160 -11.4160 -10.9518 -10.9518 -10.9041 -10.9041 -10.8925 -10.8925 -10.8108 -10.8108 -10.8071 -10.8071 -0.9828 -0.9828 -0.9473 -0.9473 -0.4408 -0.4408 -0.2778 -0.2778 -0.1892 -0.1892 -0.0569 -0.0569 0.2537 0.2537 0.5024 0.5024 0.5588 0.5588 0.7666 0.7666 0.8911 0.8911 0.9407 0.9407 1.0462 1.0462 1.3181 1.3181 1.4024 1.4024 1.5122 1.5122 1.6363 1.6363 1.7127 1.7127 4.3638 4.3638 4.3881 4.3881 4.4595 4.4595 4.5076 4.5076 4.5499 4.5499 4.5870 4.5870 5.2850 5.2850 5.3240 5.3240 5.4001 5.4001 5.4132 5.4132 7.7324 7.7324 9.4788 9.4788 9.8821 9.8821 10.4007 10.4007 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 0.9985 0.9985 0.9679 0.9679 0.6648 0.6648 0.0000 0.0000 0.0000 0.0000 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 0.2478 0.1678 ( 19055 PWs) bands (ev): -73.8645 -73.8645 -73.8638 -73.8638 -47.2372 -47.2372 -47.2368 -47.2368 -43.6436 -43.6436 -43.6425 -43.6425 -42.4472 -42.4472 -42.4468 -42.4468 -42.4362 -42.4362 -42.4341 -42.4341 -19.2896 -19.2896 -19.2848 -19.2848 -19.1170 -19.1170 -19.1088 -19.1088 -19.1046 -19.1046 -19.1042 -19.1042 -11.4054 -11.4054 -10.9467 -10.9467 -10.9105 -10.9105 -10.9052 -10.9052 -10.8201 -10.8201 -10.7969 -10.7969 -0.9788 -0.9788 -0.9067 -0.9067 -0.4295 -0.4295 -0.2470 -0.2470 -0.2000 -0.2000 -0.0366 -0.0366 0.2543 0.2543 0.5006 0.5006 0.5491 0.5491 0.7819 0.7819 0.8546 0.8546 0.9131 0.9131 1.0634 1.0634 1.2767 1.2767 1.3901 1.3901 1.5075 1.5075 1.6186 1.6186 1.6843 1.6843 4.3699 4.3699 4.3877 4.3877 4.4674 4.4674 4.5080 4.5080 4.5463 4.5463 4.5901 4.5901 5.2852 5.2852 5.3262 5.3262 5.3698 5.3698 5.4237 5.4237 7.8499 7.8499 9.4948 9.4948 9.8969 9.8969 10.2941 10.2941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9985 0.9985 0.9752 0.9752 0.6119 0.6119 0.0000 0.0000 0.0000 0.0000 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 0.2478 0.4347 ( 19045 PWs) bands (ev): -73.8640 -73.8640 -73.8635 -73.8635 -47.2371 -47.2371 -47.2369 -47.2369 -43.6434 -43.6434 -43.6427 -43.6427 -42.4471 -42.4471 -42.4469 -42.4469 -42.4358 -42.4358 -42.4345 -42.4345 -19.2888 -19.2888 -19.2857 -19.2857 -19.1158 -19.1158 -19.1106 -19.1106 -19.1047 -19.1047 -19.1035 -19.1035 -11.3052 -11.3052 -11.0232 -11.0232 -10.9205 -10.9205 -10.9091 -10.9091 -10.8397 -10.8397 -10.8022 -10.8022 -0.9507 -0.9507 -0.7761 -0.7761 -0.4618 -0.4618 -0.2004 -0.2004 -0.1165 -0.1165 -0.0229 -0.0229 0.3495 0.3495 0.4519 0.4519 0.5460 0.5460 0.7019 0.7019 0.7951 0.7951 1.0026 1.0026 1.0920 1.0920 1.2213 1.2213 1.3121 1.3121 1.4116 1.4116 1.5405 1.5405 1.6136 1.6136 4.3463 4.3463 4.3626 4.3626 4.4692 4.4692 4.4982 4.4982 4.5808 4.5808 4.6142 4.6142 5.2522 5.2522 5.3089 5.3089 5.3613 5.3613 5.4197 5.4197 8.6285 8.6285 9.3159 9.3159 9.8929 9.8929 10.1201 10.1201 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 0.9999 0.9999 0.9993 0.9993 0.7578 0.7578 0.2109 0.2109 0.0000 0.0000 0.0000 0.0000 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 0.2478-0.6328 ( 19049 PWs) bands (ev): -73.8645 -73.8645 -73.8631 -73.8631 -47.2371 -47.2371 -47.2369 -47.2369 -43.6432 -43.6432 -43.6429 -43.6429 -42.4471 -42.4471 -42.4469 -42.4469 -42.4354 -42.4354 -42.4349 -42.4349 -19.2879 -19.2879 -19.2867 -19.2867 -19.1146 -19.1146 -19.1121 -19.1121 -19.1048 -19.1048 -19.1031 -19.1031 -11.2060 -11.2060 -11.1208 -11.1208 -10.9336 -10.9336 -10.8765 -10.8765 -10.8532 -10.8532 -10.8171 -10.8171 -0.9146 -0.9146 -0.6624 -0.6624 -0.5038 -0.5038 -0.3202 -0.3202 -0.0442 -0.0442 0.0561 0.0561 0.2857 0.2857 0.3762 0.3762 0.5475 0.5475 0.6216 0.6216 0.8697 0.8697 0.9941 0.9941 1.1270 1.1270 1.2362 1.2362 1.3171 1.3171 1.4058 1.4058 1.5298 1.5298 1.6131 1.6131 4.3198 4.3198 4.3389 4.3389 4.4520 4.4520 4.5130 4.5130 4.5977 4.5977 4.6243 4.6243 5.2506 5.2506 5.2960 5.2960 5.3492 5.3492 5.4358 5.4358 9.0676 9.0676 9.3840 9.3840 9.4646 9.4646 9.9287 9.9287 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 0.9978 0.9978 0.4741 0.4741 0.1129 0.1129 0.0000 0.0000 0.0000 0.0000 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 0.2478-0.3659 ( 19044 PWs) bands (ev): -73.8639 -73.8639 -73.8636 -73.8636 -47.2371 -47.2371 -47.2369 -47.2369 -43.6434 -43.6434 -43.6427 -43.6427 -42.4471 -42.4471 -42.4469 -42.4469 -42.4358 -42.4358 -42.4345 -42.4345 -19.2888 -19.2888 -19.2857 -19.2857 -19.1158 -19.1158 -19.1106 -19.1106 -19.1047 -19.1047 -19.1035 -19.1035 -11.3318 -11.3318 -11.0118 -11.0118 -10.9204 -10.9204 -10.8781 -10.8781 -10.8377 -10.8377 -10.8162 -10.8162 -0.9433 -0.9433 -0.8614 -0.8614 -0.4812 -0.4812 -0.3273 -0.3273 -0.0822 -0.0822 -0.0218 -0.0218 0.3898 0.3898 0.4677 0.4677 0.6491 0.6491 0.7315 0.7315 0.7691 0.7691 0.9396 0.9396 1.1302 1.1302 1.1948 1.1948 1.3443 1.3443 1.4307 1.4307 1.5941 1.5941 1.6658 1.6658 4.3241 4.3241 4.3647 4.3647 4.4678 4.4678 4.5066 4.5066 4.5820 4.5820 4.6099 4.6099 5.2686 5.2686 5.3004 5.3004 5.3640 5.3640 5.4412 5.4412 8.3833 8.3833 9.2596 9.2596 9.8022 9.8022 10.0907 10.0907 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 0.9999 0.9999 0.9986 0.9986 0.7406 0.7406 0.2691 0.2691 0.0000 0.0000 0.0000 0.0000 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 0.4956-0.1981 ( 19046 PWs) bands (ev): -73.8643 -73.8643 -73.8633 -73.8633 -47.2371 -47.2371 -47.2369 -47.2369 -43.6433 -43.6433 -43.6428 -43.6428 -42.4471 -42.4471 -42.4469 -42.4469 -42.4357 -42.4357 -42.4346 -42.4346 -19.2885 -19.2885 -19.2860 -19.2860 -19.1154 -19.1154 -19.1113 -19.1113 -19.1042 -19.1042 -19.1037 -19.1037 -11.2838 -11.2838 -11.0769 -11.0769 -10.9047 -10.9047 -10.8781 -10.8781 -10.8323 -10.8323 -10.8243 -10.8243 -0.9913 -0.9913 -0.7535 -0.7535 -0.5264 -0.5264 -0.2775 -0.2775 -0.0080 -0.0080 0.0572 0.0572 0.3384 0.3384 0.4886 0.4886 0.5235 0.5235 0.6652 0.6652 0.7219 0.7219 1.0107 1.0107 1.1037 1.1037 1.2382 1.2382 1.2899 1.2899 1.4485 1.4485 1.5609 1.5609 1.6727 1.6727 4.3177 4.3177 4.3381 4.3381 4.4618 4.4618 4.5334 4.5334 4.5952 4.5952 4.6138 4.6138 5.2537 5.2537 5.3162 5.3162 5.3676 5.3676 5.3975 5.3975 8.7720 8.7720 9.2002 9.2002 9.7106 9.7106 9.9209 9.9209 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 0.9999 0.9999 0.9902 0.9902 0.5191 0.5191 0.2164 0.2164 0.0000 0.0000 0.0000 0.0000 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 0.4956 0.0687 ( 19045 PWs) bands (ev): -73.8640 -73.8640 -73.8635 -73.8635 -47.2371 -47.2371 -47.2369 -47.2369 -43.6434 -43.6434 -43.6427 -43.6427 -42.4471 -42.4471 -42.4469 -42.4469 -42.4358 -42.4358 -42.4345 -42.4345 -19.2888 -19.2888 -19.2857 -19.2857 -19.1158 -19.1158 -19.1106 -19.1106 -19.1047 -19.1047 -19.1035 -19.1035 -11.3055 -11.3055 -11.0218 -11.0218 -10.9230 -10.9230 -10.9068 -10.9068 -10.8417 -10.8417 -10.8012 -10.8012 -0.9089 -0.9089 -0.7876 -0.7876 -0.5208 -0.5208 -0.2800 -0.2800 -0.0642 -0.0642 0.0749 0.0749 0.3732 0.3732 0.4079 0.4079 0.5997 0.5997 0.6976 0.6976 0.7180 0.7180 0.9143 0.9143 1.1379 1.1379 1.2026 1.2026 1.3539 1.3539 1.4121 1.4121 1.5648 1.5648 1.6211 1.6211 4.3243 4.3243 4.3727 4.3727 4.4655 4.4655 4.5248 4.5248 4.5834 4.5834 4.6056 4.6056 5.2542 5.2542 5.3030 5.3030 5.3462 5.3462 5.4183 5.4183 8.6249 8.6249 9.4457 9.4457 9.7518 9.7518 10.2126 10.2126 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 0.9999 0.9999 0.9948 0.9948 0.7207 0.7207 0.3347 0.3347 0.0000 0.0000 0.0000 0.0000 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 0.4956 0.3356 ( 19050 PWs) bands (ev): -73.8641 -73.8641 -73.8635 -73.8635 -47.2371 -47.2371 -47.2369 -47.2369 -43.6433 -43.6433 -43.6428 -43.6428 -42.4471 -42.4471 -42.4469 -42.4469 -42.4357 -42.4357 -42.4346 -42.4346 -19.2885 -19.2885 -19.2860 -19.2860 -19.1154 -19.1154 -19.1113 -19.1113 -19.1042 -19.1042 -19.1037 -19.1037 -11.2584 -11.2584 -11.0297 -11.0297 -10.9334 -10.9334 -10.9291 -10.9291 -10.8619 -10.8619 -10.7942 -10.7942 -0.9437 -0.9437 -0.6992 -0.6992 -0.4081 -0.4081 -0.2279 -0.2279 -0.0752 -0.0752 0.0408 0.0408 0.3739 0.3739 0.4995 0.4995 0.5949 0.5949 0.6427 0.6427 0.7581 0.7581 0.8737 0.8737 1.0264 1.0264 1.1589 1.1589 1.2298 1.2298 1.4289 1.4289 1.5253 1.5253 1.6406 1.6406 4.3275 4.3275 4.3579 4.3579 4.4745 4.4745 4.5195 4.5195 4.5953 4.5953 4.6059 4.6059 5.2241 5.2241 5.3013 5.3013 5.3527 5.3527 5.4022 5.4022 9.0321 9.0321 9.4128 9.4128 10.0256 10.0256 10.0717 10.0717 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 0.9999 0.9999 0.9965 0.9965 0.5174 0.5174 0.3304 0.3304 0.0000 0.0000 0.0000 0.0000 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 0.4956-0.7319 ( 19036 PWs) bands (ev): -73.8635 -73.8635 -73.8634 -73.8634 -47.2371 -47.2371 -47.2369 -47.2369 -43.6432 -43.6432 -43.6429 -43.6429 -42.4470 -42.4470 -42.4470 -42.4470 -42.4354 -42.4354 -42.4349 -42.4349 -19.2879 -19.2879 -19.2867 -19.2867 -19.1146 -19.1146 -19.1121 -19.1121 -19.1048 -19.1048 -19.1031 -19.1031 -11.1851 -11.1851 -11.0966 -11.0966 -10.9586 -10.9586 -10.9061 -10.9061 -10.8657 -10.8657 -10.7991 -10.7991 -0.8349 -0.8349 -0.6890 -0.6890 -0.4429 -0.4429 -0.2254 -0.2254 -0.1151 -0.1151 0.0051 0.0051 0.3476 0.3476 0.3820 0.3820 0.5485 0.5485 0.6499 0.6499 0.8380 0.8380 0.9259 0.9259 1.1033 1.1033 1.1660 1.1660 1.3105 1.3105 1.4075 1.4075 1.4956 1.4956 1.5884 1.5884 4.3253 4.3253 4.3590 4.3590 4.4493 4.4493 4.5137 4.5137 4.5970 4.5970 4.6235 4.6235 5.2007 5.2007 5.3210 5.3210 5.3450 5.3450 5.4327 5.4327 9.2134 9.2134 9.5691 9.5691 9.6365 9.6365 9.9283 9.9283 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 0.9977 0.9977 0.4860 0.4860 0.1192 0.1192 0.0000 0.0000 0.0000 0.0000 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 0.4956-0.4650 ( 19049 PWs) bands (ev): -73.8645 -73.8645 -73.8631 -73.8631 -47.2371 -47.2371 -47.2369 -47.2369 -43.6432 -43.6432 -43.6429 -43.6429 -42.4471 -42.4471 -42.4469 -42.4469 -42.4354 -42.4354 -42.4349 -42.4349 -19.2879 -19.2879 -19.2867 -19.2867 -19.1146 -19.1146 -19.1121 -19.1121 -19.1048 -19.1048 -19.1031 -19.1031 -11.2069 -11.2069 -11.1191 -11.1191 -10.9354 -10.9354 -10.8756 -10.8756 -10.8527 -10.8527 -10.8175 -10.8175 -0.8722 -0.8722 -0.7275 -0.7275 -0.5154 -0.5154 -0.2509 -0.2509 -0.1072 -0.1072 0.0898 0.0898 0.2683 0.2683 0.3806 0.3806 0.5418 0.5418 0.6434 0.6434 0.8692 0.8692 0.9917 0.9917 1.1379 1.1379 1.2091 1.2091 1.3066 1.3066 1.4061 1.4061 1.5555 1.5555 1.6094 1.6094 4.3142 4.3142 4.3423 4.3423 4.4475 4.4475 4.5171 4.5171 4.5968 4.5968 4.6294 4.6294 5.2190 5.2190 5.3155 5.3155 5.3627 5.3627 5.4324 5.4324 9.1411 9.1411 9.2432 9.2432 9.5174 9.5174 9.7892 9.7892 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 0.9970 0.9970 0.4908 0.4908 0.0804 0.0804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1463-0.0991 ( 19067 PWs) bands (ev): -73.8649 -73.8649 -73.8639 -73.8639 -47.2372 -47.2372 -47.2368 -47.2368 -43.6436 -43.6436 -43.6425 -43.6425 -42.4472 -42.4472 -42.4468 -42.4468 -42.4362 -42.4362 -42.4341 -42.4341 -19.2896 -19.2896 -19.2848 -19.2848 -19.1170 -19.1170 -19.1088 -19.1088 -19.1046 -19.1046 -19.1042 -19.1042 -11.4160 -11.4160 -10.9518 -10.9518 -10.9041 -10.9041 -10.8925 -10.8925 -10.8108 -10.8108 -10.8071 -10.8071 -0.9828 -0.9828 -0.9473 -0.9473 -0.4408 -0.4408 -0.2778 -0.2778 -0.1891 -0.1891 -0.0569 -0.0569 0.2537 0.2537 0.5024 0.5024 0.5588 0.5588 0.7666 0.7666 0.8911 0.8911 0.9407 0.9407 1.0462 1.0462 1.3181 1.3181 1.4024 1.4024 1.5122 1.5122 1.6363 1.6363 1.7127 1.7127 4.3638 4.3638 4.3881 4.3881 4.4595 4.4595 4.5076 4.5076 4.5499 4.5499 4.5870 4.5870 5.2850 5.2850 5.3240 5.3240 5.4001 5.4001 5.4132 5.4132 7.7324 7.7324 9.4788 9.4788 9.8821 9.8821 10.4007 10.4007 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 0.9985 0.9985 0.9679 0.9679 0.6648 0.6648 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1463 0.1678 ( 19055 PWs) bands (ev): -73.8645 -73.8645 -73.8638 -73.8638 -47.2372 -47.2372 -47.2368 -47.2368 -43.6436 -43.6436 -43.6425 -43.6425 -42.4472 -42.4472 -42.4468 -42.4468 -42.4362 -42.4362 -42.4341 -42.4341 -19.2896 -19.2896 -19.2848 -19.2848 -19.1170 -19.1170 -19.1088 -19.1088 -19.1046 -19.1046 -19.1042 -19.1042 -11.4054 -11.4054 -10.9467 -10.9467 -10.9105 -10.9105 -10.9052 -10.9052 -10.8201 -10.8201 -10.7969 -10.7969 -0.9788 -0.9788 -0.9067 -0.9067 -0.4295 -0.4295 -0.2470 -0.2470 -0.2000 -0.2000 -0.0366 -0.0366 0.2543 0.2543 0.5006 0.5006 0.5490 0.5490 0.7819 0.7819 0.8546 0.8546 0.9131 0.9131 1.0634 1.0634 1.2767 1.2767 1.3901 1.3901 1.5075 1.5075 1.6186 1.6186 1.6843 1.6843 4.3699 4.3699 4.3877 4.3877 4.4674 4.4674 4.5080 4.5080 4.5463 4.5463 4.5901 4.5901 5.2852 5.2852 5.3262 5.3262 5.3698 5.3698 5.4237 5.4237 7.8499 7.8499 9.4948 9.4948 9.8969 9.8969 10.2941 10.2941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9985 0.9985 0.9752 0.9752 0.6120 0.6120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1463 0.4347 ( 19045 PWs) bands (ev): -73.8640 -73.8640 -73.8635 -73.8635 -47.2371 -47.2371 -47.2369 -47.2369 -43.6434 -43.6434 -43.6427 -43.6427 -42.4471 -42.4471 -42.4469 -42.4469 -42.4358 -42.4358 -42.4345 -42.4345 -19.2888 -19.2888 -19.2857 -19.2857 -19.1158 -19.1158 -19.1106 -19.1106 -19.1047 -19.1047 -19.1035 -19.1035 -11.3055 -11.3055 -11.0218 -11.0218 -10.9230 -10.9230 -10.9068 -10.9068 -10.8417 -10.8417 -10.8012 -10.8012 -0.9089 -0.9089 -0.7876 -0.7876 -0.5208 -0.5208 -0.2800 -0.2800 -0.0642 -0.0642 0.0749 0.0749 0.3732 0.3732 0.4079 0.4079 0.5997 0.5997 0.6976 0.6976 0.7180 0.7180 0.9143 0.9143 1.1379 1.1379 1.2026 1.2026 1.3539 1.3539 1.4121 1.4121 1.5648 1.5648 1.6211 1.6211 4.3243 4.3243 4.3727 4.3727 4.4655 4.4655 4.5248 4.5248 4.5834 4.5834 4.6056 4.6056 5.2542 5.2542 5.3030 5.3030 5.3462 5.3462 5.4183 5.4183 8.6249 8.6249 9.4457 9.4457 9.7518 9.7518 10.2126 10.2127 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 0.9999 0.9999 0.9948 0.9948 0.7207 0.7207 0.3348 0.3348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1463-0.6328 ( 19049 PWs) bands (ev): -73.8645 -73.8645 -73.8631 -73.8631 -47.2371 -47.2371 -47.2369 -47.2369 -43.6432 -43.6432 -43.6429 -43.6429 -42.4471 -42.4471 -42.4469 -42.4469 -42.4354 -42.4354 -42.4349 -42.4349 -19.2879 -19.2879 -19.2867 -19.2867 -19.1146 -19.1146 -19.1121 -19.1121 -19.1048 -19.1048 -19.1031 -19.1031 -11.2069 -11.2069 -11.1191 -11.1191 -10.9354 -10.9354 -10.8756 -10.8756 -10.8527 -10.8527 -10.8175 -10.8175 -0.8722 -0.8722 -0.7275 -0.7275 -0.5154 -0.5154 -0.2509 -0.2509 -0.1072 -0.1072 0.0898 0.0898 0.2683 0.2683 0.3806 0.3806 0.5418 0.5418 0.6434 0.6434 0.8692 0.8692 0.9917 0.9917 1.1379 1.1379 1.2091 1.2091 1.3066 1.3066 1.4061 1.4061 1.5556 1.5556 1.6094 1.6094 4.3142 4.3142 4.3423 4.3423 4.4475 4.4475 4.5171 4.5171 4.5968 4.5968 4.6294 4.6294 5.2190 5.2190 5.3154 5.3154 5.3627 5.3627 5.4324 5.4324 9.1411 9.1411 9.2432 9.2432 9.5174 9.5174 9.7892 9.7892 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 0.9970 0.9970 0.4908 0.4908 0.0804 0.0804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1463-0.3659 ( 19044 PWs) bands (ev): -73.8639 -73.8639 -73.8636 -73.8636 -47.2371 -47.2371 -47.2369 -47.2369 -43.6434 -43.6434 -43.6427 -43.6427 -42.4471 -42.4471 -42.4469 -42.4469 -42.4358 -42.4358 -42.4345 -42.4345 -19.2888 -19.2888 -19.2857 -19.2857 -19.1158 -19.1158 -19.1106 -19.1106 -19.1047 -19.1047 -19.1035 -19.1035 -11.3318 -11.3318 -11.0119 -11.0119 -10.9204 -10.9204 -10.8781 -10.8781 -10.8377 -10.8377 -10.8162 -10.8162 -0.9433 -0.9433 -0.8614 -0.8614 -0.4812 -0.4812 -0.3273 -0.3273 -0.0822 -0.0822 -0.0218 -0.0218 0.3898 0.3898 0.4677 0.4677 0.6491 0.6491 0.7315 0.7315 0.7691 0.7691 0.9396 0.9396 1.1302 1.1302 1.1948 1.1948 1.3443 1.3443 1.4307 1.4307 1.5941 1.5941 1.6658 1.6658 4.3241 4.3241 4.3647 4.3647 4.4678 4.4678 4.5066 4.5066 4.5820 4.5820 4.6099 4.6099 5.2686 5.2686 5.3004 5.3004 5.3640 5.3640 5.4412 5.4412 8.3833 8.3833 9.2596 9.2596 9.8022 9.8022 10.0907 10.0907 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 0.9999 0.9999 0.9986 0.9986 0.7406 0.7406 0.2691 0.2691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1015-0.1981 ( 19055 PWs) bands (ev): -73.8645 -73.8645 -73.8638 -73.8638 -47.2372 -47.2372 -47.2368 -47.2368 -43.6436 -43.6436 -43.6425 -43.6425 -42.4472 -42.4472 -42.4468 -42.4468 -42.4362 -42.4362 -42.4341 -42.4341 -19.2896 -19.2896 -19.2848 -19.2848 -19.1170 -19.1170 -19.1088 -19.1088 -19.1046 -19.1046 -19.1042 -19.1042 -11.4054 -11.4054 -10.9467 -10.9467 -10.9105 -10.9105 -10.9052 -10.9052 -10.8201 -10.8201 -10.7969 -10.7969 -0.9788 -0.9788 -0.9067 -0.9067 -0.4295 -0.4295 -0.2470 -0.2470 -0.2000 -0.2000 -0.0366 -0.0366 0.2544 0.2544 0.5006 0.5006 0.5490 0.5490 0.7819 0.7819 0.8546 0.8546 0.9131 0.9131 1.0634 1.0634 1.2767 1.2767 1.3900 1.3900 1.5075 1.5075 1.6186 1.6186 1.6843 1.6843 4.3699 4.3699 4.3877 4.3877 4.4674 4.4674 4.5080 4.5080 4.5463 4.5463 4.5901 4.5901 5.2852 5.2852 5.3262 5.3262 5.3698 5.3698 5.4237 5.4237 7.8499 7.8499 9.4948 9.4948 9.8969 9.8969 10.2941 10.2941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9985 0.9985 0.9752 0.9752 0.6119 0.6119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1015 0.0687 ( 19065 PWs) bands (ev): -73.8655 -73.8655 -73.8634 -73.8634 -47.2373 -47.2373 -47.2367 -47.2367 -43.6437 -43.6437 -43.6424 -43.6424 -42.4473 -42.4473 -42.4467 -42.4467 -42.4365 -42.4365 -42.4339 -42.4339 -19.2901 -19.2901 -19.2843 -19.2843 -19.1176 -19.1176 -19.1072 -19.1072 -19.1050 -19.1050 -19.1048 -19.1048 -11.4344 -11.4344 -10.9729 -10.9729 -10.8907 -10.8907 -10.8889 -10.8889 -10.7961 -10.7961 -10.7956 -10.7956 -0.9684 -0.9684 -0.8723 -0.8723 -0.3656 -0.3656 -0.3393 -0.3393 -0.0967 -0.0967 -0.0095 -0.0095 0.0483 0.0483 0.5089 0.5089 0.5188 0.5188 0.7030 0.7030 0.8333 0.8333 0.8428 0.8428 1.0056 1.0056 1.4220 1.4220 1.4875 1.4875 1.5188 1.5188 1.6381 1.6381 1.7027 1.7027 4.4064 4.4064 4.4206 4.4206 4.4382 4.4382 4.4901 4.4901 4.5269 4.5269 4.5839 4.5839 5.2890 5.2890 5.2944 5.2944 5.4307 5.4307 5.4346 5.4346 7.6302 7.6302 9.4800 9.4800 9.6324 9.6324 10.6990 10.7032 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 0.9996 0.9996 0.9939 0.9939 0.7135 0.7135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1015 0.3356 ( 19062 PWs) bands (ev): -73.8647 -73.8647 -73.8639 -73.8639 -47.2372 -47.2372 -47.2368 -47.2368 -43.6436 -43.6436 -43.6425 -43.6425 -42.4472 -42.4472 -42.4468 -42.4468 -42.4362 -42.4362 -42.4342 -42.4342 -19.2896 -19.2896 -19.2849 -19.2849 -19.1170 -19.1170 -19.1088 -19.1088 -19.1046 -19.1046 -19.1042 -19.1042 -11.3660 -11.3660 -10.9927 -10.9927 -10.9359 -10.9359 -10.8952 -10.8952 -10.8076 -10.8076 -10.7938 -10.7938 -0.9748 -0.9748 -0.7519 -0.7519 -0.4265 -0.4265 -0.2262 -0.2262 -0.1284 -0.1284 0.0422 0.0422 0.2419 0.2419 0.4000 0.4000 0.4376 0.4376 0.7622 0.7622 0.8338 0.8338 0.9516 0.9516 1.0697 1.0697 1.2472 1.2472 1.3470 1.3470 1.4689 1.4689 1.5555 1.5555 1.6124 1.6124 4.3683 4.3683 4.4064 4.4064 4.4578 4.4578 4.5092 4.5092 4.5556 4.5556 4.5943 4.5943 5.2674 5.2674 5.3147 5.3147 5.3604 5.3604 5.4101 5.4101 8.2559 8.2559 9.4953 9.4953 9.8722 9.8722 10.2368 10.2368 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 0.9983 0.9983 0.9520 0.9520 0.5357 0.5357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1015-0.7319 ( 19040 PWs) bands (ev): -73.8641 -73.8641 -73.8631 -73.8631 -47.2371 -47.2371 -47.2369 -47.2369 -43.6433 -43.6433 -43.6428 -43.6428 -42.4471 -42.4471 -42.4469 -42.4469 -42.4357 -42.4357 -42.4346 -42.4346 -19.2885 -19.2885 -19.2860 -19.2860 -19.1154 -19.1154 -19.1113 -19.1113 -19.1042 -19.1042 -19.1037 -19.1037 -11.2410 -11.2410 -11.0891 -11.0891 -10.9317 -10.9317 -10.9118 -10.9118 -10.8198 -10.8198 -10.8117 -10.8117 -0.9687 -0.9687 -0.6488 -0.6488 -0.4742 -0.4742 -0.1995 -0.1995 -0.0899 -0.0899 0.0832 0.0832 0.2450 0.2450 0.4506 0.4506 0.5129 0.5129 0.7115 0.7115 0.7763 0.7763 0.9582 0.9582 1.1007 1.1007 1.2092 1.2092 1.2541 1.2541 1.4031 1.4031 1.5105 1.5105 1.6323 1.6323 4.3227 4.3227 4.3576 4.3576 4.4572 4.4572 4.5402 4.5402 4.5946 4.5946 4.6160 4.6160 5.2482 5.2482 5.2977 5.2977 5.3621 5.3621 5.3852 5.3852 9.1591 9.1591 9.2001 9.2001 9.8729 9.8729 10.0163 10.0163 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 0.9840 0.9840 0.5314 0.5314 0.1898 0.1898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1015-0.4650 ( 19064 PWs) bands (ev): -73.8650 -73.8650 -73.8634 -73.8634 -47.2371 -47.2371 -47.2369 -47.2369 -43.6433 -43.6433 -43.6428 -43.6428 -42.4471 -42.4471 -42.4469 -42.4469 -42.4358 -42.4358 -42.4346 -42.4346 -19.2885 -19.2885 -19.2860 -19.2860 -19.1154 -19.1154 -19.1113 -19.1113 -19.1042 -19.1042 -19.1037 -19.1037 -11.2924 -11.2924 -11.0402 -11.0402 -10.9207 -10.9207 -10.8863 -10.8863 -10.8526 -10.8526 -10.8090 -10.8090 -0.9817 -0.9817 -0.7597 -0.7597 -0.4619 -0.4619 -0.3248 -0.3248 -0.0667 -0.0667 0.0311 0.0311 0.3949 0.3949 0.5563 0.5563 0.5896 0.5896 0.6718 0.6718 0.7841 0.7841 0.9234 0.9234 1.0267 1.0267 1.1922 1.1922 1.2800 1.2800 1.4275 1.4275 1.5869 1.5869 1.6717 1.6717 4.3134 4.3134 4.3507 4.3507 4.4633 4.4633 4.5261 4.5261 4.5930 4.5930 4.6055 4.6055 5.2509 5.2509 5.2998 5.2998 5.3764 5.3764 5.4006 5.4006 8.7188 8.7188 9.1531 9.1531 9.8664 9.8664 10.1289 10.1289 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 0.9999 0.9999 0.9943 0.9943 0.5604 0.5604 0.3363 0.3363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3493-0.2972 ( 19045 PWs) bands (ev): -73.8640 -73.8640 -73.8635 -73.8635 -47.2371 -47.2371 -47.2369 -47.2369 -43.6434 -43.6434 -43.6427 -43.6427 -42.4471 -42.4471 -42.4469 -42.4469 -42.4358 -42.4358 -42.4345 -42.4345 -19.2888 -19.2888 -19.2857 -19.2857 -19.1158 -19.1158 -19.1106 -19.1106 -19.1047 -19.1047 -19.1035 -19.1035 -11.3052 -11.3052 -11.0232 -11.0232 -10.9205 -10.9205 -10.9091 -10.9091 -10.8397 -10.8397 -10.8023 -10.8023 -0.9507 -0.9507 -0.7761 -0.7761 -0.4618 -0.4618 -0.2005 -0.2005 -0.1165 -0.1165 -0.0229 -0.0229 0.3495 0.3495 0.4519 0.4519 0.5460 0.5460 0.7019 0.7019 0.7951 0.7951 1.0026 1.0026 1.0920 1.0920 1.2213 1.2213 1.3121 1.3121 1.4116 1.4116 1.5405 1.5405 1.6136 1.6136 4.3463 4.3463 4.3626 4.3626 4.4692 4.4692 4.4982 4.4982 4.5808 4.5808 4.6142 4.6142 5.2522 5.2522 5.3089 5.3089 5.3613 5.3613 5.4197 5.4197 8.6285 8.6285 9.3159 9.3159 9.8929 9.8929 10.1200 10.1200 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 0.9999 0.9999 0.9993 0.9993 0.7579 0.7579 0.2109 0.2109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3493-0.0303 ( 19062 PWs) bands (ev): -73.8647 -73.8647 -73.8639 -73.8639 -47.2372 -47.2372 -47.2368 -47.2368 -43.6436 -43.6436 -43.6425 -43.6425 -42.4472 -42.4472 -42.4468 -42.4468 -42.4362 -42.4362 -42.4342 -42.4342 -19.2896 -19.2896 -19.2849 -19.2849 -19.1170 -19.1170 -19.1088 -19.1088 -19.1046 -19.1046 -19.1042 -19.1042 -11.3660 -11.3660 -10.9927 -10.9927 -10.9359 -10.9359 -10.8952 -10.8952 -10.8076 -10.8076 -10.7939 -10.7939 -0.9748 -0.9748 -0.7519 -0.7519 -0.4265 -0.4265 -0.2262 -0.2262 -0.1284 -0.1284 0.0422 0.0422 0.2419 0.2419 0.4000 0.4000 0.4376 0.4376 0.7622 0.7622 0.8338 0.8338 0.9516 0.9516 1.0697 1.0697 1.2472 1.2472 1.3470 1.3470 1.4689 1.4689 1.5555 1.5555 1.6124 1.6124 4.3683 4.3683 4.4064 4.4064 4.4578 4.4578 4.5092 4.5092 4.5556 4.5556 4.5943 4.5943 5.2674 5.2674 5.3147 5.3147 5.3604 5.3604 5.4102 5.4102 8.2559 8.2559 9.4953 9.4953 9.8722 9.8722 10.2368 10.2368 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 0.9983 0.9983 0.9519 0.9519 0.5357 0.5357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3493 0.2365 ( 19047 PWs) bands (ev): -73.8641 -73.8641 -73.8637 -73.8637 -47.2372 -47.2372 -47.2368 -47.2368 -43.6436 -43.6436 -43.6425 -43.6425 -42.4472 -42.4472 -42.4468 -42.4468 -42.4362 -42.4362 -42.4342 -42.4342 -19.2896 -19.2896 -19.2848 -19.2848 -19.1170 -19.1170 -19.1088 -19.1088 -19.1046 -19.1046 -19.1042 -19.1042 -11.3425 -11.3425 -11.0098 -11.0098 -10.9302 -10.9302 -10.9132 -10.9132 -10.8109 -10.8109 -10.7884 -10.7884 -0.9788 -0.9788 -0.6490 -0.6490 -0.3787 -0.3787 -0.1850 -0.1850 -0.1503 -0.1503 0.0482 0.0482 0.2316 0.2316 0.3747 0.3747 0.4730 0.4730 0.7505 0.7505 0.7807 0.7807 0.9198 0.9198 1.0181 1.0181 1.2264 1.2264 1.3239 1.3239 1.4726 1.4726 1.5144 1.5144 1.5925 1.5925 4.3800 4.3800 4.4066 4.4066 4.4682 4.4682 4.5117 4.5117 4.5513 4.5513 4.5940 4.5940 5.2758 5.2758 5.2970 5.2970 5.3375 5.3375 5.4142 5.4142 8.5188 8.5188 9.5100 9.5100 9.8377 9.8377 10.3711 10.3711 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 0.9999 0.9999 0.9980 0.9980 0.9645 0.9645 0.5416 0.5416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3493-0.8310 ( 19029 PWs) bands (ev): -73.8636 -73.8636 -73.8631 -73.8631 -47.2371 -47.2371 -47.2369 -47.2369 -43.6434 -43.6434 -43.6427 -43.6427 -42.4471 -42.4471 -42.4469 -42.4469 -42.4359 -42.4359 -42.4345 -42.4345 -19.2888 -19.2888 -19.2857 -19.2857 -19.1159 -19.1159 -19.1106 -19.1106 -19.1047 -19.1047 -19.1035 -19.1035 -11.2502 -11.2502 -11.0400 -11.0400 -10.9690 -10.9690 -10.9278 -10.9278 -10.8244 -10.8244 -10.7950 -10.7950 -0.9303 -0.9303 -0.6037 -0.6037 -0.3748 -0.3748 -0.2792 -0.2792 -0.0484 -0.0484 0.0595 0.0595 0.1885 0.1885 0.4325 0.4325 0.5307 0.5307 0.6577 0.6577 0.8808 0.8808 0.9103 0.9103 1.0325 1.0325 1.1951 1.1951 1.3474 1.3474 1.3915 1.3915 1.4738 1.4738 1.5234 1.5234 4.3535 4.3535 4.3783 4.3783 4.4682 4.4682 4.5145 4.5145 4.5848 4.5848 4.6088 4.6088 5.2526 5.2526 5.2811 5.2811 5.3502 5.3502 5.4024 5.4024 9.2487 9.2487 9.3485 9.3485 9.8885 9.8885 10.1363 10.1363 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 0.9999 0.9999 0.9976 0.9976 0.6987 0.6987 0.2853 0.2853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3493-0.5641 ( 19040 PWs) bands (ev): -73.8643 -73.8643 -73.8629 -73.8629 -47.2371 -47.2371 -47.2369 -47.2369 -43.6432 -43.6432 -43.6429 -43.6429 -42.4471 -42.4471 -42.4469 -42.4469 -42.4354 -42.4354 -42.4349 -42.4349 -19.2879 -19.2879 -19.2867 -19.2867 -19.1147 -19.1147 -19.1121 -19.1121 -19.1048 -19.1048 -19.1031 -19.1031 -11.1966 -11.1966 -11.0998 -11.0998 -10.9470 -10.9470 -10.9140 -10.9140 -10.8433 -10.8433 -10.8089 -10.8089 -0.8848 -0.8848 -0.6545 -0.6545 -0.4386 -0.4386 -0.2950 -0.2950 -0.1117 -0.1117 0.0365 0.0365 0.2891 0.2891 0.3943 0.3943 0.5533 0.5533 0.6635 0.6635 0.8755 0.8755 1.0102 1.0102 1.0802 1.0802 1.1605 1.1605 1.3160 1.3160 1.3773 1.3773 1.5239 1.5239 1.5906 1.5906 4.3338 4.3338 4.3442 4.3442 4.4525 4.4525 4.5074 4.5074 4.5967 4.5967 4.6244 4.6244 5.2449 5.2449 5.2646 5.2646 5.3799 5.3799 5.4280 5.4280 9.1481 9.1481 9.3678 9.3678 9.7135 9.7135 9.8915 9.8915 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 0.9985 0.9985 0.4923 0.4923 0.1125 0.1125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6419 0.0991 ( 19049 PWs) bands (ev): -73.8645 -73.8645 -73.8631 -73.8631 -47.2371 -47.2371 -47.2369 -47.2369 -43.6432 -43.6432 -43.6429 -43.6429 -42.4471 -42.4471 -42.4469 -42.4469 -42.4354 -42.4354 -42.4349 -42.4349 -19.2879 -19.2879 -19.2867 -19.2867 -19.1146 -19.1146 -19.1121 -19.1121 -19.1048 -19.1048 -19.1031 -19.1031 -11.2060 -11.2060 -11.1208 -11.1208 -10.9336 -10.9336 -10.8765 -10.8765 -10.8532 -10.8532 -10.8171 -10.8171 -0.9146 -0.9146 -0.6624 -0.6624 -0.5038 -0.5038 -0.3202 -0.3202 -0.0442 -0.0442 0.0561 0.0561 0.2857 0.2857 0.3762 0.3762 0.5475 0.5475 0.6216 0.6216 0.8697 0.8697 0.9941 0.9941 1.1270 1.1270 1.2362 1.2362 1.3171 1.3171 1.4058 1.4058 1.5298 1.5298 1.6131 1.6131 4.3198 4.3198 4.3389 4.3389 4.4520 4.4520 4.5130 4.5130 4.5977 4.5977 4.6243 4.6243 5.2506 5.2506 5.2960 5.2960 5.3492 5.3492 5.4358 5.4358 9.0676 9.0676 9.3840 9.3840 9.4646 9.4646 9.9287 9.9287 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 0.9978 0.9978 0.4742 0.4742 0.1129 0.1129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6419 0.3659 ( 19040 PWs) bands (ev): -73.8641 -73.8641 -73.8631 -73.8631 -47.2371 -47.2371 -47.2369 -47.2369 -43.6433 -43.6433 -43.6428 -43.6428 -42.4471 -42.4471 -42.4469 -42.4469 -42.4357 -42.4357 -42.4346 -42.4346 -19.2885 -19.2885 -19.2860 -19.2860 -19.1154 -19.1154 -19.1113 -19.1113 -19.1042 -19.1042 -19.1037 -19.1037 -11.2410 -11.2410 -11.0891 -11.0891 -10.9317 -10.9317 -10.9118 -10.9118 -10.8198 -10.8198 -10.8117 -10.8117 -0.9687 -0.9687 -0.6488 -0.6488 -0.4742 -0.4742 -0.1995 -0.1995 -0.0899 -0.0899 0.0832 0.0832 0.2450 0.2450 0.4506 0.4506 0.5129 0.5129 0.7115 0.7115 0.7763 0.7763 0.9582 0.9582 1.1007 1.1007 1.2092 1.2092 1.2541 1.2541 1.4031 1.4031 1.5105 1.5105 1.6323 1.6323 4.3227 4.3227 4.3575 4.3575 4.4572 4.4572 4.5402 4.5402 4.5946 4.5946 4.6160 4.6160 5.2482 5.2482 5.2977 5.2977 5.3621 5.3621 5.3852 5.3852 9.1591 9.1591 9.2001 9.2001 9.8729 9.8729 10.0163 10.0163 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 0.9840 0.9840 0.5314 0.5314 0.1898 0.1898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6419 0.6328 ( 19029 PWs) bands (ev): -73.8636 -73.8636 -73.8631 -73.8631 -47.2371 -47.2371 -47.2369 -47.2369 -43.6434 -43.6434 -43.6427 -43.6427 -42.4471 -42.4471 -42.4469 -42.4469 -42.4358 -42.4358 -42.4345 -42.4345 -19.2888 -19.2888 -19.2857 -19.2857 -19.1159 -19.1159 -19.1106 -19.1106 -19.1047 -19.1047 -19.1035 -19.1035 -11.2507 -11.2507 -11.0379 -11.0379 -10.9663 -10.9663 -10.9345 -10.9345 -10.8181 -10.8181 -10.7991 -10.7991 -0.9044 -0.9044 -0.6124 -0.6124 -0.4689 -0.4689 -0.1733 -0.1733 -0.0725 -0.0725 0.0254 0.0254 0.2251 0.2251 0.4023 0.4023 0.5779 0.5779 0.7207 0.7207 0.7914 0.7914 0.8651 0.8651 1.0713 1.0713 1.1631 1.1631 1.3496 1.3496 1.4160 1.4160 1.4797 1.4797 1.5333 1.5333 4.3435 4.3435 4.3829 4.3829 4.4658 4.4658 4.5290 4.5290 4.5882 4.5882 4.6122 4.6122 5.2209 5.2209 5.2896 5.2896 5.3386 5.3386 5.4195 5.4195 9.1373 9.1373 9.4868 9.4868 10.0048 10.0048 10.0455 10.0455 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 0.9999 0.9999 0.9929 0.9929 0.6438 0.6438 0.2372 0.2372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6419-0.4347 ( 19065 PWs) bands (ev): -73.8647 -73.8647 -73.8637 -73.8637 -47.2371 -47.2371 -47.2369 -47.2369 -43.6433 -43.6433 -43.6428 -43.6428 -42.4471 -42.4471 -42.4469 -42.4469 -42.4357 -42.4357 -42.4346 -42.4346 -19.2885 -19.2885 -19.2860 -19.2860 -19.1154 -19.1154 -19.1113 -19.1113 -19.1042 -19.1042 -19.1037 -19.1037 -11.2215 -11.2215 -11.0593 -11.0593 -10.9683 -10.9683 -10.9284 -10.9284 -10.8351 -10.8351 -10.7964 -10.7964 -0.9439 -0.9439 -0.5938 -0.5938 -0.3433 -0.3433 -0.3060 -0.3060 -0.0181 -0.0181 0.0605 0.0605 0.2001 0.2001 0.4908 0.4908 0.5446 0.5446 0.7002 0.7002 0.8079 0.8079 0.8889 0.8889 1.0607 1.0607 1.1258 1.1258 1.2093 1.2093 1.4046 1.4046 1.4836 1.4836 1.6172 1.6172 4.3301 4.3301 4.3623 4.3623 4.4651 4.4651 4.5315 4.5315 4.5971 4.5971 4.6063 4.6063 5.2089 5.2089 5.3031 5.3031 5.3393 5.3393 5.3999 5.3999 9.2811 9.2811 9.5419 9.5419 9.9755 9.9755 10.0423 10.0423 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 0.9999 0.9999 0.9915 0.9915 0.4841 0.4841 0.3240 0.3240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6419-0.1678 ( 19040 PWs) bands (ev): -73.8643 -73.8643 -73.8629 -73.8629 -47.2371 -47.2371 -47.2369 -47.2369 -43.6432 -43.6432 -43.6429 -43.6429 -42.4471 -42.4471 -42.4469 -42.4469 -42.4354 -42.4354 -42.4349 -42.4349 -19.2879 -19.2879 -19.2867 -19.2867 -19.1146 -19.1146 -19.1121 -19.1121 -19.1048 -19.1048 -19.1031 -19.1031 -11.1977 -11.1977 -11.0977 -11.0977 -10.9484 -10.9484 -10.9140 -10.9140 -10.8430 -10.8430 -10.8090 -10.8090 -0.8252 -0.8252 -0.7185 -0.7185 -0.4666 -0.4666 -0.3067 -0.3067 -0.0355 -0.0355 0.0184 0.0184 0.2274 0.2274 0.4945 0.4945 0.5510 0.5510 0.6649 0.6649 0.8202 0.8202 0.9237 0.9237 1.1271 1.1271 1.2165 1.2165 1.2875 1.2875 1.3729 1.3729 1.5562 1.5562 1.5813 1.5813 4.3127 4.3127 4.3605 4.3605 4.4468 4.4468 4.5221 4.5221 4.5961 4.5961 4.6238 4.6238 5.2265 5.2265 5.2813 5.2813 5.3653 5.3653 5.4376 5.4376 9.1801 9.1801 9.2987 9.2987 9.6430 9.6430 10.0385 10.0385 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 0.9957 0.9957 0.5027 0.5027 0.1166 0.1166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3941-0.0000 ( 19044 PWs) bands (ev): -73.8639 -73.8639 -73.8636 -73.8636 -47.2371 -47.2371 -47.2369 -47.2369 -43.6434 -43.6434 -43.6427 -43.6427 -42.4471 -42.4471 -42.4469 -42.4469 -42.4358 -42.4358 -42.4345 -42.4345 -19.2888 -19.2888 -19.2857 -19.2857 -19.1158 -19.1158 -19.1106 -19.1106 -19.1047 -19.1047 -19.1035 -19.1035 -11.3318 -11.3318 -11.0119 -11.0119 -10.9204 -10.9204 -10.8781 -10.8781 -10.8377 -10.8377 -10.8162 -10.8162 -0.9433 -0.9433 -0.8614 -0.8614 -0.4812 -0.4812 -0.3273 -0.3273 -0.0822 -0.0822 -0.0218 -0.0218 0.3898 0.3898 0.4677 0.4677 0.6491 0.6491 0.7315 0.7315 0.7691 0.7691 0.9396 0.9396 1.1302 1.1302 1.1948 1.1948 1.3443 1.3443 1.4307 1.4307 1.5941 1.5941 1.6658 1.6658 4.3241 4.3241 4.3647 4.3647 4.4678 4.4678 4.5066 4.5066 4.5820 4.5820 4.6099 4.6099 5.2686 5.2686 5.3004 5.3004 5.3640 5.3640 5.4412 5.4412 8.3833 8.3833 9.2596 9.2596 9.8022 9.8022 10.0907 10.0907 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 0.9999 0.9999 0.9986 0.9986 0.7407 0.7407 0.2691 0.2691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3941 0.2669 ( 19064 PWs) bands (ev): -73.8650 -73.8650 -73.8634 -73.8634 -47.2371 -47.2371 -47.2369 -47.2369 -43.6433 -43.6433 -43.6428 -43.6428 -42.4471 -42.4471 -42.4469 -42.4469 -42.4358 -42.4358 -42.4346 -42.4346 -19.2885 -19.2885 -19.2860 -19.2860 -19.1154 -19.1154 -19.1113 -19.1113 -19.1042 -19.1042 -19.1037 -19.1037 -11.2924 -11.2924 -11.0402 -11.0402 -10.9207 -10.9207 -10.8863 -10.8863 -10.8526 -10.8526 -10.8090 -10.8090 -0.9817 -0.9817 -0.7597 -0.7597 -0.4619 -0.4619 -0.3248 -0.3248 -0.0667 -0.0667 0.0311 0.0311 0.3949 0.3949 0.5563 0.5563 0.5896 0.5896 0.6718 0.6718 0.7841 0.7841 0.9234 0.9234 1.0267 1.0267 1.1922 1.1922 1.2800 1.2800 1.4275 1.4275 1.5869 1.5869 1.6718 1.6718 4.3134 4.3134 4.3507 4.3507 4.4633 4.4633 4.5261 4.5261 4.5930 4.5930 4.6055 4.6055 5.2509 5.2509 5.2998 5.2998 5.3764 5.3764 5.4006 5.4006 8.7188 8.7188 9.1531 9.1531 9.8664 9.8664 10.1289 10.1289 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 0.9999 0.9999 0.9943 0.9943 0.5604 0.5604 0.3363 0.3363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3941 0.5337 ( 19040 PWs) bands (ev): -73.8643 -73.8643 -73.8629 -73.8629 -47.2371 -47.2371 -47.2369 -47.2369 -43.6432 -43.6432 -43.6429 -43.6429 -42.4471 -42.4471 -42.4469 -42.4469 -42.4354 -42.4354 -42.4349 -42.4349 -19.2879 -19.2879 -19.2867 -19.2867 -19.1146 -19.1146 -19.1121 -19.1121 -19.1048 -19.1048 -19.1031 -19.1031 -11.1977 -11.1977 -11.0977 -11.0977 -10.9484 -10.9484 -10.9140 -10.9140 -10.8430 -10.8430 -10.8090 -10.8090 -0.8252 -0.8252 -0.7185 -0.7185 -0.4667 -0.4667 -0.3067 -0.3067 -0.0355 -0.0355 0.0184 0.0184 0.2274 0.2274 0.4945 0.4945 0.5510 0.5510 0.6649 0.6649 0.8202 0.8202 0.9237 0.9237 1.1270 1.1270 1.2165 1.2165 1.2876 1.2876 1.3729 1.3729 1.5562 1.5562 1.5813 1.5813 4.3127 4.3127 4.3605 4.3605 4.4468 4.4468 4.5221 4.5221 4.5961 4.5961 4.6238 4.6238 5.2265 5.2265 5.2813 5.2813 5.3653 5.3653 5.4376 5.4376 9.1801 9.1801 9.2987 9.2987 9.6430 9.6430 10.0385 10.0385 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 0.9957 0.9957 0.5027 0.5027 0.1166 0.1166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3941-0.5337 ( 19040 PWs) bands (ev): -73.8643 -73.8643 -73.8629 -73.8629 -47.2371 -47.2371 -47.2369 -47.2369 -43.6432 -43.6432 -43.6429 -43.6429 -42.4471 -42.4471 -42.4469 -42.4469 -42.4354 -42.4354 -42.4349 -42.4349 -19.2879 -19.2879 -19.2867 -19.2867 -19.1147 -19.1147 -19.1121 -19.1121 -19.1048 -19.1048 -19.1031 -19.1031 -11.1966 -11.1966 -11.0999 -11.0999 -10.9470 -10.9470 -10.9140 -10.9140 -10.8433 -10.8433 -10.8089 -10.8089 -0.8848 -0.8848 -0.6545 -0.6545 -0.4386 -0.4386 -0.2950 -0.2950 -0.1117 -0.1117 0.0365 0.0365 0.2891 0.2891 0.3943 0.3943 0.5533 0.5533 0.6635 0.6635 0.8755 0.8755 1.0102 1.0102 1.0802 1.0802 1.1605 1.1605 1.3160 1.3160 1.3773 1.3773 1.5239 1.5239 1.5906 1.5906 4.3338 4.3338 4.3442 4.3442 4.4525 4.4525 4.5074 4.5074 4.5967 4.5967 4.6244 4.6244 5.2449 5.2449 5.2646 5.2646 5.3799 5.3799 5.4280 5.4280 9.1481 9.1481 9.3678 9.3678 9.7135 9.7135 9.8915 9.8915 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 0.9985 0.9985 0.4923 0.4923 0.1125 0.1125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3941-0.2669 ( 19064 PWs) bands (ev): -73.8650 -73.8650 -73.8634 -73.8634 -47.2371 -47.2371 -47.2369 -47.2369 -43.6433 -43.6433 -43.6428 -43.6428 -42.4471 -42.4471 -42.4469 -42.4469 -42.4358 -42.4358 -42.4346 -42.4346 -19.2885 -19.2885 -19.2860 -19.2860 -19.1154 -19.1154 -19.1113 -19.1113 -19.1042 -19.1042 -19.1037 -19.1037 -11.2924 -11.2924 -11.0402 -11.0402 -10.9207 -10.9207 -10.8863 -10.8863 -10.8526 -10.8526 -10.8090 -10.8090 -0.9817 -0.9817 -0.7597 -0.7597 -0.4619 -0.4619 -0.3248 -0.3248 -0.0667 -0.0667 0.0311 0.0311 0.3949 0.3949 0.5563 0.5563 0.5896 0.5896 0.6718 0.6718 0.7841 0.7841 0.9234 0.9234 1.0267 1.0267 1.1922 1.1922 1.2800 1.2800 1.4275 1.4275 1.5869 1.5869 1.6718 1.6718 4.3134 4.3134 4.3507 4.3507 4.4633 4.4633 4.5261 4.5261 4.5930 4.5930 4.6055 4.6055 5.2509 5.2509 5.2998 5.2998 5.3763 5.3763 5.4006 5.4006 8.7188 8.7188 9.1531 9.1531 9.8664 9.8664 10.1289 10.1289 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 0.9999 0.9999 0.9943 0.9943 0.5604 0.5604 0.3363 0.3363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2926-0.1981 ( 19046 PWs) bands (ev): -73.8643 -73.8643 -73.8633 -73.8633 -47.2371 -47.2371 -47.2369 -47.2369 -43.6433 -43.6433 -43.6428 -43.6428 -42.4471 -42.4471 -42.4469 -42.4469 -42.4357 -42.4357 -42.4346 -42.4346 -19.2885 -19.2885 -19.2860 -19.2860 -19.1154 -19.1154 -19.1113 -19.1113 -19.1042 -19.1042 -19.1037 -19.1037 -11.2838 -11.2838 -11.0769 -11.0769 -10.9047 -10.9047 -10.8781 -10.8781 -10.8323 -10.8323 -10.8244 -10.8244 -0.9913 -0.9913 -0.7535 -0.7535 -0.5264 -0.5264 -0.2775 -0.2775 -0.0080 -0.0080 0.0572 0.0572 0.3384 0.3384 0.4886 0.4886 0.5235 0.5235 0.6652 0.6652 0.7219 0.7219 1.0107 1.0107 1.1037 1.1037 1.2381 1.2381 1.2899 1.2899 1.4485 1.4485 1.5609 1.5609 1.6727 1.6727 4.3177 4.3177 4.3382 4.3382 4.4618 4.4618 4.5334 4.5334 4.5952 4.5952 4.6138 4.6138 5.2537 5.2537 5.3162 5.3162 5.3677 5.3677 5.3975 5.3975 8.7720 8.7720 9.2002 9.2002 9.7106 9.7106 9.9209 9.9209 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 0.9999 0.9999 0.9902 0.9902 0.5191 0.5191 0.2164 0.2164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2926 0.0687 ( 19045 PWs) bands (ev): -73.8640 -73.8640 -73.8635 -73.8635 -47.2371 -47.2371 -47.2369 -47.2369 -43.6434 -43.6434 -43.6427 -43.6427 -42.4471 -42.4471 -42.4469 -42.4469 -42.4358 -42.4358 -42.4345 -42.4345 -19.2888 -19.2888 -19.2857 -19.2857 -19.1158 -19.1158 -19.1106 -19.1106 -19.1047 -19.1047 -19.1035 -19.1035 -11.3052 -11.3052 -11.0232 -11.0232 -10.9205 -10.9205 -10.9091 -10.9091 -10.8397 -10.8397 -10.8022 -10.8022 -0.9507 -0.9507 -0.7761 -0.7761 -0.4618 -0.4618 -0.2004 -0.2004 -0.1165 -0.1165 -0.0229 -0.0229 0.3495 0.3495 0.4519 0.4519 0.5460 0.5460 0.7019 0.7019 0.7951 0.7951 1.0026 1.0026 1.0920 1.0920 1.2213 1.2213 1.3121 1.3121 1.4116 1.4116 1.5405 1.5405 1.6136 1.6136 4.3463 4.3463 4.3626 4.3626 4.4692 4.4692 4.4982 4.4982 4.5807 4.5807 4.6142 4.6142 5.2522 5.2522 5.3089 5.3089 5.3613 5.3613 5.4197 5.4197 8.6285 8.6285 9.3159 9.3159 9.8929 9.8929 10.1201 10.1201 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 0.9999 0.9999 0.9993 0.9993 0.7579 0.7579 0.2109 0.2109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2926 0.3356 ( 19050 PWs) bands (ev): -73.8641 -73.8641 -73.8635 -73.8635 -47.2371 -47.2371 -47.2369 -47.2369 -43.6433 -43.6433 -43.6428 -43.6428 -42.4471 -42.4471 -42.4469 -42.4469 -42.4357 -42.4357 -42.4346 -42.4346 -19.2885 -19.2885 -19.2860 -19.2860 -19.1154 -19.1154 -19.1113 -19.1113 -19.1042 -19.1042 -19.1037 -19.1037 -11.2584 -11.2584 -11.0297 -11.0297 -10.9334 -10.9334 -10.9291 -10.9291 -10.8619 -10.8619 -10.7943 -10.7943 -0.9437 -0.9437 -0.6992 -0.6992 -0.4081 -0.4081 -0.2279 -0.2279 -0.0752 -0.0752 0.0408 0.0408 0.3739 0.3739 0.4995 0.4995 0.5949 0.5949 0.6427 0.6427 0.7581 0.7581 0.8737 0.8737 1.0264 1.0264 1.1589 1.1589 1.2298 1.2298 1.4289 1.4289 1.5253 1.5253 1.6406 1.6406 4.3275 4.3275 4.3579 4.3579 4.4745 4.4745 4.5195 4.5195 4.5953 4.5953 4.6059 4.6059 5.2241 5.2241 5.3013 5.3013 5.3527 5.3527 5.4022 5.4022 9.0321 9.0321 9.4128 9.4128 10.0256 10.0256 10.0717 10.0717 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 0.9999 0.9999 0.9965 0.9965 0.5175 0.5175 0.3304 0.3304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2926-0.7319 ( 19036 PWs) bands (ev): -73.8635 -73.8635 -73.8634 -73.8634 -47.2371 -47.2371 -47.2369 -47.2369 -43.6432 -43.6432 -43.6429 -43.6429 -42.4470 -42.4470 -42.4470 -42.4470 -42.4354 -42.4354 -42.4349 -42.4349 -19.2879 -19.2879 -19.2867 -19.2867 -19.1146 -19.1146 -19.1121 -19.1121 -19.1048 -19.1048 -19.1031 -19.1031 -11.1851 -11.1851 -11.0966 -11.0966 -10.9586 -10.9586 -10.9061 -10.9061 -10.8657 -10.8657 -10.7991 -10.7991 -0.8349 -0.8349 -0.6890 -0.6890 -0.4429 -0.4429 -0.2254 -0.2254 -0.1151 -0.1151 0.0051 0.0051 0.3476 0.3476 0.3819 0.3819 0.5485 0.5485 0.6499 0.6499 0.8380 0.8380 0.9259 0.9259 1.1033 1.1033 1.1660 1.1660 1.3105 1.3105 1.4075 1.4075 1.4956 1.4956 1.5884 1.5884 4.3253 4.3253 4.3590 4.3590 4.4493 4.4493 4.5137 4.5137 4.5970 4.5970 4.6235 4.6235 5.2007 5.2007 5.3210 5.3210 5.3450 5.3450 5.4327 5.4327 9.2134 9.2134 9.5691 9.5691 9.6365 9.6365 9.9283 9.9283 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 0.9977 0.9977 0.4860 0.4860 0.1192 0.1192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2926-0.4650 ( 19049 PWs) bands (ev): -73.8645 -73.8645 -73.8631 -73.8631 -47.2371 -47.2371 -47.2369 -47.2369 -43.6432 -43.6432 -43.6429 -43.6429 -42.4471 -42.4471 -42.4469 -42.4469 -42.4354 -42.4354 -42.4349 -42.4349 -19.2879 -19.2879 -19.2867 -19.2867 -19.1146 -19.1146 -19.1121 -19.1121 -19.1048 -19.1048 -19.1031 -19.1031 -11.2060 -11.2060 -11.1208 -11.1208 -10.9336 -10.9336 -10.8765 -10.8765 -10.8532 -10.8532 -10.8171 -10.8171 -0.9146 -0.9146 -0.6624 -0.6624 -0.5038 -0.5038 -0.3202 -0.3202 -0.0442 -0.0442 0.0561 0.0561 0.2857 0.2857 0.3762 0.3762 0.5475 0.5475 0.6216 0.6216 0.8697 0.8697 0.9941 0.9941 1.1270 1.1270 1.2362 1.2362 1.3171 1.3171 1.4058 1.4058 1.5298 1.5298 1.6131 1.6131 4.3198 4.3198 4.3389 4.3389 4.4520 4.4520 4.5130 4.5130 4.5977 4.5977 4.6243 4.6243 5.2506 5.2506 5.2960 5.2960 5.3492 5.3492 5.4358 5.4358 9.0676 9.0676 9.3840 9.3840 9.4646 9.4646 9.9287 9.9287 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 0.9978 0.9978 0.4741 0.4741 0.1129 0.1129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0448-0.2972 ( 19045 PWs) bands (ev): -73.8640 -73.8640 -73.8635 -73.8635 -47.2371 -47.2371 -47.2369 -47.2369 -43.6434 -43.6434 -43.6427 -43.6427 -42.4471 -42.4471 -42.4469 -42.4469 -42.4358 -42.4358 -42.4345 -42.4345 -19.2888 -19.2888 -19.2857 -19.2857 -19.1158 -19.1158 -19.1106 -19.1106 -19.1047 -19.1047 -19.1035 -19.1035 -11.3055 -11.3055 -11.0218 -11.0218 -10.9230 -10.9230 -10.9068 -10.9068 -10.8417 -10.8417 -10.8013 -10.8013 -0.9089 -0.9089 -0.7876 -0.7876 -0.5208 -0.5208 -0.2801 -0.2801 -0.0642 -0.0642 0.0749 0.0749 0.3732 0.3732 0.4079 0.4079 0.5997 0.5997 0.6976 0.6976 0.7180 0.7180 0.9143 0.9143 1.1379 1.1379 1.2026 1.2026 1.3539 1.3539 1.4121 1.4121 1.5648 1.5648 1.6211 1.6211 4.3243 4.3243 4.3727 4.3727 4.4655 4.4655 4.5248 4.5248 4.5834 4.5834 4.6056 4.6056 5.2542 5.2542 5.3030 5.3030 5.3462 5.3462 5.4183 5.4183 8.6249 8.6249 9.4457 9.4457 9.7518 9.7518 10.2126 10.2126 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 0.9999 0.9999 0.9948 0.9948 0.7207 0.7207 0.3347 0.3347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0448-0.0303 ( 19062 PWs) bands (ev): -73.8647 -73.8647 -73.8639 -73.8639 -47.2372 -47.2372 -47.2368 -47.2368 -43.6436 -43.6436 -43.6425 -43.6425 -42.4472 -42.4472 -42.4468 -42.4468 -42.4362 -42.4362 -42.4342 -42.4342 -19.2896 -19.2896 -19.2849 -19.2849 -19.1170 -19.1170 -19.1088 -19.1088 -19.1046 -19.1046 -19.1042 -19.1042 -11.3660 -11.3660 -10.9927 -10.9927 -10.9359 -10.9359 -10.8952 -10.8952 -10.8076 -10.8076 -10.7939 -10.7939 -0.9748 -0.9748 -0.7519 -0.7519 -0.4265 -0.4265 -0.2262 -0.2262 -0.1284 -0.1284 0.0422 0.0422 0.2419 0.2419 0.4000 0.4000 0.4376 0.4376 0.7622 0.7622 0.8338 0.8338 0.9516 0.9516 1.0697 1.0697 1.2472 1.2472 1.3470 1.3470 1.4689 1.4689 1.5555 1.5555 1.6124 1.6124 4.3683 4.3683 4.4064 4.4064 4.4578 4.4578 4.5092 4.5092 4.5556 4.5556 4.5943 4.5943 5.2674 5.2674 5.3147 5.3147 5.3604 5.3604 5.4101 5.4101 8.2559 8.2559 9.4953 9.4953 9.8722 9.8722 10.2368 10.2368 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 0.9983 0.9983 0.9519 0.9519 0.5357 0.5357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0448 0.2365 ( 19047 PWs) bands (ev): -73.8641 -73.8641 -73.8637 -73.8637 -47.2372 -47.2372 -47.2368 -47.2368 -43.6436 -43.6436 -43.6425 -43.6425 -42.4472 -42.4472 -42.4468 -42.4468 -42.4362 -42.4362 -42.4342 -42.4342 -19.2896 -19.2896 -19.2848 -19.2848 -19.1170 -19.1170 -19.1088 -19.1088 -19.1046 -19.1046 -19.1042 -19.1042 -11.3425 -11.3425 -11.0098 -11.0098 -10.9302 -10.9302 -10.9132 -10.9132 -10.8109 -10.8109 -10.7884 -10.7884 -0.9788 -0.9788 -0.6490 -0.6490 -0.3787 -0.3787 -0.1850 -0.1850 -0.1503 -0.1503 0.0482 0.0482 0.2316 0.2316 0.3747 0.3747 0.4730 0.4730 0.7505 0.7505 0.7807 0.7807 0.9198 0.9198 1.0181 1.0181 1.2264 1.2264 1.3239 1.3239 1.4726 1.4726 1.5144 1.5144 1.5925 1.5925 4.3800 4.3800 4.4066 4.4066 4.4682 4.4682 4.5117 4.5117 4.5513 4.5513 4.5940 4.5940 5.2759 5.2759 5.2970 5.2970 5.3375 5.3375 5.4142 5.4142 8.5188 8.5188 9.5100 9.5100 9.8377 9.8377 10.3711 10.3711 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 0.9999 0.9999 0.9980 0.9980 0.9645 0.9645 0.5417 0.5417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0448-0.8310 ( 19029 PWs) bands (ev): -73.8636 -73.8636 -73.8631 -73.8631 -47.2371 -47.2371 -47.2369 -47.2369 -43.6434 -43.6434 -43.6427 -43.6427 -42.4471 -42.4471 -42.4469 -42.4469 -42.4359 -42.4359 -42.4345 -42.4345 -19.2888 -19.2888 -19.2857 -19.2857 -19.1159 -19.1159 -19.1106 -19.1106 -19.1047 -19.1047 -19.1035 -19.1035 -11.2507 -11.2507 -11.0379 -11.0379 -10.9663 -10.9663 -10.9345 -10.9345 -10.8180 -10.8180 -10.7991 -10.7991 -0.9044 -0.9044 -0.6124 -0.6124 -0.4689 -0.4689 -0.1733 -0.1733 -0.0725 -0.0725 0.0254 0.0254 0.2251 0.2251 0.4023 0.4023 0.5779 0.5779 0.7208 0.7208 0.7914 0.7914 0.8651 0.8651 1.0713 1.0713 1.1631 1.1631 1.3496 1.3496 1.4160 1.4160 1.4797 1.4797 1.5333 1.5333 4.3435 4.3435 4.3829 4.3829 4.4658 4.4658 4.5290 4.5290 4.5882 4.5882 4.6122 4.6122 5.2209 5.2209 5.2896 5.2896 5.3386 5.3386 5.4195 5.4195 9.1373 9.1373 9.4868 9.4868 10.0048 10.0048 10.0455 10.0455 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 0.9999 0.9999 0.9929 0.9929 0.6439 0.6439 0.2373 0.2373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0448-0.5641 ( 19040 PWs) bands (ev): -73.8643 -73.8643 -73.8629 -73.8629 -47.2371 -47.2371 -47.2369 -47.2369 -43.6432 -43.6432 -43.6429 -43.6429 -42.4471 -42.4471 -42.4469 -42.4469 -42.4354 -42.4354 -42.4349 -42.4349 -19.2879 -19.2879 -19.2867 -19.2867 -19.1146 -19.1146 -19.1121 -19.1121 -19.1048 -19.1048 -19.1031 -19.1031 -11.1977 -11.1977 -11.0977 -11.0977 -10.9484 -10.9484 -10.9140 -10.9140 -10.8430 -10.8430 -10.8090 -10.8090 -0.8252 -0.8252 -0.7185 -0.7185 -0.4667 -0.4667 -0.3067 -0.3067 -0.0355 -0.0355 0.0184 0.0184 0.2274 0.2274 0.4945 0.4945 0.5510 0.5510 0.6649 0.6649 0.8202 0.8202 0.9237 0.9237 1.1271 1.1271 1.2165 1.2165 1.2875 1.2875 1.3729 1.3729 1.5562 1.5562 1.5813 1.5813 4.3127 4.3127 4.3605 4.3605 4.4468 4.4468 4.5221 4.5221 4.5961 4.5961 4.6238 4.6238 5.2265 5.2265 5.2813 5.2813 5.3653 5.3653 5.4376 5.4376 9.1801 9.1801 9.2987 9.2987 9.6430 9.6430 10.0385 10.0385 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 0.9957 0.9957 0.5027 0.5027 0.1166 0.1166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2030-0.3963 ( 19050 PWs) bands (ev): -73.8641 -73.8641 -73.8635 -73.8635 -47.2371 -47.2371 -47.2369 -47.2369 -43.6433 -43.6433 -43.6428 -43.6428 -42.4471 -42.4471 -42.4469 -42.4469 -42.4357 -42.4357 -42.4346 -42.4346 -19.2885 -19.2885 -19.2860 -19.2860 -19.1154 -19.1154 -19.1113 -19.1113 -19.1042 -19.1042 -19.1037 -19.1037 -11.2584 -11.2584 -11.0297 -11.0297 -10.9334 -10.9334 -10.9291 -10.9291 -10.8619 -10.8619 -10.7943 -10.7943 -0.9437 -0.9437 -0.6992 -0.6992 -0.4081 -0.4081 -0.2279 -0.2279 -0.0752 -0.0752 0.0408 0.0408 0.3739 0.3739 0.4995 0.4995 0.5949 0.5949 0.6427 0.6427 0.7581 0.7581 0.8737 0.8737 1.0264 1.0264 1.1589 1.1589 1.2298 1.2298 1.4289 1.4289 1.5253 1.5253 1.6406 1.6406 4.3275 4.3275 4.3579 4.3579 4.4745 4.4745 4.5195 4.5195 4.5953 4.5953 4.6059 4.6059 5.2241 5.2241 5.3013 5.3013 5.3527 5.3527 5.4022 5.4022 9.0321 9.0321 9.4128 9.4128 10.0256 10.0256 10.0717 10.0717 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 0.9999 0.9999 0.9965 0.9965 0.5174 0.5174 0.3304 0.3304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2030-0.1294 ( 19047 PWs) bands (ev): -73.8641 -73.8641 -73.8637 -73.8637 -47.2372 -47.2372 -47.2368 -47.2368 -43.6436 -43.6436 -43.6425 -43.6425 -42.4472 -42.4472 -42.4468 -42.4468 -42.4362 -42.4362 -42.4342 -42.4342 -19.2896 -19.2896 -19.2848 -19.2848 -19.1170 -19.1170 -19.1088 -19.1088 -19.1046 -19.1046 -19.1042 -19.1042 -11.3425 -11.3425 -11.0098 -11.0098 -10.9302 -10.9302 -10.9132 -10.9132 -10.8109 -10.8109 -10.7884 -10.7884 -0.9788 -0.9788 -0.6490 -0.6490 -0.3787 -0.3787 -0.1850 -0.1850 -0.1503 -0.1503 0.0482 0.0482 0.2316 0.2316 0.3747 0.3747 0.4730 0.4730 0.7505 0.7505 0.7807 0.7807 0.9198 0.9198 1.0181 1.0181 1.2264 1.2264 1.3239 1.3239 1.4726 1.4726 1.5144 1.5144 1.5925 1.5925 4.3800 4.3800 4.4066 4.4066 4.4682 4.4682 4.5117 4.5117 4.5513 4.5513 4.5940 4.5940 5.2759 5.2759 5.2970 5.2970 5.3375 5.3375 5.4142 5.4142 8.5188 8.5188 9.5100 9.5100 9.8377 9.8377 10.3711 10.3716 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 0.9999 0.9999 0.9980 0.9980 0.9645 0.9645 0.5416 0.5416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2030 0.1375 ( 19000 PWs) bands (ev): -73.8633 -73.8633 -73.8622 -73.8622 -47.2373 -47.2373 -47.2367 -47.2367 -43.6437 -43.6437 -43.6424 -43.6424 -42.4472 -42.4472 -42.4467 -42.4467 -42.4364 -42.4364 -42.4339 -42.4339 -19.2900 -19.2900 -19.2843 -19.2843 -19.1176 -19.1176 -19.1071 -19.1071 -19.1049 -19.1049 -19.1048 -19.1048 -11.3607 -11.3607 -11.0579 -11.0579 -10.8973 -10.8973 -10.8955 -10.8955 -10.7898 -10.7898 -10.7891 -10.7891 -0.9939 -0.9939 -0.5092 -0.5092 -0.2526 -0.2526 -0.2247 -0.2247 -0.1069 -0.1069 -0.0297 -0.0297 0.0267 0.0267 0.4453 0.4453 0.4510 0.4510 0.6480 0.6480 0.8172 0.8172 0.8618 0.8618 0.8621 0.8621 1.1888 1.1888 1.4533 1.4533 1.4921 1.4921 1.5644 1.5644 1.6423 1.6423 4.4164 4.4164 4.4314 4.4314 4.4465 4.4465 4.5030 4.5030 4.5329 4.5329 4.5910 4.5910 5.2742 5.2742 5.2820 5.2820 5.4164 5.4164 5.4211 5.4211 8.4658 8.4658 9.1845 9.1845 9.6334 9.6334 10.9059 10.9059 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 0.9989 0.9989 0.9906 0.9906 0.5956 0.5956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2030-0.9300 ( 19017 PWs) bands (ev): -73.8640 -73.8640 -73.8622 -73.8622 -47.2372 -47.2372 -47.2368 -47.2368 -43.6435 -43.6435 -43.6425 -43.6425 -42.4471 -42.4471 -42.4468 -42.4468 -42.4362 -42.4362 -42.4341 -42.4341 -19.2896 -19.2896 -19.2849 -19.2849 -19.1170 -19.1170 -19.1088 -19.1088 -19.1046 -19.1046 -19.1042 -19.1042 -11.3066 -11.3066 -11.0509 -11.0509 -10.9440 -10.9440 -10.9079 -10.9079 -10.7978 -10.7978 -10.7919 -10.7919 -0.9815 -0.9815 -0.4869 -0.4869 -0.3213 -0.3213 -0.2281 -0.2281 -0.0949 -0.0949 0.0355 0.0355 0.2339 0.2339 0.2831 0.2831 0.4305 0.4305 0.6979 0.6979 0.8135 0.8135 0.8844 0.8844 1.0182 1.0182 1.2290 1.2290 1.3284 1.3284 1.4319 1.4319 1.4843 1.4843 1.5501 1.5501 4.3793 4.3793 4.4217 4.4217 4.4650 4.4650 4.5155 4.5155 4.5612 4.5612 4.5974 4.5974 5.2721 5.2721 5.3033 5.3033 5.3250 5.3250 5.4055 5.4055 9.0452 9.0452 9.2678 9.2678 9.6982 9.6982 10.4374 10.4374 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 0.9999 0.9999 0.9974 0.9974 0.9297 0.9297 0.4802 0.4802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2030-0.6632 ( 19065 PWs) bands (ev): -73.8647 -73.8647 -73.8637 -73.8637 -47.2371 -47.2371 -47.2369 -47.2369 -43.6433 -43.6433 -43.6428 -43.6428 -42.4471 -42.4471 -42.4469 -42.4469 -42.4357 -42.4357 -42.4346 -42.4346 -19.2885 -19.2885 -19.2860 -19.2860 -19.1154 -19.1154 -19.1113 -19.1113 -19.1042 -19.1042 -19.1037 -19.1037 -11.2216 -11.2216 -11.0593 -11.0593 -10.9683 -10.9683 -10.9284 -10.9284 -10.8351 -10.8351 -10.7965 -10.7965 -0.9439 -0.9439 -0.5938 -0.5938 -0.3433 -0.3433 -0.3060 -0.3060 -0.0181 -0.0181 0.0605 0.0605 0.2001 0.2001 0.4907 0.4907 0.5446 0.5446 0.7002 0.7002 0.8079 0.8079 0.8889 0.8889 1.0607 1.0607 1.1258 1.1258 1.2093 1.2093 1.4046 1.4046 1.4836 1.4836 1.6172 1.6172 4.3301 4.3301 4.3623 4.3623 4.4651 4.4651 4.5315 4.5315 4.5971 4.5971 4.6063 4.6063 5.2089 5.2089 5.3031 5.3031 5.3393 5.3393 5.3999 5.3999 9.2811 9.2811 9.5419 9.5419 9.9755 9.9755 10.0423 10.0423 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 0.9999 0.9999 0.9915 0.9915 0.4841 0.4841 0.3240 0.3240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7882 0.0000 ( 19036 PWs) bands (ev): -73.8635 -73.8635 -73.8634 -73.8634 -47.2371 -47.2371 -47.2369 -47.2369 -43.6432 -43.6432 -43.6429 -43.6429 -42.4470 -42.4470 -42.4470 -42.4470 -42.4354 -42.4354 -42.4349 -42.4349 -19.2879 -19.2879 -19.2867 -19.2867 -19.1146 -19.1146 -19.1121 -19.1121 -19.1048 -19.1048 -19.1031 -19.1031 -11.1851 -11.1851 -11.0966 -11.0966 -10.9586 -10.9586 -10.9061 -10.9061 -10.8656 -10.8656 -10.7991 -10.7991 -0.8349 -0.8349 -0.6890 -0.6890 -0.4429 -0.4429 -0.2254 -0.2254 -0.1151 -0.1151 0.0051 0.0051 0.3476 0.3476 0.3819 0.3819 0.5485 0.5485 0.6499 0.6499 0.8380 0.8380 0.9259 0.9259 1.1033 1.1033 1.1660 1.1660 1.3104 1.3104 1.4075 1.4075 1.4956 1.4956 1.5884 1.5884 4.3253 4.3253 4.3590 4.3590 4.4493 4.4493 4.5137 4.5137 4.5970 4.5970 4.6235 4.6235 5.2007 5.2007 5.3210 5.3210 5.3450 5.3450 5.4327 5.4327 9.2134 9.2134 9.5691 9.5691 9.6365 9.6365 9.9283 9.9283 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 0.9977 0.9977 0.4860 0.4860 0.1192 0.1192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7882 0.2669 ( 19029 PWs) bands (ev): -73.8636 -73.8636 -73.8631 -73.8631 -47.2371 -47.2371 -47.2369 -47.2369 -43.6434 -43.6434 -43.6427 -43.6427 -42.4471 -42.4471 -42.4469 -42.4469 -42.4359 -42.4359 -42.4345 -42.4345 -19.2888 -19.2888 -19.2857 -19.2857 -19.1159 -19.1159 -19.1106 -19.1106 -19.1047 -19.1047 -19.1035 -19.1035 -11.2502 -11.2502 -11.0400 -11.0400 -10.9690 -10.9690 -10.9278 -10.9278 -10.8244 -10.8244 -10.7950 -10.7950 -0.9303 -0.9303 -0.6037 -0.6037 -0.3748 -0.3748 -0.2792 -0.2792 -0.0484 -0.0484 0.0595 0.0595 0.1885 0.1885 0.4325 0.4325 0.5307 0.5307 0.6577 0.6577 0.8809 0.8809 0.9103 0.9103 1.0325 1.0325 1.1950 1.1950 1.3474 1.3474 1.3915 1.3915 1.4738 1.4738 1.5234 1.5234 4.3535 4.3535 4.3783 4.3783 4.4682 4.4682 4.5145 4.5145 4.5848 4.5848 4.6088 4.6088 5.2526 5.2526 5.2811 5.2811 5.3502 5.3502 5.4024 5.4024 9.2487 9.2487 9.3485 9.3485 9.8885 9.8885 10.1363 10.1363 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 0.9999 0.9999 0.9976 0.9976 0.6987 0.6987 0.2853 0.2853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7882 0.5337 ( 19017 PWs) bands (ev): -73.8640 -73.8640 -73.8622 -73.8622 -47.2372 -47.2372 -47.2368 -47.2368 -43.6435 -43.6435 -43.6425 -43.6425 -42.4471 -42.4471 -42.4468 -42.4468 -42.4362 -42.4362 -42.4341 -42.4341 -19.2896 -19.2896 -19.2849 -19.2849 -19.1170 -19.1170 -19.1088 -19.1088 -19.1046 -19.1046 -19.1042 -19.1042 -11.3066 -11.3066 -11.0509 -11.0509 -10.9440 -10.9440 -10.9079 -10.9079 -10.7978 -10.7978 -10.7919 -10.7919 -0.9815 -0.9815 -0.4869 -0.4869 -0.3213 -0.3213 -0.2281 -0.2281 -0.0949 -0.0949 0.0355 0.0355 0.2339 0.2339 0.2831 0.2831 0.4305 0.4305 0.6979 0.6979 0.8135 0.8135 0.8844 0.8844 1.0182 1.0182 1.2290 1.2290 1.3284 1.3284 1.4319 1.4319 1.4843 1.4843 1.5502 1.5502 4.3793 4.3793 4.4217 4.4217 4.4650 4.4650 4.5155 4.5155 4.5612 4.5612 4.5974 4.5974 5.2721 5.2721 5.3033 5.3033 5.3250 5.3250 5.4055 5.4055 9.0452 9.0452 9.2678 9.2678 9.6982 9.6982 10.4373 10.4373 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 0.9999 0.9999 0.9974 0.9974 0.9296 0.9296 0.4802 0.4802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7882-0.5337 ( 19017 PWs) bands (ev): -73.8640 -73.8640 -73.8622 -73.8622 -47.2372 -47.2372 -47.2368 -47.2368 -43.6435 -43.6435 -43.6425 -43.6425 -42.4471 -42.4471 -42.4468 -42.4468 -42.4362 -42.4362 -42.4341 -42.4341 -19.2896 -19.2896 -19.2849 -19.2849 -19.1170 -19.1170 -19.1088 -19.1088 -19.1046 -19.1046 -19.1042 -19.1042 -11.3066 -11.3066 -11.0509 -11.0509 -10.9440 -10.9440 -10.9079 -10.9079 -10.7978 -10.7978 -10.7919 -10.7919 -0.9815 -0.9815 -0.4869 -0.4869 -0.3213 -0.3213 -0.2281 -0.2281 -0.0950 -0.0950 0.0355 0.0355 0.2339 0.2339 0.2831 0.2831 0.4305 0.4305 0.6979 0.6979 0.8135 0.8135 0.8844 0.8844 1.0182 1.0182 1.2290 1.2290 1.3284 1.3284 1.4319 1.4319 1.4843 1.4843 1.5502 1.5502 4.3793 4.3793 4.4217 4.4217 4.4650 4.4650 4.5155 4.5155 4.5612 4.5612 4.5974 4.5974 5.2721 5.2721 5.3033 5.3033 5.3250 5.3250 5.4055 5.4055 9.0452 9.0452 9.2678 9.2678 9.6982 9.6982 10.4373 10.4373 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 0.9999 0.9999 0.9974 0.9974 0.9296 0.9296 0.4802 0.4802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7882-0.2669 ( 19029 PWs) bands (ev): -73.8636 -73.8636 -73.8631 -73.8631 -47.2371 -47.2371 -47.2369 -47.2369 -43.6434 -43.6434 -43.6427 -43.6427 -42.4471 -42.4471 -42.4469 -42.4469 -42.4358 -42.4358 -42.4345 -42.4345 -19.2888 -19.2888 -19.2857 -19.2857 -19.1159 -19.1159 -19.1106 -19.1106 -19.1047 -19.1047 -19.1035 -19.1035 -11.2507 -11.2507 -11.0379 -11.0379 -10.9663 -10.9663 -10.9345 -10.9345 -10.8180 -10.8180 -10.7991 -10.7991 -0.9044 -0.9044 -0.6124 -0.6124 -0.4689 -0.4689 -0.1733 -0.1733 -0.0725 -0.0725 0.0254 0.0254 0.2251 0.2251 0.4023 0.4023 0.5779 0.5779 0.7207 0.7207 0.7914 0.7914 0.8651 0.8651 1.0713 1.0713 1.1631 1.1631 1.3496 1.3496 1.4160 1.4160 1.4797 1.4797 1.5333 1.5333 4.3435 4.3435 4.3829 4.3829 4.4658 4.4658 4.5290 4.5290 4.5882 4.5882 4.6122 4.6122 5.2209 5.2209 5.2896 5.2896 5.3386 5.3386 5.4195 5.4195 9.1373 9.1373 9.4868 9.4868 10.0048 10.0048 10.0455 10.0455 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 0.9999 0.9999 0.9929 0.9929 0.6438 0.6438 0.2372 0.2372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5404-0.0991 ( 19049 PWs) bands (ev): -73.8645 -73.8645 -73.8631 -73.8631 -47.2371 -47.2371 -47.2369 -47.2369 -43.6432 -43.6432 -43.6429 -43.6429 -42.4471 -42.4471 -42.4469 -42.4469 -42.4354 -42.4354 -42.4349 -42.4349 -19.2879 -19.2879 -19.2867 -19.2867 -19.1146 -19.1146 -19.1121 -19.1121 -19.1048 -19.1048 -19.1031 -19.1031 -11.2069 -11.2069 -11.1191 -11.1191 -10.9354 -10.9354 -10.8756 -10.8756 -10.8527 -10.8527 -10.8175 -10.8175 -0.8723 -0.8723 -0.7275 -0.7275 -0.5154 -0.5154 -0.2509 -0.2509 -0.1072 -0.1072 0.0898 0.0898 0.2683 0.2683 0.3806 0.3806 0.5418 0.5418 0.6434 0.6434 0.8692 0.8692 0.9917 0.9917 1.1379 1.1379 1.2091 1.2091 1.3066 1.3066 1.4061 1.4061 1.5555 1.5555 1.6094 1.6094 4.3142 4.3142 4.3423 4.3423 4.4475 4.4475 4.5171 4.5171 4.5968 4.5968 4.6294 4.6294 5.2190 5.2190 5.3154 5.3154 5.3627 5.3627 5.4324 5.4324 9.1411 9.1411 9.2432 9.2432 9.5174 9.5174 9.7892 9.7892 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 0.9970 0.9970 0.4908 0.4908 0.0804 0.0804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5404 0.1678 ( 19040 PWs) bands (ev): -73.8643 -73.8643 -73.8629 -73.8629 -47.2371 -47.2371 -47.2369 -47.2369 -43.6432 -43.6432 -43.6429 -43.6429 -42.4471 -42.4471 -42.4469 -42.4469 -42.4354 -42.4354 -42.4349 -42.4349 -19.2879 -19.2879 -19.2867 -19.2867 -19.1147 -19.1147 -19.1121 -19.1121 -19.1048 -19.1048 -19.1031 -19.1031 -11.1966 -11.1966 -11.0999 -11.0999 -10.9470 -10.9470 -10.9140 -10.9140 -10.8433 -10.8433 -10.8089 -10.8089 -0.8848 -0.8848 -0.6545 -0.6545 -0.4386 -0.4386 -0.2950 -0.2950 -0.1117 -0.1117 0.0365 0.0365 0.2891 0.2891 0.3943 0.3943 0.5533 0.5533 0.6635 0.6635 0.8755 0.8755 1.0102 1.0102 1.0801 1.0801 1.1605 1.1605 1.3160 1.3160 1.3773 1.3773 1.5239 1.5239 1.5906 1.5906 4.3338 4.3338 4.3442 4.3442 4.4525 4.4525 4.5074 4.5074 4.5967 4.5967 4.6244 4.6244 5.2449 5.2449 5.2646 5.2646 5.3799 5.3799 5.4280 5.4280 9.1481 9.1481 9.3678 9.3678 9.7135 9.7135 9.8915 9.8915 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 0.9985 0.9985 0.4924 0.4924 0.1125 0.1125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5404 0.4347 ( 19065 PWs) bands (ev): -73.8647 -73.8647 -73.8637 -73.8637 -47.2371 -47.2371 -47.2369 -47.2369 -43.6433 -43.6433 -43.6428 -43.6428 -42.4471 -42.4471 -42.4469 -42.4469 -42.4357 -42.4357 -42.4346 -42.4346 -19.2885 -19.2885 -19.2860 -19.2860 -19.1154 -19.1154 -19.1113 -19.1113 -19.1042 -19.1042 -19.1037 -19.1037 -11.2215 -11.2215 -11.0593 -11.0593 -10.9683 -10.9683 -10.9284 -10.9284 -10.8351 -10.8351 -10.7965 -10.7965 -0.9439 -0.9439 -0.5938 -0.5938 -0.3433 -0.3433 -0.3060 -0.3060 -0.0181 -0.0181 0.0605 0.0605 0.2001 0.2001 0.4908 0.4908 0.5446 0.5446 0.7003 0.7003 0.8079 0.8079 0.8889 0.8889 1.0607 1.0607 1.1258 1.1258 1.2093 1.2093 1.4046 1.4046 1.4836 1.4836 1.6172 1.6172 4.3301 4.3301 4.3623 4.3623 4.4651 4.4651 4.5315 4.5315 4.5971 4.5971 4.6063 4.6063 5.2088 5.2088 5.3031 5.3031 5.3393 5.3393 5.3999 5.3999 9.2811 9.2811 9.5419 9.5419 9.9755 9.9755 10.0423 10.0423 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 0.9999 0.9999 0.9915 0.9915 0.4841 0.4841 0.3241 0.3241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5404-0.6328 ( 19029 PWs) bands (ev): -73.8636 -73.8636 -73.8631 -73.8631 -47.2371 -47.2371 -47.2369 -47.2369 -43.6434 -43.6434 -43.6427 -43.6427 -42.4471 -42.4471 -42.4469 -42.4469 -42.4359 -42.4359 -42.4345 -42.4345 -19.2888 -19.2888 -19.2857 -19.2857 -19.1159 -19.1159 -19.1106 -19.1106 -19.1047 -19.1047 -19.1035 -19.1035 -11.2502 -11.2502 -11.0400 -11.0400 -10.9690 -10.9690 -10.9278 -10.9278 -10.8244 -10.8244 -10.7950 -10.7950 -0.9303 -0.9303 -0.6037 -0.6037 -0.3748 -0.3748 -0.2792 -0.2792 -0.0484 -0.0484 0.0595 0.0595 0.1885 0.1885 0.4325 0.4325 0.5307 0.5307 0.6577 0.6577 0.8808 0.8808 0.9103 0.9103 1.0325 1.0325 1.1951 1.1951 1.3474 1.3474 1.3915 1.3915 1.4738 1.4738 1.5234 1.5234 4.3535 4.3535 4.3783 4.3783 4.4682 4.4682 4.5145 4.5145 4.5848 4.5848 4.6088 4.6088 5.2526 5.2526 5.2811 5.2811 5.3502 5.3502 5.4024 5.4024 9.2487 9.2487 9.3485 9.3485 9.8885 9.8885 10.1363 10.1364 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 0.9999 0.9999 0.9976 0.9976 0.6987 0.6987 0.2853 0.2853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5404-0.3659 ( 19040 PWs) bands (ev): -73.8641 -73.8641 -73.8631 -73.8631 -47.2371 -47.2371 -47.2369 -47.2369 -43.6433 -43.6433 -43.6428 -43.6428 -42.4471 -42.4471 -42.4469 -42.4469 -42.4357 -42.4357 -42.4346 -42.4346 -19.2885 -19.2885 -19.2860 -19.2860 -19.1154 -19.1154 -19.1113 -19.1113 -19.1042 -19.1042 -19.1037 -19.1037 -11.2410 -11.2410 -11.0891 -11.0891 -10.9317 -10.9317 -10.9118 -10.9118 -10.8198 -10.8198 -10.8117 -10.8117 -0.9687 -0.9687 -0.6488 -0.6488 -0.4742 -0.4742 -0.1995 -0.1995 -0.0899 -0.0899 0.0832 0.0832 0.2450 0.2450 0.4506 0.4506 0.5129 0.5129 0.7115 0.7115 0.7763 0.7763 0.9582 0.9582 1.1007 1.1007 1.2092 1.2092 1.2541 1.2541 1.4031 1.4031 1.5105 1.5105 1.6323 1.6323 4.3226 4.3226 4.3576 4.3576 4.4572 4.4572 4.5402 4.5402 4.5946 4.5946 4.6160 4.6160 5.2482 5.2482 5.2977 5.2977 5.3621 5.3621 5.3852 5.3852 9.1591 9.1591 9.2001 9.2001 9.8729 9.8729 10.0163 10.0163 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 0.9840 0.9840 0.5314 0.5314 0.1898 0.1898 0.0000 0.0000 0.0000 0.0000 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 4.5963 ev ! total energy = -812.54780658 Ry Harris-Foulkes estimate = -812.54780659 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -553.41044513 Ry hartree contribution = 301.55904710 Ry xc contribution = -139.93221957 Ry ewald contribution = -420.76200925 Ry smearing contrib. (-TS) = -0.00217975 Ry convergence has been achieved in 14 iterations Writing output data file NaMnCl3.save init_run : 15.92s CPU 16.22s WALL ( 1 calls) electrons : 686.24s CPU 692.28s WALL ( 1 calls) Called by init_run: wfcinit : 14.74s CPU 14.97s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 581.26s CPU 586.31s WALL ( 15 calls) sum_band : 103.08s CPU 104.00s WALL ( 15 calls) v_of_rho : 0.13s CPU 0.16s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.12s CPU 0.15s WALL ( 15 calls) newd : 1.60s CPU 1.61s WALL ( 15 calls) mix_rho : 0.14s CPU 0.13s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.43s CPU 1.40s WALL ( 1953 calls) cegterg : 559.83s CPU 564.18s WALL ( 945 calls) Called by sum_band: sum_band:bec : 7.04s CPU 7.07s WALL ( 945 calls) addusdens : 0.62s CPU 0.65s WALL ( 15 calls) Called by *egterg: h_psi : 439.74s CPU 444.24s WALL ( 3431 calls) s_psi : 17.61s CPU 17.54s WALL ( 3431 calls) g_psi : 0.55s CPU 0.46s WALL ( 2423 calls) cdiaghg : 68.11s CPU 68.17s WALL ( 3305 calls) cegterg:over : 16.38s CPU 16.39s WALL ( 2423 calls) cegterg:upda : 11.36s CPU 11.53s WALL ( 2423 calls) cegterg:last : 5.81s CPU 5.76s WALL ( 945 calls) cdiaghg:chol : 3.01s CPU 2.93s WALL ( 3305 calls) cdiaghg:inve : 1.89s CPU 1.96s WALL ( 3305 calls) cdiaghg:para : 4.45s CPU 4.44s WALL ( 6610 calls) Called by h_psi: h_psi:vloc : 395.98s CPU 400.33s WALL ( 3431 calls) h_psi:vnl : 42.73s CPU 42.97s WALL ( 3431 calls) add_vuspsi : 21.60s CPU 21.93s WALL ( 3431 calls) General routines calbec : 29.82s CPU 29.76s WALL ( 4376 calls) fft : 0.44s CPU 0.39s WALL ( 459 calls) ffts : 0.08s CPU 0.10s WALL ( 120 calls) fftw : 458.20s CPU 462.91s WALL ( 1160016 calls) interpolate : 0.21s CPU 0.21s WALL ( 120 calls) Parallel routines fft_scatter : 220.68s CPU 223.54s WALL ( 1160595 calls) PWSCF : 12m 7.16s CPU 12m22.54s WALL This run was terminated on: 7:25:59 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=