Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:38: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 70 19 2623 2623 381 Max 71 71 20 2625 2625 385 Sum 2529 2529 691 94451 94451 13785 bravais-lattice index = 14 lattice parameter (alat) = 9.9850 a.u. unit-cell volume = 977.9158 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 9.984965 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.104449 celldm(5)= -0.104449 celldm(6)= -0.104449 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.104449 0.994530 0.000000 ) a(3) = ( -0.104449 -0.115993 0.987743 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.105024 0.118079 ) b(2) = ( 0.000000 1.005500 0.118079 ) b(3) = ( 0.000000 0.000000 1.012409 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Re 15.00 186.20700 Re( 1.00) Cs 9.00 132.90550 Cs( 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 0.2024819), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4049637), wk = 0.0160000 k( 4) = ( 0.0000000 0.2011000 0.0236157), wk = 0.0160000 k( 5) = ( 0.0000000 0.2011000 0.2260976), wk = 0.0160000 k( 6) = ( 0.0000000 0.2011000 0.4285795), wk = 0.0160000 k( 7) = ( 0.0000000 0.2011000 -0.3813480), wk = 0.0160000 k( 8) = ( 0.0000000 0.2011000 -0.1788661), wk = 0.0160000 k( 9) = ( 0.0000000 0.4021999 0.0472315), wk = 0.0160000 k( 10) = ( 0.0000000 0.4021999 0.2497133), wk = 0.0160000 k( 11) = ( 0.0000000 0.4021999 0.4521952), wk = 0.0160000 k( 12) = ( 0.0000000 0.4021999 -0.3577322), wk = 0.0160000 k( 13) = ( 0.0000000 0.4021999 -0.1552504), wk = 0.0160000 k( 14) = ( 0.2000000 0.0210048 0.0236157), wk = 0.0160000 k( 15) = ( 0.2000000 0.0210048 0.2260976), wk = 0.0160000 k( 16) = ( 0.2000000 0.0210048 0.4285795), wk = 0.0160000 k( 17) = ( 0.2000000 0.0210048 -0.3813480), wk = 0.0160000 k( 18) = ( 0.2000000 0.0210048 -0.1788661), wk = 0.0160000 k( 19) = ( 0.2000000 0.2221047 0.0472315), wk = 0.0160000 k( 20) = ( 0.2000000 0.2221047 0.2497133), wk = 0.0160000 k( 21) = ( 0.2000000 0.2221047 0.4521952), wk = 0.0160000 k( 22) = ( 0.2000000 0.2221047 -0.3577322), wk = 0.0160000 k( 23) = ( 0.2000000 0.2221047 -0.1552504), wk = 0.0160000 k( 24) = ( 0.2000000 0.4232047 0.0708472), wk = 0.0160000 k( 25) = ( 0.2000000 0.4232047 0.2733291), wk = 0.0160000 k( 26) = ( 0.2000000 0.4232047 0.4758109), wk = 0.0160000 k( 27) = ( 0.2000000 0.4232047 -0.3341165), wk = 0.0160000 k( 28) = ( 0.2000000 0.4232047 -0.1316346), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3811952 -0.0236157), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3811952 0.1788661), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3811952 0.3813480), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3811952 -0.4285795), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3811952 -0.2260976), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1800952 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1800952 0.2024819), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1800952 0.4049637), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1800952 -0.4049637), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1800952 -0.2024819), wk = 0.0160000 k( 39) = ( 0.4000000 0.0420095 0.0472315), wk = 0.0160000 k( 40) = ( 0.4000000 0.0420095 0.2497133), wk = 0.0160000 k( 41) = ( 0.4000000 0.0420095 0.4521952), wk = 0.0160000 k( 42) = ( 0.4000000 0.0420095 -0.3577322), wk = 0.0160000 k( 43) = ( 0.4000000 0.0420095 -0.1552504), wk = 0.0160000 k( 44) = ( 0.4000000 0.2431095 0.0708472), wk = 0.0160000 k( 45) = ( 0.4000000 0.2431095 0.2733291), wk = 0.0160000 k( 46) = ( 0.4000000 0.2431095 0.4758109), wk = 0.0160000 k( 47) = ( 0.4000000 0.2431095 -0.3341165), wk = 0.0160000 k( 48) = ( 0.4000000 0.2431095 -0.1316346), wk = 0.0160000 k( 49) = ( 0.4000000 0.4442095 0.0944630), wk = 0.0160000 k( 50) = ( 0.4000000 0.4442095 0.2969448), wk = 0.0160000 k( 51) = ( 0.4000000 0.4442095 0.4994267), wk = 0.0160000 k( 52) = ( 0.4000000 0.4442095 -0.3105008), wk = 0.0160000 k( 53) = ( 0.4000000 0.4442095 -0.1080189), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3601904 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3601904 0.2024819), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3601904 0.4049637), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3601904 -0.4049637), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3601904 -0.2024819), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1590905 0.0236157), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1590905 0.2260976), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1590905 0.4285795), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1590905 -0.3813480), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1590905 -0.1788661), 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: 94451 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 664, 80) NL pseudopotentials 0.91 Mb ( 332, 180) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2624) G-vector shells 0.02 Mb ( 2032) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.24 Mb ( 664, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.44 Mb ( 180, 2, 80) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 65.96150, renormalised to 66.00000 Starting wfc are 78 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 7.7 secs per-process dynamical memory: 121.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 28.5 secs total energy = -509.80779931 Ry Harris-Foulkes estimate = -510.96944153 Ry estimated scf accuracy < 1.45753385 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 2.4 total cpu time spent up to now is 50.8 secs total energy = -509.54064069 Ry Harris-Foulkes estimate = -511.55852359 Ry estimated scf accuracy < 5.18796865 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 2.0 total cpu time spent up to now is 71.0 secs total energy = -510.58298713 Ry Harris-Foulkes estimate = -510.61698477 Ry estimated scf accuracy < 0.10103449 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 3.4 total cpu time spent up to now is 89.3 secs total energy = -510.58732841 Ry Harris-Foulkes estimate = -510.59552886 Ry estimated scf accuracy < 0.03161165 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-05, avg # of iterations = 2.7 total cpu time spent up to now is 106.3 secs total energy = -510.58941409 Ry Harris-Foulkes estimate = -510.59346053 Ry estimated scf accuracy < 0.01691404 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-05, avg # of iterations = 3.3 total cpu time spent up to now is 124.2 secs total energy = -510.59132809 Ry Harris-Foulkes estimate = -510.59142169 Ry estimated scf accuracy < 0.00033936 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-07, avg # of iterations = 5.0 total cpu time spent up to now is 146.7 secs total energy = -510.59138200 Ry Harris-Foulkes estimate = -510.59139554 Ry estimated scf accuracy < 0.00006536 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-08, avg # of iterations = 1.7 total cpu time spent up to now is 162.8 secs total energy = -510.59138684 Ry Harris-Foulkes estimate = -510.59139240 Ry estimated scf accuracy < 0.00002024 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 179.3 secs total energy = -510.59139005 Ry Harris-Foulkes estimate = -510.59139054 Ry estimated scf accuracy < 0.00000133 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 201.7 secs total energy = -510.59139042 Ry Harris-Foulkes estimate = -510.59139056 Ry estimated scf accuracy < 0.00000062 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 218.1 secs total energy = -510.59139049 Ry Harris-Foulkes estimate = -510.59139050 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-11, avg # of iterations = 2.1 total cpu time spent up to now is 235.5 secs total energy = -510.59139049 Ry Harris-Foulkes estimate = -510.59139050 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-11, avg # of iterations = 1.1 total cpu time spent up to now is 251.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11787 PWs) bands (ev): -77.2173 -77.2173 -47.1873 -47.1873 -36.4189 -36.4189 -36.3783 -36.3783 -19.9323 -19.9323 -19.5845 -19.5845 -19.5841 -19.5841 -19.1660 -19.1660 -18.8619 -18.8619 -18.8561 -18.8561 -14.3802 -14.3802 -3.2695 -3.2695 -3.2191 -3.2191 -3.2004 -3.2004 -2.6944 -2.6944 -2.4839 -2.4839 -2.4527 -2.4527 -2.2677 -2.2677 -2.0582 -2.0582 -2.0015 -2.0015 -1.1414 -1.1414 -0.8112 -0.8112 -0.6853 -0.6853 -0.1441 -0.1441 -0.0826 -0.0826 0.0131 0.0131 0.0162 0.0162 0.1801 0.1801 0.2720 0.2720 0.2810 0.2810 0.3029 0.3029 0.5408 0.5408 5.2381 5.2381 5.3231 5.3231 5.8613 5.8613 8.9293 8.9293 9.8367 9.8367 9.8754 9.8754 11.5427 11.5427 11.5536 11.5537 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 0.9845 0.9845 0.1092 0.1092 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 0.2025 ( 11803 PWs) bands (ev): -77.2173 -77.2173 -47.1874 -47.1874 -36.4189 -36.4189 -36.3783 -36.3783 -19.9171 -19.9171 -19.5890 -19.5890 -19.5823 -19.5823 -19.1709 -19.1709 -18.8716 -18.8716 -18.8554 -18.8554 -14.3800 -14.3800 -3.4555 -3.4555 -3.2299 -3.2299 -3.1113 -3.1113 -2.7368 -2.7368 -2.5438 -2.5438 -2.3952 -2.3952 -2.2888 -2.2888 -1.8195 -1.8195 -1.7457 -1.7457 -1.1707 -1.1707 -0.8423 -0.8423 -0.7244 -0.7244 -0.1900 -0.1900 -0.1217 -0.1217 -0.1064 -0.1064 -0.0453 -0.0453 0.0702 0.0702 0.1523 0.1523 0.3503 0.3503 0.4058 0.4058 0.5484 0.5484 5.2580 5.2580 5.3275 5.3275 5.8706 5.8706 9.3213 9.3213 9.9620 9.9620 10.0028 10.0028 11.4422 11.4422 11.5318 11.5318 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 0.9365 0.9365 0.0817 0.0817 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 0.4050 ( 11807 PWs) bands (ev): -77.2173 -77.2173 -47.1874 -47.1874 -36.4190 -36.4190 -36.3783 -36.3783 -19.8920 -19.8920 -19.5958 -19.5958 -19.5781 -19.5781 -19.1822 -19.1822 -18.8913 -18.8913 -18.8495 -18.8495 -14.3796 -14.3796 -3.6011 -3.6011 -3.3039 -3.3039 -3.0774 -3.0774 -2.8259 -2.8259 -2.5592 -2.5592 -2.2204 -2.2204 -2.1709 -2.1709 -1.4995 -1.4995 -1.3867 -1.3867 -1.2431 -1.2431 -0.9421 -0.9421 -0.8184 -0.8184 -0.4328 -0.4328 -0.3139 -0.3139 -0.1946 -0.1946 -0.0906 -0.0906 -0.0156 -0.0156 0.1152 0.1152 0.4146 0.4146 0.4771 0.4771 0.5448 0.5448 5.2824 5.2824 5.3388 5.3388 5.8851 5.8851 10.1103 10.1103 10.2787 10.2787 10.3391 10.3391 11.1642 11.1642 11.3815 11.3815 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 0.7102 0.7102 0.0373 0.0373 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 0.2011 0.0236 ( 11803 PWs) bands (ev): -77.2173 -77.2173 -47.1874 -47.1874 -36.4189 -36.4189 -36.3783 -36.3783 -19.9171 -19.9171 -19.5890 -19.5890 -19.5823 -19.5823 -19.1709 -19.1709 -18.8716 -18.8716 -18.8554 -18.8554 -14.3800 -14.3800 -3.4555 -3.4555 -3.2299 -3.2299 -3.1113 -3.1113 -2.7368 -2.7368 -2.5438 -2.5438 -2.3952 -2.3952 -2.2888 -2.2888 -1.8195 -1.8195 -1.7457 -1.7457 -1.1707 -1.1707 -0.8423 -0.8423 -0.7244 -0.7244 -0.1900 -0.1900 -0.1217 -0.1217 -0.1064 -0.1064 -0.0453 -0.0453 0.0702 0.0702 0.1523 0.1523 0.3503 0.3503 0.4058 0.4058 0.5484 0.5484 5.2580 5.2580 5.3275 5.3275 5.8706 5.8706 9.3213 9.3213 9.9620 9.9620 10.0028 10.0028 11.4423 11.4423 11.5318 11.5318 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 0.9365 0.9365 0.0817 0.0817 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 0.2011 0.2261 ( 11814 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3783 -36.3783 -19.9016 -19.9016 -19.5897 -19.5897 -19.5834 -19.5834 -19.1759 -19.1759 -18.8774 -18.8774 -18.8598 -18.8598 -14.3807 -14.3807 -3.4550 -3.4550 -3.2013 -3.2013 -3.1399 -3.1399 -2.7502 -2.7502 -2.5734 -2.5734 -2.4346 -2.4346 -2.2572 -2.2572 -1.8064 -1.8064 -1.5057 -1.5057 -1.1828 -1.1828 -0.8643 -0.8643 -0.7158 -0.7158 -0.2891 -0.2891 -0.2025 -0.2025 -0.1354 -0.1354 -0.0816 -0.0816 0.0305 0.0305 0.1088 0.1088 0.3952 0.3952 0.4487 0.4487 0.5406 0.5406 5.2775 5.2775 5.3267 5.3267 5.8769 5.8769 9.7086 9.7086 9.9900 9.9900 10.2730 10.2730 11.3102 11.3102 11.4569 11.4569 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 0.7777 0.7777 0.0864 0.0864 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 0.2011 0.4286 ( 11827 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8781 -19.8781 -19.5985 -19.5985 -19.5802 -19.5802 -19.1844 -19.1844 -18.8932 -18.8932 -18.8545 -18.8545 -14.3820 -14.3820 -3.5320 -3.5320 -3.2496 -3.2496 -3.1036 -3.1036 -2.7837 -2.7837 -2.5886 -2.5886 -2.2796 -2.2796 -2.1761 -2.1761 -1.7428 -1.7428 -1.5484 -1.5484 -1.1747 -1.1747 -0.8450 -0.8450 -0.7015 -0.7015 -0.3457 -0.3457 -0.2806 -0.2806 -0.1752 -0.1752 -0.0658 -0.0658 -0.0349 -0.0349 0.0625 0.0625 0.4100 0.4100 0.4863 0.4863 0.5352 0.5352 5.2800 5.2800 5.3263 5.3263 5.8771 5.8771 10.0726 10.0726 10.1029 10.1029 10.8309 10.8309 11.2042 11.2042 11.3286 11.3286 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 0.7443 0.7443 0.0885 0.0885 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 0.2011-0.3813 ( 11821 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8796 -19.8796 -19.6002 -19.6002 -19.5809 -19.5809 -19.1828 -19.1828 -18.8915 -18.8915 -18.8530 -18.8530 -14.3821 -14.3821 -3.5658 -3.5658 -3.3010 -3.3010 -3.0641 -3.0641 -2.7518 -2.7518 -2.4991 -2.4991 -2.3267 -2.3267 -2.2082 -2.2082 -1.8082 -1.8082 -1.5365 -1.5365 -1.1841 -1.1841 -0.8304 -0.8304 -0.7106 -0.7106 -0.3230 -0.3230 -0.2132 -0.2132 -0.1903 -0.1903 -0.0719 -0.0719 -0.0236 -0.0236 0.0971 0.0971 0.3984 0.3984 0.4818 0.4818 0.5264 0.5264 5.2697 5.2697 5.3212 5.3212 5.8709 5.8709 9.8799 9.8799 10.1251 10.1251 10.5680 10.5680 11.3584 11.3584 11.4969 11.4969 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 0.8616 0.8616 0.1242 0.1242 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 0.2011-0.1789 ( 11793 PWs) bands (ev): -77.2173 -77.2173 -47.1874 -47.1874 -36.4189 -36.4189 -36.3783 -36.3783 -19.9039 -19.9039 -19.5933 -19.5933 -19.5839 -19.5839 -19.1733 -19.1733 -18.8740 -18.8740 -18.8580 -18.8580 -14.3808 -14.3808 -3.5293 -3.5293 -3.2734 -3.2734 -3.0630 -3.0630 -2.7123 -2.7123 -2.4846 -2.4846 -2.3931 -2.3931 -2.3068 -2.3068 -1.9196 -1.9196 -1.5443 -1.5443 -1.2072 -1.2072 -0.8418 -0.8418 -0.7191 -0.7191 -0.2091 -0.2091 -0.1237 -0.1237 -0.1080 -0.1080 -0.0627 -0.0627 0.0070 0.0070 0.1422 0.1422 0.3578 0.3578 0.4160 0.4160 0.5515 0.5515 5.2608 5.2608 5.3181 5.3181 5.8669 5.8669 9.5119 9.5119 9.9231 9.9231 10.1577 10.1577 11.5274 11.5274 11.5992 11.5992 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 0.9230 0.9230 0.1512 0.1512 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 0.4022 0.0472 ( 11807 PWs) bands (ev): -77.2173 -77.2173 -47.1874 -47.1874 -36.4190 -36.4190 -36.3783 -36.3783 -19.8920 -19.8920 -19.5958 -19.5958 -19.5781 -19.5781 -19.1822 -19.1822 -18.8913 -18.8913 -18.8495 -18.8495 -14.3796 -14.3796 -3.6011 -3.6011 -3.3039 -3.3039 -3.0774 -3.0774 -2.8259 -2.8259 -2.5592 -2.5592 -2.2204 -2.2204 -2.1709 -2.1709 -1.4995 -1.4995 -1.3867 -1.3867 -1.2431 -1.2431 -0.9421 -0.9421 -0.8185 -0.8185 -0.4328 -0.4328 -0.3138 -0.3138 -0.1946 -0.1946 -0.0906 -0.0906 -0.0156 -0.0156 0.1152 0.1152 0.4146 0.4146 0.4771 0.4771 0.5448 0.5448 5.2824 5.2824 5.3388 5.3388 5.8851 5.8851 10.1103 10.1103 10.2787 10.2787 10.3391 10.3391 11.1642 11.1642 11.3815 11.3815 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 0.7102 0.7102 0.0373 0.0373 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 0.4022 0.2497 ( 11827 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8781 -19.8781 -19.5972 -19.5972 -19.5814 -19.5814 -19.1845 -19.1845 -18.8928 -18.8928 -18.8549 -18.8549 -14.3820 -14.3820 -3.5289 -3.5289 -3.2507 -3.2507 -3.1156 -3.1156 -2.8071 -2.8071 -2.5017 -2.5017 -2.3286 -2.3286 -2.1801 -2.1801 -1.7543 -1.7543 -1.5366 -1.5366 -1.1650 -1.1650 -0.8216 -0.8216 -0.7629 -0.7629 -0.3522 -0.3522 -0.2305 -0.2305 -0.1937 -0.1937 -0.0772 -0.0772 0.0002 0.0002 0.0426 0.0426 0.4362 0.4362 0.4704 0.4704 0.5234 0.5234 5.2788 5.2788 5.3277 5.3277 5.8774 5.8774 9.9870 9.9870 10.1817 10.1817 10.8807 10.8807 11.1492 11.1492 11.2963 11.2963 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 0.7606 0.7606 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 k = 0.0000 0.4022 0.4522 ( 11835 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4191 -36.4191 -36.3784 -36.3784 -19.8567 -19.8567 -19.6061 -19.6061 -19.5813 -19.5813 -19.1890 -19.1890 -18.9005 -18.9005 -18.8545 -18.8545 -14.3860 -14.3860 -3.4137 -3.4137 -3.2303 -3.2303 -3.1551 -3.1551 -2.6729 -2.6729 -2.5138 -2.5138 -2.3562 -2.3562 -2.1602 -2.1602 -2.0226 -2.0226 -1.9149 -1.9149 -1.1218 -1.1218 -0.8014 -0.8014 -0.5871 -0.5871 -0.2789 -0.2789 -0.1752 -0.1752 -0.1205 -0.1205 -0.0361 -0.0361 0.0300 0.0300 0.0991 0.0991 0.3797 0.3797 0.4731 0.4731 0.4955 0.4955 5.2400 5.2400 5.3215 5.3215 5.8595 5.8595 9.7870 9.7870 10.0490 10.0490 10.9223 10.9223 11.4000 11.4000 11.7654 11.7654 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 0.9822 0.9822 0.1211 0.1211 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 0.4022-0.3577 ( 11827 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4191 -36.4191 -36.3784 -36.3784 -19.8576 -19.8576 -19.6076 -19.6076 -19.5815 -19.5815 -19.1879 -19.1879 -18.8993 -18.8993 -18.8538 -18.8538 -14.3860 -14.3860 -3.4492 -3.4492 -3.2581 -3.2581 -3.1116 -3.1116 -2.6716 -2.6716 -2.4404 -2.4404 -2.3951 -2.3951 -2.1583 -2.1583 -2.0537 -2.0537 -1.9265 -1.9265 -1.1365 -1.1365 -0.8013 -0.8013 -0.5787 -0.5787 -0.2630 -0.2630 -0.1507 -0.1507 -0.1076 -0.1076 -0.0572 -0.0572 0.0387 0.0387 0.1209 0.1209 0.3748 0.3748 0.4666 0.4666 0.4931 0.4931 5.2330 5.2330 5.3186 5.3186 5.8558 5.8558 9.7146 9.7146 10.0605 10.0605 10.7402 10.7402 11.5075 11.5075 11.9294 11.9294 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 0.9893 0.9893 0.1462 0.1462 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 0.4022-0.1553 ( 11821 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8795 -19.8795 -19.5997 -19.5997 -19.5818 -19.5818 -19.1825 -19.1825 -18.8905 -18.8905 -18.8540 -18.8540 -14.3821 -14.3821 -3.5682 -3.5682 -3.2861 -3.2861 -3.0690 -3.0690 -2.7705 -2.7705 -2.5266 -2.5266 -2.2882 -2.2882 -2.2048 -2.2048 -1.7943 -1.7943 -1.5331 -1.5331 -1.1998 -1.1998 -0.8605 -0.8605 -0.6952 -0.6952 -0.3325 -0.3325 -0.2573 -0.2573 -0.1161 -0.1161 -0.0602 -0.0602 -0.0191 -0.0191 0.0691 0.0691 0.4261 0.4261 0.4521 0.4521 0.5297 0.5297 5.2670 5.2670 5.3236 5.3236 5.8714 5.8714 9.8859 9.8859 10.2611 10.2611 10.3811 10.3811 11.3703 11.3703 11.4203 11.4203 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 0.8837 0.8837 0.1058 0.1058 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 0.0210 0.0236 ( 11803 PWs) bands (ev): -77.2173 -77.2173 -47.1874 -47.1874 -36.4189 -36.4189 -36.3783 -36.3783 -19.9171 -19.9171 -19.5889 -19.5889 -19.5823 -19.5823 -19.1709 -19.1709 -18.8716 -18.8716 -18.8554 -18.8554 -14.3800 -14.3800 -3.4555 -3.4555 -3.2299 -3.2299 -3.1113 -3.1113 -2.7368 -2.7368 -2.5438 -2.5438 -2.3952 -2.3952 -2.2888 -2.2888 -1.8195 -1.8195 -1.7457 -1.7457 -1.1707 -1.1707 -0.8423 -0.8423 -0.7244 -0.7244 -0.1900 -0.1900 -0.1217 -0.1217 -0.1064 -0.1064 -0.0453 -0.0453 0.0702 0.0702 0.1523 0.1523 0.3503 0.3503 0.4058 0.4058 0.5484 0.5484 5.2580 5.2580 5.3275 5.3275 5.8706 5.8706 9.3213 9.3213 9.9620 9.9620 10.0028 10.0028 11.4423 11.4423 11.5318 11.5318 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 0.9365 0.9365 0.0817 0.0817 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 0.0210 0.2261 ( 11814 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3783 -36.3783 -19.9016 -19.9016 -19.5897 -19.5897 -19.5834 -19.5834 -19.1759 -19.1759 -18.8774 -18.8774 -18.8598 -18.8598 -14.3807 -14.3807 -3.4550 -3.4550 -3.2013 -3.2013 -3.1399 -3.1399 -2.7502 -2.7502 -2.5734 -2.5734 -2.4346 -2.4346 -2.2572 -2.2572 -1.8064 -1.8064 -1.5057 -1.5057 -1.1828 -1.1828 -0.8643 -0.8643 -0.7158 -0.7158 -0.2891 -0.2891 -0.2025 -0.2025 -0.1354 -0.1354 -0.0816 -0.0816 0.0305 0.0305 0.1088 0.1088 0.3952 0.3952 0.4487 0.4487 0.5406 0.5406 5.2775 5.2775 5.3267 5.3267 5.8769 5.8769 9.7085 9.7085 9.9900 9.9900 10.2730 10.2730 11.3102 11.3102 11.4569 11.4569 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 0.7777 0.7777 0.0864 0.0864 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 0.0210 0.4286 ( 11827 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8781 -19.8781 -19.5972 -19.5972 -19.5814 -19.5814 -19.1845 -19.1845 -18.8928 -18.8928 -18.8549 -18.8549 -14.3820 -14.3820 -3.5289 -3.5289 -3.2507 -3.2507 -3.1156 -3.1156 -2.8071 -2.8071 -2.5017 -2.5017 -2.3286 -2.3286 -2.1801 -2.1801 -1.7543 -1.7543 -1.5366 -1.5366 -1.1650 -1.1650 -0.8216 -0.8216 -0.7629 -0.7629 -0.3522 -0.3522 -0.2305 -0.2305 -0.1937 -0.1937 -0.0772 -0.0772 0.0002 0.0002 0.0426 0.0426 0.4362 0.4362 0.4704 0.4704 0.5233 0.5233 5.2788 5.2788 5.3277 5.3277 5.8774 5.8774 9.9870 9.9870 10.1817 10.1817 10.8807 10.8807 11.1492 11.1492 11.2963 11.2963 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 0.7606 0.7606 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 k = 0.2000 0.0210-0.3813 ( 11821 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8795 -19.8795 -19.5997 -19.5997 -19.5818 -19.5818 -19.1825 -19.1825 -18.8905 -18.8905 -18.8540 -18.8540 -14.3821 -14.3821 -3.5682 -3.5682 -3.2861 -3.2861 -3.0690 -3.0690 -2.7705 -2.7705 -2.5266 -2.5266 -2.2882 -2.2882 -2.2048 -2.2048 -1.7943 -1.7943 -1.5331 -1.5331 -1.1998 -1.1998 -0.8605 -0.8605 -0.6952 -0.6952 -0.3325 -0.3325 -0.2573 -0.2573 -0.1161 -0.1161 -0.0602 -0.0602 -0.0191 -0.0191 0.0691 0.0691 0.4261 0.4261 0.4521 0.4521 0.5297 0.5297 5.2670 5.2670 5.3236 5.3236 5.8714 5.8714 9.8859 9.8859 10.2611 10.2611 10.3811 10.3811 11.3703 11.3703 11.4203 11.4203 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 0.8837 0.8837 0.1058 0.1058 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 0.0210-0.1789 ( 11793 PWs) bands (ev): -77.2173 -77.2173 -47.1874 -47.1874 -36.4189 -36.4189 -36.3783 -36.3783 -19.9039 -19.9039 -19.5933 -19.5933 -19.5840 -19.5840 -19.1733 -19.1733 -18.8740 -18.8740 -18.8580 -18.8580 -14.3808 -14.3808 -3.5293 -3.5293 -3.2734 -3.2734 -3.0630 -3.0630 -2.7123 -2.7123 -2.4846 -2.4846 -2.3931 -2.3931 -2.3068 -2.3068 -1.9196 -1.9196 -1.5443 -1.5443 -1.2072 -1.2072 -0.8418 -0.8418 -0.7191 -0.7191 -0.2091 -0.2091 -0.1238 -0.1238 -0.1080 -0.1080 -0.0627 -0.0627 0.0070 0.0070 0.1422 0.1422 0.3578 0.3578 0.4160 0.4160 0.5515 0.5515 5.2608 5.2608 5.3181 5.3181 5.8669 5.8669 9.5119 9.5119 9.9231 9.9231 10.1577 10.1577 11.5274 11.5274 11.5992 11.5992 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 0.9230 0.9230 0.1512 0.1512 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 0.2221 0.0472 ( 11814 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3783 -36.3783 -19.9016 -19.9016 -19.5897 -19.5897 -19.5835 -19.5835 -19.1759 -19.1759 -18.8774 -18.8774 -18.8598 -18.8598 -14.3807 -14.3807 -3.4550 -3.4550 -3.2013 -3.2013 -3.1399 -3.1399 -2.7502 -2.7502 -2.5734 -2.5734 -2.4346 -2.4346 -2.2572 -2.2572 -1.8064 -1.8064 -1.5057 -1.5057 -1.1828 -1.1828 -0.8643 -0.8643 -0.7158 -0.7158 -0.2891 -0.2891 -0.2025 -0.2025 -0.1353 -0.1353 -0.0816 -0.0816 0.0305 0.0305 0.1088 0.1088 0.3952 0.3952 0.4487 0.4487 0.5406 0.5406 5.2775 5.2775 5.3267 5.3267 5.8769 5.8769 9.7085 9.7085 9.9900 9.9900 10.2730 10.2730 11.3102 11.3102 11.4569 11.4569 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 0.7777 0.7777 0.0864 0.0864 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 0.2221 0.2497 ( 11808 PWs) bands (ev): -77.2173 -77.2173 -47.1874 -47.1874 -36.4190 -36.4190 -36.3783 -36.3783 -19.8858 -19.8858 -19.5871 -19.5871 -19.5867 -19.5867 -19.1811 -19.1811 -18.8786 -18.8786 -18.8703 -18.8703 -14.3817 -14.3817 -3.4692 -3.4692 -3.2174 -3.2174 -3.0977 -3.0977 -2.6318 -2.6318 -2.5600 -2.5600 -2.5245 -2.5245 -2.1843 -2.1843 -1.7599 -1.7599 -1.6375 -1.6375 -1.2364 -1.2364 -0.8222 -0.8222 -0.7037 -0.7037 -0.2455 -0.2455 -0.1804 -0.1804 -0.1787 -0.1787 -0.0963 -0.0963 -0.0732 -0.0732 -0.0077 -0.0077 0.4569 0.4569 0.5115 0.5115 0.5257 0.5257 5.2990 5.2990 5.3181 5.3181 5.8813 5.8813 10.2044 10.2044 10.2257 10.2257 10.2440 10.2440 11.3069 11.3069 11.3557 11.3557 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 0.4187 0.4187 0.1509 0.1509 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 0.2221 0.4522 ( 11830 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8639 -19.8639 -19.5972 -19.5972 -19.5845 -19.5845 -19.1873 -19.1873 -18.8930 -18.8930 -18.8635 -18.8635 -14.3837 -14.3837 -3.5802 -3.5802 -3.2085 -3.2085 -3.0886 -3.0886 -2.6655 -2.6655 -2.4879 -2.4879 -2.3594 -2.3594 -2.1934 -2.1934 -1.8653 -1.8653 -1.6027 -1.6027 -1.2326 -1.2326 -0.8176 -0.8176 -0.7412 -0.7412 -0.2877 -0.2877 -0.2009 -0.2009 -0.1473 -0.1473 -0.1077 -0.1077 -0.0363 -0.0363 -0.0010 -0.0010 0.4455 0.4455 0.4944 0.4944 0.5303 0.5303 5.2813 5.2813 5.3210 5.3210 5.8752 5.8752 10.1093 10.1093 10.2646 10.2646 10.9665 10.9665 11.2830 11.2830 11.4236 11.4237 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 0.7266 0.7266 0.1252 0.1252 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 0.2221-0.3577 ( 11811 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8666 -19.8666 -19.6005 -19.6005 -19.5867 -19.5867 -19.1839 -19.1839 -18.8893 -18.8893 -18.8607 -18.8607 -14.3839 -14.3839 -3.6214 -3.6214 -3.1941 -3.1941 -3.1441 -3.1441 -2.6635 -2.6635 -2.4375 -2.4375 -2.4157 -2.4157 -2.2061 -2.2061 -1.8564 -1.8564 -1.5832 -1.5832 -1.1765 -1.1765 -0.8103 -0.8103 -0.7401 -0.7401 -0.2496 -0.2496 -0.1855 -0.1855 -0.1652 -0.1652 -0.0797 -0.0797 -0.0183 -0.0183 0.0339 0.0339 0.4370 0.4370 0.4565 0.4565 0.5121 0.5121 5.2679 5.2679 5.3132 5.3132 5.8660 5.8660 10.0250 10.0250 10.1051 10.1051 10.4728 10.4728 11.5307 11.5307 11.5922 11.5922 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 0.8764 0.8764 0.2025 0.2025 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 0.2221-0.1553 ( 11801 PWs) bands (ev): -77.2173 -77.2173 -47.1874 -47.1874 -36.4190 -36.4190 -36.3783 -36.3783 -19.8901 -19.8901 -19.5924 -19.5924 -19.5898 -19.5898 -19.1761 -19.1761 -18.8733 -18.8733 -18.8650 -18.8650 -14.3821 -14.3821 -3.5438 -3.5438 -3.2516 -3.2516 -3.1120 -3.1120 -2.7466 -2.7466 -2.4858 -2.4858 -2.3991 -2.3991 -2.2748 -2.2748 -1.8009 -1.8009 -1.5940 -1.5940 -1.1441 -1.1441 -0.7966 -0.7966 -0.7069 -0.7069 -0.2354 -0.2354 -0.1434 -0.1434 -0.1181 -0.1181 -0.0817 -0.0817 -0.0565 -0.0565 0.0849 0.0849 0.3809 0.3809 0.4242 0.4242 0.5432 0.5432 5.2748 5.2748 5.3093 5.3093 5.8669 5.8669 9.7711 9.7711 9.9113 9.9113 10.2859 10.2859 11.5167 11.5167 11.5549 11.5549 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 0.8101 0.8101 0.2532 0.2532 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 0.4232 0.0708 ( 11827 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8781 -19.8781 -19.5984 -19.5984 -19.5802 -19.5802 -19.1844 -19.1844 -18.8932 -18.8932 -18.8545 -18.8545 -14.3820 -14.3820 -3.5320 -3.5320 -3.2496 -3.2496 -3.1036 -3.1036 -2.7837 -2.7837 -2.5886 -2.5886 -2.2796 -2.2796 -2.1761 -2.1761 -1.7428 -1.7428 -1.5484 -1.5484 -1.1747 -1.1747 -0.8450 -0.8450 -0.7015 -0.7015 -0.3457 -0.3457 -0.2806 -0.2806 -0.1752 -0.1752 -0.0658 -0.0658 -0.0349 -0.0349 0.0625 0.0625 0.4100 0.4100 0.4863 0.4863 0.5352 0.5352 5.2800 5.2800 5.3263 5.3263 5.8771 5.8771 10.0726 10.0726 10.1029 10.1029 10.8309 10.8309 11.2042 11.2042 11.3286 11.3286 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 0.7443 0.7443 0.0885 0.0885 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 0.4232 0.2733 ( 11830 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8639 -19.8639 -19.5972 -19.5972 -19.5846 -19.5846 -19.1873 -19.1873 -18.8930 -18.8930 -18.8635 -18.8635 -14.3837 -14.3837 -3.5802 -3.5802 -3.2085 -3.2085 -3.0886 -3.0886 -2.6655 -2.6655 -2.4879 -2.4879 -2.3594 -2.3594 -2.1934 -2.1934 -1.8653 -1.8653 -1.6027 -1.6027 -1.2326 -1.2326 -0.8176 -0.8176 -0.7412 -0.7412 -0.2877 -0.2877 -0.2009 -0.2009 -0.1473 -0.1473 -0.1077 -0.1077 -0.0363 -0.0363 -0.0010 -0.0010 0.4454 0.4454 0.4944 0.4944 0.5303 0.5303 5.2813 5.2813 5.3210 5.3210 5.8752 5.8752 10.1093 10.1093 10.2646 10.2646 10.9665 10.9665 11.2830 11.2830 11.4236 11.4236 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 0.7266 0.7266 0.1252 0.1252 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 0.4232 0.4758 ( 11832 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4191 -36.4191 -36.3785 -36.3785 -19.8436 -19.8436 -19.6041 -19.6041 -19.5884 -19.5884 -19.1905 -19.1905 -18.8973 -18.8973 -18.8642 -18.8642 -14.3868 -14.3868 -3.6244 -3.6244 -3.3206 -3.3206 -2.9776 -2.9776 -2.5879 -2.5879 -2.4751 -2.4751 -2.3605 -2.3605 -2.2075 -2.2075 -1.9194 -1.9194 -1.7214 -1.7214 -1.1502 -1.1502 -0.8033 -0.8033 -0.6907 -0.6907 -0.2886 -0.2886 -0.2155 -0.2155 -0.1331 -0.1331 -0.0984 -0.0984 0.0035 0.0035 0.0210 0.0210 0.4243 0.4243 0.4758 0.4758 0.5119 0.5119 5.2559 5.2559 5.3209 5.3209 5.8643 5.8643 10.0026 10.0026 10.1334 10.1334 11.0056 11.0056 11.5290 11.5290 11.7799 11.7800 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 0.9448 0.9448 0.1264 0.1264 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 0.4232-0.3341 ( 11805 PWs) bands (ev): -77.2173 -77.2173 -47.1874 -47.1874 -36.4191 -36.4191 -36.3784 -36.3784 -19.8455 -19.8455 -19.6067 -19.6067 -19.5906 -19.5906 -19.1878 -19.1878 -18.8939 -18.8939 -18.8622 -18.8622 -14.3871 -14.3871 -3.6378 -3.6378 -3.2846 -3.2846 -3.0833 -3.0833 -2.7007 -2.7007 -2.4819 -2.4819 -2.3334 -2.3334 -2.1434 -2.1434 -1.8953 -1.8953 -1.6269 -1.6269 -1.1252 -1.1252 -0.8014 -0.8014 -0.6534 -0.6534 -0.2665 -0.2665 -0.2283 -0.2283 -0.1383 -0.1383 -0.0914 -0.0914 -0.0305 -0.0305 0.0738 0.0738 0.4032 0.4032 0.4540 0.4540 0.4830 0.4830 5.2526 5.2526 5.3149 5.3149 5.8587 5.8587 9.8442 9.8442 10.1010 10.1010 10.8473 10.8473 11.4900 11.4900 11.6909 11.6909 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 0.9562 0.9562 0.1830 0.1830 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 0.4232-0.1316 ( 11822 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8670 -19.8670 -19.6008 -19.6008 -19.5884 -19.5884 -19.1831 -19.1831 -18.8881 -18.8881 -18.8597 -18.8597 -14.3842 -14.3842 -3.5851 -3.5851 -3.2216 -3.2216 -3.1510 -3.1510 -2.7829 -2.7829 -2.5727 -2.5727 -2.3143 -2.3143 -2.2047 -2.2047 -1.8074 -1.8074 -1.3928 -1.3928 -1.1255 -1.1255 -0.8126 -0.8126 -0.6998 -0.6998 -0.3246 -0.3246 -0.2441 -0.2441 -0.1827 -0.1827 -0.0836 -0.0836 -0.0103 -0.0103 0.0289 0.0289 0.4220 0.4220 0.4480 0.4480 0.5093 0.5093 5.2777 5.2777 5.3100 5.3100 5.8664 5.8664 9.8809 9.8809 10.1389 10.1389 10.6626 10.6626 11.3751 11.3752 11.5236 11.5236 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 0.7757 0.7757 0.2440 0.2440 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 = 0.2000-0.3812-0.0236 ( 11821 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8796 -19.8796 -19.6002 -19.6002 -19.5809 -19.5809 -19.1828 -19.1828 -18.8915 -18.8915 -18.8530 -18.8530 -14.3821 -14.3821 -3.5658 -3.5658 -3.3010 -3.3010 -3.0641 -3.0641 -2.7518 -2.7518 -2.4991 -2.4991 -2.3267 -2.3267 -2.2082 -2.2082 -1.8082 -1.8082 -1.5365 -1.5365 -1.1842 -1.1842 -0.8304 -0.8304 -0.7106 -0.7106 -0.3230 -0.3230 -0.2132 -0.2132 -0.1903 -0.1903 -0.0719 -0.0719 -0.0236 -0.0236 0.0971 0.0971 0.3984 0.3984 0.4818 0.4818 0.5264 0.5264 5.2697 5.2697 5.3212 5.3212 5.8709 5.8709 9.8799 9.8799 10.1251 10.1251 10.5680 10.5680 11.3584 11.3584 11.4969 11.4969 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 0.8616 0.8616 0.1242 0.1242 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 = 0.2000-0.3812 0.1789 ( 11811 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8666 -19.8666 -19.6005 -19.6005 -19.5867 -19.5867 -19.1839 -19.1839 -18.8893 -18.8893 -18.8607 -18.8607 -14.3839 -14.3839 -3.6214 -3.6214 -3.1942 -3.1942 -3.1441 -3.1441 -2.6635 -2.6635 -2.4375 -2.4375 -2.4157 -2.4157 -2.2061 -2.2061 -1.8564 -1.8564 -1.5832 -1.5832 -1.1765 -1.1765 -0.8103 -0.8103 -0.7401 -0.7401 -0.2496 -0.2496 -0.1855 -0.1855 -0.1652 -0.1652 -0.0796 -0.0796 -0.0183 -0.0183 0.0339 0.0339 0.4370 0.4370 0.4565 0.4565 0.5121 0.5121 5.2679 5.2679 5.3132 5.3132 5.8660 5.8660 10.0250 10.0250 10.1051 10.1051 10.4728 10.4728 11.5307 11.5307 11.5922 11.5922 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 0.8764 0.8764 0.2025 0.2025 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 = 0.2000-0.3812 0.3813 ( 11805 PWs) bands (ev): -77.2173 -77.2173 -47.1874 -47.1874 -36.4191 -36.4191 -36.3784 -36.3784 -19.8457 -19.8457 -19.6064 -19.6064 -19.5905 -19.5905 -19.1880 -19.1880 -18.8948 -18.8948 -18.8614 -18.8614 -14.3871 -14.3871 -3.6320 -3.6320 -3.2969 -3.2969 -3.0801 -3.0801 -2.6840 -2.6840 -2.4991 -2.4991 -2.3573 -2.3573 -2.1314 -2.1314 -1.8576 -1.8576 -1.6374 -1.6374 -1.1340 -1.1340 -0.8004 -0.8004 -0.6658 -0.6658 -0.2969 -0.2969 -0.1855 -0.1855 -0.1204 -0.1204 -0.0805 -0.0805 -0.0359 -0.0359 0.0364 0.0364 0.4073 0.4073 0.4570 0.4570 0.4866 0.4866 5.2506 5.2506 5.3160 5.3160 5.8586 5.8586 9.8636 9.8636 10.0958 10.0958 10.8019 10.8019 11.4080 11.4080 11.8431 11.8432 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 0.9620 0.9620 0.1716 0.1716 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 = 0.2000-0.3812-0.4286 ( 11823 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4191 -36.4191 -36.3784 -36.3784 -19.8459 -19.8459 -19.6063 -19.6063 -19.5920 -19.5920 -19.1874 -19.1874 -18.8938 -18.8938 -18.8610 -18.8610 -14.3872 -14.3872 -3.6049 -3.6049 -3.3059 -3.3059 -3.1335 -3.1335 -2.7230 -2.7230 -2.5172 -2.5172 -2.3332 -2.3332 -2.1236 -2.1236 -1.9023 -1.9023 -1.4827 -1.4827 -1.1037 -1.1037 -0.7990 -0.7990 -0.6455 -0.6455 -0.3071 -0.3071 -0.2439 -0.2439 -0.1451 -0.1451 -0.0975 -0.0975 -0.0347 -0.0347 0.0677 0.0677 0.3965 0.3965 0.4550 0.4550 0.4759 0.4759 5.2582 5.2582 5.3131 5.3131 5.8585 5.8585 9.8345 9.8345 10.0509 10.0509 10.9596 10.9596 11.3956 11.3956 11.5413 11.5413 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 0.9356 0.9356 0.2038 0.2038 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 = 0.2000-0.3812-0.2261 ( 11822 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8672 -19.8672 -19.6002 -19.6002 -19.5886 -19.5886 -19.1834 -19.1834 -18.8890 -18.8890 -18.8588 -18.8588 -14.3842 -14.3842 -3.5799 -3.5799 -3.2352 -3.2352 -3.1538 -3.1538 -2.7984 -2.7984 -2.4728 -2.4728 -2.3938 -2.3938 -2.1966 -2.1966 -1.8051 -1.8051 -1.3963 -1.3963 -1.1383 -1.1383 -0.8142 -0.8142 -0.6968 -0.6968 -0.3240 -0.3240 -0.1950 -0.1950 -0.1674 -0.1674 -0.1307 -0.1307 -0.0234 -0.0234 0.0373 0.0373 0.4050 0.4050 0.4636 0.4636 0.5079 0.5079 5.2798 5.2798 5.3080 5.3080 5.8662 5.8662 9.8702 9.8702 10.0791 10.0791 10.8270 10.8270 11.2739 11.2739 11.5890 11.5890 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 0.7475 0.7475 0.2721 0.2721 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 = 0.2000-0.1801 0.0000 ( 11793 PWs) bands (ev): -77.2173 -77.2173 -47.1874 -47.1874 -36.4189 -36.4189 -36.3783 -36.3783 -19.9039 -19.9039 -19.5933 -19.5933 -19.5840 -19.5840 -19.1733 -19.1733 -18.8740 -18.8740 -18.8580 -18.8580 -14.3808 -14.3808 -3.5293 -3.5293 -3.2734 -3.2734 -3.0630 -3.0630 -2.7123 -2.7123 -2.4846 -2.4846 -2.3931 -2.3931 -2.3068 -2.3068 -1.9196 -1.9196 -1.5443 -1.5443 -1.2072 -1.2072 -0.8418 -0.8418 -0.7191 -0.7191 -0.2091 -0.2091 -0.1237 -0.1237 -0.1079 -0.1079 -0.0627 -0.0627 0.0070 0.0070 0.1422 0.1422 0.3578 0.3578 0.4160 0.4160 0.5515 0.5515 5.2608 5.2608 5.3181 5.3181 5.8669 5.8669 9.5119 9.5119 9.9231 9.9231 10.1577 10.1577 11.5274 11.5274 11.5992 11.5992 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 0.9230 0.9230 0.1512 0.1512 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 = 0.2000-0.1801 0.2025 ( 11801 PWs) bands (ev): -77.2173 -77.2173 -47.1874 -47.1874 -36.4190 -36.4190 -36.3783 -36.3783 -19.8901 -19.8901 -19.5924 -19.5924 -19.5899 -19.5899 -19.1761 -19.1761 -18.8733 -18.8733 -18.8650 -18.8650 -14.3821 -14.3821 -3.5438 -3.5438 -3.2516 -3.2516 -3.1120 -3.1120 -2.7466 -2.7466 -2.4858 -2.4858 -2.3991 -2.3991 -2.2748 -2.2748 -1.8009 -1.8009 -1.5940 -1.5940 -1.1441 -1.1441 -0.7966 -0.7966 -0.7069 -0.7069 -0.2354 -0.2354 -0.1434 -0.1434 -0.1181 -0.1181 -0.0817 -0.0817 -0.0565 -0.0565 0.0849 0.0849 0.3809 0.3809 0.4242 0.4242 0.5432 0.5432 5.2748 5.2748 5.3093 5.3093 5.8669 5.8669 9.7712 9.7712 9.9113 9.9113 10.2859 10.2859 11.5167 11.5167 11.5549 11.5549 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 0.8101 0.8101 0.2532 0.2532 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 = 0.2000-0.1801 0.4050 ( 11822 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8672 -19.8672 -19.6002 -19.6002 -19.5886 -19.5886 -19.1834 -19.1834 -18.8890 -18.8890 -18.8588 -18.8588 -14.3842 -14.3842 -3.5799 -3.5799 -3.2352 -3.2352 -3.1538 -3.1538 -2.7984 -2.7984 -2.4728 -2.4728 -2.3938 -2.3938 -2.1966 -2.1966 -1.8051 -1.8051 -1.3963 -1.3963 -1.1383 -1.1383 -0.8142 -0.8142 -0.6968 -0.6968 -0.3240 -0.3240 -0.1950 -0.1950 -0.1674 -0.1674 -0.1307 -0.1307 -0.0234 -0.0234 0.0373 0.0373 0.4050 0.4050 0.4637 0.4637 0.5079 0.5079 5.2798 5.2798 5.3080 5.3080 5.8662 5.8662 9.8702 9.8702 10.0791 10.0791 10.8270 10.8270 11.2739 11.2739 11.5890 11.5891 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 0.7475 0.7475 0.2721 0.2721 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 = 0.2000-0.1801-0.4050 ( 11822 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8670 -19.8670 -19.6008 -19.6008 -19.5884 -19.5884 -19.1831 -19.1831 -18.8881 -18.8881 -18.8597 -18.8597 -14.3842 -14.3842 -3.5851 -3.5851 -3.2216 -3.2216 -3.1510 -3.1510 -2.7829 -2.7829 -2.5727 -2.5727 -2.3143 -2.3143 -2.2047 -2.2047 -1.8074 -1.8074 -1.3928 -1.3928 -1.1255 -1.1255 -0.8126 -0.8126 -0.6998 -0.6998 -0.3246 -0.3246 -0.2441 -0.2441 -0.1827 -0.1827 -0.0836 -0.0836 -0.0103 -0.0103 0.0289 0.0289 0.4219 0.4219 0.4480 0.4480 0.5093 0.5093 5.2777 5.2777 5.3100 5.3100 5.8664 5.8664 9.8809 9.8809 10.1389 10.1389 10.6626 10.6626 11.3751 11.3752 11.5236 11.5236 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 0.7757 0.7757 0.2440 0.2440 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 = 0.2000-0.1801-0.2025 ( 11801 PWs) bands (ev): -77.2173 -77.2173 -47.1874 -47.1874 -36.4190 -36.4190 -36.3783 -36.3783 -19.8901 -19.8901 -19.5924 -19.5924 -19.5899 -19.5899 -19.1761 -19.1761 -18.8733 -18.8733 -18.8650 -18.8650 -14.3821 -14.3821 -3.5438 -3.5438 -3.2516 -3.2516 -3.1120 -3.1120 -2.7466 -2.7466 -2.4858 -2.4858 -2.3991 -2.3991 -2.2748 -2.2748 -1.8009 -1.8009 -1.5940 -1.5940 -1.1442 -1.1442 -0.7966 -0.7966 -0.7069 -0.7069 -0.2354 -0.2354 -0.1434 -0.1434 -0.1181 -0.1181 -0.0817 -0.0817 -0.0565 -0.0565 0.0849 0.0849 0.3809 0.3809 0.4242 0.4242 0.5432 0.5432 5.2748 5.2748 5.3093 5.3093 5.8669 5.8669 9.7712 9.7712 9.9113 9.9113 10.2859 10.2859 11.5167 11.5167 11.5549 11.5549 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 0.8101 0.8101 0.2532 0.2532 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 0.0420 0.0472 ( 11807 PWs) bands (ev): -77.2173 -77.2173 -47.1874 -47.1874 -36.4190 -36.4190 -36.3783 -36.3783 -19.8920 -19.8920 -19.5957 -19.5957 -19.5781 -19.5781 -19.1822 -19.1822 -18.8913 -18.8913 -18.8495 -18.8495 -14.3796 -14.3796 -3.6011 -3.6011 -3.3039 -3.3039 -3.0774 -3.0774 -2.8259 -2.8259 -2.5592 -2.5592 -2.2204 -2.2204 -2.1709 -2.1709 -1.4995 -1.4995 -1.3867 -1.3867 -1.2431 -1.2431 -0.9421 -0.9421 -0.8184 -0.8184 -0.4328 -0.4328 -0.3138 -0.3138 -0.1946 -0.1946 -0.0906 -0.0906 -0.0156 -0.0156 0.1152 0.1152 0.4146 0.4146 0.4771 0.4771 0.5448 0.5448 5.2824 5.2824 5.3388 5.3388 5.8851 5.8851 10.1103 10.1103 10.2787 10.2787 10.3391 10.3391 11.1642 11.1642 11.3815 11.3815 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 0.7102 0.7102 0.0373 0.0373 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 0.0420 0.2497 ( 11827 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8781 -19.8781 -19.5984 -19.5984 -19.5802 -19.5802 -19.1844 -19.1844 -18.8932 -18.8932 -18.8545 -18.8545 -14.3820 -14.3820 -3.5320 -3.5320 -3.2496 -3.2496 -3.1036 -3.1036 -2.7837 -2.7837 -2.5886 -2.5886 -2.2796 -2.2796 -2.1761 -2.1761 -1.7428 -1.7428 -1.5484 -1.5484 -1.1747 -1.1747 -0.8450 -0.8450 -0.7015 -0.7015 -0.3457 -0.3457 -0.2806 -0.2806 -0.1752 -0.1752 -0.0658 -0.0658 -0.0349 -0.0349 0.0625 0.0625 0.4100 0.4100 0.4863 0.4863 0.5352 0.5352 5.2800 5.2800 5.3263 5.3263 5.8771 5.8771 10.0726 10.0726 10.1029 10.1029 10.8309 10.8309 11.2042 11.2042 11.3286 11.3286 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 0.7443 0.7443 0.0885 0.0885 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 0.0420 0.4522 ( 11835 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4191 -36.4191 -36.3784 -36.3784 -19.8567 -19.8567 -19.6061 -19.6061 -19.5813 -19.5813 -19.1890 -19.1890 -18.9005 -18.9005 -18.8545 -18.8545 -14.3860 -14.3860 -3.4137 -3.4137 -3.2303 -3.2303 -3.1551 -3.1551 -2.6729 -2.6729 -2.5138 -2.5138 -2.3562 -2.3562 -2.1602 -2.1602 -2.0226 -2.0226 -1.9149 -1.9149 -1.1218 -1.1218 -0.8014 -0.8014 -0.5871 -0.5871 -0.2789 -0.2789 -0.1752 -0.1752 -0.1205 -0.1205 -0.0361 -0.0361 0.0300 0.0300 0.0991 0.0991 0.3797 0.3797 0.4731 0.4731 0.4955 0.4955 5.2400 5.2400 5.3215 5.3215 5.8595 5.8595 9.7870 9.7870 10.0490 10.0490 10.9223 10.9223 11.4000 11.4000 11.7654 11.7654 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 0.9822 0.9822 0.1211 0.1211 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 0.0420-0.3577 ( 11827 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4191 -36.4191 -36.3784 -36.3784 -19.8576 -19.8576 -19.6076 -19.6076 -19.5815 -19.5815 -19.1879 -19.1879 -18.8993 -18.8993 -18.8538 -18.8538 -14.3860 -14.3860 -3.4492 -3.4492 -3.2581 -3.2581 -3.1116 -3.1116 -2.6716 -2.6716 -2.4404 -2.4404 -2.3951 -2.3951 -2.1583 -2.1583 -2.0537 -2.0537 -1.9265 -1.9265 -1.1365 -1.1365 -0.8013 -0.8013 -0.5787 -0.5787 -0.2630 -0.2630 -0.1506 -0.1506 -0.1076 -0.1076 -0.0572 -0.0572 0.0387 0.0387 0.1209 0.1209 0.3748 0.3748 0.4666 0.4666 0.4931 0.4931 5.2330 5.2330 5.3186 5.3186 5.8558 5.8558 9.7146 9.7146 10.0605 10.0605 10.7402 10.7402 11.5075 11.5075 11.9294 11.9294 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 0.9893 0.9893 0.1462 0.1462 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 0.0420-0.1553 ( 11821 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8796 -19.8796 -19.6002 -19.6002 -19.5809 -19.5809 -19.1828 -19.1828 -18.8915 -18.8915 -18.8530 -18.8530 -14.3821 -14.3821 -3.5658 -3.5658 -3.3010 -3.3010 -3.0641 -3.0641 -2.7518 -2.7518 -2.4991 -2.4991 -2.3267 -2.3267 -2.2082 -2.2082 -1.8082 -1.8082 -1.5365 -1.5365 -1.1842 -1.1842 -0.8304 -0.8304 -0.7105 -0.7105 -0.3230 -0.3230 -0.2132 -0.2132 -0.1903 -0.1903 -0.0719 -0.0719 -0.0236 -0.0236 0.0971 0.0971 0.3984 0.3984 0.4818 0.4818 0.5264 0.5264 5.2697 5.2697 5.3212 5.3212 5.8709 5.8709 9.8799 9.8799 10.1251 10.1251 10.5680 10.5680 11.3584 11.3584 11.4969 11.4969 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 0.8616 0.8616 0.1242 0.1242 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 0.2431 0.0708 ( 11827 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8781 -19.8781 -19.5972 -19.5972 -19.5814 -19.5814 -19.1845 -19.1845 -18.8928 -18.8928 -18.8549 -18.8549 -14.3820 -14.3820 -3.5289 -3.5289 -3.2507 -3.2507 -3.1156 -3.1156 -2.8071 -2.8071 -2.5017 -2.5017 -2.3286 -2.3286 -2.1801 -2.1801 -1.7543 -1.7543 -1.5366 -1.5366 -1.1650 -1.1650 -0.8216 -0.8216 -0.7629 -0.7629 -0.3522 -0.3522 -0.2305 -0.2305 -0.1937 -0.1937 -0.0772 -0.0772 0.0002 0.0002 0.0426 0.0426 0.4362 0.4362 0.4704 0.4704 0.5234 0.5234 5.2788 5.2788 5.3277 5.3277 5.8774 5.8774 9.9870 9.9870 10.1817 10.1817 10.8807 10.8807 11.1492 11.1492 11.2963 11.2963 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 0.7606 0.7606 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 k = 0.4000 0.2431 0.2733 ( 11830 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8639 -19.8639 -19.5972 -19.5972 -19.5846 -19.5846 -19.1873 -19.1873 -18.8930 -18.8930 -18.8635 -18.8635 -14.3837 -14.3837 -3.5802 -3.5802 -3.2085 -3.2085 -3.0886 -3.0886 -2.6655 -2.6655 -2.4879 -2.4879 -2.3594 -2.3594 -2.1934 -2.1934 -1.8653 -1.8653 -1.6027 -1.6027 -1.2326 -1.2326 -0.8176 -0.8176 -0.7412 -0.7412 -0.2877 -0.2877 -0.2009 -0.2009 -0.1473 -0.1473 -0.1077 -0.1077 -0.0363 -0.0363 -0.0010 -0.0010 0.4455 0.4455 0.4944 0.4944 0.5303 0.5303 5.2813 5.2813 5.3210 5.3210 5.8752 5.8752 10.1092 10.1092 10.2646 10.2646 10.9665 10.9665 11.2830 11.2830 11.4236 11.4237 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 0.7266 0.7266 0.1252 0.1252 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 0.2431 0.4758 ( 11832 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4191 -36.4191 -36.3785 -36.3785 -19.8436 -19.8436 -19.6041 -19.6041 -19.5884 -19.5884 -19.1905 -19.1905 -18.8973 -18.8973 -18.8643 -18.8643 -14.3868 -14.3868 -3.6243 -3.6243 -3.3206 -3.3206 -2.9776 -2.9776 -2.5879 -2.5879 -2.4751 -2.4751 -2.3605 -2.3605 -2.2075 -2.2075 -1.9194 -1.9194 -1.7214 -1.7214 -1.1502 -1.1502 -0.8033 -0.8033 -0.6907 -0.6907 -0.2886 -0.2886 -0.2155 -0.2155 -0.1331 -0.1331 -0.0984 -0.0984 0.0036 0.0036 0.0210 0.0210 0.4243 0.4243 0.4758 0.4758 0.5119 0.5119 5.2559 5.2559 5.3209 5.3209 5.8643 5.8643 10.0026 10.0026 10.1334 10.1334 11.0056 11.0056 11.5290 11.5290 11.7799 11.7799 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 0.9448 0.9448 0.1264 0.1264 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 0.2431-0.3341 ( 11805 PWs) bands (ev): -77.2173 -77.2173 -47.1874 -47.1874 -36.4191 -36.4191 -36.3784 -36.3784 -19.8457 -19.8457 -19.6064 -19.6064 -19.5905 -19.5905 -19.1880 -19.1880 -18.8948 -18.8948 -18.8614 -18.8614 -14.3871 -14.3871 -3.6320 -3.6320 -3.2969 -3.2969 -3.0801 -3.0801 -2.6840 -2.6840 -2.4991 -2.4991 -2.3573 -2.3573 -2.1314 -2.1314 -1.8576 -1.8576 -1.6374 -1.6374 -1.1341 -1.1341 -0.8004 -0.8004 -0.6658 -0.6658 -0.2969 -0.2969 -0.1855 -0.1855 -0.1204 -0.1204 -0.0805 -0.0805 -0.0359 -0.0359 0.0364 0.0364 0.4073 0.4073 0.4570 0.4570 0.4865 0.4865 5.2506 5.2506 5.3160 5.3160 5.8586 5.8586 9.8636 9.8636 10.0958 10.0958 10.8019 10.8019 11.4080 11.4080 11.8431 11.8432 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 0.9620 0.9620 0.1716 0.1716 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 0.2431-0.1316 ( 11822 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8672 -19.8672 -19.6002 -19.6002 -19.5886 -19.5886 -19.1834 -19.1834 -18.8890 -18.8890 -18.8588 -18.8588 -14.3842 -14.3842 -3.5799 -3.5799 -3.2351 -3.2351 -3.1538 -3.1538 -2.7984 -2.7984 -2.4728 -2.4728 -2.3938 -2.3938 -2.1966 -2.1966 -1.8051 -1.8051 -1.3963 -1.3963 -1.1383 -1.1383 -0.8142 -0.8142 -0.6968 -0.6968 -0.3240 -0.3240 -0.1950 -0.1950 -0.1674 -0.1674 -0.1307 -0.1307 -0.0234 -0.0234 0.0373 0.0373 0.4050 0.4050 0.4636 0.4636 0.5079 0.5079 5.2798 5.2798 5.3080 5.3080 5.8662 5.8662 9.8702 9.8702 10.0791 10.0791 10.8270 10.8270 11.2739 11.2739 11.5890 11.5892 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 0.7475 0.7475 0.2721 0.2721 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 0.4442 0.0945 ( 11835 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4191 -36.4191 -36.3784 -36.3784 -19.8567 -19.8567 -19.6061 -19.6061 -19.5813 -19.5813 -19.1890 -19.1890 -18.9005 -18.9005 -18.8545 -18.8545 -14.3860 -14.3860 -3.4137 -3.4137 -3.2303 -3.2303 -3.1551 -3.1551 -2.6729 -2.6729 -2.5138 -2.5138 -2.3562 -2.3562 -2.1602 -2.1602 -2.0226 -2.0226 -1.9149 -1.9149 -1.1218 -1.1218 -0.8014 -0.8014 -0.5871 -0.5871 -0.2789 -0.2789 -0.1752 -0.1752 -0.1205 -0.1205 -0.0361 -0.0361 0.0300 0.0300 0.0991 0.0991 0.3797 0.3797 0.4731 0.4731 0.4955 0.4955 5.2400 5.2400 5.3215 5.3215 5.8595 5.8595 9.7870 9.7870 10.0490 10.0490 10.9223 10.9223 11.4000 11.4000 11.7654 11.7654 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 0.9822 0.9822 0.1211 0.1211 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 0.4442 0.2969 ( 11832 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4191 -36.4191 -36.3785 -36.3785 -19.8436 -19.8436 -19.6041 -19.6041 -19.5885 -19.5885 -19.1905 -19.1905 -18.8973 -18.8973 -18.8642 -18.8642 -14.3868 -14.3868 -3.6243 -3.6243 -3.3206 -3.3206 -2.9776 -2.9776 -2.5879 -2.5879 -2.4751 -2.4751 -2.3605 -2.3605 -2.2075 -2.2075 -1.9194 -1.9194 -1.7214 -1.7214 -1.1502 -1.1502 -0.8033 -0.8033 -0.6907 -0.6907 -0.2886 -0.2886 -0.2155 -0.2155 -0.1331 -0.1331 -0.0984 -0.0984 0.0035 0.0035 0.0210 0.0210 0.4242 0.4242 0.4758 0.4758 0.5119 0.5119 5.2559 5.2559 5.3209 5.3209 5.8643 5.8643 10.0026 10.0026 10.1334 10.1334 11.0056 11.0056 11.5290 11.5290 11.7799 11.7799 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 0.9448 0.9448 0.1264 0.1264 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 0.4442 0.4994 ( 11828 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4191 -36.4191 -36.3785 -36.3785 -19.8244 -19.8244 -19.6027 -19.6027 -19.6023 -19.6023 -19.1921 -19.1921 -18.8949 -18.8949 -18.8699 -18.8699 -14.3886 -14.3886 -3.7833 -3.7833 -3.4770 -3.4770 -3.0524 -3.0524 -2.5033 -2.5033 -2.4835 -2.4835 -2.2739 -2.2739 -2.0799 -2.0799 -1.5871 -1.5871 -1.4044 -1.4044 -1.2238 -1.2238 -0.8171 -0.8171 -0.8038 -0.8038 -0.4244 -0.4244 -0.3127 -0.3127 -0.1465 -0.1465 -0.1275 -0.1275 -0.1026 -0.1026 0.0239 0.0239 0.4126 0.4126 0.4746 0.4746 0.5017 0.5017 5.2640 5.2640 5.3261 5.3261 5.8676 5.8676 10.1215 10.1215 10.1724 10.1724 11.2733 11.2733 11.3257 11.3257 11.3352 11.3352 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 0.9047 0.9047 0.0896 0.0896 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 0.4442-0.3105 ( 11803 PWs) bands (ev): -77.2173 -77.2173 -47.1874 -47.1874 -36.4191 -36.4191 -36.3785 -36.3785 -19.8259 -19.8259 -19.6047 -19.6047 -19.6040 -19.6040 -19.1901 -19.1901 -18.8927 -18.8927 -18.8680 -18.8680 -14.3888 -14.3888 -3.7834 -3.7834 -3.4606 -3.4606 -3.1541 -3.1541 -2.5721 -2.5721 -2.4568 -2.4568 -2.2581 -2.2581 -2.0606 -2.0606 -1.5939 -1.5939 -1.2854 -1.2854 -1.1424 -1.1424 -0.8203 -0.8203 -0.7999 -0.7999 -0.4087 -0.4087 -0.3047 -0.3047 -0.2530 -0.2530 -0.1216 -0.1216 -0.0854 -0.0854 0.0489 0.0489 0.4066 0.4066 0.4567 0.4567 0.4775 0.4775 5.2634 5.2634 5.3225 5.3225 5.8641 5.8641 10.0293 10.0293 10.1005 10.1005 11.0432 11.0432 11.2263 11.2263 11.5765 11.5765 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 0.9080 0.9080 0.1135 0.1135 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 0.4442-0.1080 ( 11823 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4191 -36.4191 -36.3784 -36.3784 -19.8459 -19.8459 -19.6063 -19.6063 -19.5920 -19.5920 -19.1874 -19.1874 -18.8938 -18.8938 -18.8610 -18.8610 -14.3872 -14.3872 -3.6049 -3.6049 -3.3059 -3.3059 -3.1335 -3.1335 -2.7230 -2.7230 -2.5172 -2.5172 -2.3332 -2.3332 -2.1236 -2.1236 -1.9023 -1.9023 -1.4827 -1.4827 -1.1037 -1.1037 -0.7990 -0.7990 -0.6455 -0.6455 -0.3071 -0.3071 -0.2438 -0.2438 -0.1451 -0.1451 -0.0975 -0.0975 -0.0347 -0.0347 0.0677 0.0677 0.3965 0.3965 0.4550 0.4550 0.4759 0.4759 5.2582 5.2582 5.3131 5.3131 5.8585 5.8585 9.8345 9.8345 10.0509 10.0509 10.9596 10.9596 11.3956 11.3956 11.5413 11.5413 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 0.9356 0.9356 0.2038 0.2038 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 = 0.4000-0.3602 0.0000 ( 11827 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4191 -36.4191 -36.3784 -36.3784 -19.8576 -19.8576 -19.6076 -19.6076 -19.5815 -19.5815 -19.1879 -19.1879 -18.8993 -18.8993 -18.8538 -18.8538 -14.3860 -14.3860 -3.4492 -3.4492 -3.2581 -3.2581 -3.1116 -3.1116 -2.6716 -2.6716 -2.4404 -2.4404 -2.3951 -2.3951 -2.1583 -2.1583 -2.0537 -2.0537 -1.9265 -1.9265 -1.1365 -1.1365 -0.8013 -0.8013 -0.5787 -0.5787 -0.2630 -0.2630 -0.1507 -0.1507 -0.1076 -0.1076 -0.0572 -0.0572 0.0387 0.0387 0.1209 0.1209 0.3748 0.3748 0.4666 0.4666 0.4931 0.4931 5.2330 5.2330 5.3186 5.3186 5.8558 5.8558 9.7146 9.7146 10.0605 10.0605 10.7402 10.7402 11.5075 11.5075 11.9294 11.9294 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 0.9893 0.9893 0.1462 0.1462 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 = 0.4000-0.3602 0.2025 ( 11805 PWs) bands (ev): -77.2173 -77.2173 -47.1874 -47.1874 -36.4191 -36.4191 -36.3784 -36.3784 -19.8455 -19.8455 -19.6067 -19.6067 -19.5906 -19.5906 -19.1878 -19.1878 -18.8939 -18.8939 -18.8622 -18.8622 -14.3871 -14.3871 -3.6378 -3.6378 -3.2846 -3.2846 -3.0833 -3.0833 -2.7007 -2.7007 -2.4819 -2.4819 -2.3334 -2.3334 -2.1434 -2.1434 -1.8953 -1.8953 -1.6270 -1.6270 -1.1252 -1.1252 -0.8014 -0.8014 -0.6534 -0.6534 -0.2665 -0.2665 -0.2283 -0.2283 -0.1383 -0.1383 -0.0914 -0.0914 -0.0305 -0.0305 0.0738 0.0738 0.4032 0.4032 0.4540 0.4540 0.4830 0.4830 5.2526 5.2526 5.3149 5.3149 5.8587 5.8587 9.8442 9.8442 10.1010 10.1010 10.8473 10.8473 11.4900 11.4900 11.6908 11.6909 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 0.9562 0.9562 0.1830 0.1830 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 = 0.4000-0.3602 0.4050 ( 11803 PWs) bands (ev): -77.2173 -77.2173 -47.1874 -47.1874 -36.4191 -36.4191 -36.3785 -36.3785 -19.8259 -19.8259 -19.6046 -19.6046 -19.6040 -19.6040 -19.1901 -19.1901 -18.8927 -18.8927 -18.8680 -18.8680 -14.3888 -14.3888 -3.7834 -3.7834 -3.4606 -3.4606 -3.1541 -3.1541 -2.5721 -2.5721 -2.4568 -2.4568 -2.2581 -2.2581 -2.0606 -2.0606 -1.5939 -1.5939 -1.2854 -1.2854 -1.1424 -1.1424 -0.8203 -0.8203 -0.7999 -0.7999 -0.4087 -0.4087 -0.3047 -0.3047 -0.2530 -0.2530 -0.1216 -0.1216 -0.0854 -0.0854 0.0489 0.0489 0.4066 0.4066 0.4567 0.4567 0.4775 0.4775 5.2634 5.2634 5.3225 5.3225 5.8641 5.8641 10.0293 10.0293 10.1005 10.1005 11.0432 11.0432 11.2263 11.2263 11.5765 11.5765 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 0.9080 0.9080 0.1135 0.1135 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 = 0.4000-0.3602-0.4050 ( 11803 PWs) bands (ev): -77.2173 -77.2173 -47.1874 -47.1874 -36.4191 -36.4191 -36.3785 -36.3785 -19.8259 -19.8259 -19.6046 -19.6046 -19.6040 -19.6040 -19.1901 -19.1901 -18.8927 -18.8927 -18.8680 -18.8680 -14.3888 -14.3888 -3.7834 -3.7834 -3.4606 -3.4606 -3.1541 -3.1541 -2.5721 -2.5721 -2.4568 -2.4568 -2.2581 -2.2581 -2.0606 -2.0606 -1.5939 -1.5939 -1.2854 -1.2854 -1.1424 -1.1424 -0.8203 -0.8203 -0.7999 -0.7999 -0.4087 -0.4087 -0.3047 -0.3047 -0.2530 -0.2530 -0.1216 -0.1216 -0.0854 -0.0854 0.0489 0.0489 0.4066 0.4066 0.4567 0.4567 0.4775 0.4775 5.2634 5.2634 5.3225 5.3225 5.8641 5.8641 10.0293 10.0293 10.1005 10.1005 11.0432 11.0432 11.2263 11.2263 11.5765 11.5765 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 0.9080 0.9080 0.1135 0.1135 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 = 0.4000-0.3602-0.2025 ( 11805 PWs) bands (ev): -77.2173 -77.2173 -47.1874 -47.1874 -36.4191 -36.4191 -36.3784 -36.3784 -19.8457 -19.8457 -19.6064 -19.6064 -19.5905 -19.5905 -19.1880 -19.1880 -18.8948 -18.8948 -18.8614 -18.8614 -14.3871 -14.3871 -3.6320 -3.6320 -3.2969 -3.2969 -3.0801 -3.0801 -2.6840 -2.6840 -2.4991 -2.4991 -2.3573 -2.3573 -2.1314 -2.1314 -1.8576 -1.8576 -1.6374 -1.6374 -1.1340 -1.1340 -0.8004 -0.8004 -0.6658 -0.6658 -0.2969 -0.2969 -0.1855 -0.1855 -0.1204 -0.1204 -0.0805 -0.0805 -0.0359 -0.0359 0.0364 0.0364 0.4073 0.4073 0.4570 0.4570 0.4865 0.4865 5.2506 5.2506 5.3160 5.3160 5.8586 5.8586 9.8636 9.8636 10.0958 10.0958 10.8019 10.8019 11.4080 11.4080 11.8431 11.8432 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 0.9620 0.9620 0.1716 0.1716 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 = 0.4000-0.1591 0.0236 ( 11821 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8795 -19.8795 -19.5996 -19.5996 -19.5818 -19.5818 -19.1825 -19.1825 -18.8905 -18.8905 -18.8540 -18.8540 -14.3821 -14.3821 -3.5682 -3.5682 -3.2861 -3.2861 -3.0690 -3.0690 -2.7705 -2.7705 -2.5266 -2.5266 -2.2882 -2.2882 -2.2048 -2.2048 -1.7943 -1.7943 -1.5331 -1.5331 -1.1998 -1.1998 -0.8605 -0.8605 -0.6952 -0.6952 -0.3325 -0.3325 -0.2573 -0.2573 -0.1161 -0.1161 -0.0602 -0.0602 -0.0191 -0.0191 0.0691 0.0691 0.4261 0.4261 0.4521 0.4521 0.5297 0.5297 5.2670 5.2670 5.3236 5.3236 5.8714 5.8714 9.8859 9.8859 10.2611 10.2611 10.3811 10.3811 11.3703 11.3703 11.4203 11.4203 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 0.8837 0.8837 0.1058 0.1058 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 = 0.4000-0.1591 0.2261 ( 11822 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8670 -19.8670 -19.6008 -19.6008 -19.5884 -19.5884 -19.1831 -19.1831 -18.8881 -18.8881 -18.8597 -18.8597 -14.3842 -14.3842 -3.5851 -3.5851 -3.2216 -3.2216 -3.1510 -3.1510 -2.7829 -2.7829 -2.5727 -2.5727 -2.3143 -2.3143 -2.2047 -2.2047 -1.8074 -1.8074 -1.3928 -1.3928 -1.1255 -1.1255 -0.8126 -0.8126 -0.6998 -0.6998 -0.3246 -0.3246 -0.2441 -0.2441 -0.1827 -0.1827 -0.0836 -0.0836 -0.0103 -0.0103 0.0289 0.0289 0.4219 0.4219 0.4480 0.4480 0.5093 0.5093 5.2777 5.2777 5.3100 5.3100 5.8664 5.8664 9.8809 9.8809 10.1388 10.1388 10.6626 10.6626 11.3752 11.3752 11.5236 11.5236 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 0.7756 0.7756 0.2440 0.2440 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 = 0.4000-0.1591 0.4286 ( 11823 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4191 -36.4191 -36.3784 -36.3784 -19.8459 -19.8459 -19.6063 -19.6063 -19.5920 -19.5920 -19.1874 -19.1874 -18.8938 -18.8938 -18.8610 -18.8610 -14.3872 -14.3872 -3.6049 -3.6049 -3.3059 -3.3059 -3.1335 -3.1335 -2.7230 -2.7230 -2.5172 -2.5172 -2.3332 -2.3332 -2.1236 -2.1236 -1.9023 -1.9023 -1.4827 -1.4827 -1.1037 -1.1037 -0.7990 -0.7990 -0.6455 -0.6455 -0.3071 -0.3071 -0.2439 -0.2439 -0.1451 -0.1451 -0.0975 -0.0975 -0.0347 -0.0347 0.0677 0.0677 0.3965 0.3965 0.4550 0.4550 0.4759 0.4759 5.2582 5.2582 5.3131 5.3131 5.8585 5.8585 9.8345 9.8345 10.0509 10.0509 10.9596 10.9596 11.3956 11.3956 11.5413 11.5413 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 0.9356 0.9356 0.2038 0.2038 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 = 0.4000-0.1591-0.3813 ( 11805 PWs) bands (ev): -77.2173 -77.2173 -47.1874 -47.1874 -36.4191 -36.4191 -36.3784 -36.3784 -19.8455 -19.8455 -19.6067 -19.6067 -19.5906 -19.5906 -19.1878 -19.1878 -18.8939 -18.8939 -18.8622 -18.8622 -14.3871 -14.3871 -3.6378 -3.6378 -3.2846 -3.2846 -3.0833 -3.0833 -2.7007 -2.7007 -2.4819 -2.4819 -2.3334 -2.3334 -2.1434 -2.1434 -1.8953 -1.8953 -1.6269 -1.6269 -1.1252 -1.1252 -0.8014 -0.8014 -0.6534 -0.6534 -0.2665 -0.2665 -0.2283 -0.2283 -0.1383 -0.1383 -0.0914 -0.0914 -0.0305 -0.0305 0.0738 0.0738 0.4032 0.4032 0.4540 0.4540 0.4830 0.4830 5.2526 5.2526 5.3149 5.3149 5.8587 5.8587 9.8442 9.8442 10.1010 10.1010 10.8473 10.8473 11.4900 11.4900 11.6909 11.6909 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 0.9562 0.9562 0.1830 0.1830 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 = 0.4000-0.1591-0.1789 ( 11811 PWs) bands (ev): -77.2174 -77.2174 -47.1874 -47.1874 -36.4190 -36.4190 -36.3784 -36.3784 -19.8666 -19.8666 -19.6005 -19.6005 -19.5868 -19.5868 -19.1839 -19.1839 -18.8893 -18.8893 -18.8607 -18.8607 -14.3839 -14.3839 -3.6214 -3.6214 -3.1942 -3.1942 -3.1441 -3.1441 -2.6635 -2.6635 -2.4375 -2.4375 -2.4157 -2.4157 -2.2061 -2.2061 -1.8564 -1.8564 -1.5832 -1.5832 -1.1765 -1.1765 -0.8103 -0.8103 -0.7401 -0.7401 -0.2496 -0.2496 -0.1855 -0.1855 -0.1652 -0.1652 -0.0797 -0.0797 -0.0183 -0.0183 0.0339 0.0339 0.4370 0.4370 0.4565 0.4565 0.5121 0.5121 5.2679 5.2679 5.3132 5.3132 5.8660 5.8660 10.0250 10.0250 10.1051 10.1051 10.4728 10.4728 11.5307 11.5307 11.5922 11.5922 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 0.8764 0.8764 0.2025 0.2025 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 5.2946 ev ! total energy = -510.59139049 Ry Harris-Foulkes estimate = -510.59139049 Ry estimated scf accuracy < 3.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -351.52785617 Ry hartree contribution = 203.62260743 Ry xc contribution = -103.57494670 Ry ewald contribution = -259.10966319 Ry smearing contrib. (-TS) = -0.00153187 Ry convergence has been achieved in 13 iterations Writing output data file CsReF6.save init_run : 5.68s CPU 5.97s WALL ( 1 calls) electrons : 240.32s CPU 243.32s WALL ( 1 calls) Called by init_run: wfcinit : 5.16s CPU 5.30s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 205.83s CPU 208.44s WALL ( 13 calls) sum_band : 32.49s CPU 32.73s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.06s CPU 0.06s WALL ( 14 calls) newd : 1.96s CPU 1.99s WALL ( 14 calls) mix_rho : 0.07s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.19s CPU 1.16s WALL ( 1701 calls) cegterg : 190.99s CPU 192.62s WALL ( 819 calls) Called by sum_band: sum_band:bec : 1.71s CPU 1.71s WALL ( 819 calls) addusdens : 0.61s CPU 0.64s WALL ( 13 calls) Called by *egterg: h_psi : 134.14s CPU 135.44s WALL ( 3138 calls) s_psi : 6.67s CPU 6.51s WALL ( 3138 calls) g_psi : 0.40s CPU 0.37s WALL ( 2256 calls) cdiaghg : 26.44s CPU 26.77s WALL ( 3075 calls) cegterg:over : 8.35s CPU 8.35s WALL ( 2256 calls) cegterg:upda : 7.00s CPU 7.13s WALL ( 2256 calls) cegterg:last : 3.03s CPU 3.04s WALL ( 819 calls) cdiaghg:chol : 1.51s CPU 1.58s WALL ( 3075 calls) cdiaghg:inve : 1.09s CPU 1.02s WALL ( 3075 calls) cdiaghg:para : 1.72s CPU 1.78s WALL ( 6150 calls) Called by h_psi: h_psi:vloc : 115.58s CPU 116.66s WALL ( 3138 calls) h_psi:vnl : 17.79s CPU 17.99s WALL ( 3138 calls) add_vuspsi : 9.43s CPU 9.55s WALL ( 3138 calls) General routines calbec : 11.74s CPU 11.87s WALL ( 3957 calls) fft : 0.09s CPU 0.10s WALL ( 262 calls) fftw : 132.52s CPU 133.85s WALL ( 755376 calls) Parallel routines fft_scatter : 44.52s CPU 45.42s WALL ( 755638 calls) PWSCF : 4m16.12s CPU 4m26.08s WALL This run was terminated on: 17:42:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=