Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:50 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 file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 102 71 20 4643 2711 398 Max 103 72 21 4647 2737 399 Sum 3693 2581 723 167219 98069 14355 bravais-lattice index = 14 lattice parameter (alat) = 10.1004 a.u. unit-cell volume = 1013.6027 (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 = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.100439 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.100610 celldm(5)= -0.100610 celldm(6)= -0.100610 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.100610 0.994926 0.000000 ) a(3) = ( -0.100610 -0.111297 0.988681 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.101123 0.113146 ) b(2) = ( 0.000000 1.005100 0.113146 ) b(3) = ( 0.000000 0.000000 1.011448 ) 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 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 1283 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) Bi 15.00 208.98040 Bi( 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 0.2022897), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4045794), wk = 0.0160000 k( 4) = ( 0.0000000 0.2010200 0.0226291), wk = 0.0160000 k( 5) = ( 0.0000000 0.2010200 0.2249188), wk = 0.0160000 k( 6) = ( 0.0000000 0.2010200 0.4272085), wk = 0.0160000 k( 7) = ( 0.0000000 0.2010200 -0.3819502), wk = 0.0160000 k( 8) = ( 0.0000000 0.2010200 -0.1796605), wk = 0.0160000 k( 9) = ( 0.0000000 0.4020400 0.0452583), wk = 0.0160000 k( 10) = ( 0.0000000 0.4020400 0.2475479), wk = 0.0160000 k( 11) = ( 0.0000000 0.4020400 0.4498376), wk = 0.0160000 k( 12) = ( 0.0000000 0.4020400 -0.3593211), wk = 0.0160000 k( 13) = ( 0.0000000 0.4020400 -0.1570314), wk = 0.0160000 k( 14) = ( 0.2000000 0.0202247 0.0226291), wk = 0.0160000 k( 15) = ( 0.2000000 0.0202247 0.2249188), wk = 0.0160000 k( 16) = ( 0.2000000 0.0202247 0.4272085), wk = 0.0160000 k( 17) = ( 0.2000000 0.0202247 -0.3819502), wk = 0.0160000 k( 18) = ( 0.2000000 0.0202247 -0.1796605), wk = 0.0160000 k( 19) = ( 0.2000000 0.2212447 0.0452583), wk = 0.0160000 k( 20) = ( 0.2000000 0.2212447 0.2475479), wk = 0.0160000 k( 21) = ( 0.2000000 0.2212447 0.4498376), wk = 0.0160000 k( 22) = ( 0.2000000 0.2212447 -0.3593211), wk = 0.0160000 k( 23) = ( 0.2000000 0.2212447 -0.1570314), wk = 0.0160000 k( 24) = ( 0.2000000 0.4222646 0.0678874), wk = 0.0160000 k( 25) = ( 0.2000000 0.4222646 0.2701771), wk = 0.0160000 k( 26) = ( 0.2000000 0.4222646 0.4724668), wk = 0.0160000 k( 27) = ( 0.2000000 0.4222646 -0.3366920), wk = 0.0160000 k( 28) = ( 0.2000000 0.4222646 -0.1344023), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3818153 -0.0226291), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3818153 0.1796605), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3818153 0.3819502), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3818153 -0.4272085), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3818153 -0.2249188), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1807953 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1807953 0.2022897), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1807953 0.4045794), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1807953 -0.4045794), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1807953 -0.2022897), wk = 0.0160000 k( 39) = ( 0.4000000 0.0404493 0.0452583), wk = 0.0160000 k( 40) = ( 0.4000000 0.0404493 0.2475479), wk = 0.0160000 k( 41) = ( 0.4000000 0.0404493 0.4498376), wk = 0.0160000 k( 42) = ( 0.4000000 0.0404493 -0.3593211), wk = 0.0160000 k( 43) = ( 0.4000000 0.0404493 -0.1570314), wk = 0.0160000 k( 44) = ( 0.4000000 0.2414693 0.0678874), wk = 0.0160000 k( 45) = ( 0.4000000 0.2414693 0.2701771), wk = 0.0160000 k( 46) = ( 0.4000000 0.2414693 0.4724668), wk = 0.0160000 k( 47) = ( 0.4000000 0.2414693 -0.3366920), wk = 0.0160000 k( 48) = ( 0.4000000 0.2414693 -0.1344023), wk = 0.0160000 k( 49) = ( 0.4000000 0.4424893 0.0905165), wk = 0.0160000 k( 50) = ( 0.4000000 0.4424893 0.2928062), wk = 0.0160000 k( 51) = ( 0.4000000 0.4424893 0.4950959), wk = 0.0160000 k( 52) = ( 0.4000000 0.4424893 -0.3140628), wk = 0.0160000 k( 53) = ( 0.4000000 0.4424893 -0.1117732), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3615907 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3615907 0.2022897), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3615907 0.4045794), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3615907 -0.4045794), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3615907 -0.2022897), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1605707 0.0226291), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1605707 0.2249188), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1605707 0.4272085), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1605707 -0.3819502), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1605707 -0.1796605), 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: 167219 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 98069 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 702, 80) NL pseudopotentials 0.96 Mb ( 351, 180) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.04 Mb ( 4644) G-vector shells 0.03 Mb ( 3670) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.43 Mb ( 702, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.44 Mb ( 180, 2, 80) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 65.96096, renormalised to 66.00000 Starting wfc are 76 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 7.9 secs per-process dynamical memory: 136.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 31.5 secs total energy = -486.19156857 Ry Harris-Foulkes estimate = -487.16187784 Ry estimated scf accuracy < 1.26859652 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 2.3 total cpu time spent up to now is 53.7 secs total energy = -486.47909931 Ry Harris-Foulkes estimate = -487.12878486 Ry estimated scf accuracy < 1.29578476 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 2.0 total cpu time spent up to now is 73.3 secs total energy = -486.75953213 Ry Harris-Foulkes estimate = -486.76161640 Ry estimated scf accuracy < 0.00770522 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 6.9 total cpu time spent up to now is 106.5 secs total energy = -486.76173212 Ry Harris-Foulkes estimate = -486.76177928 Ry estimated scf accuracy < 0.00017222 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-07, avg # of iterations = 3.2 total cpu time spent up to now is 129.9 secs total energy = -486.76179245 Ry Harris-Foulkes estimate = -486.76179543 Ry estimated scf accuracy < 0.00001745 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-08, avg # of iterations = 2.5 total cpu time spent up to now is 150.5 secs total energy = -486.76179868 Ry Harris-Foulkes estimate = -486.76179801 Ry estimated scf accuracy < 0.00000092 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 4.0 total cpu time spent up to now is 177.0 secs total energy = -486.76179915 Ry Harris-Foulkes estimate = -486.76179918 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.96E-11, avg # of iterations = 2.3 total cpu time spent up to now is 198.6 secs total energy = -486.76179917 Ry Harris-Foulkes estimate = -486.76179918 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-11, avg # of iterations = 2.0 total cpu time spent up to now is 217.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12267 PWs) bands (ev): -21.9748 -21.9748 -21.9555 -21.9555 -20.3894 -20.3894 -19.6666 -19.6666 -19.5921 -19.5921 -19.5305 -19.5305 -19.4471 -19.4471 -19.3472 -19.3472 -18.0147 -18.0147 -16.4639 -16.4639 -16.4281 -16.4281 -14.4018 -14.4018 -6.8273 -6.8273 -3.5796 -3.5796 -2.8311 -2.8311 -2.8075 -2.8075 -2.2004 -2.2004 -1.7264 -1.7264 -1.4866 -1.4866 -0.9282 -0.9282 -0.8638 -0.8638 -0.4838 -0.4838 -0.3586 -0.3586 -0.1081 -0.1081 -0.0904 -0.0904 -0.0593 -0.0593 0.0658 0.0658 0.1436 0.1436 0.2062 0.2062 0.2579 0.2579 0.2933 0.2933 0.3060 0.3060 0.6245 0.6245 4.6353 4.6353 10.0870 10.0870 10.1212 10.1212 11.0497 11.0497 11.0657 11.0657 12.0387 12.0387 12.5162 12.5162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2023 ( 12266 PWs) bands (ev): -21.9758 -21.9758 -21.9561 -21.9561 -20.3752 -20.3752 -19.6681 -19.6681 -19.5934 -19.5934 -19.5325 -19.5325 -19.4465 -19.4465 -19.3552 -19.3552 -18.0146 -18.0146 -16.4676 -16.4676 -16.4296 -16.4296 -14.4000 -14.4000 -6.8328 -6.8328 -3.4966 -3.4966 -2.8735 -2.8735 -2.7068 -2.7068 -2.2523 -2.2523 -1.8219 -1.8219 -1.6219 -1.6219 -0.8819 -0.8819 -0.7607 -0.7607 -0.4299 -0.4299 -0.3490 -0.3490 -0.1862 -0.1862 -0.1165 -0.1165 -0.0703 -0.0703 0.0214 0.0214 0.1147 0.1147 0.1620 0.1620 0.2382 0.2382 0.3521 0.3521 0.3910 0.3910 0.6075 0.6075 4.8212 4.8212 9.6751 9.6751 10.4122 10.4122 11.0220 11.0220 11.1489 11.1489 11.8656 11.8656 12.3119 12.3119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4046 ( 12262 PWs) bands (ev): -21.9778 -21.9778 -21.9566 -21.9566 -20.3508 -20.3508 -19.6702 -19.6702 -19.5935 -19.5935 -19.5462 -19.5462 -19.4427 -19.4427 -19.3642 -19.3642 -18.0144 -18.0144 -16.4757 -16.4757 -16.4298 -16.4298 -14.3971 -14.3971 -6.8418 -6.8418 -3.3105 -3.3105 -2.9876 -2.9876 -2.4697 -2.4697 -2.3227 -2.3227 -2.0086 -2.0086 -1.8464 -1.8464 -0.8451 -0.8451 -0.5528 -0.5528 -0.3880 -0.3880 -0.3485 -0.3485 -0.3161 -0.3161 -0.2100 -0.2100 -0.1237 -0.1237 -0.0144 -0.0144 0.0833 0.0833 0.1818 0.1818 0.2370 0.2370 0.4221 0.4221 0.4872 0.4872 0.5816 0.5816 5.1129 5.1129 9.3728 9.3728 10.3145 10.3145 10.8815 10.8815 11.6118 11.6118 11.9345 11.9345 12.3938 12.3938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2010 0.0226 ( 12266 PWs) bands (ev): -21.9758 -21.9758 -21.9561 -21.9561 -20.3752 -20.3752 -19.6681 -19.6681 -19.5934 -19.5934 -19.5325 -19.5325 -19.4465 -19.4465 -19.3552 -19.3552 -18.0146 -18.0146 -16.4676 -16.4676 -16.4296 -16.4296 -14.4000 -14.4000 -6.8328 -6.8328 -3.4966 -3.4966 -2.8735 -2.8735 -2.7068 -2.7068 -2.2523 -2.2523 -1.8219 -1.8219 -1.6219 -1.6219 -0.8819 -0.8819 -0.7607 -0.7607 -0.4299 -0.4299 -0.3490 -0.3490 -0.1862 -0.1862 -0.1165 -0.1165 -0.0703 -0.0703 0.0214 0.0214 0.1147 0.1147 0.1620 0.1620 0.2382 0.2382 0.3521 0.3521 0.3910 0.3910 0.6075 0.6075 4.8212 4.8212 9.6751 9.6751 10.4122 10.4122 11.0220 11.0220 11.1489 11.1489 11.8656 11.8656 12.3119 12.3119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2010 0.2249 ( 12277 PWs) bands (ev): -21.9767 -21.9767 -21.9566 -21.9566 -20.3610 -20.3610 -19.6696 -19.6696 -19.5939 -19.5939 -19.5330 -19.5330 -19.4474 -19.4474 -19.3643 -19.3643 -18.0144 -18.0144 -16.4707 -16.4707 -16.4318 -16.4318 -14.3984 -14.3984 -6.8092 -6.8092 -3.5465 -3.5465 -2.8729 -2.8729 -2.6936 -2.6936 -2.3577 -2.3577 -1.8038 -1.8038 -1.5633 -1.5633 -0.7910 -0.7910 -0.6969 -0.6969 -0.3918 -0.3918 -0.3338 -0.3338 -0.2582 -0.2582 -0.1696 -0.1696 -0.0792 -0.0792 -0.0051 -0.0051 0.0969 0.0969 0.1342 0.1342 0.1951 0.1951 0.3887 0.3887 0.4261 0.4261 0.5879 0.5879 4.9211 4.9211 9.5011 9.5011 10.4644 10.4644 10.9396 10.9396 11.4540 11.4540 11.9254 11.9254 12.3923 12.3923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2010 0.4272 ( 12233 PWs) bands (ev): -21.9788 -21.9788 -21.9575 -21.9575 -20.3383 -20.3383 -19.6721 -19.6721 -19.5949 -19.5949 -19.5417 -19.5417 -19.4434 -19.4434 -19.3725 -19.3725 -18.0143 -18.0143 -16.4813 -16.4813 -16.4339 -16.4339 -14.3947 -14.3947 -6.8059 -6.8059 -3.4908 -3.4908 -2.9511 -2.9511 -2.5909 -2.5909 -2.3906 -2.3906 -1.8380 -1.8380 -1.6404 -1.6404 -0.7772 -0.7772 -0.5640 -0.5640 -0.4805 -0.4805 -0.3162 -0.3162 -0.2083 -0.2083 -0.1675 -0.1675 -0.1083 -0.1083 -0.0732 -0.0732 0.0730 0.0730 0.1301 0.1301 0.1679 0.1679 0.4308 0.4308 0.4518 0.4518 0.5506 0.5506 5.0991 5.0991 9.4659 9.4659 10.4550 10.4550 10.9126 10.9126 11.6326 11.6326 12.0162 12.0162 12.3763 12.3763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2010-0.3820 ( 12253 PWs) bands (ev): -21.9791 -21.9791 -21.9576 -21.9576 -20.3392 -20.3392 -19.6727 -19.6727 -19.5964 -19.5964 -19.5396 -19.5396 -19.4415 -19.4415 -19.3713 -19.3713 -18.0143 -18.0143 -16.4831 -16.4831 -16.4346 -16.4346 -14.3939 -14.3939 -6.8273 -6.8273 -3.3940 -3.3940 -3.0071 -3.0071 -2.5119 -2.5119 -2.3515 -2.3515 -1.9148 -1.9148 -1.6846 -1.6846 -0.8369 -0.8369 -0.5762 -0.5762 -0.4817 -0.4817 -0.3893 -0.3893 -0.2182 -0.2182 -0.1736 -0.1736 -0.0662 -0.0662 -0.0197 -0.0197 0.0857 0.0857 0.1394 0.1394 0.2313 0.2313 0.4060 0.4060 0.4420 0.4420 0.5413 0.5413 5.1142 5.1142 9.5977 9.5977 10.5119 10.5119 10.9870 10.9870 11.3962 11.3962 11.6608 11.6608 12.2268 12.2268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2010-0.1797 ( 12267 PWs) bands (ev): -21.9771 -21.9771 -21.9569 -21.9569 -20.3624 -20.3624 -19.6703 -19.6703 -19.5959 -19.5959 -19.5305 -19.5305 -19.4446 -19.4446 -19.3618 -19.3618 -18.0145 -18.0145 -16.4732 -16.4732 -16.4333 -16.4333 -14.3972 -14.3972 -6.8437 -6.8437 -3.4020 -3.4020 -2.9736 -2.9736 -2.5341 -2.5341 -2.3100 -2.3100 -1.9090 -1.9090 -1.6723 -1.6723 -0.8746 -0.8746 -0.7016 -0.7016 -0.5041 -0.5041 -0.3067 -0.3067 -0.2358 -0.2358 -0.1116 -0.1116 -0.0158 -0.0158 0.0263 0.0263 0.0875 0.0875 0.1516 0.1516 0.2160 0.2160 0.3559 0.3559 0.4186 0.4186 0.5806 0.5806 4.9466 4.9466 9.7798 9.7798 10.4046 10.4046 11.0487 11.0487 11.2601 11.2601 11.5924 11.5924 11.9955 11.9955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4020 0.0453 ( 12262 PWs) bands (ev): -21.9778 -21.9778 -21.9566 -21.9566 -20.3507 -20.3507 -19.6702 -19.6702 -19.5935 -19.5935 -19.5462 -19.5462 -19.4428 -19.4428 -19.3642 -19.3642 -18.0144 -18.0144 -16.4757 -16.4757 -16.4298 -16.4298 -14.3971 -14.3971 -6.8418 -6.8418 -3.3105 -3.3105 -2.9876 -2.9876 -2.4697 -2.4697 -2.3227 -2.3227 -2.0086 -2.0086 -1.8464 -1.8464 -0.8451 -0.8451 -0.5528 -0.5528 -0.3880 -0.3880 -0.3485 -0.3485 -0.3161 -0.3161 -0.2100 -0.2100 -0.1237 -0.1237 -0.0144 -0.0144 0.0833 0.0833 0.1818 0.1818 0.2370 0.2370 0.4221 0.4221 0.4872 0.4872 0.5816 0.5816 5.1129 5.1129 9.3728 9.3728 10.3145 10.3145 10.8815 10.8815 11.6118 11.6118 11.9345 11.9345 12.3938 12.3938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4020 0.2475 ( 12233 PWs) bands (ev): -21.9788 -21.9788 -21.9575 -21.9575 -20.3383 -20.3383 -19.6722 -19.6722 -19.5949 -19.5949 -19.5410 -19.5410 -19.4445 -19.4445 -19.3720 -19.3720 -18.0143 -18.0143 -16.4811 -16.4811 -16.4342 -16.4342 -14.3947 -14.3947 -6.8059 -6.8059 -3.4866 -3.4866 -2.9593 -2.9593 -2.5711 -2.5711 -2.4233 -2.4233 -1.8319 -1.8319 -1.6174 -1.6174 -0.7681 -0.7681 -0.5515 -0.5515 -0.5037 -0.5037 -0.3296 -0.3296 -0.2159 -0.2159 -0.1879 -0.1879 -0.1229 -0.1229 -0.0593 -0.0593 0.0774 0.0774 0.1137 0.1137 0.2211 0.2211 0.4049 0.4049 0.4635 0.4635 0.5554 0.5554 5.0984 5.0984 9.4737 9.4737 10.4313 10.4313 10.8890 10.8890 11.7084 11.7084 12.0390 12.0390 12.3330 12.3330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4020 0.4498 ( 12232 PWs) bands (ev): -21.9811 -21.9811 -21.9586 -21.9586 -20.3180 -20.3180 -19.6752 -19.6752 -19.5960 -19.5960 -19.5411 -19.5411 -19.4435 -19.4435 -19.3791 -19.3791 -18.0141 -18.0141 -16.4955 -16.4955 -16.4380 -16.4380 -14.3900 -14.3900 -6.7678 -6.7678 -3.6198 -3.6198 -3.0623 -3.0623 -2.6052 -2.6052 -2.3954 -2.3954 -1.7013 -1.7013 -1.3676 -1.3676 -0.7491 -0.7491 -0.6637 -0.6637 -0.4522 -0.4522 -0.2827 -0.2827 -0.2255 -0.2255 -0.1286 -0.1286 -0.0811 -0.0811 -0.0374 -0.0374 0.0027 0.0027 0.0710 0.0710 0.1557 0.1557 0.3540 0.3540 0.4196 0.4196 0.5225 0.5225 5.0897 5.0897 9.7415 9.7415 10.7369 10.7369 10.9326 10.9326 11.6059 11.6059 11.9632 11.9632 12.1199 12.1199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4020-0.3593 ( 12250 PWs) bands (ev): -21.9813 -21.9813 -21.9587 -21.9587 -20.3186 -20.3186 -19.6755 -19.6755 -19.5969 -19.5969 -19.5402 -19.5402 -19.4418 -19.4418 -19.3785 -19.3785 -18.0141 -18.0141 -16.4968 -16.4968 -16.4382 -16.4382 -14.3895 -14.3895 -6.7815 -6.7815 -3.5776 -3.5776 -3.0543 -3.0543 -2.6053 -2.6053 -2.3653 -2.3653 -1.7638 -1.7638 -1.3481 -1.3481 -0.8182 -0.8182 -0.6503 -0.6503 -0.4562 -0.4562 -0.3650 -0.3650 -0.1741 -0.1741 -0.1198 -0.1198 -0.0708 -0.0708 -0.0225 -0.0225 0.0344 0.0344 0.0692 0.0692 0.1718 0.1718 0.3436 0.3436 0.4157 0.4157 0.5181 0.5181 5.1008 5.1008 9.8350 9.8350 10.8745 10.8745 10.9278 10.9278 11.3767 11.3767 11.7323 11.7323 12.1637 12.1637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4020-0.1570 ( 12253 PWs) bands (ev): -21.9791 -21.9791 -21.9577 -21.9577 -20.3392 -20.3392 -19.6726 -19.6726 -19.5963 -19.5963 -19.5396 -19.5396 -19.4421 -19.4421 -19.3708 -19.3708 -18.0143 -18.0143 -16.4828 -16.4828 -16.4349 -16.4349 -14.3939 -14.3939 -6.8273 -6.8273 -3.3929 -3.3929 -3.0083 -3.0083 -2.4928 -2.4928 -2.3624 -2.3624 -1.9410 -1.9410 -1.6759 -1.6759 -0.8398 -0.8398 -0.5663 -0.5663 -0.4574 -0.4574 -0.3860 -0.3860 -0.2242 -0.2242 -0.1363 -0.1363 -0.1006 -0.1006 -0.0013 -0.0013 0.0650 0.0650 0.1402 0.1402 0.1766 0.1766 0.4014 0.4014 0.4805 0.4805 0.5416 0.5416 5.1152 5.1152 9.5880 9.5880 10.5050 10.5050 10.9473 10.9473 11.4457 11.4457 11.7567 11.7567 12.2516 12.2516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0202 0.0226 ( 12266 PWs) bands (ev): -21.9758 -21.9758 -21.9561 -21.9561 -20.3752 -20.3752 -19.6681 -19.6681 -19.5934 -19.5934 -19.5325 -19.5325 -19.4465 -19.4465 -19.3552 -19.3552 -18.0146 -18.0146 -16.4676 -16.4676 -16.4296 -16.4296 -14.4000 -14.4000 -6.8328 -6.8328 -3.4966 -3.4966 -2.8735 -2.8735 -2.7068 -2.7068 -2.2523 -2.2523 -1.8219 -1.8219 -1.6219 -1.6219 -0.8819 -0.8819 -0.7607 -0.7607 -0.4299 -0.4299 -0.3490 -0.3490 -0.1862 -0.1862 -0.1165 -0.1165 -0.0703 -0.0703 0.0214 0.0214 0.1147 0.1147 0.1620 0.1620 0.2382 0.2382 0.3521 0.3521 0.3910 0.3910 0.6075 0.6075 4.8212 4.8212 9.6751 9.6751 10.4122 10.4122 11.0220 11.0220 11.1489 11.1489 11.8656 11.8656 12.3119 12.3119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0202 0.2249 ( 12277 PWs) bands (ev): -21.9767 -21.9767 -21.9566 -21.9566 -20.3610 -20.3610 -19.6696 -19.6696 -19.5939 -19.5939 -19.5330 -19.5330 -19.4474 -19.4474 -19.3643 -19.3643 -18.0144 -18.0144 -16.4707 -16.4707 -16.4318 -16.4318 -14.3984 -14.3984 -6.8092 -6.8092 -3.5465 -3.5465 -2.8729 -2.8729 -2.6936 -2.6936 -2.3577 -2.3577 -1.8038 -1.8038 -1.5633 -1.5633 -0.7910 -0.7910 -0.6969 -0.6969 -0.3918 -0.3918 -0.3338 -0.3338 -0.2582 -0.2582 -0.1696 -0.1696 -0.0792 -0.0792 -0.0051 -0.0051 0.0969 0.0969 0.1343 0.1343 0.1951 0.1951 0.3887 0.3887 0.4261 0.4261 0.5879 0.5879 4.9211 4.9211 9.5011 9.5011 10.4644 10.4644 10.9396 10.9396 11.4540 11.4540 11.9254 11.9254 12.3923 12.3923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0202 0.4272 ( 12233 PWs) bands (ev): -21.9788 -21.9788 -21.9575 -21.9575 -20.3383 -20.3383 -19.6722 -19.6722 -19.5949 -19.5949 -19.5410 -19.5410 -19.4444 -19.4444 -19.3721 -19.3721 -18.0143 -18.0143 -16.4810 -16.4810 -16.4342 -16.4342 -14.3947 -14.3947 -6.8059 -6.8059 -3.4866 -3.4866 -2.9593 -2.9593 -2.5711 -2.5711 -2.4233 -2.4233 -1.8319 -1.8319 -1.6174 -1.6174 -0.7681 -0.7681 -0.5515 -0.5515 -0.5036 -0.5036 -0.3296 -0.3296 -0.2159 -0.2159 -0.1879 -0.1879 -0.1228 -0.1228 -0.0593 -0.0593 0.0774 0.0774 0.1136 0.1136 0.2211 0.2211 0.4049 0.4049 0.4635 0.4635 0.5554 0.5554 5.0984 5.0984 9.4737 9.4737 10.4313 10.4313 10.8890 10.8890 11.7084 11.7084 12.0390 12.0390 12.3330 12.3330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0202-0.3820 ( 12253 PWs) bands (ev): -21.9791 -21.9791 -21.9577 -21.9577 -20.3392 -20.3392 -19.6726 -19.6726 -19.5963 -19.5963 -19.5396 -19.5396 -19.4421 -19.4421 -19.3708 -19.3708 -18.0143 -18.0143 -16.4828 -16.4828 -16.4349 -16.4349 -14.3939 -14.3939 -6.8273 -6.8273 -3.3929 -3.3929 -3.0083 -3.0083 -2.4928 -2.4928 -2.3624 -2.3624 -1.9410 -1.9410 -1.6759 -1.6759 -0.8398 -0.8398 -0.5663 -0.5663 -0.4574 -0.4574 -0.3860 -0.3860 -0.2241 -0.2241 -0.1363 -0.1363 -0.1006 -0.1006 -0.0013 -0.0013 0.0650 0.0650 0.1403 0.1403 0.1766 0.1766 0.4014 0.4014 0.4805 0.4805 0.5415 0.5415 5.1152 5.1152 9.5880 9.5880 10.5050 10.5050 10.9473 10.9473 11.4457 11.4457 11.7567 11.7567 12.2516 12.2516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0202-0.1797 ( 12267 PWs) bands (ev): -21.9771 -21.9771 -21.9569 -21.9569 -20.3624 -20.3624 -19.6703 -19.6703 -19.5959 -19.5959 -19.5305 -19.5305 -19.4446 -19.4446 -19.3618 -19.3618 -18.0145 -18.0145 -16.4732 -16.4732 -16.4333 -16.4333 -14.3972 -14.3972 -6.8437 -6.8437 -3.4020 -3.4020 -2.9736 -2.9736 -2.5341 -2.5341 -2.3100 -2.3100 -1.9090 -1.9090 -1.6723 -1.6723 -0.8747 -0.8747 -0.7016 -0.7016 -0.5041 -0.5041 -0.3067 -0.3067 -0.2358 -0.2358 -0.1116 -0.1116 -0.0158 -0.0158 0.0263 0.0263 0.0875 0.0875 0.1516 0.1516 0.2160 0.2160 0.3559 0.3559 0.4186 0.4186 0.5806 0.5806 4.9466 4.9466 9.7798 9.7798 10.4046 10.4046 11.0487 11.0487 11.2601 11.2601 11.5924 11.5924 11.9955 11.9955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2212 0.0453 ( 12277 PWs) bands (ev): -21.9767 -21.9767 -21.9566 -21.9566 -20.3610 -20.3610 -19.6696 -19.6696 -19.5939 -19.5939 -19.5330 -19.5330 -19.4474 -19.4474 -19.3643 -19.3643 -18.0144 -18.0144 -16.4707 -16.4707 -16.4318 -16.4318 -14.3984 -14.3984 -6.8092 -6.8092 -3.5465 -3.5465 -2.8729 -2.8729 -2.6936 -2.6936 -2.3577 -2.3577 -1.8038 -1.8038 -1.5633 -1.5633 -0.7910 -0.7910 -0.6969 -0.6969 -0.3918 -0.3918 -0.3338 -0.3338 -0.2582 -0.2582 -0.1696 -0.1696 -0.0792 -0.0792 -0.0051 -0.0051 0.0969 0.0969 0.1342 0.1342 0.1951 0.1951 0.3887 0.3887 0.4261 0.4261 0.5879 0.5879 4.9211 4.9211 9.5011 9.5011 10.4644 10.4644 10.9396 10.9396 11.4540 11.4540 11.9254 11.9254 12.3923 12.3923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2212 0.2475 ( 12255 PWs) bands (ev): -21.9773 -21.9773 -21.9571 -21.9571 -20.3469 -20.3469 -19.6708 -19.6708 -19.5935 -19.5935 -19.5334 -19.5334 -19.4481 -19.4481 -19.3761 -19.3761 -18.0143 -18.0143 -16.4712 -16.4712 -16.4331 -16.4331 -14.4010 -14.4010 -6.7743 -6.7743 -3.6000 -3.6000 -2.7959 -2.7959 -2.7480 -2.7480 -2.4517 -2.4517 -1.7595 -1.7595 -1.5677 -1.5677 -0.7016 -0.7016 -0.6855 -0.6855 -0.5391 -0.5391 -0.2767 -0.2767 -0.2568 -0.2568 -0.2517 -0.2517 -0.1069 -0.1069 0.0368 0.0368 0.0741 0.0741 0.1758 0.1758 0.2159 0.2159 0.4272 0.4272 0.4894 0.4894 0.5519 0.5519 4.9900 4.9900 9.5372 9.5372 10.5339 10.5339 10.9243 10.9243 11.6631 11.6631 11.8938 11.8938 12.0973 12.0973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2212 0.4498 ( 12245 PWs) bands (ev): -21.9795 -21.9795 -21.9583 -21.9583 -20.3257 -20.3257 -19.6737 -19.6737 -19.5952 -19.5952 -19.5375 -19.5375 -19.4442 -19.4442 -19.3839 -19.3839 -18.0142 -18.0142 -16.4807 -16.4807 -16.4378 -16.4378 -14.3990 -14.3990 -6.7729 -6.7729 -3.5443 -3.5443 -2.8194 -2.8194 -2.6706 -2.6706 -2.4748 -2.4748 -1.8927 -1.8927 -1.5703 -1.5703 -0.7701 -0.7701 -0.6497 -0.6497 -0.4717 -0.4717 -0.2910 -0.2910 -0.2766 -0.2766 -0.1647 -0.1647 -0.0895 -0.0895 -0.0193 -0.0193 0.0822 0.0822 0.1084 0.1084 0.2333 0.2333 0.4447 0.4447 0.4937 0.4937 0.5304 0.5304 5.1255 5.1255 9.6116 9.6116 10.7123 10.7123 11.1376 11.1376 11.4569 11.4569 11.5849 11.5849 11.9586 11.9586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2212-0.3593 ( 12232 PWs) bands (ev): -21.9800 -21.9800 -21.9588 -21.9588 -20.3275 -20.3275 -19.6746 -19.6746 -19.5981 -19.5981 -19.5335 -19.5335 -19.4411 -19.4411 -19.3804 -19.3804 -18.0142 -18.0142 -16.4842 -16.4842 -16.4413 -16.4413 -14.3954 -14.3954 -6.8065 -6.8065 -3.4308 -3.4308 -2.9683 -2.9683 -2.5566 -2.5566 -2.3164 -2.3164 -2.0518 -2.0518 -1.5743 -1.5743 -0.8405 -0.8405 -0.5970 -0.5970 -0.4658 -0.4658 -0.3243 -0.3243 -0.2259 -0.2259 -0.1244 -0.1244 -0.0918 -0.0918 -0.0461 -0.0461 0.0423 0.0423 0.1205 0.1205 0.2358 0.2358 0.4383 0.4383 0.4676 0.4676 0.5075 0.5075 5.1363 5.1363 9.7195 9.7195 10.7068 10.7068 11.1512 11.1512 11.2349 11.2349 11.5390 11.5390 11.8502 11.8502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2212-0.1570 ( 12250 PWs) bands (ev): -21.9781 -21.9781 -21.9579 -21.9579 -20.3497 -20.3497 -19.6722 -19.6722 -19.5977 -19.5977 -19.5274 -19.5274 -19.4441 -19.4441 -19.3697 -19.3697 -18.0144 -18.0144 -16.4769 -16.4769 -16.4387 -16.4387 -14.3950 -14.3950 -6.8285 -6.8285 -3.4210 -3.4210 -3.0205 -3.0205 -2.4980 -2.4980 -2.3907 -2.3907 -1.8562 -1.8562 -1.6296 -1.6296 -0.8105 -0.8105 -0.6712 -0.6712 -0.4612 -0.4612 -0.3029 -0.3029 -0.2815 -0.2815 -0.0984 -0.0984 -0.0440 -0.0440 -0.0005 -0.0005 0.0485 0.0485 0.1066 0.1066 0.2266 0.2266 0.3804 0.3804 0.4212 0.4212 0.5468 0.5468 5.0113 5.0113 9.6579 9.6579 10.5059 10.5059 11.0253 11.0253 11.4051 11.4051 11.6192 11.6192 12.0186 12.0186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4223 0.0679 ( 12233 PWs) bands (ev): -21.9788 -21.9788 -21.9575 -21.9575 -20.3383 -20.3383 -19.6721 -19.6721 -19.5949 -19.5949 -19.5417 -19.5417 -19.4434 -19.4434 -19.3725 -19.3725 -18.0143 -18.0143 -16.4813 -16.4813 -16.4339 -16.4339 -14.3947 -14.3947 -6.8059 -6.8059 -3.4908 -3.4908 -2.9511 -2.9511 -2.5909 -2.5909 -2.3906 -2.3906 -1.8380 -1.8380 -1.6404 -1.6404 -0.7772 -0.7772 -0.5640 -0.5640 -0.4806 -0.4806 -0.3162 -0.3162 -0.2083 -0.2083 -0.1675 -0.1675 -0.1083 -0.1083 -0.0732 -0.0732 0.0730 0.0730 0.1301 0.1301 0.1679 0.1679 0.4308 0.4308 0.4518 0.4518 0.5506 0.5506 5.0991 5.0991 9.4659 9.4659 10.4550 10.4550 10.9126 10.9126 11.6326 11.6326 12.0162 12.0162 12.3764 12.3764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4223 0.2702 ( 12245 PWs) bands (ev): -21.9795 -21.9795 -21.9583 -21.9583 -20.3257 -20.3257 -19.6737 -19.6737 -19.5952 -19.5952 -19.5375 -19.5375 -19.4442 -19.4442 -19.3838 -19.3838 -18.0142 -18.0142 -16.4807 -16.4807 -16.4378 -16.4378 -14.3990 -14.3990 -6.7729 -6.7729 -3.5443 -3.5443 -2.8194 -2.8194 -2.6706 -2.6706 -2.4748 -2.4748 -1.8927 -1.8927 -1.5703 -1.5703 -0.7701 -0.7701 -0.6497 -0.6497 -0.4718 -0.4718 -0.2910 -0.2910 -0.2766 -0.2766 -0.1647 -0.1647 -0.0896 -0.0896 -0.0193 -0.0193 0.0822 0.0822 0.1084 0.1084 0.2333 0.2333 0.4447 0.4447 0.4937 0.4937 0.5304 0.5304 5.1255 5.1255 9.6116 9.6116 10.7123 10.7123 11.1376 11.1376 11.4569 11.4569 11.5849 11.5849 11.9586 11.9586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4223 0.4725 ( 12236 PWs) bands (ev): -21.9817 -21.9817 -21.9599 -21.9599 -20.3065 -20.3065 -19.6768 -19.6768 -19.5971 -19.5971 -19.5347 -19.5347 -19.4418 -19.4418 -19.3916 -19.3916 -18.0140 -18.0140 -16.4915 -16.4915 -16.4443 -16.4443 -14.3986 -14.3986 -6.7493 -6.7493 -3.5705 -3.5705 -2.9180 -2.9180 -2.6315 -2.6315 -2.4321 -2.4321 -1.8425 -1.8425 -1.5963 -1.5963 -0.7515 -0.7515 -0.6564 -0.6564 -0.4915 -0.4915 -0.3135 -0.3135 -0.2311 -0.2311 -0.0970 -0.0970 -0.0636 -0.0636 -0.0240 -0.0240 0.0604 0.0604 0.1485 0.1485 0.2104 0.2104 0.3991 0.3991 0.4503 0.4503 0.4998 0.4998 5.1511 5.1511 9.7420 9.7420 10.9402 10.9402 11.1782 11.1782 11.3468 11.3468 11.6577 11.6577 11.8015 11.8015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4223-0.3367 ( 12242 PWs) bands (ev): -21.9821 -21.9821 -21.9603 -21.9603 -20.3080 -20.3080 -19.6775 -19.6775 -19.5994 -19.5994 -19.5316 -19.5316 -19.4393 -19.4393 -19.3885 -19.3885 -18.0140 -18.0140 -16.4957 -16.4957 -16.4474 -16.4474 -14.3940 -14.3940 -6.7685 -6.7685 -3.5362 -3.5362 -3.0090 -3.0090 -2.5968 -2.5968 -2.3619 -2.3619 -1.9036 -1.9036 -1.4703 -1.4703 -0.7678 -0.7678 -0.6021 -0.6021 -0.4577 -0.4577 -0.3520 -0.3520 -0.2352 -0.2352 -0.0949 -0.0949 -0.0616 -0.0616 -0.0240 -0.0240 0.0514 0.0514 0.0816 0.0816 0.2418 0.2418 0.3646 0.3646 0.3942 0.3942 0.4850 0.4850 5.1394 5.1394 9.6890 9.6890 10.7145 10.7145 10.9607 10.9607 11.5929 11.5929 11.8757 11.8757 12.2553 12.2553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4223-0.1344 ( 12245 PWs) bands (ev): -21.9801 -21.9801 -21.9590 -21.9590 -20.3279 -20.3279 -19.6748 -19.6748 -19.5988 -19.5988 -19.5325 -19.5325 -19.4408 -19.4408 -19.3784 -19.3784 -18.0142 -18.0142 -16.4878 -16.4878 -16.4425 -16.4425 -14.3916 -14.3916 -6.8032 -6.8032 -3.4842 -3.4842 -3.0374 -3.0374 -2.5292 -2.5292 -2.3811 -2.3811 -1.8910 -1.8910 -1.5125 -1.5125 -0.7389 -0.7389 -0.5873 -0.5873 -0.4173 -0.4173 -0.3619 -0.3619 -0.2308 -0.2308 -0.1143 -0.1143 -0.1027 -0.1027 -0.0498 -0.0498 0.0136 0.0136 0.0874 0.0874 0.1870 0.1870 0.3884 0.3884 0.4545 0.4545 0.4884 0.4884 5.1069 5.1069 9.5421 9.5421 10.4684 10.4684 10.8749 10.8749 11.7380 11.7380 12.0383 12.0383 12.4236 12.4236 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3818-0.0226 ( 12253 PWs) bands (ev): -21.9791 -21.9791 -21.9576 -21.9576 -20.3392 -20.3392 -19.6727 -19.6727 -19.5964 -19.5964 -19.5396 -19.5396 -19.4416 -19.4416 -19.3713 -19.3713 -18.0143 -18.0143 -16.4831 -16.4831 -16.4346 -16.4346 -14.3939 -14.3939 -6.8273 -6.8273 -3.3940 -3.3940 -3.0071 -3.0071 -2.5119 -2.5119 -2.3515 -2.3515 -1.9148 -1.9148 -1.6846 -1.6846 -0.8369 -0.8369 -0.5762 -0.5762 -0.4817 -0.4817 -0.3893 -0.3893 -0.2182 -0.2182 -0.1736 -0.1736 -0.0662 -0.0662 -0.0196 -0.0196 0.0858 0.0858 0.1394 0.1394 0.2313 0.2313 0.4059 0.4059 0.4420 0.4420 0.5413 0.5413 5.1142 5.1142 9.5977 9.5977 10.5119 10.5119 10.9870 10.9870 11.3962 11.3962 11.6608 11.6608 12.2268 12.2268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3818 0.1797 ( 12232 PWs) bands (ev): -21.9800 -21.9800 -21.9588 -21.9588 -20.3275 -20.3275 -19.6746 -19.6746 -19.5981 -19.5981 -19.5335 -19.5335 -19.4412 -19.4412 -19.3804 -19.3804 -18.0142 -18.0142 -16.4842 -16.4842 -16.4413 -16.4413 -14.3954 -14.3954 -6.8065 -6.8065 -3.4308 -3.4308 -2.9683 -2.9683 -2.5566 -2.5566 -2.3164 -2.3164 -2.0518 -2.0518 -1.5743 -1.5743 -0.8405 -0.8405 -0.5970 -0.5970 -0.4658 -0.4658 -0.3243 -0.3243 -0.2260 -0.2260 -0.1244 -0.1244 -0.0918 -0.0918 -0.0461 -0.0461 0.0423 0.0423 0.1205 0.1205 0.2357 0.2357 0.4383 0.4383 0.4675 0.4675 0.5076 0.5076 5.1363 5.1363 9.7195 9.7195 10.7068 10.7068 11.1512 11.1512 11.2349 11.2349 11.5390 11.5390 11.8502 11.8502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3818 0.3820 ( 12242 PWs) bands (ev): -21.9821 -21.9821 -21.9603 -21.9603 -20.3080 -20.3080 -19.6775 -19.6775 -19.5994 -19.5994 -19.5313 -19.5313 -19.4393 -19.4393 -19.3887 -19.3887 -18.0140 -18.0140 -16.4956 -16.4956 -16.4475 -16.4475 -14.3940 -14.3940 -6.7685 -6.7685 -3.5421 -3.5421 -3.0029 -3.0029 -2.5950 -2.5950 -2.3329 -2.3329 -1.9494 -1.9494 -1.4692 -1.4692 -0.7710 -0.7710 -0.6014 -0.6014 -0.4476 -0.4476 -0.3122 -0.3122 -0.1799 -0.1799 -0.1141 -0.1141 -0.0795 -0.0795 -0.0585 -0.0585 0.0325 0.0325 0.0870 0.0870 0.1961 0.1961 0.3816 0.3816 0.4282 0.4282 0.4753 0.4753 5.1395 5.1395 9.6903 9.6903 10.7062 10.7062 10.9749 10.9749 11.5517 11.5517 11.9005 11.9005 12.2882 12.2882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3818-0.4272 ( 12243 PWs) bands (ev): -21.9822 -21.9822 -21.9605 -21.9605 -20.3083 -20.3083 -19.6777 -19.6777 -19.6000 -19.6000 -19.5304 -19.5304 -19.4394 -19.4394 -19.3873 -19.3873 -18.0140 -18.0140 -16.4975 -16.4975 -16.4485 -16.4485 -14.3917 -14.3917 -6.7665 -6.7665 -3.5572 -3.5572 -3.0695 -3.0695 -2.5732 -2.5732 -2.3816 -2.3816 -1.8279 -1.8279 -1.4177 -1.4177 -0.7081 -0.7081 -0.5999 -0.5999 -0.4754 -0.4754 -0.2860 -0.2860 -0.2208 -0.2208 -0.1267 -0.1267 -0.0871 -0.0871 -0.0593 -0.0593 0.0416 0.0416 0.0614 0.0614 0.2050 0.2050 0.3656 0.3656 0.3888 0.3888 0.4637 0.4637 5.1195 5.1195 9.5902 9.5902 10.6020 10.6020 10.8390 10.8390 11.8716 11.8716 12.1456 12.1456 12.6209 12.6209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3818-0.2249 ( 12245 PWs) bands (ev): -21.9801 -21.9801 -21.9590 -21.9590 -20.3279 -20.3279 -19.6749 -19.6749 -19.5989 -19.5989 -19.5319 -19.5319 -19.4412 -19.4412 -19.3784 -19.3784 -18.0142 -18.0142 -16.4878 -16.4878 -16.4425 -16.4425 -14.3916 -14.3916 -6.8032 -6.8032 -3.4836 -3.4836 -3.0410 -3.0410 -2.5248 -2.5248 -2.3872 -2.3872 -1.8929 -1.8929 -1.4890 -1.4890 -0.7268 -0.7268 -0.6164 -0.6164 -0.4313 -0.4313 -0.3834 -0.3834 -0.2077 -0.2077 -0.1658 -0.1658 -0.1072 -0.1072 -0.0144 -0.0144 0.0220 0.0220 0.1221 0.1221 0.2034 0.2034 0.3765 0.3765 0.4338 0.4338 0.4950 0.4950 5.1060 5.1060 9.5472 9.5472 10.4691 10.4691 10.8854 10.8854 11.7041 11.7041 11.9907 11.9907 12.4230 12.4230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1808 0.0000 ( 12267 PWs) bands (ev): -21.9771 -21.9771 -21.9569 -21.9569 -20.3624 -20.3624 -19.6703 -19.6703 -19.5959 -19.5959 -19.5305 -19.5305 -19.4446 -19.4446 -19.3618 -19.3618 -18.0145 -18.0145 -16.4732 -16.4732 -16.4333 -16.4333 -14.3972 -14.3972 -6.8437 -6.8437 -3.4020 -3.4020 -2.9736 -2.9736 -2.5341 -2.5341 -2.3100 -2.3100 -1.9090 -1.9090 -1.6723 -1.6723 -0.8746 -0.8746 -0.7016 -0.7016 -0.5041 -0.5041 -0.3067 -0.3067 -0.2358 -0.2358 -0.1116 -0.1116 -0.0158 -0.0158 0.0263 0.0263 0.0875 0.0875 0.1516 0.1516 0.2160 0.2160 0.3559 0.3559 0.4186 0.4186 0.5806 0.5806 4.9466 4.9466 9.7798 9.7798 10.4046 10.4046 11.0487 11.0487 11.2601 11.2601 11.5924 11.5924 11.9955 11.9955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1808 0.2023 ( 12250 PWs) bands (ev): -21.9781 -21.9781 -21.9579 -21.9579 -20.3497 -20.3497 -19.6722 -19.6722 -19.5977 -19.5977 -19.5274 -19.5274 -19.4441 -19.4441 -19.3697 -19.3697 -18.0144 -18.0144 -16.4769 -16.4769 -16.4387 -16.4387 -14.3950 -14.3950 -6.8285 -6.8285 -3.4210 -3.4210 -3.0205 -3.0205 -2.4980 -2.4980 -2.3906 -2.3906 -1.8562 -1.8562 -1.6296 -1.6296 -0.8105 -0.8105 -0.6712 -0.6712 -0.4612 -0.4612 -0.3029 -0.3029 -0.2815 -0.2815 -0.0984 -0.0984 -0.0440 -0.0440 -0.0004 -0.0004 0.0485 0.0485 0.1066 0.1066 0.2266 0.2266 0.3804 0.3804 0.4212 0.4212 0.5468 0.5468 5.0113 5.0113 9.6579 9.6579 10.5059 10.5059 11.0253 11.0253 11.4051 11.4051 11.6192 11.6192 12.0186 12.0186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1808 0.4046 ( 12245 PWs) bands (ev): -21.9801 -21.9801 -21.9590 -21.9590 -20.3279 -20.3279 -19.6749 -19.6749 -19.5989 -19.5989 -19.5319 -19.5319 -19.4411 -19.4411 -19.3784 -19.3784 -18.0142 -18.0142 -16.4878 -16.4878 -16.4425 -16.4425 -14.3916 -14.3916 -6.8032 -6.8032 -3.4835 -3.4835 -3.0410 -3.0410 -2.5248 -2.5248 -2.3872 -2.3872 -1.8929 -1.8929 -1.4890 -1.4890 -0.7268 -0.7268 -0.6164 -0.6164 -0.4313 -0.4313 -0.3834 -0.3834 -0.2077 -0.2077 -0.1658 -0.1658 -0.1072 -0.1072 -0.0144 -0.0144 0.0220 0.0220 0.1221 0.1221 0.2034 0.2034 0.3765 0.3765 0.4338 0.4338 0.4950 0.4950 5.1060 5.1060 9.5472 9.5472 10.4691 10.4691 10.8854 10.8854 11.7041 11.7041 11.9907 11.9907 12.4230 12.4231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1808-0.4046 ( 12245 PWs) bands (ev): -21.9801 -21.9801 -21.9590 -21.9590 -20.3279 -20.3279 -19.6748 -19.6748 -19.5988 -19.5988 -19.5325 -19.5325 -19.4408 -19.4408 -19.3784 -19.3784 -18.0142 -18.0142 -16.4878 -16.4878 -16.4425 -16.4425 -14.3916 -14.3916 -6.8032 -6.8032 -3.4842 -3.4842 -3.0374 -3.0374 -2.5292 -2.5292 -2.3811 -2.3811 -1.8910 -1.8910 -1.5124 -1.5124 -0.7389 -0.7389 -0.5873 -0.5873 -0.4174 -0.4174 -0.3619 -0.3619 -0.2308 -0.2308 -0.1143 -0.1143 -0.1027 -0.1027 -0.0498 -0.0498 0.0136 0.0136 0.0874 0.0874 0.1870 0.1870 0.3884 0.3884 0.4545 0.4545 0.4884 0.4884 5.1069 5.1069 9.5421 9.5421 10.4684 10.4684 10.8749 10.8749 11.7380 11.7380 12.0383 12.0383 12.4236 12.4236 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1808-0.2023 ( 12250 PWs) bands (ev): -21.9781 -21.9781 -21.9579 -21.9579 -20.3497 -20.3497 -19.6722 -19.6722 -19.5977 -19.5977 -19.5274 -19.5274 -19.4441 -19.4441 -19.3697 -19.3697 -18.0144 -18.0144 -16.4769 -16.4769 -16.4387 -16.4387 -14.3950 -14.3950 -6.8285 -6.8285 -3.4210 -3.4210 -3.0205 -3.0205 -2.4980 -2.4980 -2.3907 -2.3907 -1.8562 -1.8562 -1.6296 -1.6296 -0.8105 -0.8105 -0.6712 -0.6712 -0.4612 -0.4612 -0.3029 -0.3029 -0.2815 -0.2815 -0.0984 -0.0984 -0.0440 -0.0440 -0.0005 -0.0005 0.0485 0.0485 0.1066 0.1066 0.2266 0.2266 0.3804 0.3804 0.4212 0.4212 0.5468 0.5468 5.0113 5.0113 9.6579 9.6579 10.5059 10.5059 11.0253 11.0253 11.4051 11.4051 11.6192 11.6192 12.0186 12.0186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0404 0.0453 ( 12262 PWs) bands (ev): -21.9778 -21.9778 -21.9566 -21.9566 -20.3508 -20.3508 -19.6702 -19.6702 -19.5935 -19.5935 -19.5462 -19.5462 -19.4428 -19.4428 -19.3642 -19.3642 -18.0144 -18.0144 -16.4757 -16.4757 -16.4298 -16.4298 -14.3971 -14.3971 -6.8418 -6.8418 -3.3105 -3.3105 -2.9876 -2.9876 -2.4697 -2.4697 -2.3227 -2.3227 -2.0086 -2.0086 -1.8464 -1.8464 -0.8451 -0.8451 -0.5528 -0.5528 -0.3880 -0.3880 -0.3485 -0.3485 -0.3161 -0.3161 -0.2100 -0.2100 -0.1237 -0.1237 -0.0144 -0.0144 0.0833 0.0833 0.1818 0.1818 0.2370 0.2370 0.4221 0.4221 0.4872 0.4872 0.5816 0.5816 5.1129 5.1129 9.3728 9.3728 10.3145 10.3145 10.8815 10.8815 11.6118 11.6118 11.9345 11.9345 12.3937 12.3938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0404 0.2475 ( 12233 PWs) bands (ev): -21.9788 -21.9788 -21.9575 -21.9575 -20.3383 -20.3383 -19.6721 -19.6721 -19.5949 -19.5949 -19.5417 -19.5417 -19.4434 -19.4434 -19.3725 -19.3725 -18.0143 -18.0143 -16.4813 -16.4813 -16.4339 -16.4339 -14.3947 -14.3947 -6.8059 -6.8059 -3.4908 -3.4908 -2.9511 -2.9511 -2.5909 -2.5909 -2.3906 -2.3906 -1.8380 -1.8380 -1.6404 -1.6404 -0.7772 -0.7772 -0.5640 -0.5640 -0.4805 -0.4805 -0.3162 -0.3162 -0.2083 -0.2083 -0.1675 -0.1675 -0.1083 -0.1083 -0.0732 -0.0732 0.0730 0.0730 0.1301 0.1301 0.1679 0.1679 0.4308 0.4308 0.4518 0.4518 0.5506 0.5506 5.0991 5.0991 9.4659 9.4659 10.4550 10.4550 10.9126 10.9126 11.6326 11.6326 12.0162 12.0162 12.3764 12.3764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0404 0.4498 ( 12232 PWs) bands (ev): -21.9811 -21.9811 -21.9586 -21.9586 -20.3180 -20.3180 -19.6752 -19.6752 -19.5960 -19.5960 -19.5411 -19.5411 -19.4435 -19.4435 -19.3791 -19.3791 -18.0141 -18.0141 -16.4955 -16.4955 -16.4380 -16.4380 -14.3900 -14.3900 -6.7678 -6.7678 -3.6198 -3.6198 -3.0623 -3.0623 -2.6052 -2.6052 -2.3954 -2.3954 -1.7013 -1.7013 -1.3676 -1.3676 -0.7492 -0.7492 -0.6636 -0.6636 -0.4522 -0.4522 -0.2827 -0.2827 -0.2255 -0.2255 -0.1286 -0.1286 -0.0811 -0.0811 -0.0374 -0.0374 0.0026 0.0026 0.0710 0.0710 0.1556 0.1556 0.3540 0.3540 0.4196 0.4196 0.5225 0.5225 5.0897 5.0897 9.7415 9.7415 10.7369 10.7369 10.9326 10.9326 11.6059 11.6059 11.9632 11.9632 12.1199 12.1199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0404-0.3593 ( 12250 PWs) bands (ev): -21.9813 -21.9813 -21.9587 -21.9587 -20.3186 -20.3186 -19.6755 -19.6755 -19.5969 -19.5969 -19.5402 -19.5402 -19.4418 -19.4418 -19.3785 -19.3785 -18.0141 -18.0141 -16.4968 -16.4968 -16.4383 -16.4383 -14.3895 -14.3895 -6.7815 -6.7815 -3.5776 -3.5776 -3.0543 -3.0543 -2.6054 -2.6054 -2.3653 -2.3653 -1.7638 -1.7638 -1.3481 -1.3481 -0.8182 -0.8182 -0.6503 -0.6503 -0.4562 -0.4562 -0.3650 -0.3650 -0.1741 -0.1741 -0.1198 -0.1198 -0.0708 -0.0708 -0.0225 -0.0225 0.0344 0.0344 0.0692 0.0692 0.1718 0.1718 0.3436 0.3436 0.4157 0.4157 0.5181 0.5181 5.1008 5.1008 9.8350 9.8350 10.8745 10.8745 10.9278 10.9278 11.3767 11.3767 11.7323 11.7323 12.1637 12.1637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0404-0.1570 ( 12253 PWs) bands (ev): -21.9791 -21.9791 -21.9576 -21.9576 -20.3392 -20.3392 -19.6727 -19.6727 -19.5964 -19.5964 -19.5396 -19.5396 -19.4415 -19.4415 -19.3713 -19.3713 -18.0143 -18.0143 -16.4831 -16.4831 -16.4346 -16.4346 -14.3939 -14.3939 -6.8273 -6.8273 -3.3940 -3.3940 -3.0071 -3.0071 -2.5119 -2.5119 -2.3515 -2.3515 -1.9148 -1.9148 -1.6846 -1.6846 -0.8369 -0.8369 -0.5762 -0.5762 -0.4817 -0.4817 -0.3893 -0.3893 -0.2182 -0.2182 -0.1736 -0.1736 -0.0662 -0.0662 -0.0196 -0.0196 0.0858 0.0858 0.1394 0.1394 0.2313 0.2313 0.4060 0.4060 0.4420 0.4420 0.5413 0.5413 5.1142 5.1142 9.5977 9.5977 10.5119 10.5119 10.9870 10.9870 11.3962 11.3962 11.6608 11.6608 12.2268 12.2268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2415 0.0679 ( 12233 PWs) bands (ev): -21.9788 -21.9788 -21.9575 -21.9575 -20.3383 -20.3383 -19.6722 -19.6722 -19.5949 -19.5949 -19.5410 -19.5410 -19.4445 -19.4445 -19.3720 -19.3720 -18.0143 -18.0143 -16.4811 -16.4811 -16.4342 -16.4342 -14.3947 -14.3947 -6.8059 -6.8059 -3.4866 -3.4866 -2.9593 -2.9593 -2.5711 -2.5711 -2.4233 -2.4233 -1.8319 -1.8319 -1.6174 -1.6174 -0.7681 -0.7681 -0.5515 -0.5515 -0.5036 -0.5036 -0.3296 -0.3296 -0.2159 -0.2159 -0.1879 -0.1879 -0.1228 -0.1228 -0.0593 -0.0593 0.0774 0.0774 0.1137 0.1137 0.2211 0.2211 0.4049 0.4049 0.4635 0.4635 0.5554 0.5554 5.0984 5.0984 9.4737 9.4737 10.4313 10.4313 10.8890 10.8890 11.7084 11.7084 12.0390 12.0390 12.3330 12.3330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2415 0.2702 ( 12245 PWs) bands (ev): -21.9795 -21.9795 -21.9583 -21.9583 -20.3257 -20.3257 -19.6737 -19.6737 -19.5952 -19.5952 -19.5375 -19.5375 -19.4442 -19.4442 -19.3838 -19.3838 -18.0142 -18.0142 -16.4807 -16.4807 -16.4378 -16.4378 -14.3990 -14.3990 -6.7729 -6.7729 -3.5443 -3.5443 -2.8194 -2.8194 -2.6706 -2.6706 -2.4748 -2.4748 -1.8927 -1.8927 -1.5703 -1.5703 -0.7701 -0.7701 -0.6497 -0.6497 -0.4717 -0.4717 -0.2910 -0.2910 -0.2766 -0.2766 -0.1647 -0.1647 -0.0896 -0.0896 -0.0193 -0.0193 0.0822 0.0822 0.1083 0.1083 0.2333 0.2333 0.4447 0.4447 0.4937 0.4937 0.5304 0.5304 5.1255 5.1255 9.6116 9.6116 10.7123 10.7123 11.1376 11.1376 11.4569 11.4569 11.5849 11.5849 11.9586 11.9586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2415 0.4725 ( 12236 PWs) bands (ev): -21.9817 -21.9817 -21.9599 -21.9599 -20.3065 -20.3065 -19.6768 -19.6768 -19.5971 -19.5971 -19.5347 -19.5347 -19.4418 -19.4418 -19.3917 -19.3917 -18.0140 -18.0140 -16.4915 -16.4915 -16.4443 -16.4443 -14.3986 -14.3986 -6.7493 -6.7493 -3.5705 -3.5705 -2.9180 -2.9180 -2.6315 -2.6315 -2.4321 -2.4321 -1.8425 -1.8425 -1.5963 -1.5963 -0.7515 -0.7515 -0.6564 -0.6564 -0.4915 -0.4915 -0.3135 -0.3135 -0.2311 -0.2311 -0.0970 -0.0970 -0.0636 -0.0636 -0.0240 -0.0240 0.0604 0.0604 0.1485 0.1485 0.2104 0.2104 0.3991 0.3991 0.4503 0.4503 0.4998 0.4998 5.1511 5.1511 9.7420 9.7420 10.9402 10.9402 11.1782 11.1782 11.3468 11.3468 11.6577 11.6577 11.8015 11.8015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2415-0.3367 ( 12242 PWs) bands (ev): -21.9821 -21.9821 -21.9603 -21.9603 -20.3080 -20.3080 -19.6775 -19.6775 -19.5994 -19.5994 -19.5313 -19.5313 -19.4393 -19.4393 -19.3887 -19.3887 -18.0140 -18.0140 -16.4956 -16.4956 -16.4475 -16.4475 -14.3940 -14.3940 -6.7685 -6.7685 -3.5421 -3.5421 -3.0029 -3.0029 -2.5950 -2.5950 -2.3329 -2.3329 -1.9493 -1.9493 -1.4692 -1.4692 -0.7710 -0.7710 -0.6014 -0.6014 -0.4476 -0.4476 -0.3122 -0.3122 -0.1799 -0.1799 -0.1141 -0.1141 -0.0795 -0.0795 -0.0585 -0.0585 0.0325 0.0325 0.0870 0.0870 0.1961 0.1961 0.3816 0.3816 0.4282 0.4282 0.4753 0.4753 5.1395 5.1395 9.6903 9.6903 10.7062 10.7062 10.9749 10.9749 11.5517 11.5517 11.9005 11.9005 12.2882 12.2882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2415-0.1344 ( 12245 PWs) bands (ev): -21.9801 -21.9801 -21.9590 -21.9590 -20.3279 -20.3279 -19.6749 -19.6749 -19.5989 -19.5989 -19.5319 -19.5319 -19.4411 -19.4411 -19.3784 -19.3784 -18.0142 -18.0142 -16.4878 -16.4878 -16.4425 -16.4425 -14.3916 -14.3916 -6.8032 -6.8032 -3.4835 -3.4835 -3.0410 -3.0410 -2.5248 -2.5248 -2.3872 -2.3872 -1.8929 -1.8929 -1.4890 -1.4890 -0.7268 -0.7268 -0.6164 -0.6164 -0.4313 -0.4313 -0.3834 -0.3834 -0.2077 -0.2077 -0.1658 -0.1658 -0.1072 -0.1072 -0.0144 -0.0144 0.0221 0.0221 0.1221 0.1221 0.2034 0.2034 0.3765 0.3765 0.4338 0.4338 0.4950 0.4950 5.1060 5.1060 9.5472 9.5472 10.4691 10.4691 10.8854 10.8854 11.7041 11.7041 11.9907 11.9907 12.4230 12.4230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4425 0.0905 ( 12232 PWs) bands (ev): -21.9811 -21.9811 -21.9586 -21.9586 -20.3180 -20.3180 -19.6752 -19.6752 -19.5960 -19.5960 -19.5411 -19.5411 -19.4435 -19.4435 -19.3791 -19.3791 -18.0141 -18.0141 -16.4955 -16.4955 -16.4379 -16.4379 -14.3900 -14.3900 -6.7678 -6.7678 -3.6198 -3.6198 -3.0623 -3.0623 -2.6052 -2.6052 -2.3954 -2.3954 -1.7013 -1.7013 -1.3676 -1.3676 -0.7492 -0.7492 -0.6636 -0.6636 -0.4522 -0.4522 -0.2827 -0.2827 -0.2255 -0.2255 -0.1286 -0.1286 -0.0811 -0.0811 -0.0374 -0.0374 0.0027 0.0027 0.0710 0.0710 0.1557 0.1557 0.3540 0.3540 0.4196 0.4196 0.5225 0.5225 5.0897 5.0897 9.7415 9.7415 10.7369 10.7369 10.9326 10.9326 11.6059 11.6059 11.9632 11.9632 12.1199 12.1199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4425 0.2928 ( 12236 PWs) bands (ev): -21.9817 -21.9817 -21.9599 -21.9599 -20.3065 -20.3065 -19.6768 -19.6768 -19.5971 -19.5971 -19.5347 -19.5347 -19.4418 -19.4418 -19.3916 -19.3916 -18.0140 -18.0140 -16.4915 -16.4915 -16.4443 -16.4443 -14.3986 -14.3986 -6.7493 -6.7493 -3.5705 -3.5705 -2.9180 -2.9180 -2.6315 -2.6315 -2.4321 -2.4321 -1.8426 -1.8426 -1.5963 -1.5963 -0.7515 -0.7515 -0.6564 -0.6564 -0.4915 -0.4915 -0.3135 -0.3135 -0.2311 -0.2311 -0.0970 -0.0970 -0.0637 -0.0637 -0.0240 -0.0240 0.0604 0.0604 0.1485 0.1485 0.2104 0.2104 0.3991 0.3991 0.4503 0.4503 0.4998 0.4998 5.1511 5.1511 9.7420 9.7420 10.9402 10.9402 11.1782 11.1782 11.3468 11.3468 11.6577 11.6577 11.8015 11.8015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4425 0.4951 ( 12219 PWs) bands (ev): -21.9836 -21.9836 -21.9620 -21.9620 -20.2888 -20.2888 -19.6798 -19.6798 -19.5992 -19.5992 -19.5283 -19.5283 -19.4364 -19.4364 -19.4034 -19.4034 -18.0139 -18.0139 -16.4956 -16.4956 -16.4542 -16.4542 -14.4057 -14.4057 -6.7366 -6.7366 -3.4674 -3.4674 -2.8583 -2.8583 -2.4890 -2.4890 -2.4803 -2.4803 -2.0151 -2.0151 -1.8913 -1.8913 -0.6479 -0.6479 -0.6165 -0.6165 -0.5545 -0.5545 -0.2751 -0.2751 -0.2615 -0.2615 -0.1059 -0.1059 -0.0299 -0.0299 -0.0160 -0.0160 0.0143 0.0143 0.2210 0.2210 0.2914 0.2914 0.3472 0.3472 0.4463 0.4463 0.5176 0.5176 5.2190 5.2190 9.5466 9.5466 10.7028 10.7028 10.9701 10.9701 11.7288 11.7288 12.1255 12.1255 12.3415 12.3415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4425-0.3141 ( 12231 PWs) bands (ev): -21.9839 -21.9839 -21.9623 -21.9623 -20.2900 -20.2900 -19.6803 -19.6803 -19.6009 -19.6009 -19.5258 -19.5258 -19.4347 -19.4347 -19.4008 -19.4008 -18.0139 -18.0139 -16.4988 -16.4988 -16.4574 -16.4574 -14.4014 -14.4014 -6.7473 -6.7473 -3.4608 -3.4608 -2.9763 -2.9763 -2.5108 -2.5108 -2.2974 -2.2974 -2.1206 -2.1206 -1.7561 -1.7561 -0.6755 -0.6755 -0.5916 -0.5916 -0.4331 -0.4331 -0.3277 -0.3277 -0.2192 -0.2192 -0.1610 -0.1610 -0.0298 -0.0298 -0.0116 -0.0116 0.0432 0.0432 0.1682 0.1682 0.2778 0.2778 0.3171 0.3171 0.4124 0.4124 0.4734 0.4734 5.1996 5.1996 9.4673 9.4673 10.5840 10.5840 10.8419 10.8419 11.9965 11.9965 12.5067 12.5067 12.6929 12.6929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4425-0.1118 ( 12243 PWs) bands (ev): -21.9822 -21.9822 -21.9605 -21.9605 -20.3083 -20.3083 -19.6777 -19.6777 -19.6000 -19.6000 -19.5304 -19.5304 -19.4394 -19.4394 -19.3873 -19.3873 -18.0140 -18.0140 -16.4975 -16.4975 -16.4485 -16.4485 -14.3917 -14.3917 -6.7665 -6.7665 -3.5572 -3.5572 -3.0695 -3.0695 -2.5732 -2.5732 -2.3816 -2.3816 -1.8279 -1.8279 -1.4177 -1.4177 -0.7081 -0.7081 -0.5999 -0.5999 -0.4754 -0.4754 -0.2860 -0.2860 -0.2208 -0.2208 -0.1267 -0.1267 -0.0871 -0.0871 -0.0594 -0.0594 0.0416 0.0416 0.0614 0.0614 0.2050 0.2050 0.3656 0.3656 0.3888 0.3888 0.4637 0.4637 5.1195 5.1195 9.5902 9.5902 10.6020 10.6020 10.8390 10.8390 11.8716 11.8716 12.1456 12.1456 12.6208 12.6209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3616 0.0000 ( 12250 PWs) bands (ev): -21.9813 -21.9813 -21.9587 -21.9587 -20.3186 -20.3186 -19.6755 -19.6755 -19.5969 -19.5969 -19.5402 -19.5402 -19.4418 -19.4418 -19.3785 -19.3785 -18.0141 -18.0141 -16.4968 -16.4968 -16.4382 -16.4382 -14.3895 -14.3895 -6.7815 -6.7815 -3.5776 -3.5776 -3.0543 -3.0543 -2.6053 -2.6053 -2.3653 -2.3653 -1.7638 -1.7638 -1.3481 -1.3481 -0.8182 -0.8182 -0.6502 -0.6502 -0.4562 -0.4562 -0.3650 -0.3650 -0.1741 -0.1741 -0.1198 -0.1198 -0.0708 -0.0708 -0.0225 -0.0225 0.0344 0.0344 0.0692 0.0692 0.1718 0.1718 0.3436 0.3436 0.4157 0.4157 0.5181 0.5181 5.1008 5.1008 9.8350 9.8350 10.8745 10.8745 10.9278 10.9278 11.3767 11.3767 11.7323 11.7323 12.1637 12.1637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3616 0.2023 ( 12242 PWs) bands (ev): -21.9821 -21.9821 -21.9603 -21.9603 -20.3080 -20.3080 -19.6775 -19.6775 -19.5994 -19.5994 -19.5316 -19.5316 -19.4393 -19.4393 -19.3885 -19.3885 -18.0140 -18.0140 -16.4957 -16.4957 -16.4474 -16.4474 -14.3940 -14.3940 -6.7685 -6.7685 -3.5362 -3.5362 -3.0090 -3.0090 -2.5968 -2.5968 -2.3619 -2.3619 -1.9036 -1.9036 -1.4703 -1.4703 -0.7678 -0.7678 -0.6021 -0.6021 -0.4577 -0.4577 -0.3520 -0.3520 -0.2352 -0.2352 -0.0949 -0.0949 -0.0616 -0.0616 -0.0241 -0.0241 0.0514 0.0514 0.0816 0.0816 0.2417 0.2417 0.3646 0.3646 0.3942 0.3942 0.4850 0.4850 5.1394 5.1394 9.6890 9.6890 10.7145 10.7145 10.9607 10.9607 11.5929 11.5929 11.8757 11.8757 12.2553 12.2553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3616 0.4046 ( 12231 PWs) bands (ev): -21.9839 -21.9839 -21.9623 -21.9623 -20.2900 -20.2900 -19.6803 -19.6803 -19.6009 -19.6009 -19.5258 -19.5258 -19.4347 -19.4347 -19.4008 -19.4008 -18.0139 -18.0139 -16.4988 -16.4988 -16.4574 -16.4574 -14.4014 -14.4014 -6.7473 -6.7473 -3.4608 -3.4608 -2.9763 -2.9763 -2.5108 -2.5108 -2.2974 -2.2974 -2.1206 -2.1206 -1.7561 -1.7561 -0.6755 -0.6755 -0.5916 -0.5916 -0.4331 -0.4331 -0.3277 -0.3277 -0.2192 -0.2192 -0.1610 -0.1610 -0.0298 -0.0298 -0.0116 -0.0116 0.0432 0.0432 0.1682 0.1682 0.2778 0.2778 0.3171 0.3171 0.4124 0.4124 0.4734 0.4734 5.1996 5.1996 9.4673 9.4673 10.5840 10.5840 10.8419 10.8419 11.9965 11.9965 12.5067 12.5067 12.6929 12.6929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3616-0.4046 ( 12231 PWs) bands (ev): -21.9839 -21.9839 -21.9623 -21.9623 -20.2900 -20.2900 -19.6803 -19.6803 -19.6009 -19.6009 -19.5258 -19.5258 -19.4347 -19.4347 -19.4008 -19.4008 -18.0139 -18.0139 -16.4988 -16.4988 -16.4574 -16.4574 -14.4014 -14.4014 -6.7473 -6.7473 -3.4608 -3.4608 -2.9763 -2.9763 -2.5108 -2.5108 -2.2974 -2.2974 -2.1206 -2.1206 -1.7561 -1.7561 -0.6755 -0.6755 -0.5916 -0.5916 -0.4331 -0.4331 -0.3277 -0.3277 -0.2192 -0.2192 -0.1610 -0.1610 -0.0298 -0.0298 -0.0116 -0.0116 0.0432 0.0432 0.1682 0.1682 0.2778 0.2778 0.3171 0.3171 0.4124 0.4124 0.4734 0.4734 5.1996 5.1996 9.4673 9.4673 10.5840 10.5840 10.8419 10.8419 11.9965 11.9965 12.5067 12.5067 12.6929 12.6929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3616-0.2023 ( 12242 PWs) bands (ev): -21.9821 -21.9821 -21.9603 -21.9603 -20.3080 -20.3080 -19.6775 -19.6775 -19.5994 -19.5994 -19.5313 -19.5313 -19.4393 -19.4393 -19.3887 -19.3887 -18.0140 -18.0140 -16.4956 -16.4956 -16.4475 -16.4475 -14.3940 -14.3940 -6.7685 -6.7685 -3.5421 -3.5421 -3.0029 -3.0029 -2.5950 -2.5950 -2.3329 -2.3329 -1.9494 -1.9494 -1.4692 -1.4692 -0.7710 -0.7710 -0.6014 -0.6014 -0.4476 -0.4476 -0.3122 -0.3122 -0.1799 -0.1799 -0.1141 -0.1141 -0.0795 -0.0795 -0.0585 -0.0585 0.0325 0.0325 0.0870 0.0870 0.1961 0.1961 0.3815 0.3815 0.4283 0.4283 0.4753 0.4753 5.1395 5.1395 9.6903 9.6903 10.7062 10.7062 10.9749 10.9749 11.5517 11.5517 11.9005 11.9005 12.2882 12.2882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1606 0.0226 ( 12253 PWs) bands (ev): -21.9791 -21.9791 -21.9577 -21.9577 -20.3392 -20.3392 -19.6726 -19.6726 -19.5963 -19.5963 -19.5396 -19.5396 -19.4421 -19.4421 -19.3708 -19.3708 -18.0143 -18.0143 -16.4828 -16.4828 -16.4349 -16.4349 -14.3939 -14.3939 -6.8273 -6.8273 -3.3929 -3.3929 -3.0083 -3.0083 -2.4928 -2.4928 -2.3624 -2.3624 -1.9410 -1.9410 -1.6759 -1.6759 -0.8398 -0.8398 -0.5663 -0.5663 -0.4574 -0.4574 -0.3860 -0.3860 -0.2241 -0.2241 -0.1363 -0.1363 -0.1006 -0.1006 -0.0013 -0.0013 0.0649 0.0649 0.1403 0.1403 0.1766 0.1766 0.4014 0.4014 0.4805 0.4805 0.5416 0.5416 5.1152 5.1152 9.5880 9.5880 10.5050 10.5050 10.9473 10.9473 11.4457 11.4457 11.7567 11.7567 12.2516 12.2516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1606 0.2249 ( 12245 PWs) bands (ev): -21.9801 -21.9801 -21.9590 -21.9590 -20.3279 -20.3279 -19.6748 -19.6748 -19.5988 -19.5988 -19.5325 -19.5325 -19.4408 -19.4408 -19.3784 -19.3784 -18.0142 -18.0142 -16.4878 -16.4878 -16.4425 -16.4425 -14.3916 -14.3916 -6.8032 -6.8032 -3.4842 -3.4842 -3.0374 -3.0374 -2.5292 -2.5292 -2.3811 -2.3811 -1.8910 -1.8910 -1.5125 -1.5125 -0.7389 -0.7389 -0.5873 -0.5873 -0.4174 -0.4174 -0.3619 -0.3619 -0.2308 -0.2308 -0.1143 -0.1143 -0.1027 -0.1027 -0.0498 -0.0498 0.0136 0.0136 0.0874 0.0874 0.1870 0.1870 0.3884 0.3884 0.4545 0.4545 0.4884 0.4884 5.1069 5.1069 9.5421 9.5421 10.4684 10.4684 10.8749 10.8749 11.7380 11.7380 12.0383 12.0383 12.4236 12.4236 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1606 0.4272 ( 12243 PWs) bands (ev): -21.9822 -21.9822 -21.9605 -21.9605 -20.3083 -20.3083 -19.6777 -19.6777 -19.6000 -19.6000 -19.5304 -19.5304 -19.4394 -19.4394 -19.3873 -19.3873 -18.0140 -18.0140 -16.4975 -16.4975 -16.4485 -16.4485 -14.3917 -14.3917 -6.7665 -6.7665 -3.5572 -3.5572 -3.0695 -3.0695 -2.5732 -2.5732 -2.3816 -2.3816 -1.8279 -1.8279 -1.4177 -1.4177 -0.7081 -0.7081 -0.5999 -0.5999 -0.4754 -0.4754 -0.2860 -0.2860 -0.2208 -0.2208 -0.1267 -0.1267 -0.0871 -0.0871 -0.0593 -0.0593 0.0416 0.0416 0.0614 0.0614 0.2050 0.2050 0.3656 0.3656 0.3888 0.3888 0.4637 0.4637 5.1195 5.1195 9.5902 9.5902 10.6020 10.6020 10.8390 10.8390 11.8716 11.8716 12.1456 12.1456 12.6208 12.6209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1606-0.3820 ( 12242 PWs) bands (ev): -21.9821 -21.9821 -21.9603 -21.9603 -20.3080 -20.3080 -19.6775 -19.6775 -19.5994 -19.5994 -19.5317 -19.5317 -19.4392 -19.4392 -19.3885 -19.3885 -18.0140 -18.0140 -16.4957 -16.4957 -16.4474 -16.4474 -14.3940 -14.3940 -6.7685 -6.7685 -3.5362 -3.5362 -3.0090 -3.0090 -2.5968 -2.5968 -2.3619 -2.3619 -1.9036 -1.9036 -1.4703 -1.4703 -0.7678 -0.7678 -0.6021 -0.6021 -0.4577 -0.4577 -0.3520 -0.3520 -0.2352 -0.2352 -0.0949 -0.0949 -0.0615 -0.0615 -0.0241 -0.0241 0.0514 0.0514 0.0816 0.0816 0.2418 0.2418 0.3646 0.3646 0.3942 0.3942 0.4850 0.4850 5.1394 5.1394 9.6890 9.6890 10.7145 10.7145 10.9607 10.9607 11.5929 11.5929 11.8757 11.8757 12.2553 12.2553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1606-0.1797 ( 12232 PWs) bands (ev): -21.9800 -21.9800 -21.9588 -21.9588 -20.3275 -20.3275 -19.6746 -19.6746 -19.5981 -19.5981 -19.5335 -19.5335 -19.4411 -19.4411 -19.3804 -19.3804 -18.0142 -18.0142 -16.4842 -16.4842 -16.4413 -16.4413 -14.3954 -14.3954 -6.8065 -6.8065 -3.4308 -3.4308 -2.9683 -2.9683 -2.5566 -2.5566 -2.3164 -2.3164 -2.0518 -2.0518 -1.5743 -1.5743 -0.8405 -0.8405 -0.5970 -0.5970 -0.4658 -0.4658 -0.3243 -0.3243 -0.2260 -0.2260 -0.1244 -0.1244 -0.0918 -0.0918 -0.0461 -0.0461 0.0423 0.0423 0.1205 0.1205 0.2357 0.2357 0.4383 0.4383 0.4676 0.4676 0.5075 0.5075 5.1363 5.1363 9.7195 9.7195 10.7068 10.7068 11.1512 11.1512 11.2349 11.2349 11.5390 11.5390 11.8502 11.8502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.0373 ev ! total energy = -486.76179917 Ry Harris-Foulkes estimate = -486.76179917 Ry estimated scf accuracy < 4.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -311.18622309 Ry hartree contribution = 190.31178598 Ry xc contribution = -96.46378236 Ry ewald contribution = -269.42357970 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsBiF6.save init_run : 6.04s CPU 6.22s WALL ( 1 calls) electrons : 207.02s CPU 209.52s WALL ( 1 calls) Called by init_run: wfcinit : 5.34s CPU 5.42s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 181.70s CPU 183.25s WALL ( 9 calls) sum_band : 23.58s CPU 24.13s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.07s WALL ( 10 calls) newd : 1.70s CPU 2.12s WALL ( 10 calls) mix_rho : 0.07s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.93s CPU 0.91s WALL ( 1197 calls) cegterg : 170.95s CPU 172.28s WALL ( 567 calls) Called by sum_band: sum_band:bec : 1.21s CPU 1.20s WALL ( 567 calls) addusdens : 0.60s CPU 0.93s WALL ( 9 calls) Called by *egterg: h_psi : 114.28s CPU 115.25s WALL ( 2590 calls) s_psi : 5.67s CPU 5.61s WALL ( 2590 calls) g_psi : 0.40s CPU 0.35s WALL ( 1960 calls) cdiaghg : 29.03s CPU 29.30s WALL ( 2527 calls) cegterg:over : 8.86s CPU 8.95s WALL ( 1960 calls) cegterg:upda : 7.67s CPU 7.70s WALL ( 1960 calls) cegterg:last : 2.52s CPU 2.50s WALL ( 567 calls) cdiaghg:chol : 1.80s CPU 1.73s WALL ( 2527 calls) cdiaghg:inve : 1.18s CPU 1.21s WALL ( 2527 calls) cdiaghg:para : 2.08s CPU 2.17s WALL ( 5054 calls) Called by h_psi: h_psi:vloc : 98.37s CPU 99.33s WALL ( 2590 calls) h_psi:vnl : 15.37s CPU 15.40s WALL ( 2590 calls) add_vuspsi : 8.11s CPU 8.21s WALL ( 2590 calls) General routines calbec : 9.61s CPU 9.58s WALL ( 3157 calls) fft : 0.12s CPU 0.16s WALL ( 294 calls) ffts : 0.02s CPU 0.03s WALL ( 76 calls) fftw : 109.07s CPU 110.09s WALL ( 608892 calls) interpolate : 0.05s CPU 0.06s WALL ( 76 calls) Parallel routines fft_scatter : 37.18s CPU 37.52s WALL ( 609262 calls) PWSCF : 3m43.38s CPU 3m49.41s WALL This run was terminated on: 14:27:39 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=