Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:15:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 69 42 12 2491 1197 181 Max 70 43 13 2493 1217 183 Sum 4997 3089 875 179423 87061 13143 bravais-lattice index = 14 lattice parameter (alat) = 13.9551 a.u. unit-cell volume = 1822.8710 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 126.00 number of Kohn-Sham states= 152 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.955139 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.594301 celldm(5)= -0.487429 celldm(6)= 0.081730 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.081730 0.996655 0.000000 ) a(3) = ( -0.487429 -0.556325 0.672990 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.082004 0.656485 ) b(2) = ( 0.000000 1.003357 0.829421 ) b(3) = ( 0.000000 0.000000 1.485906 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 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. # 3 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) Fe 8.00 55.84500 Fe( 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= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2971811), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5943623), wk = 0.0250000 k( 4) = ( 0.0000000 0.2508392 0.2073552), wk = 0.0250000 k( 5) = ( 0.0000000 0.2508392 0.5045364), wk = 0.0250000 k( 6) = ( 0.0000000 0.2508392 0.8017175), wk = 0.0250000 k( 7) = ( 0.0000000 0.2508392 -0.3870071), wk = 0.0250000 k( 8) = ( 0.0000000 0.2508392 -0.0898259), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5016784 -0.4147104), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5016784 -0.1175293), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5016784 0.1796518), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0205011 0.1641212), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0205011 0.4613023), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0205011 0.7584835), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0205011 -0.4302411), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0205011 -0.1330599), wk = 0.0250000 k( 17) = ( 0.2500000 0.2303381 0.3714764), wk = 0.0250000 k( 18) = ( 0.2500000 0.2303381 0.6686576), wk = 0.0250000 k( 19) = ( 0.2500000 0.2303381 0.9658387), wk = 0.0250000 k( 20) = ( 0.2500000 0.2303381 -0.2228859), wk = 0.0250000 k( 21) = ( 0.2500000 0.2303381 0.0742953), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5221795 -0.2505892), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5221795 0.0465919), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5221795 0.3437730), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5221795 -0.8449515), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5221795 -0.5477704), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2713403 -0.0432340), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2713403 0.2539471), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2713403 0.5511283), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2713403 -0.6375963), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2713403 -0.3404152), wk = 0.0250000 k( 32) = ( -0.5000000 0.0410022 -0.3282424), wk = 0.0125000 k( 33) = ( -0.5000000 0.0410022 -0.0310613), wk = 0.0250000 k( 34) = ( -0.5000000 0.0410022 0.2661199), wk = 0.0250000 k( 35) = ( -0.5000000 0.2918414 -0.1208872), wk = 0.0250000 k( 36) = ( -0.5000000 0.2918414 0.1762940), wk = 0.0250000 k( 37) = ( -0.5000000 0.2918414 0.4734751), wk = 0.0250000 k( 38) = ( -0.5000000 0.2918414 -0.7152495), wk = 0.0250000 k( 39) = ( -0.5000000 0.2918414 -0.4180683), wk = 0.0250000 k( 40) = ( -0.5000000 -0.4606761 -0.7429528), wk = 0.0125000 k( 41) = ( -0.5000000 -0.4606761 -0.4457717), wk = 0.0250000 k( 42) = ( -0.5000000 -0.4606761 -0.1485906), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 179423 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 87061 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 310, 152) NL pseudopotentials 0.79 Mb ( 155, 332) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2492) G-vector shells 0.02 Mb ( 2356) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.88 Mb ( 310, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 1.54 Mb ( 332, 2, 152) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 125.99786, renormalised to 126.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 12.6 secs per-process dynamical memory: 83.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 37.7 secs total energy = -847.11189938 Ry Harris-Foulkes estimate = -862.22559981 Ry estimated scf accuracy < 17.71274000 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 83.2 secs total energy = -856.76881465 Ry Harris-Foulkes estimate = -911.92873030 Ry estimated scf accuracy < 197.30232754 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 132.6 secs total energy = -860.89221429 Ry Harris-Foulkes estimate = -864.38399731 Ry estimated scf accuracy < 38.13576594 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 155.3 secs total energy = -859.09381833 Ry Harris-Foulkes estimate = -862.67520811 Ry estimated scf accuracy < 49.17674395 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 total cpu time spent up to now is 179.7 secs total energy = -860.00483080 Ry Harris-Foulkes estimate = -861.02165661 Ry estimated scf accuracy < 7.78245167 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-03, avg # of iterations = 1.1 total cpu time spent up to now is 203.1 secs total energy = -860.20098648 Ry Harris-Foulkes estimate = -861.45109165 Ry estimated scf accuracy < 29.71852958 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-03, avg # of iterations = 1.1 total cpu time spent up to now is 226.1 secs total energy = -860.43752588 Ry Harris-Foulkes estimate = -860.76636175 Ry estimated scf accuracy < 15.54180536 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-03, avg # of iterations = 1.0 total cpu time spent up to now is 248.9 secs total energy = -860.48129135 Ry Harris-Foulkes estimate = -860.64462938 Ry estimated scf accuracy < 8.49953852 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-03, avg # of iterations = 1.1 total cpu time spent up to now is 271.9 secs total energy = -860.57305031 Ry Harris-Foulkes estimate = -860.60595907 Ry estimated scf accuracy < 0.51985480 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 1.4 total cpu time spent up to now is 295.8 secs total energy = -860.68965280 Ry Harris-Foulkes estimate = -860.62835285 Ry estimated scf accuracy < 2.45695112 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 1.0 total cpu time spent up to now is 320.3 secs total energy = -860.29412716 Ry Harris-Foulkes estimate = -860.78666234 Ry estimated scf accuracy < 8.58172585 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 1.0 total cpu time spent up to now is 343.3 secs total energy = -860.56416785 Ry Harris-Foulkes estimate = -860.62051053 Ry estimated scf accuracy < 1.75211298 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 1.0 total cpu time spent up to now is 366.2 secs total energy = -860.57857919 Ry Harris-Foulkes estimate = -860.58524290 Ry estimated scf accuracy < 0.31397618 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 1.0 total cpu time spent up to now is 389.3 secs total energy = -860.57095579 Ry Harris-Foulkes estimate = -860.58163602 Ry estimated scf accuracy < 0.30955021 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 412.2 secs total energy = -860.57351480 Ry Harris-Foulkes estimate = -860.58165224 Ry estimated scf accuracy < 0.40665460 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 435.2 secs total energy = -860.57541305 Ry Harris-Foulkes estimate = -860.57693946 Ry estimated scf accuracy < 0.05317713 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-05, avg # of iterations = 1.0 total cpu time spent up to now is 459.6 secs total energy = -860.57136188 Ry Harris-Foulkes estimate = -860.57837387 Ry estimated scf accuracy < 0.16247415 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-05, avg # of iterations = 1.0 total cpu time spent up to now is 482.6 secs total energy = -860.56798679 Ry Harris-Foulkes estimate = -860.58186966 Ry estimated scf accuracy < 0.70877588 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-05, avg # of iterations = 1.0 total cpu time spent up to now is 505.7 secs total energy = -860.56840588 Ry Harris-Foulkes estimate = -860.57660021 Ry estimated scf accuracy < 0.16137646 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-05, avg # of iterations = 1.0 total cpu time spent up to now is 528.7 secs total energy = -860.52667382 Ry Harris-Foulkes estimate = -860.61599260 Ry estimated scf accuracy < 4.47617775 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-05, avg # of iterations = 1.0 total cpu time spent up to now is 551.8 secs total energy = -860.57524304 Ry Harris-Foulkes estimate = -860.57589119 Ry estimated scf accuracy < 0.02999991 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 1.0 total cpu time spent up to now is 576.4 secs total energy = -860.57498966 Ry Harris-Foulkes estimate = -860.57593345 Ry estimated scf accuracy < 0.02091608 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 1.0 total cpu time spent up to now is 599.7 secs total energy = -860.57539450 Ry Harris-Foulkes estimate = -860.57556053 Ry estimated scf accuracy < 0.01025202 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-06, avg # of iterations = 1.0 total cpu time spent up to now is 622.6 secs total energy = -860.57536469 Ry Harris-Foulkes estimate = -860.57545764 Ry estimated scf accuracy < 0.00562165 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-06, avg # of iterations = 1.0 total cpu time spent up to now is 645.5 secs total energy = -860.57537585 Ry Harris-Foulkes estimate = -860.57539914 Ry estimated scf accuracy < 0.00143336 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 1.0 total cpu time spent up to now is 668.2 secs total energy = -860.57536478 Ry Harris-Foulkes estimate = -860.57538796 Ry estimated scf accuracy < 0.00112243 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-07, avg # of iterations = 1.0 total cpu time spent up to now is 690.9 secs total energy = -860.57536430 Ry Harris-Foulkes estimate = -860.57537528 Ry estimated scf accuracy < 0.00018973 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 1.0 total cpu time spent up to now is 715.3 secs total energy = -860.57533647 Ry Harris-Foulkes estimate = -860.57540117 Ry estimated scf accuracy < 0.00188226 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 1.0 total cpu time spent up to now is 738.1 secs total energy = -860.57531791 Ry Harris-Foulkes estimate = -860.57542506 Ry estimated scf accuracy < 0.00611415 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 1.0 total cpu time spent up to now is 761.0 secs total energy = -860.57534465 Ry Harris-Foulkes estimate = -860.57539612 Ry estimated scf accuracy < 0.00175313 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 1.0 total cpu time spent up to now is 784.2 secs total energy = -860.57536450 Ry Harris-Foulkes estimate = -860.57537977 Ry estimated scf accuracy < 0.00051704 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 1.0 total cpu time spent up to now is 807.0 secs total energy = -860.57536966 Ry Harris-Foulkes estimate = -860.57537240 Ry estimated scf accuracy < 0.00001633 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 1.3 total cpu time spent up to now is 830.1 secs total energy = -860.57536331 Ry Harris-Foulkes estimate = -860.57538095 Ry estimated scf accuracy < 0.00042799 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 1.0 total cpu time spent up to now is 854.8 secs total energy = -860.57537180 Ry Harris-Foulkes estimate = -860.57537225 Ry estimated scf accuracy < 0.00000247 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 3.0 total cpu time spent up to now is 882.9 secs total energy = -860.57537212 Ry Harris-Foulkes estimate = -860.57537217 Ry estimated scf accuracy < 0.00000130 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 1.2 total cpu time spent up to now is 906.2 secs total energy = -860.57537215 Ry Harris-Foulkes estimate = -860.57537217 Ry estimated scf accuracy < 0.00000012 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-11, avg # of iterations = 3.1 total cpu time spent up to now is 935.2 secs total energy = -860.57537216 Ry Harris-Foulkes estimate = -860.57537218 Ry estimated scf accuracy < 0.00000021 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-11, avg # of iterations = 1.0 total cpu time spent up to now is 958.1 secs total energy = -860.57537215 Ry Harris-Foulkes estimate = -860.57537219 Ry estimated scf accuracy < 0.00000158 Ry iteration # 39 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-11, avg # of iterations = 1.0 total cpu time spent up to now is 982.3 secs total energy = -860.57537216 Ry Harris-Foulkes estimate = -860.57537218 Ry estimated scf accuracy < 0.00000110 Ry iteration # 40 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1005.5 secs total energy = -860.57537217 Ry Harris-Foulkes estimate = -860.57537218 Ry estimated scf accuracy < 0.00000037 Ry iteration # 41 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1028.3 secs total energy = -860.57537217 Ry Harris-Foulkes estimate = -860.57537218 Ry estimated scf accuracy < 0.00000061 Ry iteration # 42 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1051.0 secs total energy = -860.57537217 Ry Harris-Foulkes estimate = -860.57537218 Ry estimated scf accuracy < 0.00000008 Ry iteration # 43 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1073.9 secs total energy = -860.57537217 Ry Harris-Foulkes estimate = -860.57537218 Ry estimated scf accuracy < 0.00000007 Ry iteration # 44 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1097.1 secs total energy = -860.57537217 Ry Harris-Foulkes estimate = -860.57537217 Ry estimated scf accuracy < 0.00000001 Ry iteration # 45 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1121.5 secs total energy = -860.57537217 Ry Harris-Foulkes estimate = -860.57537217 Ry estimated scf accuracy < 0.00000001 Ry iteration # 46 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1144.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10859 PWs) bands (ev): -22.3940 -22.3940 -21.9996 -21.9996 -21.9750 -21.9750 -21.8836 -21.8836 -21.8769 -21.8769 -21.8279 -21.8279 -21.8073 -21.8073 -21.7923 -21.7923 -21.7807 -21.7807 -21.7210 -21.7210 -15.4574 -15.4574 -15.4322 -15.4322 -15.3022 -15.3022 -15.2773 -15.2773 -6.0020 -6.0020 -5.7876 -5.7876 -5.5631 -5.5631 -5.2315 -5.2315 -5.1634 -5.1634 -4.7815 -4.7815 -4.5792 -4.5792 -4.5029 -4.5029 -4.2475 -4.2475 -4.2170 -4.2170 -4.2074 -4.2074 -4.1442 -4.1442 -4.1227 -4.1227 -4.0808 -4.0808 -3.5651 -3.5651 -3.4009 -3.4009 -3.1719 -3.1719 -3.1602 -3.1602 -2.8028 -2.8028 -2.7927 -2.7927 -2.7846 -2.7846 -2.6497 -2.6497 -2.6425 -2.6425 -2.6378 -2.6378 -2.6195 -2.6195 -2.6044 -2.6044 -2.5578 -2.5578 -2.4506 -2.4506 -2.3917 -2.3917 -2.3590 -2.3590 -2.3177 -2.3177 -2.2429 -2.2429 -1.2414 -1.2414 -1.2245 -1.2245 -1.0916 -1.0916 -0.9544 -0.9544 -0.6324 -0.6324 -0.5781 -0.5781 -0.5377 -0.5377 -0.4341 -0.4341 -0.4161 -0.4161 -0.3966 -0.3966 -0.3010 -0.3010 -0.1219 -0.1219 -0.0826 -0.0826 -0.0772 -0.0772 0.1133 0.1133 0.2110 0.2110 0.2193 0.2193 0.2755 0.2755 0.2922 0.2922 0.3300 0.3300 0.3546 0.3546 0.3932 0.3932 0.6963 0.6963 0.8057 0.8057 0.9147 0.9147 1.0147 1.0147 1.6672 1.6672 2.1565 2.1565 2.2900 2.2900 2.4548 2.4548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9496 0.9496 0.9115 0.9115 0.1419 0.1419 0.0460 0.0460 0.0030 0.0030 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2972 ( 10885 PWs) bands (ev): -22.3661 -22.3661 -22.0804 -22.0804 -21.9192 -21.9192 -21.8903 -21.8903 -21.8881 -21.8881 -21.8203 -21.8203 -21.8050 -21.8050 -21.7839 -21.7839 -21.7812 -21.7812 -21.7252 -21.7252 -15.4417 -15.4417 -15.4186 -15.4186 -15.3135 -15.3135 -15.2964 -15.2964 -5.9080 -5.9080 -5.7359 -5.7359 -5.5083 -5.5083 -5.2162 -5.2162 -5.1460 -5.1460 -4.8775 -4.8775 -4.5212 -4.5212 -4.4671 -4.4671 -4.3382 -4.3382 -4.3287 -4.3287 -4.2058 -4.2058 -4.2009 -4.2009 -4.0774 -4.0774 -3.9800 -3.9800 -3.6816 -3.6816 -3.5458 -3.5458 -3.2212 -3.2212 -3.1390 -3.1390 -2.8864 -2.8864 -2.8301 -2.8301 -2.8007 -2.8007 -2.7472 -2.7472 -2.7303 -2.7303 -2.6773 -2.6773 -2.6009 -2.6009 -2.5786 -2.5786 -2.4891 -2.4891 -2.4842 -2.4842 -2.3584 -2.3584 -2.2648 -2.2648 -2.2419 -2.2419 -2.1647 -2.1647 -1.2309 -1.2309 -1.1053 -1.1053 -1.0555 -1.0555 -0.9436 -0.9436 -0.6678 -0.6678 -0.6669 -0.6669 -0.4696 -0.4696 -0.4153 -0.4153 -0.3734 -0.3734 -0.3305 -0.3305 -0.2637 -0.2637 -0.2442 -0.2442 -0.1686 -0.1686 -0.1466 -0.1466 0.1631 0.1631 0.2101 0.2101 0.2769 0.2769 0.2837 0.2837 0.3086 0.3086 0.3233 0.3233 0.4060 0.4060 0.4097 0.4097 0.7034 0.7034 0.8794 0.8794 0.9347 0.9347 1.1097 1.1097 1.6561 1.6561 2.1001 2.1001 2.2427 2.2427 2.2929 2.2929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.9529 0.9529 0.1295 0.1295 0.0829 0.0829 0.0143 0.0143 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5944 ( 10882 PWs) bands (ev): -22.2912 -22.2912 -22.1850 -22.1850 -21.9106 -21.9106 -21.9053 -21.9053 -21.8674 -21.8674 -21.8152 -21.8152 -21.7994 -21.7994 -21.7891 -21.7891 -21.7619 -21.7619 -21.7370 -21.7370 -15.3995 -15.3995 -15.3842 -15.3842 -15.3441 -15.3441 -15.3439 -15.3439 -5.7910 -5.7910 -5.5266 -5.5266 -5.4246 -5.4246 -5.1846 -5.1846 -5.0580 -5.0580 -5.0470 -5.0470 -4.6887 -4.6887 -4.6308 -4.6308 -4.3004 -4.3004 -4.2361 -4.2361 -4.1956 -4.1956 -4.1569 -4.1569 -4.0317 -4.0317 -3.9476 -3.9476 -3.8768 -3.8768 -3.8228 -3.8228 -3.2945 -3.2945 -3.1210 -3.1210 -3.0059 -3.0059 -2.9683 -2.9683 -2.9108 -2.9108 -2.8218 -2.8218 -2.6900 -2.6900 -2.6473 -2.6473 -2.6085 -2.6085 -2.5727 -2.5727 -2.4782 -2.4782 -2.3754 -2.3754 -2.2778 -2.2778 -2.2149 -2.2149 -2.1690 -2.1690 -2.1379 -2.1379 -1.2254 -1.2254 -0.9799 -0.9799 -0.9595 -0.9595 -0.9072 -0.9072 -0.7991 -0.7991 -0.7517 -0.7517 -0.4397 -0.4397 -0.3632 -0.3632 -0.3523 -0.3523 -0.2928 -0.2928 -0.2572 -0.2572 -0.2387 -0.2387 -0.1161 -0.1161 -0.0653 -0.0653 0.0926 0.0926 0.1340 0.1340 0.2373 0.2373 0.2852 0.2852 0.3108 0.3108 0.3483 0.3483 0.3911 0.3911 0.4777 0.4777 0.7550 0.7550 0.8746 0.8746 1.2450 1.2450 1.3594 1.3594 1.6344 1.6344 1.8637 1.8637 1.9237 1.9237 2.2224 2.2224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.7317 0.7317 0.0751 0.0751 0.0122 0.0122 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2508 0.2074 ( 10873 PWs) bands (ev): -22.3791 -22.3791 -22.0152 -22.0152 -21.9751 -21.9751 -21.9025 -21.9025 -21.8815 -21.8815 -21.8204 -21.8204 -21.7910 -21.7910 -21.7881 -21.7881 -21.7782 -21.7782 -21.7285 -21.7285 -15.4349 -15.4349 -15.4100 -15.4100 -15.3254 -15.3254 -15.3003 -15.3003 -5.9986 -5.9986 -5.7157 -5.7157 -5.4381 -5.4381 -5.2208 -5.2208 -5.1588 -5.1588 -4.8213 -4.8213 -4.5474 -4.5474 -4.4934 -4.4934 -4.3788 -4.3788 -4.3121 -4.3121 -4.2113 -4.2113 -4.1918 -4.1918 -4.0530 -4.0530 -3.9871 -3.9871 -3.6677 -3.6677 -3.3831 -3.3831 -3.2653 -3.2653 -3.1825 -3.1825 -2.9227 -2.9227 -2.8592 -2.8592 -2.8101 -2.8101 -2.7386 -2.7386 -2.7027 -2.7027 -2.6649 -2.6649 -2.5702 -2.5702 -2.5405 -2.5405 -2.5097 -2.5097 -2.5053 -2.5053 -2.4397 -2.4397 -2.2623 -2.2623 -2.2248 -2.2248 -2.1551 -2.1551 -1.1555 -1.1555 -1.1193 -1.1193 -1.0312 -1.0312 -0.9400 -0.9400 -0.7135 -0.7135 -0.6929 -0.6929 -0.4864 -0.4864 -0.4310 -0.4310 -0.3821 -0.3821 -0.3348 -0.3348 -0.3057 -0.3057 -0.2917 -0.2917 -0.2015 -0.2015 -0.1101 -0.1101 0.1736 0.1736 0.2090 0.2090 0.2812 0.2812 0.3015 0.3015 0.3162 0.3162 0.3518 0.3518 0.4148 0.4148 0.4274 0.4274 0.7078 0.7078 0.8411 0.8411 0.9068 0.9068 1.1424 1.1424 1.6288 1.6288 2.1110 2.1110 2.1449 2.1449 2.4273 2.4273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.9564 0.9564 0.0978 0.0978 0.0237 0.0237 0.0082 0.0082 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2508 0.5045 ( 10885 PWs) bands (ev): -22.3451 -22.3451 -22.0953 -22.0953 -21.9331 -21.9331 -21.9052 -21.9052 -21.8887 -21.8887 -21.8186 -21.8186 -21.7905 -21.7905 -21.7768 -21.7768 -21.7686 -21.7686 -21.7393 -21.7393 -15.3929 -15.3929 -15.3686 -15.3686 -15.3627 -15.3627 -15.3478 -15.3478 -5.9183 -5.9183 -5.6478 -5.6478 -5.3196 -5.3196 -5.1997 -5.1997 -5.0957 -5.0957 -4.9306 -4.9306 -4.6812 -4.6812 -4.4873 -4.4873 -4.3727 -4.3727 -4.3279 -4.3279 -4.2501 -4.2501 -4.1945 -4.1945 -4.0048 -4.0048 -3.8963 -3.8963 -3.8238 -3.8238 -3.5805 -3.5805 -3.2826 -3.2826 -3.1819 -3.1819 -3.0744 -3.0744 -2.9107 -2.9107 -2.8238 -2.8238 -2.7616 -2.7616 -2.7157 -2.7157 -2.6427 -2.6427 -2.6165 -2.6165 -2.5731 -2.5731 -2.4831 -2.4831 -2.4322 -2.4322 -2.3276 -2.3276 -2.2234 -2.2234 -2.1954 -2.1954 -2.1366 -2.1366 -1.1405 -1.1405 -1.0271 -1.0271 -0.9502 -0.9502 -0.9108 -0.9108 -0.8309 -0.8309 -0.7900 -0.7900 -0.4490 -0.4490 -0.4033 -0.4033 -0.3606 -0.3606 -0.3187 -0.3187 -0.2697 -0.2697 -0.2395 -0.2395 -0.2229 -0.2229 -0.1209 -0.1209 0.1611 0.1611 0.1999 0.1999 0.2534 0.2534 0.2860 0.2860 0.3334 0.3334 0.3663 0.3663 0.4164 0.4164 0.4761 0.4761 0.7560 0.7560 0.8732 0.8732 0.9776 0.9776 1.3366 1.3366 1.5578 1.5578 1.9563 1.9563 2.1173 2.1173 2.2795 2.2795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9771 0.9771 0.4563 0.4563 0.0710 0.0710 0.0023 0.0023 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2508 0.8017 ( 10902 PWs) bands (ev): -22.2736 -22.2736 -22.2015 -22.2015 -21.9187 -21.9187 -21.9082 -21.9082 -21.8625 -21.8625 -21.8216 -21.8216 -21.8007 -21.8007 -21.7696 -21.7696 -21.7609 -21.7609 -21.7450 -21.7450 -15.4033 -15.4033 -15.4027 -15.4027 -15.3402 -15.3402 -15.3251 -15.3251 -5.7885 -5.7885 -5.5325 -5.5325 -5.2812 -5.2812 -5.1877 -5.1877 -5.0945 -5.0945 -5.0470 -5.0470 -4.7097 -4.7097 -4.6469 -4.6469 -4.3229 -4.3229 -4.2553 -4.2553 -4.1871 -4.1871 -4.1058 -4.1058 -4.0716 -4.0716 -3.9766 -3.9766 -3.8944 -3.8944 -3.8545 -3.8545 -3.2941 -3.2941 -3.1711 -3.1711 -3.0951 -3.0951 -2.9714 -2.9714 -2.9090 -2.9090 -2.8340 -2.8340 -2.6926 -2.6926 -2.6368 -2.6368 -2.5454 -2.5454 -2.5021 -2.5021 -2.4682 -2.4682 -2.3953 -2.3953 -2.2739 -2.2739 -2.2270 -2.2270 -2.1783 -2.1783 -2.1565 -2.1565 -1.1854 -1.1854 -1.0171 -1.0171 -0.9539 -0.9539 -0.9052 -0.9052 -0.7674 -0.7674 -0.7196 -0.7196 -0.4126 -0.4126 -0.3626 -0.3626 -0.3316 -0.3316 -0.3107 -0.3107 -0.2591 -0.2591 -0.2147 -0.2147 -0.1128 -0.1128 0.0208 0.0208 0.0849 0.0849 0.1298 0.1298 0.2105 0.2105 0.2613 0.2613 0.3257 0.3257 0.3502 0.3502 0.3977 0.3977 0.4546 0.4546 0.7925 0.7925 0.8499 0.8499 1.2810 1.2810 1.3861 1.3861 1.5508 1.5508 1.8730 1.8730 1.9238 1.9238 2.1492 2.1492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9514 0.9514 0.3187 0.3187 0.0041 0.0041 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2508-0.3870 ( 10870 PWs) bands (ev): -22.3000 -22.3000 -22.1798 -22.1798 -21.9096 -21.9096 -21.9031 -21.9031 -21.8577 -21.8577 -21.8224 -21.8224 -21.8068 -21.8068 -21.7861 -21.7861 -21.7641 -21.7641 -21.7318 -21.7318 -15.4419 -15.4419 -15.4305 -15.4305 -15.3004 -15.3004 -15.2966 -15.2966 -5.7387 -5.7387 -5.6568 -5.6568 -5.3834 -5.3834 -5.1753 -5.1753 -5.1193 -5.1193 -5.0443 -5.0443 -4.6621 -4.6621 -4.5130 -4.5130 -4.3299 -4.3299 -4.2641 -4.2641 -4.2427 -4.2427 -4.1917 -4.1917 -4.0212 -4.0212 -3.9481 -3.9481 -3.9057 -3.9057 -3.7893 -3.7893 -3.2552 -3.2552 -3.1339 -3.1339 -3.0360 -3.0360 -2.9933 -2.9933 -2.8985 -2.8985 -2.7452 -2.7452 -2.6991 -2.6991 -2.5889 -2.5889 -2.5488 -2.5488 -2.5372 -2.5372 -2.4829 -2.4829 -2.4385 -2.4385 -2.2815 -2.2815 -2.2378 -2.2378 -2.2040 -2.2040 -2.1817 -2.1817 -1.1932 -1.1932 -1.0907 -1.0907 -1.0083 -1.0083 -0.9405 -0.9405 -0.6731 -0.6731 -0.6614 -0.6614 -0.4212 -0.4212 -0.3843 -0.3843 -0.2757 -0.2757 -0.2458 -0.2458 -0.2222 -0.2222 -0.2024 -0.2024 -0.0923 -0.0923 -0.0639 -0.0639 0.1008 0.1008 0.1447 0.1447 0.2362 0.2362 0.2629 0.2629 0.2952 0.2952 0.3304 0.3304 0.3701 0.3701 0.3962 0.3962 0.7497 0.7497 0.8670 0.8670 1.1765 1.1765 1.2540 1.2540 1.6663 1.6663 1.8782 1.8782 2.0632 2.0632 2.1528 2.1528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.7484 0.7484 0.2937 0.2937 0.0373 0.0373 0.0029 0.0029 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2508-0.0898 ( 10887 PWs) bands (ev): -22.3637 -22.3637 -22.0840 -22.0840 -21.9237 -21.9237 -21.8933 -21.8933 -21.8819 -21.8819 -21.8157 -21.8157 -21.8069 -21.8069 -21.7944 -21.7944 -21.7703 -21.7703 -21.7258 -21.7258 -15.4535 -15.4535 -15.4339 -15.4339 -15.3013 -15.3013 -15.2803 -15.2803 -5.9057 -5.9057 -5.7217 -5.7217 -5.4898 -5.4898 -5.2174 -5.2174 -5.1429 -5.1429 -4.8823 -4.8823 -4.5148 -4.5148 -4.4835 -4.4835 -4.3656 -4.3656 -4.3311 -4.3311 -4.2073 -4.2073 -4.2018 -4.2018 -4.0742 -4.0742 -4.0045 -4.0045 -3.7007 -3.7007 -3.5307 -3.5307 -3.2036 -3.2036 -3.1760 -3.1760 -2.9272 -2.9272 -2.8073 -2.8073 -2.7844 -2.7844 -2.7543 -2.7543 -2.7454 -2.7454 -2.6037 -2.6037 -2.5883 -2.5883 -2.5478 -2.5478 -2.5235 -2.5235 -2.4998 -2.4998 -2.3708 -2.3708 -2.3074 -2.3074 -2.2218 -2.2218 -2.2012 -2.2012 -1.1934 -1.1934 -1.1621 -1.1621 -1.0608 -1.0608 -0.9429 -0.9429 -0.6658 -0.6658 -0.6119 -0.6119 -0.4458 -0.4458 -0.4304 -0.4304 -0.3543 -0.3543 -0.3015 -0.3015 -0.2415 -0.2415 -0.1452 -0.1452 -0.1070 -0.1070 -0.0958 -0.0958 0.1371 0.1371 0.2029 0.2029 0.2300 0.2300 0.2786 0.2786 0.2881 0.2881 0.3039 0.3039 0.3436 0.3436 0.4095 0.4095 0.7082 0.7082 0.8867 0.8867 0.9363 0.9363 1.0962 1.0962 1.6562 1.6562 2.0977 2.0977 2.1931 2.1931 2.2984 2.2984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9716 0.9716 0.8237 0.8237 0.1160 0.1160 0.0614 0.0614 0.0200 0.0200 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5017-0.4147 ( 10888 PWs) bands (ev): -22.3631 -22.3631 -22.0286 -22.0286 -21.9752 -21.9752 -21.9248 -21.9248 -21.8819 -21.8819 -21.8188 -21.8188 -21.7868 -21.7868 -21.7751 -21.7751 -21.7590 -21.7590 -21.7479 -21.7479 -15.3847 -15.3847 -15.3764 -15.3764 -15.3598 -15.3598 -15.3511 -15.3511 -5.9953 -5.9953 -5.6855 -5.6855 -5.2115 -5.2115 -5.1482 -5.1482 -5.0043 -5.0043 -4.9416 -4.9416 -4.8790 -4.8790 -4.5267 -4.5267 -4.3582 -4.3582 -4.3354 -4.3354 -4.1978 -4.1978 -4.1931 -4.1931 -3.9840 -3.9840 -3.9081 -3.9081 -3.8112 -3.8112 -3.3231 -3.3231 -3.3188 -3.3188 -3.2218 -3.2218 -3.1542 -3.1542 -2.9855 -2.9855 -2.7856 -2.7856 -2.7273 -2.7273 -2.7124 -2.7124 -2.6799 -2.6799 -2.5848 -2.5848 -2.5531 -2.5531 -2.4653 -2.4653 -2.3876 -2.3876 -2.3807 -2.3807 -2.2567 -2.2567 -2.2222 -2.2222 -2.1304 -2.1304 -1.1034 -1.1034 -1.0645 -1.0645 -0.9362 -0.9362 -0.8945 -0.8945 -0.8587 -0.8587 -0.7810 -0.7810 -0.4756 -0.4756 -0.4209 -0.4209 -0.3823 -0.3823 -0.3612 -0.3612 -0.2849 -0.2849 -0.2401 -0.2401 -0.1611 -0.1611 -0.1568 -0.1568 0.1677 0.1677 0.1915 0.1915 0.2349 0.2349 0.3007 0.3007 0.3546 0.3546 0.3780 0.3780 0.4471 0.4471 0.4572 0.4572 0.7724 0.7724 0.8907 0.8907 0.8997 0.8997 1.3263 1.3263 1.5692 1.5692 1.9436 1.9436 2.0381 2.0381 2.4179 2.4179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.9876 0.9876 0.7658 0.7658 0.0252 0.0252 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5017-0.1175 ( 10890 PWs) bands (ev): -22.3425 -22.3425 -22.0987 -22.0987 -21.9355 -21.9355 -21.9071 -21.9071 -21.8872 -21.8872 -21.8169 -21.8169 -21.7941 -21.7941 -21.7751 -21.7751 -21.7624 -21.7624 -21.7419 -21.7419 -15.4213 -15.4213 -15.4052 -15.4052 -15.3344 -15.3344 -15.3099 -15.3099 -5.9165 -5.9165 -5.6442 -5.6442 -5.2699 -5.2699 -5.1925 -5.1925 -5.0725 -5.0725 -4.9434 -4.9434 -4.7539 -4.7539 -4.4844 -4.4844 -4.3809 -4.3809 -4.3162 -4.3162 -4.2627 -4.2627 -4.1894 -4.1894 -3.9938 -3.9938 -3.9285 -3.9285 -3.8595 -3.8595 -3.5575 -3.5575 -3.2562 -3.2562 -3.2121 -3.2121 -3.1350 -3.1350 -2.9031 -2.9031 -2.8011 -2.8011 -2.7702 -2.7702 -2.7265 -2.7265 -2.6298 -2.6298 -2.6058 -2.6058 -2.5515 -2.5515 -2.4505 -2.4505 -2.4343 -2.4343 -2.3423 -2.3423 -2.2179 -2.2179 -2.1962 -2.1962 -2.1904 -2.1904 -1.1220 -1.1220 -1.0860 -1.0860 -0.9704 -0.9704 -0.9191 -0.9191 -0.7474 -0.7474 -0.7061 -0.7061 -0.4258 -0.4258 -0.3902 -0.3902 -0.3445 -0.3445 -0.3199 -0.3199 -0.2744 -0.2744 -0.2393 -0.2393 -0.2159 -0.2159 -0.0593 -0.0593 0.1668 0.1668 0.1902 0.1902 0.2376 0.2376 0.2812 0.2812 0.3183 0.3183 0.3813 0.3813 0.4140 0.4140 0.4244 0.4244 0.7633 0.7633 0.8814 0.8814 0.9788 0.9788 1.3058 1.3058 1.5626 1.5626 1.9782 1.9782 2.0464 2.0464 2.2849 2.2849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.9887 0.9887 0.7278 0.7278 0.0979 0.0979 0.0071 0.0071 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5017 0.1797 ( 10887 PWs) bands (ev): -22.2835 -22.2835 -22.1963 -22.1963 -21.9151 -21.9151 -21.9077 -21.9077 -21.8502 -21.8502 -21.8210 -21.8210 -21.8019 -21.8019 -21.7972 -21.7972 -21.7483 -21.7483 -21.7406 -21.7406 -15.4434 -15.4434 -15.4381 -15.4381 -15.2990 -15.2990 -15.2885 -15.2885 -5.7454 -5.7454 -5.6207 -5.6207 -5.3023 -5.3023 -5.1528 -5.1528 -5.1114 -5.1114 -5.0440 -5.0440 -4.7177 -4.7177 -4.6518 -4.6518 -4.3067 -4.3067 -4.2416 -4.2416 -4.2036 -4.2036 -4.1560 -4.1560 -3.9986 -3.9986 -3.9788 -3.9788 -3.9382 -3.9382 -3.8616 -3.8616 -3.2397 -3.2397 -3.1942 -3.1942 -3.0797 -3.0797 -2.9695 -2.9695 -2.8567 -2.8567 -2.7938 -2.7938 -2.6864 -2.6864 -2.6238 -2.6238 -2.5619 -2.5619 -2.5278 -2.5278 -2.4573 -2.4573 -2.4365 -2.4365 -2.2658 -2.2658 -2.2184 -2.2184 -2.2071 -2.2071 -2.1826 -2.1826 -1.1306 -1.1306 -1.1157 -1.1157 -0.9806 -0.9806 -0.9526 -0.9526 -0.6932 -0.6932 -0.6607 -0.6607 -0.4243 -0.4243 -0.3696 -0.3696 -0.2545 -0.2545 -0.2368 -0.2368 -0.1771 -0.1771 -0.1628 -0.1628 -0.0948 -0.0948 -0.0394 -0.0394 0.1012 0.1012 0.1301 0.1301 0.2386 0.2386 0.2454 0.2454 0.2914 0.2914 0.3048 0.3048 0.3592 0.3592 0.4015 0.4015 0.7846 0.7846 0.8437 0.8437 1.2523 1.2523 1.3261 1.3261 1.5651 1.5651 1.8266 1.8266 2.0578 2.0578 2.1061 2.1061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7133 0.7133 0.6003 0.6003 0.0487 0.0487 0.0188 0.0188 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0205 0.1641 ( 10879 PWs) bands (ev): -22.3520 -22.3520 -22.1074 -22.1074 -21.9145 -21.9145 -21.8955 -21.8955 -21.8774 -21.8774 -21.8142 -21.8142 -21.8101 -21.8101 -21.7944 -21.7944 -21.7681 -21.7681 -21.7265 -21.7265 -15.4535 -15.4535 -15.4357 -15.4357 -15.2986 -15.2986 -15.2810 -15.2810 -5.8553 -5.8553 -5.7216 -5.7216 -5.4747 -5.4747 -5.2103 -5.2103 -5.1358 -5.1358 -4.9224 -4.9224 -4.5040 -4.5040 -4.4882 -4.4882 -4.3922 -4.3922 -4.3333 -4.3333 -4.2080 -4.2080 -4.2042 -4.2042 -4.0635 -4.0635 -3.9921 -3.9921 -3.7404 -3.7404 -3.5944 -3.5944 -3.2032 -3.2032 -3.1681 -3.1681 -2.9492 -2.9492 -2.8529 -2.8529 -2.8220 -2.8220 -2.7448 -2.7448 -2.7345 -2.7345 -2.5941 -2.5941 -2.5747 -2.5747 -2.5312 -2.5312 -2.5165 -2.5165 -2.5033 -2.5033 -2.3399 -2.3399 -2.3022 -2.3022 -2.2170 -2.2170 -2.1974 -2.1974 -1.1823 -1.1823 -1.1650 -1.1650 -1.0551 -1.0551 -0.9410 -0.9410 -0.6649 -0.6649 -0.6188 -0.6188 -0.4423 -0.4423 -0.4236 -0.4236 -0.3239 -0.3239 -0.2726 -0.2726 -0.2202 -0.2202 -0.1646 -0.1646 -0.0955 -0.0955 -0.0778 -0.0778 0.1296 0.1296 0.1941 0.1941 0.2217 0.2217 0.2694 0.2694 0.2896 0.2896 0.2966 0.2966 0.3386 0.3386 0.4092 0.4092 0.7148 0.7148 0.8886 0.8886 0.9846 0.9846 1.1130 1.1130 1.6586 1.6586 2.0773 2.0773 2.1826 2.1826 2.2334 2.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9850 0.9850 0.8959 0.8959 0.2049 0.2049 0.0553 0.0553 0.0338 0.0338 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0205 0.4613 ( 10879 PWs) bands (ev): -22.2782 -22.2782 -22.2036 -22.2036 -21.9102 -21.9102 -21.9069 -21.9069 -21.8528 -21.8528 -21.8250 -21.8250 -21.8057 -21.8057 -21.7813 -21.7813 -21.7634 -21.7634 -21.7346 -21.7346 -15.4344 -15.4344 -15.4255 -15.4255 -15.3057 -15.3057 -15.3043 -15.3043 -5.7426 -5.7426 -5.6005 -5.6005 -5.3441 -5.3441 -5.1649 -5.1649 -5.1428 -5.1428 -5.0467 -5.0467 -4.7112 -4.7112 -4.5422 -4.5422 -4.2890 -4.2890 -4.2799 -4.2799 -4.2144 -4.2144 -4.1735 -4.1735 -4.0085 -4.0085 -3.9719 -3.9719 -3.9265 -3.9265 -3.8456 -3.8456 -3.2749 -3.2749 -3.1305 -3.1305 -3.0650 -3.0650 -3.0079 -3.0079 -2.9093 -2.9093 -2.7663 -2.7663 -2.6946 -2.6946 -2.6026 -2.6026 -2.5430 -2.5430 -2.5206 -2.5206 -2.4777 -2.4777 -2.4184 -2.4184 -2.2631 -2.2631 -2.2322 -2.2322 -2.1987 -2.1987 -2.1755 -2.1755 -1.1969 -1.1969 -1.0662 -1.0662 -0.9850 -0.9850 -0.9403 -0.9403 -0.6945 -0.6945 -0.6629 -0.6629 -0.4020 -0.4020 -0.3742 -0.3742 -0.2983 -0.2983 -0.2751 -0.2751 -0.2368 -0.2368 -0.2135 -0.2135 -0.0649 -0.0649 -0.0302 -0.0302 0.0838 0.0838 0.1243 0.1243 0.2247 0.2247 0.2609 0.2609 0.3163 0.3163 0.3450 0.3450 0.3772 0.3772 0.3988 0.3988 0.7644 0.7644 0.8591 0.8591 1.2279 1.2279 1.3239 1.3239 1.6641 1.6641 1.7991 1.7991 2.0143 2.0143 2.1491 2.1491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8733 0.8733 0.3252 0.3252 0.0082 0.0082 0.0010 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0205 0.7585 ( 10908 PWs) bands (ev): -22.2939 -22.2939 -22.1750 -22.1750 -21.9221 -21.9221 -21.9060 -21.9060 -21.8708 -21.8708 -21.8196 -21.8196 -21.7984 -21.7984 -21.7702 -21.7702 -21.7591 -21.7591 -21.7472 -21.7472 -15.3940 -15.3940 -15.3899 -15.3899 -15.3531 -15.3531 -15.3345 -15.3345 -5.8159 -5.8159 -5.5525 -5.5525 -5.2918 -5.2918 -5.1794 -5.1794 -5.0659 -5.0659 -5.0296 -5.0296 -4.7478 -4.7478 -4.5910 -4.5910 -4.3447 -4.3447 -4.2846 -4.2846 -4.1876 -4.1876 -4.1394 -4.1394 -4.0416 -4.0416 -3.9633 -3.9633 -3.8692 -3.8692 -3.8052 -3.8052 -3.2917 -3.2917 -3.1806 -3.1806 -3.0983 -3.0983 -2.9532 -2.9532 -2.8966 -2.8966 -2.8310 -2.8310 -2.6935 -2.6935 -2.6436 -2.6436 -2.5552 -2.5552 -2.5181 -2.5181 -2.4716 -2.4716 -2.3953 -2.3953 -2.2867 -2.2867 -2.2211 -2.2211 -2.1800 -2.1800 -2.1531 -2.1531 -1.1734 -1.1734 -1.0104 -1.0104 -0.9471 -0.9471 -0.8982 -0.8982 -0.7926 -0.7926 -0.7522 -0.7522 -0.4317 -0.4317 -0.3616 -0.3616 -0.3411 -0.3411 -0.2916 -0.2916 -0.2580 -0.2580 -0.2172 -0.2172 -0.1551 -0.1551 -0.0197 -0.0197 0.1139 0.1139 0.1485 0.1485 0.2201 0.2201 0.2642 0.2642 0.3247 0.3247 0.3514 0.3514 0.4068 0.4068 0.4666 0.4666 0.7902 0.7902 0.8543 0.8543 1.1981 1.1981 1.4335 1.4335 1.5100 1.5100 1.8856 1.8856 1.9878 1.9878 2.1548 2.1548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9066 0.9066 0.2746 0.2746 0.0044 0.0044 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0205-0.4302 ( 10888 PWs) bands (ev): -22.3577 -22.3577 -22.0702 -22.0702 -21.9420 -21.9420 -21.9081 -21.9081 -21.8867 -21.8867 -21.8189 -21.8189 -21.7882 -21.7882 -21.7799 -21.7799 -21.7732 -21.7732 -21.7359 -21.7359 -15.4049 -15.4049 -15.3793 -15.3793 -15.3530 -15.3530 -15.3346 -15.3346 -5.9501 -5.9501 -5.6731 -5.6731 -5.3404 -5.3404 -5.2064 -5.2064 -5.1271 -5.1271 -4.8924 -4.8924 -4.6223 -4.6223 -4.5057 -4.5057 -4.3748 -4.3748 -4.3177 -4.3177 -4.2509 -4.2509 -4.1986 -4.1986 -4.0130 -4.0130 -3.9171 -3.9171 -3.7728 -3.7728 -3.5109 -3.5109 -3.2787 -3.2787 -3.1784 -3.1784 -3.0472 -3.0472 -2.8987 -2.8987 -2.8011 -2.8011 -2.7432 -2.7432 -2.7215 -2.7215 -2.6686 -2.6686 -2.6091 -2.6091 -2.5726 -2.5726 -2.4913 -2.4913 -2.4487 -2.4487 -2.3518 -2.3518 -2.2423 -2.2423 -2.1862 -2.1862 -2.1355 -2.1355 -1.1367 -1.1367 -1.0467 -1.0467 -0.9662 -0.9662 -0.9223 -0.9223 -0.8166 -0.8166 -0.7717 -0.7717 -0.4563 -0.4563 -0.4126 -0.4126 -0.3710 -0.3710 -0.3355 -0.3355 -0.3000 -0.3000 -0.2550 -0.2550 -0.2156 -0.2156 -0.1288 -0.1288 0.1718 0.1718 0.2061 0.2061 0.2617 0.2617 0.2942 0.2942 0.3301 0.3301 0.3758 0.3758 0.4149 0.4149 0.4703 0.4703 0.7413 0.7413 0.8752 0.8752 0.9316 0.9316 1.2795 1.2795 1.5819 1.5819 2.0009 2.0009 2.1219 2.1219 2.3388 2.3388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.9645 0.9645 0.3119 0.3119 0.0400 0.0400 0.0030 0.0030 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0205-0.1331 ( 10879 PWs) bands (ev): -22.3801 -22.3801 -22.0229 -22.0229 -21.9670 -21.9670 -21.8989 -21.8989 -21.8816 -21.8816 -21.8198 -21.8198 -21.7953 -21.7953 -21.7901 -21.7901 -21.7767 -21.7767 -21.7270 -21.7270 -15.4422 -15.4422 -15.4183 -15.4183 -15.3176 -15.3176 -15.2921 -15.2921 -5.9933 -5.9933 -5.7201 -5.7201 -5.4664 -5.4664 -5.2229 -5.2229 -5.1573 -5.1573 -4.8195 -4.8195 -4.5471 -4.5471 -4.4880 -4.4880 -4.3625 -4.3625 -4.3011 -4.3011 -4.2133 -4.2133 -4.1920 -4.1920 -4.0668 -4.0668 -4.0031 -4.0031 -3.6557 -3.6557 -3.3914 -3.3914 -3.2497 -3.2497 -3.1840 -3.1840 -2.9084 -2.9084 -2.8301 -2.8301 -2.8013 -2.8013 -2.7362 -2.7362 -2.6900 -2.6900 -2.6711 -2.6711 -2.5662 -2.5662 -2.5449 -2.5449 -2.5218 -2.5218 -2.5010 -2.5010 -2.4487 -2.4487 -2.2628 -2.2628 -2.2487 -2.2487 -2.1675 -2.1675 -1.1746 -1.1746 -1.1337 -1.1337 -1.0462 -1.0462 -0.9429 -0.9429 -0.6907 -0.6907 -0.6593 -0.6593 -0.4834 -0.4834 -0.4295 -0.4295 -0.3895 -0.3895 -0.3370 -0.3370 -0.2935 -0.2935 -0.2503 -0.2503 -0.1886 -0.1886 -0.1058 -0.1058 0.1666 0.1666 0.2098 0.2098 0.2798 0.2798 0.2959 0.2959 0.3110 0.3110 0.3330 0.3330 0.4036 0.4036 0.4150 0.4150 0.7034 0.7034 0.8394 0.8394 0.9098 0.9098 1.1143 1.1143 1.6390 1.6390 2.1141 2.1141 2.1702 2.1702 2.4210 2.4210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.9537 0.9537 0.1074 0.1074 0.0355 0.0355 0.0120 0.0120 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2303 0.3715 ( 10893 PWs) bands (ev): -22.3311 -22.3311 -22.1229 -22.1229 -21.9287 -21.9287 -21.9030 -21.9030 -21.8824 -21.8824 -21.8168 -21.8168 -21.7969 -21.7969 -21.7800 -21.7800 -21.7588 -21.7588 -21.7408 -21.7408 -15.4290 -15.4290 -15.4156 -15.4156 -15.3239 -15.3239 -15.3017 -15.3017 -5.8772 -5.8772 -5.6273 -5.6273 -5.3007 -5.3007 -5.1846 -5.1846 -5.0763 -5.0763 -4.9725 -4.9725 -4.7297 -4.7297 -4.4835 -4.4835 -4.3956 -4.3956 -4.3137 -4.3137 -4.2457 -4.2457 -4.1864 -4.1864 -3.9939 -3.9939 -3.9342 -3.9342 -3.8914 -3.8914 -3.6331 -3.6331 -3.2587 -3.2587 -3.2000 -3.2000 -3.1268 -3.1268 -2.8812 -2.8812 -2.8407 -2.8407 -2.7758 -2.7758 -2.7281 -2.7281 -2.6150 -2.6150 -2.5859 -2.5859 -2.5341 -2.5341 -2.4680 -2.4680 -2.4437 -2.4437 -2.3285 -2.3285 -2.2185 -2.2185 -2.1972 -2.1972 -2.1858 -2.1858 -1.1284 -1.1284 -1.0936 -1.0936 -0.9769 -0.9769 -0.9274 -0.9274 -0.7217 -0.7217 -0.6816 -0.6816 -0.4228 -0.4228 -0.3667 -0.3667 -0.3332 -0.3332 -0.2915 -0.2915 -0.2566 -0.2566 -0.2332 -0.2332 -0.2099 -0.2099 -0.0429 -0.0429 0.1588 0.1588 0.1842 0.1842 0.2379 0.2379 0.2719 0.2719 0.3107 0.3107 0.3703 0.3703 0.3965 0.3965 0.4132 0.4132 0.7630 0.7630 0.8749 0.8749 1.0326 1.0326 1.3053 1.3053 1.5594 1.5594 1.9791 1.9791 2.0475 2.0475 2.2234 2.2234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9927 0.9927 0.7230 0.7230 0.1771 0.1771 0.0122 0.0122 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2303 0.6687 ( 10874 PWs) bands (ev): -22.2616 -22.2616 -22.2178 -22.2178 -21.9147 -21.9147 -21.9068 -21.9068 -21.8532 -21.8532 -21.8385 -21.8385 -21.7791 -21.7791 -21.7755 -21.7755 -21.7590 -21.7590 -21.7561 -21.7561 -15.3827 -15.3827 -15.3791 -15.3791 -15.3571 -15.3571 -15.3530 -15.3530 -5.6990 -5.6990 -5.6574 -5.6574 -5.2410 -5.2410 -5.1662 -5.1662 -5.1461 -5.1461 -5.1161 -5.1161 -4.6430 -4.6430 -4.5439 -4.5439 -4.3103 -4.3103 -4.2756 -4.2756 -4.2462 -4.2462 -4.1476 -4.1476 -4.0257 -4.0257 -3.9564 -3.9564 -3.9345 -3.9345 -3.8607 -3.8607 -3.2241 -3.2241 -3.2138 -3.2138 -3.0936 -3.0936 -3.0226 -3.0226 -2.8274 -2.8274 -2.7841 -2.7841 -2.6887 -2.6887 -2.6677 -2.6677 -2.5713 -2.5713 -2.5264 -2.5264 -2.4300 -2.4300 -2.4116 -2.4116 -2.2574 -2.2574 -2.2362 -2.2362 -2.1744 -2.1744 -2.1667 -2.1667 -1.1164 -1.1164 -1.0794 -1.0794 -0.9255 -0.9255 -0.8944 -0.8944 -0.7953 -0.7953 -0.7911 -0.7911 -0.4063 -0.4063 -0.3989 -0.3989 -0.3631 -0.3631 -0.3275 -0.3275 -0.2372 -0.2372 -0.2248 -0.2248 -0.0626 -0.0626 0.0246 0.0246 0.0692 0.0692 0.1278 0.1278 0.2283 0.2283 0.2392 0.2392 0.3247 0.3247 0.3383 0.3383 0.4357 0.4357 0.4455 0.4455 0.7998 0.7998 0.8206 0.8206 1.2629 1.2629 1.3537 1.3537 1.6558 1.6558 1.8333 1.8333 2.0513 2.0513 2.0582 2.0582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8416 0.8416 0.7040 0.7040 0.0044 0.0044 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2303 0.9658 ( 10894 PWs) bands (ev): -22.3000 -22.3000 -22.1709 -22.1709 -21.9219 -21.9219 -21.9005 -21.9005 -21.8698 -21.8698 -21.8265 -21.8265 -21.7881 -21.7881 -21.7770 -21.7770 -21.7591 -21.7591 -21.7482 -21.7482 -15.4079 -15.4079 -15.3984 -15.3984 -15.3391 -15.3391 -15.3259 -15.3259 -5.7828 -5.7828 -5.6428 -5.6428 -5.2776 -5.2776 -5.1706 -5.1706 -5.0767 -5.0767 -5.0505 -5.0505 -4.7412 -4.7412 -4.4928 -4.4928 -4.3543 -4.3543 -4.2969 -4.2969 -4.2306 -4.2306 -4.1431 -4.1431 -4.0170 -4.0170 -3.9659 -3.9659 -3.9326 -3.9326 -3.7479 -3.7479 -3.2377 -3.2377 -3.2144 -3.2144 -3.1318 -3.1318 -2.9339 -2.9339 -2.8528 -2.8528 -2.7597 -2.7597 -2.7061 -2.7061 -2.6593 -2.6593 -2.5735 -2.5735 -2.4859 -2.4859 -2.4652 -2.4652 -2.4333 -2.4333 -2.2913 -2.2913 -2.2234 -2.2234 -2.1888 -2.1888 -2.1734 -2.1734 -1.1238 -1.1238 -1.0905 -1.0905 -0.9455 -0.9455 -0.9116 -0.9116 -0.7554 -0.7554 -0.7382 -0.7382 -0.4063 -0.4063 -0.3881 -0.3881 -0.3625 -0.3625 -0.2942 -0.2942 -0.2727 -0.2727 -0.2180 -0.2180 -0.1607 -0.1607 -0.0091 -0.0091 0.1202 0.1202 0.1699 0.1699 0.2316 0.2316 0.2512 0.2512 0.3206 0.3206 0.3573 0.3573 0.4215 0.4215 0.4321 0.4321 0.7855 0.7855 0.8449 0.8449 1.1534 1.1534 1.3964 1.3964 1.5258 1.5258 1.9469 1.9469 2.0505 2.0505 2.1122 2.1122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9974 0.9974 0.8061 0.8061 0.4958 0.4958 0.0059 0.0059 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2303-0.2229 ( 10880 PWs) bands (ev): -22.3530 -22.3530 -22.0767 -22.0767 -21.9447 -21.9447 -21.9089 -21.9089 -21.8893 -21.8893 -21.8078 -21.8078 -21.8012 -21.8012 -21.7847 -21.7847 -21.7590 -21.7590 -21.7356 -21.7356 -15.4441 -15.4441 -15.4284 -15.4284 -15.3132 -15.3132 -15.2836 -15.2836 -5.9518 -5.9518 -5.5972 -5.5972 -5.3412 -5.3412 -5.2071 -5.2071 -5.1227 -5.1227 -4.9008 -4.9008 -4.6289 -4.6289 -4.4886 -4.4886 -4.4138 -4.4138 -4.3525 -4.3525 -4.2885 -4.2885 -4.1877 -4.1877 -4.0182 -4.0182 -3.9467 -3.9467 -3.7904 -3.7904 -3.5142 -3.5142 -3.2682 -3.2682 -3.2152 -3.2152 -3.0603 -3.0603 -2.9052 -2.9052 -2.8137 -2.8137 -2.7804 -2.7804 -2.7365 -2.7365 -2.6203 -2.6203 -2.5915 -2.5915 -2.5770 -2.5770 -2.4689 -2.4689 -2.4606 -2.4606 -2.3432 -2.3432 -2.2643 -2.2643 -2.1893 -2.1893 -2.1686 -2.1686 -1.1257 -1.1257 -1.0862 -1.0862 -1.0136 -1.0136 -0.9388 -0.9388 -0.7170 -0.7170 -0.6364 -0.6364 -0.4461 -0.4461 -0.3764 -0.3764 -0.3342 -0.3342 -0.2741 -0.2741 -0.2307 -0.2307 -0.1964 -0.1964 -0.1781 -0.1781 -0.0574 -0.0574 0.1548 0.1548 0.1881 0.1881 0.2487 0.2487 0.2864 0.2864 0.2988 0.2988 0.3302 0.3302 0.3610 0.3610 0.4276 0.4276 0.7365 0.7365 0.8947 0.8947 0.9402 0.9402 1.2183 1.2183 1.6063 1.6063 2.0045 2.0045 2.0470 2.0470 2.3123 2.3123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9903 0.9903 0.5424 0.5424 0.0691 0.0691 0.0289 0.0289 0.0030 0.0030 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2303 0.0743 ( 10885 PWs) bands (ev): -22.3643 -22.3643 -22.0390 -22.0390 -21.9693 -21.9693 -21.9066 -21.9066 -21.8963 -21.8963 -21.8029 -21.8029 -21.7994 -21.7994 -21.7907 -21.7907 -21.7590 -21.7590 -21.7329 -21.7329 -15.4518 -15.4518 -15.4352 -15.4352 -15.3077 -15.3077 -15.2739 -15.2739 -5.9919 -5.9919 -5.5584 -5.5584 -5.3989 -5.3989 -5.2261 -5.2261 -5.1382 -5.1382 -4.8568 -4.8568 -4.5255 -4.5255 -4.4911 -4.4911 -4.4189 -4.4189 -4.3937 -4.3937 -4.3398 -4.3398 -4.1852 -4.1852 -4.0333 -4.0333 -3.9589 -3.9589 -3.7345 -3.7345 -3.4004 -3.4004 -3.2708 -3.2708 -3.2617 -3.2617 -2.9800 -2.9800 -2.9190 -2.9190 -2.8556 -2.8556 -2.7758 -2.7758 -2.7405 -2.7405 -2.6407 -2.6407 -2.5977 -2.5977 -2.5830 -2.5830 -2.4871 -2.4871 -2.4528 -2.4528 -2.3369 -2.3369 -2.3111 -2.3111 -2.1872 -2.1872 -2.1501 -2.1501 -1.1160 -1.1160 -1.0821 -1.0821 -1.0436 -1.0436 -0.9431 -0.9431 -0.7234 -0.7234 -0.6078 -0.6078 -0.4609 -0.4609 -0.3860 -0.3860 -0.3427 -0.3427 -0.2778 -0.2778 -0.2220 -0.2220 -0.1619 -0.1619 -0.0953 -0.0953 -0.0517 -0.0517 0.1356 0.1356 0.1855 0.1855 0.2511 0.2511 0.2655 0.2655 0.2853 0.2853 0.3136 0.3136 0.3410 0.3410 0.4345 0.4345 0.7189 0.7189 0.8729 0.8729 0.9259 0.9259 1.1715 1.1715 1.6283 1.6283 2.0212 2.0212 2.0528 2.0528 2.3578 2.3578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9919 0.9919 0.4982 0.4982 0.2565 0.2565 0.0743 0.0743 0.0099 0.0099 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5222-0.2506 ( 10883 PWs) bands (ev): -22.3301 -22.3301 -22.1214 -22.1214 -21.9280 -21.9280 -21.9031 -21.9031 -21.8864 -21.8864 -21.8186 -21.8186 -21.7933 -21.7933 -21.7740 -21.7740 -21.7639 -21.7639 -21.7429 -21.7429 -15.3812 -15.3812 -15.3728 -15.3728 -15.3632 -15.3632 -15.3548 -15.3548 -5.8835 -5.8835 -5.6171 -5.6171 -5.3075 -5.3075 -5.1920 -5.1920 -5.0620 -5.0620 -4.9699 -4.9699 -4.7329 -4.7329 -4.4868 -4.4868 -4.3886 -4.3886 -4.3158 -4.3158 -4.2306 -4.2306 -4.1892 -4.1892 -4.0024 -4.0024 -3.8886 -3.8886 -3.8700 -3.8700 -3.6551 -3.6551 -3.2859 -3.2859 -3.1851 -3.1851 -3.0905 -3.0905 -2.9239 -2.9239 -2.8540 -2.8540 -2.7834 -2.7834 -2.7051 -2.7051 -2.6362 -2.6362 -2.6101 -2.6101 -2.5543 -2.5543 -2.4781 -2.4781 -2.4167 -2.4167 -2.3096 -2.3096 -2.2109 -2.2109 -2.1982 -2.1982 -2.1430 -2.1430 -1.1490 -1.1490 -1.0141 -1.0141 -0.9416 -0.9416 -0.9018 -0.9018 -0.8287 -0.8287 -0.7945 -0.7945 -0.4467 -0.4467 -0.3869 -0.3869 -0.3516 -0.3516 -0.2972 -0.2972 -0.2454 -0.2454 -0.2362 -0.2362 -0.2193 -0.2193 -0.0978 -0.0978 0.1487 0.1487 0.1866 0.1866 0.2442 0.2442 0.2771 0.2771 0.3334 0.3334 0.3568 0.3568 0.4160 0.4160 0.4774 0.4774 0.7699 0.7699 0.8677 0.8677 1.0396 1.0396 1.3948 1.3948 1.5267 1.5267 1.9207 1.9207 2.1031 2.1031 2.2159 2.2159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9912 0.9912 0.6213 0.6213 0.1283 0.1283 0.0023 0.0023 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5222 0.0466 ( 10886 PWs) bands (ev): -22.2740 -22.2740 -22.2066 -22.2066 -21.9112 -21.9112 -21.9066 -21.9066 -21.8564 -21.8564 -21.8264 -21.8264 -21.8000 -21.8000 -21.7757 -21.7757 -21.7668 -21.7668 -21.7382 -21.7382 -15.4177 -15.4177 -15.4086 -15.4086 -15.3230 -15.3230 -15.3215 -15.3215 -5.7463 -5.7463 -5.5916 -5.5916 -5.3383 -5.3383 -5.1711 -5.1711 -5.1299 -5.1299 -5.0449 -5.0449 -4.7257 -4.7257 -4.5445 -4.5445 -4.2841 -4.2841 -4.2686 -4.2686 -4.2177 -4.2177 -4.1565 -4.1565 -4.0076 -4.0076 -3.9941 -3.9941 -3.9139 -3.9139 -3.8440 -3.8440 -3.2785 -3.2785 -3.1409 -3.1409 -3.0626 -3.0626 -3.0015 -3.0015 -2.8739 -2.8739 -2.7985 -2.7985 -2.6996 -2.6996 -2.6233 -2.6233 -2.5823 -2.5823 -2.5047 -2.5047 -2.4814 -2.4814 -2.3998 -2.3998 -2.2565 -2.2565 -2.2307 -2.2307 -2.1888 -2.1888 -2.1643 -2.1643 -1.2028 -1.2028 -1.0392 -1.0392 -0.9635 -0.9635 -0.9232 -0.9232 -0.7360 -0.7360 -0.6956 -0.6956 -0.3949 -0.3949 -0.3754 -0.3754 -0.3504 -0.3504 -0.3134 -0.3134 -0.2460 -0.2460 -0.2291 -0.2291 -0.0692 -0.0692 -0.0250 -0.0250 0.0821 0.0821 0.1236 0.1236 0.2232 0.2232 0.2679 0.2679 0.3220 0.3220 0.3511 0.3511 0.3857 0.3857 0.4388 0.4388 0.7660 0.7660 0.8584 0.8584 1.2421 1.2421 1.3711 1.3711 1.6363 1.6363 1.8213 1.8213 1.9718 1.9718 2.1648 2.1648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8849 0.8849 0.2242 0.2242 0.0054 0.0054 0.0006 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5222 0.3438 ( 10882 PWs) bands (ev): -22.2819 -22.2819 -22.1875 -22.1875 -21.9230 -21.9230 -21.9160 -21.9160 -21.8637 -21.8637 -21.8212 -21.8212 -21.7985 -21.7985 -21.7793 -21.7793 -21.7519 -21.7519 -21.7392 -21.7392 -15.4414 -15.4414 -15.4397 -15.4397 -15.3049 -15.3049 -15.2829 -15.2829 -5.8319 -5.8319 -5.4420 -5.4420 -5.2689 -5.2689 -5.1421 -5.1421 -5.0769 -5.0769 -5.0439 -5.0439 -4.7864 -4.7864 -4.6747 -4.6747 -4.3348 -4.3348 -4.3009 -4.3009 -4.1746 -4.1746 -4.1353 -4.1353 -4.0389 -4.0389 -3.9464 -3.9464 -3.9046 -3.9046 -3.8883 -3.8883 -3.3340 -3.3340 -3.1965 -3.1965 -3.1352 -3.1352 -3.0630 -3.0630 -2.9314 -2.9314 -2.7668 -2.7668 -2.6615 -2.6615 -2.6355 -2.6355 -2.5351 -2.5351 -2.4657 -2.4657 -2.4361 -2.4361 -2.4085 -2.4085 -2.2775 -2.2775 -2.2235 -2.2235 -2.1822 -2.1822 -2.1709 -2.1709 -1.1320 -1.1320 -1.0562 -1.0562 -0.9747 -0.9747 -0.9492 -0.9492 -0.7242 -0.7242 -0.6371 -0.6371 -0.4379 -0.4379 -0.3296 -0.3296 -0.2828 -0.2828 -0.2394 -0.2394 -0.2094 -0.2094 -0.1385 -0.1385 -0.0636 -0.0636 0.0291 0.0291 0.1188 0.1188 0.1483 0.1483 0.2121 0.2121 0.2330 0.2330 0.2898 0.2898 0.3102 0.3102 0.3561 0.3561 0.4135 0.4135 0.8206 0.8206 0.8413 0.8413 1.2641 1.2641 1.3622 1.3622 1.4342 1.4342 1.9040 1.9040 1.9528 1.9528 2.0955 2.0955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.9457 0.9457 0.7889 0.7889 0.0546 0.0546 0.0128 0.0128 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5222-0.8450 ( 10876 PWs) bands (ev): -22.3322 -22.3322 -22.0912 -22.0912 -21.9492 -21.9492 -21.9237 -21.9237 -21.8999 -21.8999 -21.8102 -21.8102 -21.7908 -21.7908 -21.7723 -21.7723 -21.7467 -21.7467 -21.7457 -21.7457 -15.4450 -15.4450 -15.4358 -15.4358 -15.3123 -15.3123 -15.2755 -15.2755 -5.9570 -5.9570 -5.3774 -5.3774 -5.2500 -5.2500 -5.1490 -5.1490 -5.0669 -5.0669 -4.9540 -4.9540 -4.7986 -4.7986 -4.6222 -4.6222 -4.4061 -4.4061 -4.3918 -4.3918 -4.3181 -4.3181 -4.1769 -4.1769 -3.9463 -3.9463 -3.8842 -3.8842 -3.8622 -3.8622 -3.6047 -3.6047 -3.3643 -3.3643 -3.2012 -3.2012 -3.1687 -3.1687 -3.1246 -3.1246 -2.8566 -2.8566 -2.8220 -2.8220 -2.7574 -2.7574 -2.6273 -2.6273 -2.5982 -2.5982 -2.5351 -2.5351 -2.4097 -2.4097 -2.3462 -2.3462 -2.3070 -2.3070 -2.2231 -2.2231 -2.1836 -2.1836 -2.1386 -2.1386 -1.0853 -1.0853 -1.0218 -1.0218 -0.9734 -0.9734 -0.9431 -0.9431 -0.7619 -0.7619 -0.6165 -0.6165 -0.4837 -0.4837 -0.3232 -0.3232 -0.2889 -0.2889 -0.2355 -0.2355 -0.2121 -0.2121 -0.1256 -0.1256 -0.1103 -0.1103 0.0023 0.0023 0.1346 0.1346 0.1703 0.1703 0.2082 0.2082 0.2834 0.2834 0.2939 0.2939 0.3151 0.3151 0.3392 0.3392 0.4460 0.4460 0.7979 0.7979 0.9083 0.9083 0.9892 0.9892 1.3399 1.3399 1.5429 1.5429 1.8424 1.8424 1.9582 1.9582 2.2382 2.2382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9973 0.9973 0.9587 0.9587 0.0845 0.0845 0.0409 0.0409 0.0089 0.0089 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5222-0.5478 ( 10867 PWs) bands (ev): -22.3497 -22.3497 -22.0477 -22.0477 -21.9701 -21.9701 -21.9257 -21.9257 -21.8973 -21.8973 -21.8038 -21.8038 -21.8028 -21.8028 -21.7591 -21.7591 -21.7549 -21.7549 -21.7506 -21.7506 -15.4199 -15.4199 -15.4062 -15.4062 -15.3403 -15.3403 -15.3042 -15.3042 -5.9895 -5.9895 -5.5284 -5.5284 -5.2172 -5.2172 -5.1402 -5.1402 -5.0235 -5.0235 -4.9216 -4.9216 -4.8922 -4.8922 -4.4871 -4.4871 -4.4190 -4.4190 -4.3666 -4.3666 -4.3364 -4.3364 -4.1879 -4.1879 -3.9490 -3.9490 -3.8581 -3.8581 -3.8333 -3.8333 -3.4570 -3.4570 -3.3759 -3.3759 -3.1854 -3.1854 -3.1043 -3.1043 -3.0738 -3.0738 -2.8396 -2.8396 -2.7970 -2.7970 -2.7676 -2.7676 -2.6714 -2.6714 -2.5998 -2.5998 -2.5830 -2.5830 -2.3988 -2.3988 -2.3554 -2.3554 -2.3195 -2.3195 -2.2477 -2.2477 -2.2052 -2.2052 -2.1684 -2.1684 -1.0987 -1.0987 -1.0242 -1.0242 -0.9745 -0.9745 -0.9229 -0.9229 -0.7606 -0.7606 -0.6720 -0.6720 -0.4173 -0.4173 -0.3915 -0.3915 -0.3384 -0.3384 -0.3018 -0.3018 -0.2765 -0.2765 -0.2072 -0.2072 -0.1613 -0.1613 -0.0911 -0.0911 0.1442 0.1442 0.1749 0.1749 0.2028 0.2028 0.3031 0.3031 0.3252 0.3252 0.3941 0.3941 0.4070 0.4070 0.4473 0.4473 0.8004 0.8004 0.8982 0.8982 0.9260 0.9260 1.3672 1.3672 1.5586 1.5586 1.8731 1.8731 1.9782 1.9782 2.3287 2.3287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9963 0.9963 0.9718 0.9718 0.0212 0.0212 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2713-0.0432 ( 10882 PWs) bands (ev): -22.3510 -22.3510 -22.1058 -22.1058 -21.9112 -21.9112 -21.8948 -21.8948 -21.8861 -21.8861 -21.8187 -21.8187 -21.8041 -21.8041 -21.7835 -21.7835 -21.7776 -21.7776 -21.7275 -21.7275 -15.4333 -15.4333 -15.4114 -15.4114 -15.3195 -15.3195 -15.3063 -15.3063 -5.8694 -5.8694 -5.6999 -5.6999 -5.4840 -5.4840 -5.2078 -5.2078 -5.1313 -5.1313 -4.9232 -4.9232 -4.5121 -4.5121 -4.4788 -4.4788 -4.3845 -4.3845 -4.3389 -4.3389 -4.2077 -4.2077 -4.1899 -4.1899 -4.0643 -4.0643 -3.9437 -3.9437 -3.7369 -3.7369 -3.6238 -3.6238 -3.2415 -3.2415 -3.1330 -3.1330 -2.9184 -2.9184 -2.8845 -2.8845 -2.8309 -2.8309 -2.7504 -2.7504 -2.7190 -2.7190 -2.6741 -2.6741 -2.5865 -2.5865 -2.5822 -2.5822 -2.5183 -2.5183 -2.4570 -2.4570 -2.3246 -2.3246 -2.2386 -2.2386 -2.2192 -2.2192 -2.1506 -2.1506 -1.2316 -1.2316 -1.0560 -1.0560 -1.0338 -1.0338 -0.9446 -0.9446 -0.7042 -0.7042 -0.6829 -0.6829 -0.4442 -0.4442 -0.4023 -0.4023 -0.3605 -0.3605 -0.3268 -0.3268 -0.2804 -0.2804 -0.2263 -0.2263 -0.1866 -0.1866 -0.1458 -0.1458 0.1582 0.1582 0.1996 0.1996 0.2656 0.2656 0.2888 0.2888 0.3123 0.3123 0.3384 0.3384 0.4044 0.4044 0.4315 0.4315 0.7123 0.7123 0.8813 0.8813 0.9914 0.9914 1.1618 1.1618 1.6522 1.6522 2.0561 2.0561 2.2094 2.2094 2.2319 2.2319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9775 0.9775 0.2547 0.2547 0.0586 0.0586 0.0109 0.0109 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2713 0.2539 ( 10892 PWs) bands (ev): -22.2887 -22.2887 -22.1930 -22.1930 -21.9078 -21.9078 -21.9062 -21.9062 -21.8550 -21.8550 -21.8303 -21.8303 -21.8014 -21.8014 -21.7828 -21.7828 -21.7681 -21.7681 -21.7282 -21.7282 -15.4490 -15.4490 -15.4378 -15.4378 -15.2930 -15.2930 -15.2890 -15.2890 -5.7760 -5.7760 -5.5286 -5.5286 -5.4236 -5.4236 -5.1807 -5.1807 -5.1207 -5.1207 -5.0911 -5.0911 -4.5986 -4.5986 -4.5049 -4.5049 -4.3072 -4.3072 -4.3038 -4.3038 -4.2737 -4.2737 -4.2006 -4.2006 -4.0074 -4.0074 -3.9743 -3.9743 -3.8800 -3.8800 -3.8357 -3.8357 -3.2723 -3.2723 -3.1122 -3.1122 -3.0852 -3.0852 -3.0391 -3.0391 -2.9812 -2.9812 -2.7071 -2.7071 -2.6516 -2.6516 -2.5540 -2.5540 -2.5380 -2.5380 -2.5296 -2.5296 -2.4860 -2.4860 -2.3990 -2.3990 -2.2725 -2.2725 -2.2498 -2.2498 -2.2129 -2.2129 -2.1848 -2.1848 -1.1750 -1.1750 -1.1118 -1.1118 -1.0400 -1.0400 -0.9313 -0.9313 -0.6707 -0.6707 -0.6355 -0.6355 -0.4166 -0.4166 -0.4060 -0.4060 -0.2865 -0.2865 -0.2011 -0.2011 -0.1841 -0.1841 -0.1735 -0.1735 -0.0312 -0.0312 0.0143 0.0143 0.0722 0.0722 0.1315 0.1315 0.2192 0.2192 0.2421 0.2421 0.2641 0.2641 0.3068 0.3068 0.3649 0.3649 0.3882 0.3882 0.7497 0.7497 0.8769 0.8769 1.1676 1.1676 1.2370 1.2370 1.7498 1.7498 1.8053 1.8053 2.0310 2.0310 2.1485 2.1485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9116 0.9116 0.6573 0.6573 0.2765 0.2765 0.0163 0.0163 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2713 0.5511 ( 10881 PWs) bands (ev): -22.2749 -22.2749 -22.1916 -22.1916 -21.9237 -21.9237 -21.9206 -21.9206 -21.8666 -21.8666 -21.8237 -21.8237 -21.7943 -21.7943 -21.7691 -21.7691 -21.7618 -21.7618 -21.7361 -21.7361 -15.4362 -15.4362 -15.4356 -15.4356 -15.3109 -15.3109 -15.2865 -15.2865 -5.8459 -5.8459 -5.3160 -5.3160 -5.2965 -5.2965 -5.1904 -5.1904 -5.0866 -5.0866 -4.9991 -4.9991 -4.8089 -4.8089 -4.6930 -4.6930 -4.3419 -4.3419 -4.3106 -4.3106 -4.1404 -4.1404 -4.1289 -4.1289 -4.0812 -4.0812 -3.9374 -3.9374 -3.9243 -3.9243 -3.8586 -3.8586 -3.3564 -3.3564 -3.2331 -3.2331 -3.1731 -3.1731 -3.0718 -3.0718 -2.9477 -2.9477 -2.7820 -2.7820 -2.6646 -2.6646 -2.6020 -2.6020 -2.5144 -2.5144 -2.4887 -2.4887 -2.4290 -2.4290 -2.3704 -2.3704 -2.2721 -2.2721 -2.2336 -2.2336 -2.1715 -2.1715 -2.1648 -2.1648 -1.1592 -1.1592 -1.0114 -1.0114 -0.9851 -0.9851 -0.9355 -0.9355 -0.7335 -0.7335 -0.6281 -0.6281 -0.4260 -0.4260 -0.3148 -0.3148 -0.2946 -0.2946 -0.2622 -0.2622 -0.2317 -0.2317 -0.1684 -0.1684 -0.0263 -0.0263 0.0419 0.0419 0.1144 0.1144 0.1467 0.1467 0.1922 0.1922 0.2254 0.2254 0.3040 0.3040 0.3428 0.3428 0.3656 0.3656 0.4121 0.4121 0.8202 0.8202 0.8603 0.8603 1.3046 1.3046 1.3504 1.3504 1.4089 1.4089 1.8703 1.8703 1.9794 1.9794 2.0614 2.0614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9869 0.9869 0.8679 0.8679 0.0199 0.0199 0.0012 0.0012 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2713-0.6376 ( 10871 PWs) bands (ev): -22.3376 -22.3376 -22.0850 -22.0850 -21.9473 -21.9473 -21.9204 -21.9204 -21.8979 -21.8979 -21.8058 -21.8058 -21.8011 -21.8011 -21.7680 -21.7680 -21.7535 -21.7535 -21.7453 -21.7453 -15.4079 -15.4079 -15.3976 -15.3976 -15.3501 -15.3501 -15.3155 -15.3155 -5.9565 -5.9565 -5.4396 -5.4396 -5.2979 -5.2979 -5.2026 -5.2026 -5.0860 -5.0860 -4.9364 -4.9364 -4.6532 -4.6532 -4.6066 -4.6066 -4.4118 -4.4118 -4.3464 -4.3464 -4.3276 -4.3276 -4.2063 -4.2063 -3.9600 -3.9600 -3.8382 -3.8382 -3.8075 -3.8075 -3.6180 -3.6180 -3.3741 -3.3741 -3.1540 -3.1540 -3.1163 -3.1163 -3.0525 -3.0525 -2.9137 -2.9137 -2.7945 -2.7945 -2.7253 -2.7253 -2.6232 -2.6232 -2.6111 -2.6111 -2.5451 -2.5451 -2.4410 -2.4410 -2.3867 -2.3867 -2.2984 -2.2984 -2.2591 -2.2591 -2.1773 -2.1773 -2.1537 -2.1537 -1.1278 -1.1278 -0.9770 -0.9770 -0.9607 -0.9607 -0.9393 -0.9393 -0.7775 -0.7775 -0.6971 -0.6971 -0.4433 -0.4433 -0.3489 -0.3489 -0.3046 -0.3046 -0.2945 -0.2945 -0.2518 -0.2518 -0.2092 -0.2092 -0.1715 -0.1715 -0.1335 -0.1335 0.1340 0.1340 0.1823 0.1823 0.2167 0.2167 0.2838 0.2838 0.3314 0.3314 0.3886 0.3886 0.3995 0.3995 0.4703 0.4703 0.8116 0.8116 0.8641 0.8641 0.9854 0.9854 1.4672 1.4672 1.4856 1.4856 1.8323 1.8323 2.0447 2.0447 2.2426 2.2426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9936 0.9936 0.9257 0.9257 0.0824 0.0824 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2713-0.3404 ( 10878 PWs) bands (ev): -22.3667 -22.3667 -22.0325 -22.0325 -21.9685 -21.9685 -21.9055 -21.9055 -21.8944 -21.8944 -21.8132 -21.8132 -21.7957 -21.7957 -21.7833 -21.7833 -21.7669 -21.7669 -21.7338 -21.7338 -15.3960 -15.3960 -15.3660 -15.3660 -15.3629 -15.3629 -15.3471 -15.3471 -5.9913 -5.9913 -5.6148 -5.6148 -5.4137 -5.4137 -5.2117 -5.2117 -5.1549 -5.1549 -4.8478 -4.8478 -4.5080 -4.5080 -4.4725 -4.4725 -4.4184 -4.4184 -4.3496 -4.3496 -4.2950 -4.2950 -4.2355 -4.2355 -3.9931 -3.9931 -3.9025 -3.9025 -3.7064 -3.7064 -3.4673 -3.4673 -3.3373 -3.3373 -3.1309 -3.1309 -2.9568 -2.9568 -2.9160 -2.9160 -2.8373 -2.8373 -2.7665 -2.7665 -2.7451 -2.7451 -2.7102 -2.7102 -2.6487 -2.6487 -2.5616 -2.5616 -2.5193 -2.5193 -2.4488 -2.4488 -2.3299 -2.3299 -2.2327 -2.2327 -2.1820 -2.1820 -2.1239 -2.1239 -1.0969 -1.0969 -1.0319 -1.0319 -0.9597 -0.9597 -0.9468 -0.9468 -0.8393 -0.8393 -0.7979 -0.7979 -0.4626 -0.4626 -0.3969 -0.3969 -0.3391 -0.3391 -0.3335 -0.3335 -0.3207 -0.3207 -0.2914 -0.2914 -0.2070 -0.2070 -0.1755 -0.1755 0.1772 0.1772 0.2096 0.2096 0.2596 0.2596 0.3079 0.3079 0.3414 0.3414 0.3735 0.3735 0.4111 0.4111 0.4905 0.4905 0.7367 0.7367 0.8624 0.8624 0.9024 0.9024 1.2821 1.2821 1.5659 1.5659 2.0505 2.0505 2.1115 2.1115 2.3593 2.3593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.9545 0.9545 0.3463 0.3463 0.0150 0.0150 0.0013 0.0013 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0410-0.3282 ( 10890 PWs) bands (ev): -22.2427 -22.2427 -22.2423 -22.2423 -21.9108 -21.9108 -21.9106 -21.9106 -21.8313 -21.8313 -21.8313 -21.8313 -21.8036 -21.8036 -21.8028 -21.8028 -21.7434 -21.7434 -21.7431 -21.7431 -15.4445 -15.4445 -15.4443 -15.4443 -15.2900 -15.2900 -15.2898 -15.2898 -5.6702 -5.6702 -5.6697 -5.6697 -5.2309 -5.2309 -5.2306 -5.2306 -5.0701 -5.0701 -5.0699 -5.0699 -4.7192 -4.7192 -4.7190 -4.7190 -4.2412 -4.2412 -4.2410 -4.2410 -4.1673 -4.1673 -4.1672 -4.1672 -4.0045 -4.0045 -4.0041 -4.0041 -3.9330 -3.9330 -3.9328 -3.9328 -3.2129 -3.2129 -3.2126 -3.2126 -3.0305 -3.0305 -3.0300 -3.0300 -2.8372 -2.8372 -2.8370 -2.8370 -2.6414 -2.6414 -2.6409 -2.6409 -2.5619 -2.5619 -2.5618 -2.5618 -2.4277 -2.4277 -2.4276 -2.4276 -2.2322 -2.2322 -2.2321 -2.2321 -2.1977 -2.1977 -2.1973 -2.1973 -1.1258 -1.1258 -1.1252 -1.1252 -0.9682 -0.9682 -0.9679 -0.9679 -0.6800 -0.6800 -0.6798 -0.6798 -0.4050 -0.4050 -0.4049 -0.4049 -0.2225 -0.2225 -0.2224 -0.2224 -0.1387 -0.1387 -0.1384 -0.1384 -0.0414 -0.0414 -0.0411 -0.0411 0.0849 0.0849 0.0852 0.0852 0.2383 0.2383 0.2386 0.2386 0.2716 0.2716 0.2719 0.2719 0.3853 0.3853 0.3855 0.3855 0.8137 0.8137 0.8142 0.8142 1.3357 1.3357 1.3358 1.3358 1.6524 1.6524 1.6526 1.6526 2.0778 2.0778 2.0784 2.0784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7178 0.7178 0.7123 0.7123 0.1805 0.1805 0.1768 0.1768 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0410-0.0311 ( 10889 PWs) bands (ev): -22.3173 -22.3173 -22.1475 -22.1475 -21.9233 -21.9233 -21.9035 -21.9035 -21.8726 -21.8726 -21.8170 -21.8170 -21.7989 -21.7989 -21.7863 -21.7863 -21.7550 -21.7550 -21.7401 -21.7401 -15.4354 -15.4354 -15.4247 -15.4247 -15.3144 -15.3144 -15.2954 -15.2954 -5.8339 -5.8339 -5.6144 -5.6144 -5.3196 -5.3196 -5.1718 -5.1718 -5.0826 -5.0826 -5.0040 -5.0040 -4.7187 -4.7187 -4.5252 -4.5252 -4.3805 -4.3805 -4.2985 -4.2985 -4.2230 -4.2230 -4.1789 -4.1789 -3.9921 -3.9921 -3.9411 -3.9411 -3.9241 -3.9241 -3.7118 -3.7118 -3.2569 -3.2569 -3.1931 -3.1931 -3.1156 -3.1156 -2.8918 -2.8918 -2.8581 -2.8581 -2.7812 -2.7812 -2.7206 -2.7206 -2.6185 -2.6185 -2.5532 -2.5532 -2.5202 -2.5202 -2.4825 -2.4825 -2.4526 -2.4526 -2.3100 -2.3100 -2.2189 -2.2189 -2.2004 -2.2004 -2.1808 -2.1808 -1.1314 -1.1314 -1.1017 -1.1017 -0.9811 -0.9811 -0.9360 -0.9360 -0.7064 -0.7064 -0.6639 -0.6639 -0.4252 -0.4252 -0.3369 -0.3369 -0.3290 -0.3290 -0.2627 -0.2627 -0.2491 -0.2491 -0.2090 -0.2090 -0.1795 -0.1795 -0.0370 -0.0370 0.1442 0.1442 0.1727 0.1727 0.2384 0.2384 0.2619 0.2619 0.3096 0.3096 0.3494 0.3494 0.3758 0.3758 0.4080 0.4080 0.7663 0.7663 0.8664 0.8664 1.0998 1.0998 1.3094 1.3094 1.5567 1.5567 1.9602 1.9602 2.0470 2.0470 2.1675 2.1675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9968 0.9968 0.7164 0.7164 0.3093 0.3093 0.0133 0.0133 0.0007 0.0007 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0410 0.2661 ( 10887 PWs) bands (ev): -22.3579 -22.3579 -22.0541 -22.0541 -21.9567 -21.9567 -21.9207 -21.9207 -21.8840 -21.8840 -21.8177 -21.8177 -21.7891 -21.7891 -21.7725 -21.7725 -21.7630 -21.7630 -21.7453 -21.7453 -15.4027 -15.4027 -15.3817 -15.3817 -15.3567 -15.3567 -15.3305 -15.3305 -5.9746 -5.9746 -5.6739 -5.6739 -5.2151 -5.2151 -5.1778 -5.1778 -5.0544 -5.0544 -4.9068 -4.9068 -4.8402 -4.8402 -4.5144 -4.5144 -4.3603 -4.3603 -4.3302 -4.3302 -4.2246 -4.2246 -4.1935 -4.1935 -3.9880 -3.9880 -3.9155 -3.9155 -3.8201 -3.8201 -3.4231 -3.4231 -3.2556 -3.2556 -3.2376 -3.2376 -3.1453 -3.1453 -2.9564 -2.9564 -2.7829 -2.7829 -2.7310 -2.7310 -2.7064 -2.7064 -2.6896 -2.6896 -2.5862 -2.5862 -2.5726 -2.5726 -2.4498 -2.4498 -2.4071 -2.4071 -2.3654 -2.3654 -2.2409 -2.2409 -2.2090 -2.2090 -2.1570 -2.1570 -1.1069 -1.1069 -1.0729 -1.0729 -0.9513 -0.9513 -0.9042 -0.9042 -0.8178 -0.8178 -0.7562 -0.7562 -0.4572 -0.4572 -0.4107 -0.4107 -0.3700 -0.3700 -0.3496 -0.3496 -0.3039 -0.3039 -0.2361 -0.2361 -0.1861 -0.1861 -0.1141 -0.1141 0.1699 0.1699 0.1926 0.1926 0.2361 0.2361 0.2956 0.2956 0.3403 0.3403 0.3830 0.3830 0.4391 0.4391 0.4480 0.4480 0.7695 0.7695 0.8901 0.8901 0.9145 0.9145 1.3178 1.3178 1.5672 1.5672 1.9567 1.9567 2.0412 2.0412 2.3825 2.3825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.9865 0.9865 0.7495 0.7495 0.0363 0.0363 0.0014 0.0014 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2918-0.1209 ( 10889 PWs) bands (ev): -22.2556 -22.2556 -22.2260 -22.2260 -21.9115 -21.9115 -21.9096 -21.9096 -21.8519 -21.8519 -21.8255 -21.8255 -21.8051 -21.8051 -21.7757 -21.7757 -21.7632 -21.7632 -21.7379 -21.7379 -15.4252 -15.4252 -15.4192 -15.4192 -15.3161 -15.3161 -15.3098 -15.3098 -5.7522 -5.7522 -5.5560 -5.5560 -5.3041 -5.3041 -5.1867 -5.1867 -5.1393 -5.1393 -5.0429 -5.0429 -4.7301 -4.7301 -4.5849 -4.5849 -4.3011 -4.3011 -4.2345 -4.2345 -4.2028 -4.2028 -4.1608 -4.1608 -3.9989 -3.9989 -3.9903 -3.9903 -3.9509 -3.9509 -3.8699 -3.8699 -3.2881 -3.2881 -3.1399 -3.1399 -3.0820 -3.0820 -3.0059 -3.0059 -2.9149 -2.9149 -2.7925 -2.7925 -2.6928 -2.6928 -2.6165 -2.6165 -2.5443 -2.5443 -2.4998 -2.4998 -2.4737 -2.4737 -2.4061 -2.4061 -2.2495 -2.2495 -2.2392 -2.2392 -2.1897 -2.1897 -2.1681 -2.1681 -1.1979 -1.1979 -1.0453 -1.0453 -0.9665 -0.9665 -0.9342 -0.9342 -0.7172 -0.7172 -0.6717 -0.6717 -0.3811 -0.3811 -0.3649 -0.3649 -0.3388 -0.3388 -0.2971 -0.2971 -0.2470 -0.2470 -0.2173 -0.2173 -0.0539 -0.0539 0.0054 0.0054 0.0790 0.0790 0.1035 0.1035 0.2153 0.2153 0.2591 0.2591 0.3295 0.3295 0.3514 0.3514 0.3750 0.3750 0.4188 0.4188 0.7778 0.7778 0.8526 0.8526 1.2782 1.2782 1.3666 1.3666 1.6335 1.6335 1.7749 1.7749 1.9694 1.9694 2.1468 2.1468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9324 0.9324 0.3547 0.3547 0.0031 0.0031 0.0006 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2918 0.1763 ( 10878 PWs) bands (ev): -22.3193 -22.3193 -22.1430 -22.1430 -21.9222 -21.9222 -21.8988 -21.8988 -21.8810 -21.8810 -21.8215 -21.8215 -21.7895 -21.7895 -21.7793 -21.7793 -21.7658 -21.7658 -21.7413 -21.7413 -15.3903 -15.3903 -15.3709 -15.3709 -15.3600 -15.3600 -15.3506 -15.3506 -5.8396 -5.8396 -5.6246 -5.6246 -5.3365 -5.3365 -5.1873 -5.1873 -5.0625 -5.0625 -5.0012 -5.0012 -4.7221 -4.7221 -4.4889 -4.4889 -4.3695 -4.3695 -4.3011 -4.3011 -4.2002 -4.2002 -4.1967 -4.1967 -4.0136 -4.0136 -3.9188 -3.9188 -3.8776 -3.8776 -3.7046 -3.7046 -3.2764 -3.2764 -3.1792 -3.1792 -3.0790 -3.0790 -2.9057 -2.9057 -2.8556 -2.8556 -2.8013 -2.8013 -2.6899 -2.6899 -2.6503 -2.6503 -2.6136 -2.6136 -2.5384 -2.5384 -2.4905 -2.4905 -2.4101 -2.4101 -2.2975 -2.2975 -2.2094 -2.2094 -2.1939 -2.1939 -2.1440 -2.1440 -1.1662 -1.1662 -1.0160 -1.0160 -0.9463 -0.9463 -0.8992 -0.8992 -0.8196 -0.8196 -0.7874 -0.7874 -0.4428 -0.4428 -0.3889 -0.3889 -0.3571 -0.3571 -0.2879 -0.2879 -0.2603 -0.2603 -0.2359 -0.2359 -0.1936 -0.1936 -0.0765 -0.0765 0.1366 0.1366 0.1764 0.1764 0.2454 0.2454 0.2757 0.2757 0.3219 0.3219 0.3549 0.3549 0.4116 0.4116 0.4739 0.4739 0.7620 0.7620 0.8661 0.8661 1.0919 1.0919 1.3873 1.3873 1.5447 1.5447 1.9247 1.9247 2.0952 2.0952 2.1819 2.1819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9959 0.9959 0.6017 0.6017 0.1397 0.1397 0.0054 0.0054 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2918 0.4735 ( 10882 PWs) bands (ev): -22.3483 -22.3483 -22.0616 -22.0616 -21.9586 -21.9586 -21.9232 -21.9232 -21.8939 -21.8939 -21.8073 -21.8073 -21.8012 -21.8012 -21.7613 -21.7613 -21.7570 -21.7570 -21.7493 -21.7493 -15.4099 -15.4099 -15.3959 -15.3959 -15.3495 -15.3495 -15.3158 -15.3158 -5.9760 -5.9760 -5.5594 -5.5594 -5.2165 -5.2165 -5.1704 -5.1704 -5.0459 -5.0459 -4.9183 -4.9183 -4.8465 -4.8465 -4.4897 -4.4897 -4.4167 -4.4167 -4.3418 -4.3418 -4.3111 -4.3111 -4.1967 -4.1967 -3.9570 -3.9570 -3.8642 -3.8642 -3.8328 -3.8328 -3.5027 -3.5027 -3.3457 -3.3457 -3.1746 -3.1746 -3.1117 -3.1117 -3.0434 -3.0434 -2.8418 -2.8418 -2.7804 -2.7804 -2.7398 -2.7398 -2.6611 -2.6611 -2.6040 -2.6040 -2.5872 -2.5872 -2.4088 -2.4088 -2.3771 -2.3771 -2.3228 -2.3228 -2.2429 -2.2429 -2.1896 -2.1896 -2.1803 -2.1803 -1.1092 -1.1092 -1.0254 -1.0254 -0.9646 -0.9646 -0.9190 -0.9190 -0.7782 -0.7782 -0.7067 -0.7067 -0.4332 -0.4332 -0.3718 -0.3718 -0.3410 -0.3410 -0.3154 -0.3154 -0.2843 -0.2843 -0.2191 -0.2191 -0.1762 -0.1762 -0.1083 -0.1083 0.1509 0.1509 0.1832 0.1832 0.2127 0.2127 0.2951 0.2951 0.3324 0.3324 0.3925 0.3925 0.4100 0.4100 0.4606 0.4606 0.7971 0.7971 0.8861 0.8861 0.9384 0.9384 1.3816 1.3816 1.5393 1.5393 1.8926 1.8926 2.0059 2.0059 2.3206 2.3206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9932 0.9932 0.9433 0.9433 0.0377 0.0377 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2918-0.7152 ( 10868 PWs) bands (ev): -22.3399 -22.3399 -22.0696 -22.0696 -21.9601 -21.9601 -21.9253 -21.9253 -21.9027 -21.9027 -21.8080 -21.8080 -21.7932 -21.7932 -21.7679 -21.7679 -21.7482 -21.7482 -21.7470 -21.7470 -15.4412 -15.4412 -15.4306 -15.4306 -15.3177 -15.3177 -15.2795 -15.2795 -5.9769 -5.9769 -5.4113 -5.4113 -5.2293 -5.2293 -5.1448 -5.1448 -5.0568 -5.0568 -4.9340 -4.9340 -4.8422 -4.8422 -4.5661 -4.5661 -4.4251 -4.4251 -4.4051 -4.4051 -4.3345 -4.3345 -4.1724 -4.1724 -3.9463 -3.9463 -3.8624 -3.8624 -3.8560 -3.8560 -3.5351 -3.5351 -3.3652 -3.3652 -3.2142 -3.2142 -3.1547 -3.1547 -3.1013 -3.1013 -2.8659 -2.8659 -2.8131 -2.8131 -2.7856 -2.7856 -2.6334 -2.6334 -2.6091 -2.6091 -2.5527 -2.5527 -2.4044 -2.4044 -2.3348 -2.3348 -2.3095 -2.3095 -2.2363 -2.2363 -2.1905 -2.1905 -2.1391 -2.1391 -1.0883 -1.0883 -1.0088 -1.0088 -0.9836 -0.9836 -0.9358 -0.9358 -0.7593 -0.7593 -0.6186 -0.6186 -0.4727 -0.4727 -0.3365 -0.3365 -0.3102 -0.3102 -0.2323 -0.2323 -0.2198 -0.2198 -0.1534 -0.1534 -0.1396 -0.1396 -0.0148 -0.0148 0.1330 0.1330 0.1667 0.1667 0.2003 0.2003 0.2949 0.2949 0.3092 0.3092 0.3394 0.3394 0.3553 0.3553 0.4446 0.4446 0.7987 0.7987 0.9130 0.9130 0.9553 0.9553 1.3394 1.3394 1.5686 1.5686 1.8286 1.8286 1.9572 1.9572 2.2761 2.2761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9980 0.9980 0.9764 0.9764 0.0382 0.0382 0.0136 0.0136 0.0015 0.0015 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2918-0.4181 ( 10878 PWs) bands (ev): -22.2971 -22.2971 -22.1635 -22.1635 -21.9273 -21.9273 -21.9189 -21.9189 -21.8734 -21.8734 -21.8184 -21.8184 -21.7937 -21.7937 -21.7802 -21.7802 -21.7493 -21.7493 -21.7403 -21.7403 -15.4452 -15.4452 -15.4413 -15.4413 -15.3044 -15.3044 -15.2776 -15.2776 -5.8664 -5.8664 -5.4045 -5.4045 -5.2830 -5.2830 -5.1057 -5.1057 -5.0664 -5.0664 -5.0393 -5.0393 -4.7997 -4.7997 -4.6768 -4.6768 -4.3480 -4.3480 -4.3281 -4.3281 -4.2068 -4.2068 -4.1657 -4.1657 -3.9963 -3.9963 -3.9399 -3.9399 -3.8958 -3.8958 -3.8286 -3.8286 -3.3495 -3.3495 -3.2039 -3.2039 -3.1527 -3.1527 -3.0961 -3.0961 -2.9029 -2.9029 -2.7777 -2.7777 -2.6614 -2.6614 -2.6487 -2.6487 -2.5378 -2.5378 -2.4793 -2.4793 -2.4311 -2.4311 -2.3941 -2.3941 -2.2909 -2.2909 -2.2116 -2.2116 -2.1808 -2.1808 -2.1636 -2.1636 -1.1030 -1.1030 -1.0608 -1.0608 -0.9705 -0.9705 -0.9516 -0.9516 -0.7380 -0.7380 -0.6307 -0.6307 -0.4596 -0.4596 -0.3132 -0.3132 -0.2779 -0.2779 -0.2543 -0.2543 -0.1937 -0.1937 -0.1014 -0.1014 -0.0650 -0.0650 0.0207 0.0207 0.1335 0.1335 0.1622 0.1622 0.2209 0.2209 0.2434 0.2434 0.2693 0.2693 0.2852 0.2852 0.3476 0.3476 0.4276 0.4276 0.8129 0.8129 0.8612 0.8612 1.1833 1.1833 1.3637 1.3637 1.4418 1.4418 1.9206 1.9206 1.9449 1.9449 2.1120 2.1120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9985 0.9985 0.9014 0.9014 0.6357 0.6357 0.2069 0.2069 0.0748 0.0748 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4607-0.7430 ( 10902 PWs) bands (ev): -22.2535 -22.2535 -22.2263 -22.2263 -21.9119 -21.9119 -21.9073 -21.9073 -21.8619 -21.8619 -21.8152 -21.8152 -21.7949 -21.7949 -21.7945 -21.7945 -21.7551 -21.7551 -21.7420 -21.7420 -15.3743 -15.3743 -15.3702 -15.3702 -15.3654 -15.3654 -15.3621 -15.3621 -5.7770 -5.7770 -5.4515 -5.4515 -5.4131 -5.4131 -5.1971 -5.1971 -5.0840 -5.0840 -5.0033 -5.0033 -4.7587 -4.7587 -4.6918 -4.6918 -4.2311 -4.2311 -4.1998 -4.1998 -4.1682 -4.1682 -4.1547 -4.1547 -4.0247 -4.0247 -4.0163 -4.0163 -3.9679 -3.9679 -3.8024 -3.8024 -3.3062 -3.3062 -3.1236 -3.1236 -3.0112 -3.0112 -2.9575 -2.9575 -2.9514 -2.9514 -2.8603 -2.8603 -2.6860 -2.6860 -2.6408 -2.6408 -2.6208 -2.6208 -2.5694 -2.5694 -2.4413 -2.4413 -2.3506 -2.3506 -2.2800 -2.2800 -2.2303 -2.2303 -2.1455 -2.1455 -2.1435 -2.1435 -1.2205 -1.2205 -0.9732 -0.9732 -0.9414 -0.9414 -0.8741 -0.8741 -0.8249 -0.8249 -0.7835 -0.7835 -0.4536 -0.4536 -0.3494 -0.3494 -0.3301 -0.3301 -0.2957 -0.2957 -0.2463 -0.2463 -0.2379 -0.2379 -0.0792 -0.0792 -0.0232 -0.0232 0.0577 0.0577 0.1023 0.1023 0.2309 0.2309 0.2829 0.2829 0.3068 0.3068 0.3319 0.3319 0.3944 0.3944 0.4867 0.4867 0.7678 0.7678 0.8737 0.8737 1.3622 1.3622 1.4424 1.4424 1.6048 1.6048 1.7822 1.7822 1.8274 1.8274 2.2212 2.2212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8138 0.8138 0.0875 0.0875 0.0163 0.0163 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4607-0.4458 ( 10896 PWs) bands (ev): -22.2995 -22.2995 -22.1590 -22.1590 -21.9254 -21.9254 -21.9184 -21.9184 -21.8768 -21.8768 -21.8131 -21.8131 -21.8025 -21.8025 -21.7686 -21.7686 -21.7569 -21.7569 -21.7422 -21.7422 -15.4146 -15.4146 -15.4113 -15.4113 -15.3357 -15.3357 -15.3091 -15.3091 -5.8698 -5.8698 -5.3863 -5.3863 -5.3350 -5.3350 -5.1792 -5.1792 -5.0337 -5.0337 -5.0010 -5.0010 -4.7519 -4.7519 -4.7046 -4.7046 -4.3390 -4.3390 -4.2950 -4.2950 -4.2124 -4.2124 -4.1762 -4.1762 -4.0150 -4.0150 -3.9270 -3.9270 -3.8364 -3.8364 -3.8131 -3.8131 -3.3508 -3.3508 -3.1897 -3.1897 -3.1020 -3.1020 -3.0494 -3.0494 -2.9612 -2.9612 -2.8042 -2.8042 -2.6773 -2.6773 -2.6227 -2.6227 -2.5593 -2.5593 -2.4864 -2.4864 -2.4511 -2.4511 -2.3942 -2.3942 -2.2870 -2.2870 -2.2509 -2.2509 -2.1638 -2.1638 -2.1450 -2.1450 -1.1823 -1.1823 -0.9868 -0.9868 -0.9575 -0.9575 -0.9193 -0.9193 -0.7624 -0.7624 -0.6733 -0.6733 -0.4107 -0.4107 -0.3595 -0.3595 -0.2931 -0.2931 -0.2788 -0.2788 -0.2587 -0.2587 -0.2188 -0.2188 -0.0996 -0.0996 -0.0531 -0.0531 0.1178 0.1178 0.1590 0.1590 0.2093 0.2093 0.2497 0.2497 0.3288 0.3288 0.3744 0.3744 0.3853 0.3853 0.4506 0.4506 0.8062 0.8062 0.8636 0.8636 1.1833 1.1833 1.4576 1.4576 1.4694 1.4694 1.7848 1.7848 2.0604 2.0604 2.1046 2.1046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9988 0.9988 0.9552 0.9552 0.5232 0.5232 0.0033 0.0033 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4607-0.1486 ( 10859 PWs) bands (ev): -22.3293 -22.3293 -22.0765 -22.0765 -21.9612 -21.9612 -21.9330 -21.9330 -21.9091 -21.9091 -21.8110 -21.8110 -21.7820 -21.7820 -21.7640 -21.7640 -21.7539 -21.7539 -21.7424 -21.7424 -15.4441 -15.4441 -15.4363 -15.4363 -15.3148 -15.3148 -15.2733 -15.2733 -5.9772 -5.9772 -5.2489 -5.2489 -5.1473 -5.1473 -5.1394 -5.1394 -4.9775 -4.9775 -4.9711 -4.9711 -4.9077 -4.9077 -4.7910 -4.7910 -4.4752 -4.4752 -4.3716 -4.3716 -4.3197 -4.3197 -4.1572 -4.1572 -3.9207 -3.9207 -3.8842 -3.8842 -3.7965 -3.7965 -3.5821 -3.5821 -3.4285 -3.4285 -3.2805 -3.2805 -3.1957 -3.1957 -3.1807 -3.1807 -2.8857 -2.8857 -2.8279 -2.8279 -2.8063 -2.8063 -2.6301 -2.6301 -2.6068 -2.6068 -2.5240 -2.5240 -2.3725 -2.3725 -2.3068 -2.3068 -2.2728 -2.2728 -2.2129 -2.2129 -2.1787 -2.1787 -2.1314 -2.1314 -1.0734 -1.0734 -0.9886 -0.9886 -0.9511 -0.9511 -0.9324 -0.9324 -0.7882 -0.7882 -0.6051 -0.6051 -0.5076 -0.5076 -0.3173 -0.3173 -0.2947 -0.2947 -0.2204 -0.2204 -0.1821 -0.1821 -0.1010 -0.1010 -0.0841 -0.0841 0.0171 0.0171 0.1178 0.1178 0.1591 0.1591 0.1830 0.1830 0.2820 0.2820 0.2989 0.2989 0.3199 0.3199 0.3434 0.3434 0.4550 0.4550 0.8559 0.8559 0.9176 0.9176 0.9798 0.9798 1.4087 1.4087 1.5336 1.5336 1.7302 1.7302 1.9059 1.9059 2.2339 2.2339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9988 0.9988 0.9933 0.9933 0.0929 0.0929 0.0287 0.0287 0.0063 0.0063 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2510 ev ! total energy = -860.57537217 Ry Harris-Foulkes estimate = -860.57537217 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -472.33355251 Ry hartree contribution = 313.33939521 Ry xc contribution = -245.01743360 Ry ewald contribution = -456.56175070 Ry smearing contrib. (-TS) = -0.00203058 Ry convergence has been achieved in 46 iterations Writing output data file Fe2O2F5.save init_run : 10.47s CPU 10.76s WALL ( 1 calls) electrons : 1120.02s CPU 1131.71s WALL ( 1 calls) Called by init_run: wfcinit : 9.99s CPU 10.18s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 926.00s CPU 935.65s WALL ( 46 calls) sum_band : 188.51s CPU 190.51s WALL ( 46 calls) v_of_rho : 0.57s CPU 0.56s WALL ( 47 calls) v_h : 0.04s CPU 0.05s WALL ( 47 calls) v_xc : 0.52s CPU 0.51s WALL ( 47 calls) newd : 4.08s CPU 4.11s WALL ( 47 calls) mix_rho : 0.51s CPU 0.52s WALL ( 46 calls) Called by c_bands: init_us_2 : 1.47s CPU 1.58s WALL ( 3906 calls) cegterg : 904.56s CPU 913.41s WALL ( 1932 calls) Called by sum_band: sum_band:bec : 13.81s CPU 13.69s WALL ( 1932 calls) addusdens : 2.61s CPU 2.63s WALL ( 46 calls) Called by *egterg: h_psi : 639.00s CPU 647.63s WALL ( 4492 calls) s_psi : 51.94s CPU 52.00s WALL ( 4492 calls) g_psi : 0.52s CPU 0.61s WALL ( 2518 calls) cdiaghg : 131.98s CPU 132.41s WALL ( 4450 calls) cegterg:over : 33.41s CPU 33.36s WALL ( 2518 calls) cegterg:upda : 16.05s CPU 15.89s WALL ( 2518 calls) cegterg:last : 11.89s CPU 11.90s WALL ( 1932 calls) cdiaghg:chol : 5.60s CPU 5.71s WALL ( 4450 calls) cdiaghg:inve : 4.48s CPU 4.39s WALL ( 4450 calls) cdiaghg:para : 8.82s CPU 9.03s WALL ( 8900 calls) Called by h_psi: h_psi:vloc : 547.51s CPU 556.03s WALL ( 4492 calls) h_psi:vnl : 89.86s CPU 89.96s WALL ( 4492 calls) add_vuspsi : 43.10s CPU 43.20s WALL ( 4492 calls) General routines calbec : 68.87s CPU 69.03s WALL ( 6424 calls) fft : 1.41s CPU 1.51s WALL ( 1441 calls) ffts : 0.17s CPU 0.18s WALL ( 372 calls) fftw : 657.11s CPU 667.24s WALL ( 3052988 calls) interpolate : 0.59s CPU 0.57s WALL ( 372 calls) Parallel routines fft_scatter : 434.46s CPU 440.38s WALL ( 3054801 calls) PWSCF : 19m 8.03s CPU 19m24.40s WALL This run was terminated on: 17:35:20 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=