Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:59: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 121 70 19 6693 2947 439 Max 122 71 20 6699 2977 445 Sum 4373 2539 717 241057 106589 15953 bravais-lattice index = 14 lattice parameter (alat) = 13.2526 a.u. unit-cell volume = 2447.8935 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 47.0000 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)= 13.252648 celldm(2)= 1.026950 celldm(3)= 1.145302 celldm(4)= -0.249704 celldm(5)= -0.104528 celldm(6)= -0.331503 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.340437 0.968880 0.000000 ) a(3) = ( -0.119717 -0.345192 1.085461 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.351371 0.222032 ) b(2) = ( 0.000000 1.032119 0.328228 ) b(3) = ( 0.000000 0.000000 0.921267 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) P 5.00 30.97380 P( 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= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3070891), wk = 0.0416667 k( 3) = ( 0.0000000 0.2580298 0.0820571), wk = 0.0416667 k( 4) = ( 0.0000000 0.2580298 0.3891462), wk = 0.0416667 k( 5) = ( 0.0000000 0.2580298 -0.2250320), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5160596 -0.1641142), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5160596 0.1429749), wk = 0.0416667 k( 8) = ( 0.2500000 0.0878428 0.0555080), wk = 0.0416667 k( 9) = ( 0.2500000 0.0878428 0.3625971), wk = 0.0416667 k( 10) = ( 0.2500000 0.0878428 -0.2515811), wk = 0.0416667 k( 11) = ( 0.2500000 0.3458726 0.1375651), wk = 0.0416667 k( 12) = ( 0.2500000 0.3458726 0.4446542), wk = 0.0416667 k( 13) = ( 0.2500000 0.3458726 -0.1695240), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4282168 -0.1086062), wk = 0.0416667 k( 15) = ( 0.2500000 -0.4282168 0.1984829), wk = 0.0416667 k( 16) = ( 0.2500000 -0.4282168 -0.4156953), wk = 0.0416667 k( 17) = ( 0.2500000 -0.1701870 -0.0265491), wk = 0.0416667 k( 18) = ( 0.2500000 -0.1701870 0.2805400), wk = 0.0416667 k( 19) = ( 0.2500000 -0.1701870 -0.3336382), wk = 0.0416667 k( 20) = ( -0.5000000 -0.1756855 -0.1110160), wk = 0.0208333 k( 21) = ( -0.5000000 -0.1756855 0.1960731), wk = 0.0416667 k( 22) = ( -0.5000000 0.0823443 -0.0289589), wk = 0.0416667 k( 23) = ( -0.5000000 0.0823443 0.2781302), wk = 0.0416667 k( 24) = ( -0.5000000 0.0823443 -0.3360480), wk = 0.0416667 k( 25) = ( -0.5000000 -0.6917451 -0.2751302), wk = 0.0208333 k( 26) = ( -0.5000000 -0.6917451 0.0319589), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 241057 G-vectors FFT dimensions: ( 75, 80, 90) Smooth grid: 106589 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.87 Mb ( 746, 164) NL pseudopotentials 2.45 Mb ( 373, 430) Each V/rho on FFT grid 0.27 Mb ( 18000) Each G-vector array 0.05 Mb ( 6695) G-vector shells 0.05 Mb ( 6539) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.47 Mb ( 746, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 2.15 Mb ( 430, 2, 164) Arrays for rho mixing 2.20 Mb ( 18000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 135.96527, renormalised to 136.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 14.3 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 total cpu time spent up to now is 66.0 secs total energy = -697.39975672 Ry Harris-Foulkes estimate = -701.35687620 Ry estimated scf accuracy < 5.18456579 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.0 total cpu time spent up to now is 112.8 secs total energy = -696.41329303 Ry Harris-Foulkes estimate = -707.08215730 Ry estimated scf accuracy < 33.87893856 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.1 total cpu time spent up to now is 154.5 secs total energy = -699.59831047 Ry Harris-Foulkes estimate = -701.01558148 Ry estimated scf accuracy < 4.92484545 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-03, avg # of iterations = 1.0 total cpu time spent up to now is 174.9 secs total energy = -700.16262958 Ry Harris-Foulkes estimate = -700.78809594 Ry estimated scf accuracy < 4.13169360 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-03, avg # of iterations = 1.1 total cpu time spent up to now is 196.4 secs total energy = -700.02888603 Ry Harris-Foulkes estimate = -700.84949640 Ry estimated scf accuracy < 6.45741109 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-03, avg # of iterations = 1.0 total cpu time spent up to now is 217.1 secs total energy = -700.06681856 Ry Harris-Foulkes estimate = -700.79297567 Ry estimated scf accuracy < 5.69060708 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-03, avg # of iterations = 1.0 total cpu time spent up to now is 237.6 secs total energy = -700.43725697 Ry Harris-Foulkes estimate = -700.55109211 Ry estimated scf accuracy < 1.54826140 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 1.0 total cpu time spent up to now is 258.1 secs total energy = -700.47530035 Ry Harris-Foulkes estimate = -700.48901148 Ry estimated scf accuracy < 0.71517636 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 278.7 secs total energy = -700.40650282 Ry Harris-Foulkes estimate = -700.53463570 Ry estimated scf accuracy < 1.49719396 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 299.3 secs total energy = -700.48316192 Ry Harris-Foulkes estimate = -700.52598698 Ry estimated scf accuracy < 1.14215446 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 319.7 secs total energy = -700.47902906 Ry Harris-Foulkes estimate = -700.49942907 Ry estimated scf accuracy < 0.38369040 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-04, avg # of iterations = 1.0 total cpu time spent up to now is 340.4 secs total energy = -700.48244356 Ry Harris-Foulkes estimate = -700.48851024 Ry estimated scf accuracy < 0.19130502 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 1.0 total cpu time spent up to now is 360.7 secs total energy = -700.48364223 Ry Harris-Foulkes estimate = -700.48562722 Ry estimated scf accuracy < 0.04412545 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-05, avg # of iterations = 3.0 total cpu time spent up to now is 383.9 secs total energy = -700.48164522 Ry Harris-Foulkes estimate = -700.48647651 Ry estimated scf accuracy < 0.14266816 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-05, avg # of iterations = 1.0 total cpu time spent up to now is 404.8 secs total energy = -700.48223325 Ry Harris-Foulkes estimate = -700.48470002 Ry estimated scf accuracy < 0.02376632 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 3.9 total cpu time spent up to now is 429.2 secs total energy = -700.48345712 Ry Harris-Foulkes estimate = -700.48456774 Ry estimated scf accuracy < 0.01840164 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-05, avg # of iterations = 1.2 total cpu time spent up to now is 450.2 secs total energy = -700.48393049 Ry Harris-Foulkes estimate = -700.48416699 Ry estimated scf accuracy < 0.00652685 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.80E-06, avg # of iterations = 6.7 total cpu time spent up to now is 478.1 secs total energy = -700.48405491 Ry Harris-Foulkes estimate = -700.48413132 Ry estimated scf accuracy < 0.00086644 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.37E-07, avg # of iterations = 5.2 total cpu time spent up to now is 508.9 secs total energy = -700.48407758 Ry Harris-Foulkes estimate = -700.48425533 Ry estimated scf accuracy < 0.00113551 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-07, avg # of iterations = 1.0 total cpu time spent up to now is 529.6 secs total energy = -700.48412924 Ry Harris-Foulkes estimate = -700.48425908 Ry estimated scf accuracy < 0.00145944 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-07, avg # of iterations = 1.0 total cpu time spent up to now is 549.8 secs total energy = -700.48419691 Ry Harris-Foulkes estimate = -700.48420120 Ry estimated scf accuracy < 0.00002102 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 4.0 total cpu time spent up to now is 588.6 secs total energy = -700.48420643 Ry Harris-Foulkes estimate = -700.48420970 Ry estimated scf accuracy < 0.00001862 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 1.0 total cpu time spent up to now is 609.2 secs total energy = -700.48420714 Ry Harris-Foulkes estimate = -700.48420885 Ry estimated scf accuracy < 0.00000961 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-09, avg # of iterations = 1.0 total cpu time spent up to now is 629.8 secs total energy = -700.48420807 Ry Harris-Foulkes estimate = -700.48420842 Ry estimated scf accuracy < 0.00000262 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 1.0 total cpu time spent up to now is 650.4 secs total energy = -700.48420817 Ry Harris-Foulkes estimate = -700.48420839 Ry estimated scf accuracy < 0.00000146 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 1.9 total cpu time spent up to now is 671.9 secs total energy = -700.48420827 Ry Harris-Foulkes estimate = -700.48420845 Ry estimated scf accuracy < 0.00000181 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 1.0 total cpu time spent up to now is 692.5 secs total energy = -700.48420836 Ry Harris-Foulkes estimate = -700.48420839 Ry estimated scf accuracy < 0.00000027 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 3.0 total cpu time spent up to now is 716.1 secs total energy = -700.48420836 Ry Harris-Foulkes estimate = -700.48420841 Ry estimated scf accuracy < 0.00000122 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 1.0 total cpu time spent up to now is 736.7 secs total energy = -700.48420838 Ry Harris-Foulkes estimate = -700.48420840 Ry estimated scf accuracy < 0.00000021 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 1.5 total cpu time spent up to now is 758.1 secs total energy = -700.48420836 Ry Harris-Foulkes estimate = -700.48420843 Ry estimated scf accuracy < 0.00000085 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 1.0 total cpu time spent up to now is 778.6 secs total energy = -700.48420839 Ry Harris-Foulkes estimate = -700.48420840 Ry estimated scf accuracy < 0.00000002 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-11, avg # of iterations = 3.0 total cpu time spent up to now is 811.9 secs total energy = -700.48420839 Ry Harris-Foulkes estimate = -700.48420841 Ry estimated scf accuracy < 0.00000017 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-11, avg # of iterations = 1.2 total cpu time spent up to now is 832.8 secs total energy = -700.48420840 Ry Harris-Foulkes estimate = -700.48420840 Ry estimated scf accuracy < 0.00000002 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-11, avg # of iterations = 3.0 total cpu time spent up to now is 858.2 secs total energy = -700.48420840 Ry Harris-Foulkes estimate = -700.48420840 Ry estimated scf accuracy < 0.00000002 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-11, avg # of iterations = 1.0 total cpu time spent up to now is 878.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13307 PWs) bands (ev): -22.7751 -22.7751 -22.7207 -22.7207 -18.6547 -18.6547 -18.5486 -18.5486 -18.5254 -18.5254 -18.4658 -18.4658 -16.4742 -16.4742 -16.4398 -16.4398 -16.2017 -16.2017 -16.1479 -16.1479 -16.1452 -16.1452 -15.9198 -15.9198 -15.6508 -15.6508 -15.6204 -15.6204 -15.5939 -15.5939 -15.5475 -15.5475 -15.4634 -15.4634 -15.4122 -15.4122 -9.4140 -9.4140 -9.3495 -9.3495 -7.5724 -7.5724 -7.4611 -7.4611 -7.4552 -7.4552 -7.3381 -7.3381 -5.1381 -5.1381 -4.8078 -4.8078 -4.7400 -4.7400 -4.4432 -4.4432 -2.9722 -2.9722 -2.9395 -2.9395 -2.9287 -2.9287 -2.7557 -2.7557 -2.7150 -2.7150 -2.6119 -2.6119 -2.5270 -2.5270 -2.4966 -2.4966 -2.4540 -2.4540 -2.4139 -2.4139 -2.2530 -2.2530 -2.2133 -2.2133 -1.1957 -1.1957 -1.1578 -1.1578 -1.0519 -1.0519 -0.9594 -0.9594 -0.6995 -0.6995 -0.6207 -0.6207 -0.5256 -0.5256 -0.5082 -0.5082 -0.2901 -0.2901 -0.2124 -0.2124 -0.1478 -0.1478 -0.0402 -0.0402 -0.0219 -0.0219 0.0069 0.0069 0.0549 0.0549 0.2274 0.2274 0.3064 0.3064 0.3246 0.3246 0.3509 0.3509 0.6270 0.6270 0.9374 0.9374 1.1599 1.1599 1.2691 1.2691 1.3264 1.3264 1.4067 1.4067 1.4281 1.4281 1.4903 1.4903 1.4952 1.4952 1.5232 1.5232 1.5360 1.5360 1.6385 1.6385 1.8391 1.8391 8.1888 8.1888 8.8826 8.8826 9.2173 9.2173 9.5925 9.5925 9.6305 9.6305 9.7833 9.7833 9.8198 9.8198 10.0820 10.0820 10.2350 10.2350 10.4598 10.4598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9571 0.9571 0.9395 0.9395 0.6648 0.6648 0.4360 0.4360 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 0.0000 0.0000 k = 0.0000 0.0000 0.3071 ( 13313 PWs) bands (ev): -22.7744 -22.7744 -22.7210 -22.7210 -18.6573 -18.6573 -18.5562 -18.5562 -18.5266 -18.5266 -18.4598 -18.4598 -16.4722 -16.4722 -16.4398 -16.4398 -16.1919 -16.1919 -16.1508 -16.1508 -16.1434 -16.1434 -15.9186 -15.9186 -15.6477 -15.6477 -15.6288 -15.6288 -15.5869 -15.5869 -15.5501 -15.5501 -15.4613 -15.4613 -15.4139 -15.4139 -9.4213 -9.4213 -9.3581 -9.3581 -7.5890 -7.5890 -7.4866 -7.4866 -7.4681 -7.4681 -7.3506 -7.3506 -4.9973 -4.9973 -4.8361 -4.8361 -4.7230 -4.7230 -4.4788 -4.4788 -2.9813 -2.9813 -2.8798 -2.8798 -2.8400 -2.8400 -2.7710 -2.7710 -2.6564 -2.6564 -2.6199 -2.6199 -2.5953 -2.5953 -2.4810 -2.4810 -2.4608 -2.4608 -2.3690 -2.3690 -2.2805 -2.2805 -2.2278 -2.2278 -1.2367 -1.2367 -1.1448 -1.1448 -1.0349 -1.0349 -0.9504 -0.9504 -0.7547 -0.7547 -0.5685 -0.5685 -0.5519 -0.5519 -0.4483 -0.4483 -0.2830 -0.2830 -0.2047 -0.2047 -0.1676 -0.1676 -0.1073 -0.1073 -0.0114 -0.0114 0.0189 0.0189 0.0790 0.0790 0.1372 0.1372 0.2238 0.2238 0.2936 0.2936 0.4014 0.4014 0.6131 0.6131 0.9580 0.9580 1.1033 1.1033 1.1887 1.1887 1.3598 1.3598 1.4339 1.4339 1.4455 1.4455 1.4617 1.4617 1.4930 1.4930 1.5144 1.5144 1.5351 1.5351 1.6647 1.6647 1.8128 1.8128 8.6423 8.6423 8.8774 8.8774 9.2177 9.2177 9.5606 9.5606 9.7080 9.7080 9.7734 9.7734 9.8224 9.8224 9.9942 9.9942 10.2247 10.2247 10.3838 10.3838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9983 0.9983 0.9945 0.9945 0.9480 0.9480 0.7904 0.7904 0.4525 0.4525 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 0.0000 0.0000 k = 0.0000 0.2580 0.0821 ( 13336 PWs) bands (ev): -22.7668 -22.7668 -22.7281 -22.7281 -18.6376 -18.6376 -18.5578 -18.5578 -18.5281 -18.5281 -18.4896 -18.4896 -16.4507 -16.4507 -16.4263 -16.4263 -16.2237 -16.2237 -16.1514 -16.1514 -16.0919 -16.0919 -15.9439 -15.9439 -15.6575 -15.6575 -15.6133 -15.6133 -15.5984 -15.5984 -15.5545 -15.5545 -15.4582 -15.4582 -15.4202 -15.4202 -9.4159 -9.4159 -9.3685 -9.3685 -7.5937 -7.5937 -7.5212 -7.5212 -7.4323 -7.4323 -7.3673 -7.3673 -4.9649 -4.9649 -4.7181 -4.7181 -4.6936 -4.6936 -4.4869 -4.4869 -3.0538 -3.0538 -3.0051 -3.0051 -2.8875 -2.8875 -2.7488 -2.7488 -2.7387 -2.7387 -2.6551 -2.6551 -2.5799 -2.5799 -2.5264 -2.5264 -2.4716 -2.4716 -2.4239 -2.4239 -2.2732 -2.2732 -2.1864 -2.1864 -1.1598 -1.1598 -1.1239 -1.1239 -0.9312 -0.9312 -0.8682 -0.8682 -0.7995 -0.7995 -0.6148 -0.6148 -0.5779 -0.5779 -0.4997 -0.4997 -0.2949 -0.2949 -0.2072 -0.2072 -0.0804 -0.0804 -0.0676 -0.0676 -0.0083 -0.0083 0.0199 0.0199 0.0557 0.0557 0.2172 0.2172 0.2893 0.2893 0.3229 0.3229 0.3809 0.3809 0.4943 0.4943 0.9838 0.9838 1.0500 1.0500 1.1890 1.1890 1.3103 1.3103 1.3666 1.3666 1.4416 1.4416 1.4900 1.4900 1.5198 1.5198 1.5616 1.5616 1.5913 1.5913 1.7020 1.7020 1.8368 1.8368 8.5335 8.5335 8.9768 8.9768 9.2547 9.2547 9.3465 9.3465 9.5645 9.5645 9.7148 9.7148 9.8796 9.8796 10.2123 10.2123 10.2580 10.2580 10.3995 10.3995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9579 0.9579 0.7171 0.7171 0.1053 0.1053 0.0131 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2580 0.3891 ( 13323 PWs) bands (ev): -22.7661 -22.7661 -22.7285 -22.7285 -18.6369 -18.6369 -18.5620 -18.5620 -18.5405 -18.5405 -18.4792 -18.4792 -16.4494 -16.4494 -16.4262 -16.4262 -16.2131 -16.2131 -16.1523 -16.1523 -16.0932 -16.0932 -15.9421 -15.9421 -15.6366 -15.6366 -15.6274 -15.6274 -15.6010 -15.6010 -15.5606 -15.5606 -15.4547 -15.4547 -15.4216 -15.4216 -9.4225 -9.4225 -9.3765 -9.3765 -7.6092 -7.6092 -7.5309 -7.5309 -7.4504 -7.4504 -7.3871 -7.3871 -4.8501 -4.8501 -4.7584 -4.7584 -4.6481 -4.6481 -4.5173 -4.5173 -3.0003 -3.0003 -2.9004 -2.9004 -2.8779 -2.8779 -2.7918 -2.7918 -2.7386 -2.7386 -2.6795 -2.6795 -2.5737 -2.5737 -2.5424 -2.5424 -2.4580 -2.4580 -2.4145 -2.4145 -2.2921 -2.2921 -2.1570 -2.1570 -1.1906 -1.1906 -1.0915 -1.0915 -0.9854 -0.9854 -0.8153 -0.8153 -0.7399 -0.7399 -0.6519 -0.6519 -0.5591 -0.5591 -0.4780 -0.4780 -0.2960 -0.2960 -0.2581 -0.2581 -0.1706 -0.1706 -0.1032 -0.1032 0.0055 0.0055 0.0128 0.0128 0.0554 0.0554 0.1415 0.1415 0.2177 0.2177 0.3769 0.3769 0.3970 0.3970 0.5063 0.5063 0.9531 0.9531 1.0864 1.0864 1.1770 1.1770 1.2950 1.2950 1.3810 1.3810 1.4089 1.4089 1.4903 1.4903 1.5116 1.5116 1.5523 1.5523 1.5750 1.5750 1.7015 1.7015 1.8403 1.8403 8.9249 8.9249 9.0242 9.0242 9.2729 9.2729 9.4667 9.4667 9.5221 9.5221 9.7696 9.7696 9.8296 9.8296 10.1152 10.1152 10.1963 10.1963 10.3826 10.3827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9568 0.9568 0.8232 0.8232 0.1894 0.1894 0.0421 0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2580-0.2250 ( 13322 PWs) bands (ev): -22.7665 -22.7665 -22.7282 -22.7282 -18.6383 -18.6383 -18.5522 -18.5522 -18.5448 -18.5448 -18.4832 -18.4832 -16.4505 -16.4505 -16.4263 -16.4263 -16.2099 -16.2099 -16.1519 -16.1519 -16.0961 -16.0961 -15.9465 -15.9465 -15.6567 -15.6567 -15.6173 -15.6173 -15.5877 -15.5877 -15.5583 -15.5583 -15.4578 -15.4578 -15.4193 -15.4193 -9.4237 -9.4237 -9.3748 -9.3748 -7.6041 -7.6041 -7.5361 -7.5361 -7.4505 -7.4505 -7.3851 -7.3851 -4.9146 -4.9146 -4.7478 -4.7478 -4.6301 -4.6301 -4.4819 -4.4819 -3.0101 -3.0101 -2.9648 -2.9648 -2.8446 -2.8446 -2.7651 -2.7651 -2.7105 -2.7105 -2.6474 -2.6474 -2.6068 -2.6068 -2.5184 -2.5184 -2.4321 -2.4321 -2.4176 -2.4176 -2.3358 -2.3358 -2.1985 -2.1985 -1.1831 -1.1831 -1.1052 -1.1052 -0.9879 -0.9879 -0.8154 -0.8154 -0.7273 -0.7273 -0.6213 -0.6213 -0.5719 -0.5719 -0.4882 -0.4882 -0.3465 -0.3465 -0.2399 -0.2399 -0.0996 -0.0996 -0.0628 -0.0628 -0.0095 -0.0095 0.0024 0.0024 0.0665 0.0665 0.1515 0.1515 0.2310 0.2310 0.3417 0.3417 0.3723 0.3723 0.4962 0.4962 0.9559 0.9559 1.0421 1.0421 1.2234 1.2234 1.3347 1.3347 1.3710 1.3710 1.4257 1.4257 1.4962 1.4962 1.5091 1.5091 1.5212 1.5212 1.5834 1.5834 1.6767 1.6767 1.8370 1.8370 8.7258 8.7258 8.9328 8.9328 9.2340 9.2340 9.4057 9.4057 9.6270 9.6270 9.6866 9.6866 9.9207 9.9207 10.2459 10.2459 10.3106 10.3106 10.4028 10.4028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9351 0.9351 0.8484 0.8484 0.6960 0.6960 0.0231 0.0231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5161-0.1641 ( 13350 PWs) bands (ev): -22.7502 -22.7502 -22.7440 -22.7440 -18.6078 -18.6078 -18.5661 -18.5661 -18.5520 -18.5520 -18.5056 -18.5056 -16.4241 -16.4241 -16.4164 -16.4164 -16.2366 -16.2366 -16.1500 -16.1500 -16.0240 -16.0240 -15.9948 -15.9948 -15.6642 -15.6642 -15.6186 -15.6186 -15.5864 -15.5864 -15.5669 -15.5669 -15.4496 -15.4496 -15.4317 -15.4317 -9.4051 -9.4051 -9.4006 -9.4006 -7.6089 -7.6089 -7.5706 -7.5706 -7.4108 -7.4108 -7.4055 -7.4055 -4.7762 -4.7762 -4.7022 -4.7022 -4.5726 -4.5726 -4.5173 -4.5173 -3.0950 -3.0950 -2.9974 -2.9974 -2.9768 -2.9768 -2.8966 -2.8966 -2.7428 -2.7428 -2.6729 -2.6729 -2.6441 -2.6441 -2.4941 -2.4941 -2.4228 -2.4228 -2.4145 -2.4145 -2.3483 -2.3483 -2.1508 -2.1508 -1.1680 -1.1680 -1.1052 -1.1052 -0.8528 -0.8528 -0.7991 -0.7991 -0.6678 -0.6678 -0.6515 -0.6515 -0.5472 -0.5472 -0.4094 -0.4094 -0.3141 -0.3141 -0.2356 -0.2356 -0.1837 -0.1837 -0.1737 -0.1737 0.0075 0.0075 0.0748 0.0748 0.1316 0.1316 0.2195 0.2195 0.2205 0.2205 0.3029 0.3029 0.3209 0.3209 0.4251 0.4251 1.0154 1.0154 1.0321 1.0321 1.1298 1.1298 1.2473 1.2473 1.3543 1.3543 1.4569 1.4569 1.5055 1.5055 1.5288 1.5288 1.5897 1.5897 1.6058 1.6058 1.7699 1.7699 1.8349 1.8349 9.0478 9.0478 9.1652 9.1652 9.2153 9.2153 9.3252 9.3252 9.3874 9.3874 9.6021 9.6021 9.8633 9.8633 9.9733 9.9733 10.4621 10.4621 10.4718 10.4719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.8789 0.8789 0.5677 0.5677 0.0147 0.0147 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5161 0.1430 ( 13346 PWs) bands (ev): -22.7495 -22.7495 -22.7443 -22.7443 -18.6104 -18.6104 -18.5673 -18.5673 -18.5427 -18.5427 -18.5166 -18.5166 -16.4237 -16.4237 -16.4163 -16.4163 -16.2225 -16.2225 -16.1506 -16.1506 -16.0281 -16.0281 -16.0008 -16.0008 -15.6502 -15.6502 -15.6115 -15.6115 -15.5850 -15.5850 -15.5828 -15.5828 -15.4515 -15.4515 -15.4288 -15.4288 -9.4126 -9.4126 -9.4061 -9.4061 -7.6101 -7.6101 -7.5851 -7.5851 -7.4405 -7.4405 -7.4176 -7.4176 -4.8516 -4.8516 -4.5948 -4.5948 -4.5369 -4.5369 -4.4986 -4.4986 -3.0839 -3.0839 -3.0230 -3.0230 -2.8893 -2.8893 -2.7901 -2.7901 -2.7654 -2.7654 -2.6560 -2.6560 -2.5989 -2.5989 -2.5263 -2.5263 -2.4733 -2.4733 -2.4184 -2.4184 -2.3815 -2.3815 -2.1477 -2.1477 -1.1734 -1.1734 -1.1003 -1.1003 -0.8129 -0.8129 -0.7783 -0.7783 -0.7032 -0.7032 -0.5883 -0.5883 -0.5555 -0.5555 -0.4019 -0.4019 -0.3530 -0.3530 -0.2953 -0.2953 -0.2239 -0.2239 -0.1952 -0.1952 -0.0157 -0.0157 0.0193 0.0193 0.1270 0.1270 0.2038 0.2038 0.2214 0.2214 0.2944 0.2944 0.3584 0.3584 0.4183 0.4183 0.9669 0.9669 0.9975 0.9975 1.2114 1.2114 1.2607 1.2607 1.3723 1.3723 1.4699 1.4699 1.5067 1.5067 1.5442 1.5442 1.5502 1.5502 1.5934 1.5934 1.7311 1.7311 1.8040 1.8040 8.9687 8.9687 9.1929 9.1929 9.3006 9.3006 9.3552 9.3552 9.4505 9.4505 9.7338 9.7338 9.8170 9.8170 10.1076 10.1076 10.4000 10.4000 10.4938 10.4939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9900 0.9900 0.8693 0.8693 0.2968 0.2968 0.2142 0.2142 0.0112 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0878 0.0555 ( 13332 PWs) bands (ev): -22.7660 -22.7660 -22.7273 -22.7273 -18.6398 -18.6398 -18.5706 -18.5706 -18.5351 -18.5351 -18.4862 -18.4862 -16.4484 -16.4484 -16.4187 -16.4187 -16.2225 -16.2225 -16.1549 -16.1549 -16.1036 -16.1036 -15.9185 -15.9185 -15.6470 -15.6470 -15.6252 -15.6252 -15.5963 -15.5963 -15.5542 -15.5542 -15.4515 -15.4515 -15.4151 -15.4151 -9.4241 -9.4241 -9.3773 -9.3773 -7.5938 -7.5938 -7.5164 -7.5164 -7.4535 -7.4535 -7.3928 -7.3928 -5.0408 -5.0408 -4.7734 -4.7734 -4.6855 -4.6855 -4.4982 -4.4982 -2.9710 -2.9710 -2.8925 -2.8925 -2.8473 -2.8473 -2.7283 -2.7283 -2.7061 -2.7061 -2.6204 -2.6204 -2.5855 -2.5855 -2.4792 -2.4792 -2.4495 -2.4495 -2.4296 -2.4296 -2.2925 -2.2925 -2.2531 -2.2531 -1.0906 -1.0906 -1.0535 -1.0535 -0.9777 -0.9777 -0.7821 -0.7821 -0.7699 -0.7699 -0.6138 -0.6138 -0.5345 -0.5345 -0.4362 -0.4362 -0.3193 -0.3193 -0.2652 -0.2652 -0.1644 -0.1644 -0.0990 -0.0990 -0.0520 -0.0520 -0.0373 -0.0373 0.0898 0.0898 0.1608 0.1608 0.2519 0.2519 0.3338 0.3338 0.3600 0.3600 0.4497 0.4497 0.9215 0.9215 1.0415 1.0415 1.2189 1.2189 1.3433 1.3433 1.3868 1.3868 1.4028 1.4028 1.4564 1.4564 1.5091 1.5091 1.5263 1.5263 1.5778 1.5778 1.7260 1.7260 1.8291 1.8291 8.5641 8.5641 9.0139 9.0139 9.2156 9.2156 9.4854 9.4854 9.5924 9.5924 9.7593 9.7593 9.9151 9.9151 10.0597 10.0597 10.2605 10.2605 10.4772 10.4773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9963 0.9963 0.8480 0.8480 0.6121 0.6121 0.0346 0.0346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0878 0.3626 ( 13314 PWs) bands (ev): -22.7652 -22.7652 -22.7277 -22.7277 -18.6394 -18.6394 -18.5822 -18.5822 -18.5358 -18.5358 -18.4797 -18.4797 -16.4471 -16.4471 -16.4184 -16.4184 -16.2109 -16.2109 -16.1574 -16.1574 -16.1051 -16.1051 -15.9171 -15.9171 -15.6431 -15.6431 -15.6322 -15.6322 -15.5892 -15.5892 -15.5576 -15.5576 -15.4502 -15.4502 -15.4160 -15.4160 -9.4317 -9.4317 -9.3847 -9.3847 -7.6145 -7.6145 -7.5170 -7.5170 -7.4771 -7.4771 -7.4138 -7.4138 -4.9010 -4.9010 -4.7487 -4.7487 -4.6976 -4.6976 -4.5623 -4.5623 -2.9635 -2.9635 -2.8452 -2.8452 -2.7796 -2.7796 -2.7496 -2.7496 -2.6453 -2.6453 -2.6176 -2.6176 -2.5570 -2.5570 -2.5303 -2.5303 -2.4659 -2.4659 -2.4245 -2.4245 -2.2805 -2.2805 -2.2588 -2.2588 -1.1203 -1.1203 -1.0416 -1.0416 -0.9680 -0.9680 -0.8183 -0.8183 -0.7723 -0.7723 -0.5568 -0.5568 -0.5096 -0.5096 -0.4627 -0.4627 -0.3211 -0.3211 -0.2792 -0.2792 -0.1705 -0.1705 -0.1289 -0.1289 -0.0602 -0.0602 -0.0402 -0.0402 0.0357 0.0357 0.0680 0.0680 0.2664 0.2664 0.2973 0.2973 0.3787 0.3787 0.4748 0.4748 0.9323 0.9323 1.0300 1.0300 1.1824 1.1824 1.3276 1.3276 1.3647 1.3647 1.4168 1.4168 1.4670 1.4670 1.5012 1.5012 1.5317 1.5317 1.5861 1.5861 1.6932 1.6932 1.8347 1.8347 8.9945 8.9945 9.0552 9.0552 9.2927 9.2927 9.5028 9.5028 9.5966 9.5966 9.7990 9.7990 9.8918 9.8918 10.0040 10.0040 10.1867 10.1867 10.3769 10.3770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9090 0.9090 0.5140 0.5140 0.0191 0.0191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0878-0.2516 ( 13302 PWs) bands (ev): -22.7656 -22.7656 -22.7273 -22.7273 -18.6422 -18.6422 -18.5730 -18.5730 -18.5381 -18.5381 -18.4838 -18.4838 -16.4483 -16.4483 -16.4183 -16.4183 -16.2085 -16.2085 -16.1585 -16.1585 -16.1074 -16.1074 -15.9176 -15.9176 -15.6470 -15.6470 -15.6263 -15.6263 -15.5916 -15.5916 -15.5551 -15.5551 -15.4492 -15.4492 -15.4165 -15.4165 -9.4310 -9.4310 -9.3845 -9.3845 -7.5990 -7.5990 -7.5344 -7.5344 -7.4712 -7.4712 -7.4142 -7.4142 -4.9302 -4.9302 -4.8021 -4.8021 -4.6880 -4.6880 -4.5017 -4.5017 -2.9301 -2.9301 -2.8883 -2.8883 -2.7768 -2.7768 -2.7260 -2.7260 -2.6864 -2.6864 -2.6342 -2.6342 -2.5732 -2.5732 -2.4856 -2.4856 -2.4332 -2.4332 -2.3717 -2.3717 -2.3390 -2.3390 -2.2563 -2.2563 -1.1554 -1.1554 -1.0529 -1.0529 -0.9810 -0.9810 -0.7898 -0.7898 -0.7705 -0.7705 -0.5787 -0.5787 -0.5253 -0.5253 -0.4344 -0.4344 -0.2627 -0.2627 -0.2497 -0.2497 -0.2366 -0.2366 -0.1371 -0.1371 -0.0636 -0.0636 -0.0061 -0.0061 0.0846 0.0846 0.1567 0.1567 0.1958 0.1958 0.2887 0.2887 0.3277 0.3277 0.4793 0.4793 0.9653 0.9653 1.0192 1.0192 1.0834 1.0834 1.3154 1.3154 1.4162 1.4162 1.4270 1.4270 1.4728 1.4728 1.5146 1.5146 1.5309 1.5309 1.5461 1.5461 1.7432 1.7432 1.8168 1.8168 8.8397 8.8397 9.0109 9.0109 9.2772 9.2772 9.4864 9.4864 9.5559 9.5559 9.7150 9.7150 9.8900 9.8900 10.1548 10.1548 10.2978 10.2978 10.3890 10.3890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9996 0.9996 0.9878 0.9878 0.7885 0.7885 0.5296 0.5296 0.2684 0.2684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3459 0.1376 ( 13326 PWs) bands (ev): -22.7497 -22.7497 -22.7428 -22.7428 -18.6124 -18.6124 -18.5867 -18.5867 -18.5379 -18.5379 -18.5130 -18.5130 -16.4239 -16.4239 -16.4063 -16.4063 -16.2354 -16.2354 -16.1525 -16.1525 -16.0596 -16.0596 -15.9484 -15.9484 -15.6533 -15.6533 -15.6185 -15.6185 -15.6032 -15.6032 -15.5586 -15.5586 -15.4420 -15.4420 -15.4276 -15.4276 -9.4206 -9.4206 -9.4020 -9.4020 -7.6289 -7.6289 -7.5439 -7.5439 -7.4569 -7.4569 -7.4070 -7.4070 -4.8301 -4.8301 -4.7163 -4.7163 -4.6633 -4.6633 -4.5287 -4.5287 -3.0301 -3.0301 -2.9623 -2.9623 -2.8514 -2.8514 -2.7745 -2.7745 -2.7134 -2.7134 -2.6335 -2.6335 -2.5956 -2.5956 -2.5261 -2.5261 -2.4664 -2.4664 -2.3937 -2.3937 -2.3283 -2.3283 -2.2234 -2.2234 -1.0197 -1.0197 -1.0112 -1.0112 -0.9644 -0.9644 -0.8603 -0.8603 -0.7018 -0.7018 -0.5892 -0.5892 -0.5256 -0.5256 -0.3901 -0.3901 -0.3346 -0.3346 -0.2569 -0.2569 -0.1663 -0.1663 -0.1123 -0.1123 -0.0427 -0.0427 -0.0018 -0.0018 0.0743 0.0743 0.1360 0.1360 0.2442 0.2442 0.2862 0.2862 0.3433 0.3433 0.3877 0.3877 0.9019 0.9019 1.0694 1.0694 1.1954 1.1954 1.2416 1.2416 1.3137 1.3137 1.4036 1.4036 1.4988 1.4988 1.5410 1.5410 1.5859 1.5859 1.5948 1.5948 1.7647 1.7647 1.8357 1.8357 9.0394 9.0394 9.0802 9.0802 9.2695 9.2695 9.3399 9.3399 9.5301 9.5301 9.7292 9.7292 9.8918 9.8918 9.9387 9.9387 10.3409 10.3409 10.4839 10.4839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9226 0.9226 0.3481 0.3481 0.0194 0.0194 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3459 0.4447 ( 13316 PWs) bands (ev): -22.7490 -22.7490 -22.7432 -22.7432 -18.6116 -18.6116 -18.5799 -18.5799 -18.5582 -18.5582 -18.5059 -18.5059 -16.4233 -16.4233 -16.4062 -16.4062 -16.2209 -16.2209 -16.1576 -16.1576 -16.0644 -16.0644 -15.9462 -15.9462 -15.6371 -15.6371 -15.6186 -15.6186 -15.6080 -15.6080 -15.5665 -15.5665 -15.4417 -15.4417 -15.4271 -15.4271 -9.4253 -9.4253 -9.4100 -9.4100 -7.6268 -7.6268 -7.5527 -7.5527 -7.4866 -7.4866 -7.4301 -7.4301 -4.8097 -4.8097 -4.6828 -4.6828 -4.6114 -4.6114 -4.5644 -4.5644 -2.9568 -2.9568 -2.9361 -2.9361 -2.8440 -2.8440 -2.7363 -2.7363 -2.6854 -2.6854 -2.6408 -2.6408 -2.6019 -2.6019 -2.5314 -2.5314 -2.4601 -2.4601 -2.4245 -2.4245 -2.3451 -2.3451 -2.1794 -2.1794 -1.0758 -1.0758 -1.0564 -1.0564 -0.9475 -0.9475 -0.7959 -0.7959 -0.6106 -0.6106 -0.5977 -0.5977 -0.4956 -0.4956 -0.4382 -0.4382 -0.3621 -0.3621 -0.3228 -0.3228 -0.2157 -0.2157 -0.1414 -0.1414 -0.0822 -0.0822 -0.0057 -0.0057 0.0521 0.0521 0.1616 0.1616 0.2210 0.2210 0.2962 0.2962 0.3529 0.3529 0.3870 0.3870 0.9327 0.9327 1.0434 1.0434 1.1429 1.1429 1.2705 1.2705 1.3209 1.3209 1.3457 1.3457 1.5024 1.5024 1.5063 1.5063 1.5894 1.5894 1.6236 1.6236 1.7851 1.7851 1.8078 1.8078 9.0400 9.0400 9.2866 9.2866 9.3437 9.3437 9.4204 9.4204 9.5273 9.5273 9.6550 9.6550 9.8891 9.8891 10.1095 10.1095 10.2916 10.2916 10.4444 10.4444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9015 0.9015 0.8730 0.8730 0.0150 0.0150 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3459-0.1695 ( 13336 PWs) bands (ev): -22.7494 -22.7494 -22.7428 -22.7428 -18.6199 -18.6199 -18.5791 -18.5791 -18.5409 -18.5409 -18.5153 -18.5153 -16.4244 -16.4244 -16.4063 -16.4063 -16.2218 -16.2218 -16.1536 -16.1536 -16.0654 -16.0654 -15.9504 -15.9504 -15.6553 -15.6553 -15.6170 -15.6170 -15.5894 -15.5894 -15.5656 -15.5656 -15.4431 -15.4431 -15.4255 -15.4255 -9.4302 -9.4302 -9.4062 -9.4062 -7.6452 -7.6452 -7.5378 -7.5378 -7.4871 -7.4871 -7.4253 -7.4253 -4.8330 -4.8330 -4.6775 -4.6775 -4.6200 -4.6200 -4.5226 -4.5226 -2.9661 -2.9661 -2.9441 -2.9441 -2.8476 -2.8476 -2.7502 -2.7502 -2.7109 -2.7109 -2.6166 -2.6166 -2.5859 -2.5859 -2.5226 -2.5226 -2.4953 -2.4953 -2.3801 -2.3801 -2.3383 -2.3383 -2.2041 -2.2041 -1.0824 -1.0824 -1.0291 -1.0291 -0.9569 -0.9569 -0.8383 -0.8383 -0.6925 -0.6925 -0.6049 -0.6049 -0.5214 -0.5214 -0.4107 -0.4107 -0.2970 -0.2970 -0.2523 -0.2523 -0.1808 -0.1808 -0.1236 -0.1236 -0.0861 -0.0861 0.0091 0.0091 0.0423 0.0423 0.1483 0.1483 0.2031 0.2031 0.2886 0.2886 0.3223 0.3223 0.3908 0.3908 0.8971 0.8971 1.0261 1.0261 1.2023 1.2023 1.2588 1.2588 1.3735 1.3735 1.4088 1.4088 1.4442 1.4442 1.5069 1.5069 1.5649 1.5649 1.6152 1.6152 1.7579 1.7579 1.8170 1.8170 9.0350 9.0350 9.1096 9.1096 9.3212 9.3212 9.3623 9.3623 9.5398 9.5398 9.6848 9.6848 10.0293 10.0293 10.0907 10.0907 10.3143 10.3143 10.4705 10.4705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9985 0.9985 0.8680 0.8680 0.0846 0.0846 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4282-0.1086 ( 13333 PWs) bands (ev): -22.7621 -22.7621 -22.7292 -22.7292 -18.6025 -18.6025 -18.5880 -18.5880 -18.5614 -18.5614 -18.5137 -18.5137 -16.4040 -16.4040 -16.3902 -16.3902 -16.2256 -16.2256 -16.1623 -16.1623 -16.0413 -16.0413 -15.9808 -15.9808 -15.6695 -15.6695 -15.6062 -15.6062 -15.5862 -15.5862 -15.5690 -15.5690 -15.4465 -15.4465 -15.4242 -15.4242 -9.4500 -9.4500 -9.3914 -9.3914 -7.6974 -7.6974 -7.5372 -7.5372 -7.4504 -7.4504 -7.4180 -7.4180 -4.8317 -4.8317 -4.6656 -4.6656 -4.4911 -4.4911 -4.4460 -4.4460 -3.1158 -3.1158 -3.0099 -3.0099 -2.8804 -2.8804 -2.8726 -2.8726 -2.7842 -2.7842 -2.6440 -2.6440 -2.5813 -2.5813 -2.5080 -2.5080 -2.4394 -2.4394 -2.4236 -2.4236 -2.3220 -2.3220 -2.1570 -2.1570 -1.1249 -1.1249 -0.9964 -0.9964 -0.8981 -0.8981 -0.8244 -0.8244 -0.6548 -0.6548 -0.6298 -0.6298 -0.5237 -0.5237 -0.4607 -0.4607 -0.3700 -0.3700 -0.2678 -0.2678 -0.1989 -0.1989 -0.1225 -0.1225 -0.0958 -0.0958 -0.0489 -0.0489 0.1320 0.1320 0.1506 0.1506 0.2350 0.2350 0.2527 0.2527 0.4131 0.4131 0.5328 0.5328 0.9343 0.9343 1.0713 1.0713 1.1650 1.1650 1.2462 1.2462 1.3054 1.3054 1.4690 1.4690 1.4940 1.4940 1.5314 1.5314 1.5819 1.5819 1.6199 1.6199 1.7360 1.7360 1.8013 1.8013 9.0521 9.0521 9.1516 9.1516 9.2789 9.2789 9.3652 9.3652 9.6212 9.6212 9.6808 9.6808 9.8229 9.8229 10.0910 10.0910 10.2593 10.2593 10.5340 10.5340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9907 0.9442 0.9442 0.5201 0.5201 0.0257 0.0257 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4282 0.1985 ( 13339 PWs) bands (ev): -22.7618 -22.7618 -22.7293 -22.7293 -18.6091 -18.6091 -18.5878 -18.5878 -18.5482 -18.5482 -18.5261 -18.5261 -16.4035 -16.4035 -16.3903 -16.3903 -16.2110 -16.2110 -16.1657 -16.1657 -16.0433 -16.0433 -15.9845 -15.9845 -15.6577 -15.6577 -15.6026 -15.6026 -15.5858 -15.5858 -15.5795 -15.5795 -15.4468 -15.4468 -15.4231 -15.4231 -9.4564 -9.4564 -9.3983 -9.3983 -7.7031 -7.7031 -7.5496 -7.5496 -7.4738 -7.4738 -7.4350 -7.4350 -4.8566 -4.8566 -4.5830 -4.5830 -4.4753 -4.4753 -4.4252 -4.4252 -3.0706 -3.0706 -3.0264 -3.0264 -2.8876 -2.8876 -2.7725 -2.7725 -2.7431 -2.7431 -2.6401 -2.6401 -2.5993 -2.5993 -2.5089 -2.5089 -2.4556 -2.4556 -2.4138 -2.4138 -2.3236 -2.3236 -2.1845 -2.1845 -1.1338 -1.1338 -0.9759 -0.9759 -0.9244 -0.9244 -0.8253 -0.8253 -0.6708 -0.6708 -0.5901 -0.5901 -0.5483 -0.5483 -0.4567 -0.4567 -0.3568 -0.3568 -0.2962 -0.2962 -0.2323 -0.2323 -0.1488 -0.1488 -0.1078 -0.1078 -0.0260 -0.0260 0.0665 0.0665 0.0859 0.0859 0.2185 0.2185 0.3469 0.3469 0.3584 0.3584 0.5300 0.5300 0.9070 0.9070 1.0707 1.0707 1.2164 1.2164 1.2687 1.2687 1.3831 1.3831 1.4378 1.4378 1.4825 1.4825 1.5105 1.5105 1.5463 1.5463 1.6127 1.6127 1.6814 1.6814 1.7976 1.7976 9.0558 9.0558 9.1388 9.1388 9.3107 9.3107 9.5089 9.5089 9.6483 9.6483 9.6951 9.6951 9.8264 9.8264 10.2073 10.2073 10.3368 10.3368 10.5496 10.5496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9752 0.9752 0.8344 0.8344 0.2654 0.2654 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 0.0000 0.0000 k = 0.2500-0.4282-0.4157 ( 13330 PWs) bands (ev): -22.7614 -22.7614 -22.7296 -22.7296 -18.6074 -18.6074 -18.5880 -18.5880 -18.5639 -18.5639 -18.5117 -18.5117 -16.4036 -16.4036 -16.3902 -16.3902 -16.2157 -16.2157 -16.1592 -16.1592 -16.0435 -16.0435 -15.9845 -15.9845 -15.6573 -15.6573 -15.6034 -15.6034 -15.5873 -15.5873 -15.5817 -15.5817 -15.4416 -15.4416 -15.4261 -15.4261 -9.4577 -9.4577 -9.3986 -9.3986 -7.7149 -7.7149 -7.5440 -7.5440 -7.4659 -7.4659 -7.4379 -7.4379 -4.7913 -4.7913 -4.6502 -4.6502 -4.4732 -4.4732 -4.4085 -4.4085 -3.0558 -3.0558 -3.0249 -3.0249 -2.8841 -2.8841 -2.7775 -2.7775 -2.7618 -2.7618 -2.7129 -2.7129 -2.6043 -2.6043 -2.5053 -2.5053 -2.4229 -2.4229 -2.4027 -2.4027 -2.3202 -2.3202 -2.1602 -2.1602 -1.1020 -1.1020 -1.0470 -1.0470 -0.8581 -0.8581 -0.8134 -0.8134 -0.7192 -0.7192 -0.6142 -0.6142 -0.5357 -0.5357 -0.4575 -0.4575 -0.3506 -0.3506 -0.3000 -0.3000 -0.2567 -0.2567 -0.1637 -0.1637 -0.0975 -0.0975 -0.0189 -0.0189 0.0198 0.0198 0.1282 0.1282 0.2462 0.2462 0.2838 0.2838 0.4234 0.4234 0.5425 0.5425 0.8987 0.8987 1.1189 1.1189 1.2032 1.2032 1.2526 1.2526 1.2900 1.2900 1.4350 1.4350 1.4928 1.4928 1.5599 1.5599 1.5811 1.5811 1.6116 1.6116 1.6698 1.6698 1.7906 1.7906 9.0731 9.0731 9.1499 9.1499 9.4351 9.4351 9.5467 9.5467 9.6350 9.6350 9.7921 9.7921 9.9820 9.9820 10.0673 10.0673 10.2549 10.2549 10.4703 10.4703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9488 0.9488 0.1173 0.1173 0.0273 0.0273 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1702-0.0265 ( 13324 PWs) bands (ev): -22.7712 -22.7712 -22.7209 -22.7209 -18.6376 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1.3520 1.3520 1.3916 1.3916 1.4866 1.4866 1.5020 1.5020 1.5593 1.5593 1.6100 1.6100 1.6417 1.6417 1.8402 1.8402 8.6176 8.6176 9.0360 9.0360 9.2205 9.2205 9.4728 9.4728 9.6984 9.6984 9.7811 9.7811 9.8689 9.8689 9.9998 9.9998 10.2520 10.2520 10.5132 10.5132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9669 0.9669 0.9037 0.9037 0.1223 0.1223 0.0033 0.0033 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1702 0.2805 ( 13314 PWs) bands (ev): -22.7706 -22.7706 -22.7212 -22.7212 -18.6374 -18.6374 -18.5738 -18.5738 -18.5589 -18.5589 -18.4828 -18.4828 -16.4291 -16.4291 -16.4013 -16.4013 -16.1929 -16.1929 -16.1742 -16.1742 -16.0963 -16.0963 -15.9419 -15.9419 -15.6608 -15.6608 -15.6143 -15.6143 -15.5831 -15.5831 -15.5611 -15.5611 -15.4509 -15.4509 -15.4145 -15.4145 -9.4557 -9.4557 -9.3797 -9.3797 -7.6892 -7.6892 -7.5099 -7.5099 -7.4694 -7.4694 -7.4236 -7.4236 -4.8897 -4.8897 -4.6502 -4.6502 -4.5763 -4.5763 -4.4988 -4.4988 -2.9796 -2.9796 -2.9516 -2.9516 -2.8793 -2.8793 -2.7218 -2.7218 -2.6887 -2.6887 -2.6668 -2.6668 -2.5938 -2.5938 -2.5579 -2.5579 -2.4364 -2.4364 -2.3428 -2.3428 -2.2829 -2.2829 -2.2465 -2.2465 -1.1389 -1.1389 -1.0190 -1.0190 -1.0021 -1.0021 -0.8277 -0.8277 -0.6986 -0.6986 -0.6593 -0.6593 -0.5474 -0.5474 -0.4930 -0.4930 -0.3880 -0.3880 -0.2323 -0.2323 -0.1801 -0.1801 -0.1516 -0.1516 -0.0666 -0.0666 -0.0174 -0.0174 0.0206 0.0206 0.1235 0.1235 0.2168 0.2168 0.3044 0.3044 0.3905 0.3905 0.6146 0.6146 0.9878 0.9878 1.1285 1.1285 1.2199 1.2199 1.2635 1.2635 1.3636 1.3636 1.4107 1.4107 1.4672 1.4672 1.4742 1.4742 1.5336 1.5336 1.5939 1.5939 1.6503 1.6503 1.8158 1.8158 8.9295 8.9295 9.0259 9.0259 9.2474 9.2474 9.6217 9.6217 9.7033 9.7033 9.7480 9.7480 9.8941 9.8941 10.1047 10.1047 10.2998 10.2998 10.4544 10.4545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9919 0.9919 0.9864 0.9864 0.4795 0.4795 0.0109 0.0109 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 0.0000 0.0000 k = 0.2500-0.1702-0.3336 ( 13318 PWs) bands (ev): 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1.1327 1.1327 1.1856 1.1856 1.2575 1.2575 1.3932 1.3932 1.4102 1.4102 1.4399 1.4399 1.4818 1.4818 1.5423 1.5423 1.5955 1.5955 1.6505 1.6505 1.8342 1.8342 8.9941 8.9941 9.0461 9.0461 9.3370 9.3370 9.5946 9.5946 9.6712 9.6712 9.7817 9.7817 9.8438 9.8438 9.9460 9.9460 10.2426 10.2426 10.4988 10.4988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9989 0.9989 0.9765 0.9765 0.3268 0.3268 0.0097 0.0097 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 0.0000 0.0000 k =-0.5000-0.1757-0.1110 ( 13344 PWs) bands (ev): -22.7478 -22.7478 -22.7429 -22.7429 -18.6175 -18.6175 -18.5990 -18.5990 -18.5273 -18.5273 -18.5245 -18.5245 -16.4224 -16.4224 -16.3993 -16.3993 -16.2344 -16.2344 -16.1567 -16.1567 -16.0746 -16.0746 -15.9173 -15.9173 -15.6405 -15.6405 -15.6335 -15.6335 -15.6007 -15.6007 -15.5591 -15.5591 -15.4314 -15.4314 -15.4255 -15.4255 -9.4245 -9.4245 -9.4155 -9.4155 -7.5957 -7.5957 -7.5930 -7.5930 -7.4533 -7.4533 -7.4365 -7.4365 -4.9142 -4.9142 -4.7763 -4.7763 -4.6145 -4.6145 -4.5688 -4.5688 -2.9239 -2.9239 -2.8996 -2.8996 -2.7875 -2.7875 -2.7089 -2.7089 -2.6702 -2.6702 -2.6256 -2.6256 -2.6029 -2.6029 -2.4731 -2.4731 -2.4693 -2.4693 -2.3784 -2.3784 -2.3633 -2.3633 -2.3129 -2.3129 -0.9926 -0.9926 -0.9558 -0.9558 -0.7882 -0.7882 -0.7782 -0.7782 -0.7453 -0.7453 -0.5101 -0.5101 -0.5044 -0.5044 -0.4133 -0.4133 -0.3340 -0.3340 -0.2922 -0.2922 -0.2625 -0.2625 -0.1606 -0.1606 -0.1575 -0.1575 -0.0521 -0.0521 0.1083 0.1083 0.1512 0.1512 0.1639 0.1639 0.2244 0.2244 0.3424 0.3424 0.3783 0.3783 0.8347 0.8347 1.0274 1.0274 1.1876 1.1876 1.3038 1.3038 1.3534 1.3534 1.4121 1.4121 1.4276 1.4276 1.5003 1.5003 1.5586 1.5586 1.6507 1.6507 1.7365 1.7365 1.8390 1.8390 9.1040 9.1040 9.1742 9.1742 9.3166 9.3166 9.4221 9.4221 9.6144 9.6144 9.6333 9.6333 9.7120 9.7120 9.9291 9.9291 10.4636 10.4636 10.5374 10.5374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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=-0.5000-0.1757 0.1961 ( 13301 PWs) bands (ev): -22.7472 -22.7472 -22.7432 -22.7432 -18.6166 -18.6166 -18.6047 -18.6047 -18.5317 -18.5317 -18.5206 -18.5206 -16.4227 -16.4227 -16.3984 -16.3984 -16.2201 -16.2201 -16.1600 -16.1600 -16.0810 -16.0810 -15.9162 -15.9162 -15.6438 -15.6438 -15.6291 -15.6291 -15.5949 -15.5949 -15.5612 -15.5612 -15.4312 -15.4312 -15.4249 -15.4249 -9.4331 -9.4331 -9.4204 -9.4204 -7.6164 -7.6164 -7.5812 -7.5812 -7.4794 -7.4794 -7.4627 -7.4627 -4.8030 -4.8030 -4.7575 -4.7575 -4.6512 -4.6512 -4.5915 -4.5915 -2.9001 -2.9001 -2.8460 -2.8460 -2.7680 -2.7680 -2.6877 -2.6877 -2.6643 -2.6643 -2.6314 -2.6314 -2.5495 -2.5495 -2.5278 -2.5278 -2.4640 -2.4640 -2.3868 -2.3868 -2.3146 -2.3146 -2.2996 -2.2996 -1.0523 -1.0523 -0.9415 -0.9415 -0.8879 -0.8879 -0.7351 -0.7351 -0.6876 -0.6876 -0.5575 -0.5575 -0.4273 -0.4273 -0.3966 -0.3966 -0.3697 -0.3697 -0.3475 -0.3475 -0.2941 -0.2941 -0.1862 -0.1862 -0.1201 -0.1201 -0.0551 -0.0551 0.0669 0.0669 0.1014 0.1014 0.1873 0.1873 0.2575 0.2575 0.3016 0.3016 0.3885 0.3885 0.8373 0.8373 1.0461 1.0461 1.1106 1.1106 1.2632 1.2632 1.3762 1.3762 1.3996 1.3996 1.4742 1.4742 1.4833 1.4833 1.5519 1.5519 1.6323 1.6323 1.7031 1.7031 1.8701 1.8701 9.2162 9.2162 9.2600 9.2600 9.3138 9.3138 9.4570 9.4570 9.6076 9.6076 9.6400 9.6400 9.8148 9.8148 10.1350 10.1350 10.3381 10.3381 10.4266 10.4266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9864 0.9864 0.9738 0.9738 0.1942 0.1942 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0823-0.0290 ( 13312 PWs) bands (ev): -22.7612 -22.7612 -22.7284 -22.7284 -18.6205 -18.6205 -18.5860 -18.5860 -18.5586 -18.5586 -18.5187 -18.5187 -16.4035 -16.4035 -16.3819 -16.3819 -16.2244 -16.2244 -16.1647 -16.1647 -16.0663 -16.0663 -15.9445 -15.9445 -15.6579 -15.6579 -15.6133 -15.6133 -15.5945 -15.5945 -15.5635 -15.5635 -15.4374 -15.4374 -15.4200 -15.4200 -9.4599 -9.4599 -9.3990 -9.3990 -7.7049 -7.7049 -7.5304 -7.5304 -7.4706 -7.4706 -7.4375 -7.4375 -4.8930 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0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0823 0.2781 ( 13319 PWs) bands (ev): -22.7609 -22.7609 -22.7284 -22.7284 -18.6177 -18.6177 -18.6003 -18.6003 -18.5423 -18.5423 -18.5291 -18.5291 -16.4035 -16.4035 -16.3814 -16.3814 -16.2096 -16.2096 -16.1698 -16.1698 -16.0715 -16.0715 -15.9418 -15.9418 -15.6455 -15.6455 -15.6102 -15.6102 -15.6035 -15.6035 -15.5659 -15.5659 -15.4355 -15.4355 -15.4220 -15.4220 -9.4658 -9.4658 -9.4064 -9.4064 -7.7102 -7.7102 -7.5365 -7.5365 -7.4967 -7.4967 -7.4594 -7.4594 -4.8131 -4.8131 -4.7030 -4.7030 -4.5504 -4.5504 -4.4612 -4.4612 -2.9400 -2.9400 -2.8962 -2.8962 -2.8728 -2.8728 -2.7550 -2.7550 -2.6553 -2.6553 -2.6363 -2.6363 -2.6231 -2.6231 -2.4659 -2.4659 -2.4364 -2.4364 -2.3912 -2.3912 -2.3083 -2.3083 -2.2460 -2.2460 -1.0780 -1.0780 -0.9828 -0.9828 -0.8711 -0.8711 -0.7915 -0.7915 -0.6690 -0.6690 -0.5710 -0.5710 -0.5170 -0.5170 -0.4284 -0.4284 -0.3843 -0.3843 -0.3123 -0.3123 -0.3048 -0.3048 -0.2325 -0.2325 -0.1221 -0.1221 -0.0368 -0.0368 0.0732 0.0732 0.1056 0.1056 0.1615 0.1615 0.2636 0.2636 0.3966 0.3966 0.5000 0.5000 0.9291 0.9291 1.0753 1.0753 1.1315 1.1315 1.2362 1.2362 1.3079 1.3079 1.3543 1.3543 1.4677 1.4677 1.5385 1.5385 1.6171 1.6171 1.6370 1.6370 1.6636 1.6636 1.8213 1.8213 9.1631 9.1631 9.2222 9.2222 9.4275 9.4275 9.4707 9.4707 9.6558 9.6558 9.7334 9.7334 9.7979 9.7979 10.1697 10.1697 10.3251 10.3251 10.6274 10.6274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9915 0.9915 0.3912 0.3912 0.0020 0.0020 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 0.0000 0.0000 k =-0.5000 0.0823-0.3360 ( 13315 PWs) bands (ev): -22.7605 -22.7605 -22.7288 -22.7288 -18.6160 -18.6160 -18.6032 -18.6032 -18.5572 -18.5572 -18.5126 -18.5126 -16.4036 -16.4036 -16.3820 -16.3820 -16.2137 -16.2137 -16.1639 -16.1639 -16.0695 -16.0695 -15.9447 -15.9447 -15.6604 -15.6604 -15.6134 -15.6134 -15.5811 -15.5811 -15.5716 -15.5716 -15.4352 -15.4352 -15.4213 -15.4213 -9.4685 -9.4685 -9.4057 -9.4057 -7.7249 -7.7249 -7.5311 -7.5311 -7.4899 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.4972 0.4972 0.0678 0.0678 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 0.0000 0.0000 k =-0.5000-0.6917-0.2751 ( 13316 PWs) bands (ev): -22.7673 -22.7673 -22.7212 -22.7212 -18.6079 -18.6079 -18.6047 -18.6047 -18.5567 -18.5567 -18.5299 -18.5299 -16.3827 -16.3827 -16.3660 -16.3660 -16.2063 -16.2063 -16.1830 -16.1830 -16.0533 -16.0533 -15.9724 -15.9724 -15.6722 -15.6722 -15.5929 -15.5929 -15.5850 -15.5850 -15.5750 -15.5750 -15.4429 -15.4429 -15.4168 -15.4168 -9.4809 -9.4809 -9.3972 -9.3972 -7.7599 -7.7599 -7.5359 -7.5359 -7.4733 -7.4733 -7.4357 -7.4357 -4.8769 -4.8769 -4.6267 -4.6267 -4.4067 -4.4067 -4.3949 -4.3949 -3.1015 -3.1015 -2.9702 -2.9702 -2.9145 -2.9145 -2.8210 -2.8210 -2.7293 -2.7293 -2.7063 -2.7063 -2.5993 -2.5993 -2.4688 -2.4688 -2.4360 -2.4360 -2.3765 -2.3765 -2.3249 -2.3249 -2.1668 -2.1668 -1.0929 -1.0929 -0.9909 -0.9909 -0.9036 -0.9036 -0.8168 -0.8168 -0.6219 -0.6219 -0.5564 -0.5564 -0.5260 -0.5260 -0.4090 -0.4090 -0.3753 -0.3753 -0.3063 -0.3063 -0.2815 -0.2815 -0.2137 -0.2137 -0.1481 -0.1481 -0.0561 -0.0561 0.1102 0.1102 0.1349 0.1349 0.1658 0.1658 0.2118 0.2118 0.4157 0.4157 0.6072 0.6072 0.9952 0.9952 1.0350 1.0350 1.1841 1.1841 1.1931 1.1931 1.3870 1.3870 1.4440 1.4440 1.4838 1.4838 1.4912 1.4912 1.6113 1.6113 1.6234 1.6234 1.6803 1.6803 1.7638 1.7638 9.0715 9.0715 9.1379 9.1379 9.4188 9.4188 9.5355 9.5355 9.7099 9.7099 9.7682 9.7682 9.7824 9.7824 9.9657 9.9657 10.2654 10.2654 10.7655 10.7840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.9728 0.9728 0.9540 0.9540 0.0030 0.0030 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6917 0.0320 ( 13282 PWs) bands (ev): -22.7667 -22.7667 -22.7215 -22.7215 -18.6136 -18.6136 -18.5967 -18.5967 -18.5756 -18.5756 -18.5186 -18.5186 -16.3825 -16.3825 -16.3662 -16.3662 -16.1959 -16.1959 -16.1819 -16.1819 -16.0538 -16.0538 -15.9739 -15.9739 -15.6633 -15.6633 -15.5929 -15.5929 -15.5863 -15.5863 -15.5831 -15.5831 -15.4377 -15.4377 -15.4194 -15.4194 -9.4882 -9.4882 -9.4050 -9.4050 -7.7747 -7.7747 -7.5501 -7.5501 -7.4831 -7.4831 -7.4581 -7.4581 -4.7783 -4.7783 -4.6678 -4.6678 -4.4101 -4.4101 -4.3294 -4.3294 -3.0862 -3.0862 -2.9816 -2.9816 -2.8610 -2.8610 -2.7998 -2.7998 -2.7182 -2.7182 -2.6804 -2.6804 -2.5817 -2.5817 -2.5140 -2.5140 -2.4632 -2.4632 -2.3246 -2.3246 -2.2787 -2.2787 -2.2084 -2.2084 -1.0591 -1.0591 -0.9988 -0.9988 -0.9915 -0.9915 -0.8432 -0.8432 -0.6380 -0.6380 -0.5673 -0.5673 -0.4820 -0.4820 -0.4281 -0.4281 -0.3783 -0.3783 -0.3095 -0.3095 -0.2752 -0.2752 -0.2666 -0.2666 -0.1611 -0.1611 -0.0634 -0.0634 0.0310 0.0310 0.1049 0.1049 0.1392 0.1392 0.2986 0.2986 0.3908 0.3908 0.6265 0.6265 0.9379 0.9379 1.1459 1.1459 1.2185 1.2185 1.2314 1.2314 1.3910 1.3910 1.4217 1.4217 1.4271 1.4271 1.5007 1.5007 1.5506 1.5506 1.5733 1.5733 1.6547 1.6547 1.7982 1.7982 9.1334 9.1334 9.1928 9.1928 9.5194 9.5194 9.6038 9.6038 9.7041 9.7041 9.8290 9.8290 9.9708 9.9708 10.2146 10.2146 10.2935 10.2935 10.6272 10.6277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996 0.9996 0.9118 0.9118 0.2094 0.2094 0.0476 0.0476 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 0.0000 0.0000 the Fermi energy is 1.5325 ev ! total energy = -700.48420840 Ry Harris-Foulkes estimate = -700.48420840 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -345.88501296 Ry hartree contribution = 237.21057348 Ry xc contribution = -177.60334909 Ry ewald contribution = -414.20426552 Ry smearing contrib. (-TS) = -0.00215431 Ry convergence has been achieved in 35 iterations Writing output data file BaxPO4x2.save init_run : 19.76s CPU 11.52s WALL ( 1 calls) electrons : 1313.29s CPU 864.44s WALL ( 1 calls) Called by init_run: wfcinit : 17.22s CPU 9.66s WALL ( 1 calls) potinit : 0.36s CPU 0.34s WALL ( 1 calls) Called by electrons: c_bands : 993.73s CPU 694.83s WALL ( 35 calls) sum_band : 292.23s CPU 152.94s WALL ( 35 calls) v_of_rho : 0.96s CPU 0.50s WALL ( 36 calls) v_h : 0.06s CPU 0.04s WALL ( 36 calls) v_xc : 0.89s CPU 0.46s WALL ( 36 calls) newd : 25.41s CPU 15.65s WALL ( 36 calls) mix_rho : 0.93s CPU 0.49s WALL ( 35 calls) Called by c_bands: init_us_2 : 5.40s CPU 2.86s WALL ( 1846 calls) cegterg : 929.90s CPU 661.63s WALL ( 910 calls) Called by sum_band: sum_band:bec : 29.62s CPU 15.03s WALL ( 910 calls) addusdens : 15.23s CPU 10.17s WALL ( 35 calls) Called by *egterg: h_psi : 625.32s CPU 387.28s WALL ( 2890 calls) s_psi : 77.51s CPU 58.31s WALL ( 2890 calls) g_psi : 0.86s CPU 0.90s WALL ( 1954 calls) cdiaghg : 118.90s CPU 118.97s WALL ( 2864 calls) cegterg:over : 32.28s CPU 32.16s WALL ( 1954 calls) cegterg:upda : 27.76s CPU 26.15s WALL ( 1954 calls) cegterg:last : 12.59s CPU 12.55s WALL ( 910 calls) cdiaghg:chol : 7.48s CPU 7.71s WALL ( 2864 calls) cdiaghg:inve : 5.64s CPU 5.67s WALL ( 2864 calls) cdiaghg:para : 10.50s CPU 10.53s WALL ( 5728 calls) Called by h_psi: h_psi:vloc : 444.98s CPU 266.74s WALL ( 2890 calls) h_psi:vnl : 176.21s CPU 117.70s WALL ( 2890 calls) add_vuspsi : 91.26s CPU 60.95s WALL ( 2890 calls) General routines calbec : 141.98s CPU 85.82s WALL ( 3800 calls) fft : 2.65s CPU 1.42s WALL ( 1100 calls) ffts : 0.26s CPU 0.14s WALL ( 284 calls) fftw : 572.32s CPU 326.83s WALL ( 1652104 calls) interpolate : 0.76s CPU 0.40s WALL ( 284 calls) Parallel routines fft_scatter : 228.06s CPU 142.57s WALL ( 1653488 calls) PWSCF : 22m23.96s CPU 14m49.85s WALL This run was terminated on: 19:13:54 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=