Program PWSCF v.5.4.0 starts on 20Mar2017 at 22: 8:28 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 band group 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 42 34 9 3692 2726 394 Max 43 35 10 3698 2762 408 Sum 3049 2497 685 266033 197483 28815 bravais-lattice index = 14 lattice parameter (alat) = 12.4798 a.u. unit-cell volume = 4134.6005 (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 = 244.0000 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)= 12.479750 celldm(2)= 1.008025 celldm(3)= 2.149001 celldm(4)= 0.188924 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.008025 0.000000 ) a(3) = ( 0.000000 0.405998 2.110301 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.992038 -0.190857 ) b(3) = ( 0.000000 0.000000 0.473866 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 Se 6.00 78.96000 Se( 1.00) Br 7.00 79.90400 Br( 1.00) Fe 8.00 55.84500 Fe( 1.00) No symmetry found (note: 1 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity 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 0.1579554), wk = 0.0416667 k( 3) = ( 0.0000000 0.2480096 -0.0477142), wk = 0.0416667 k( 4) = ( 0.0000000 0.2480096 0.1102411), wk = 0.0416667 k( 5) = ( 0.0000000 0.2480096 -0.2056696), wk = 0.0416667 k( 6) = ( 0.0000000 -0.4960192 0.0954285), wk = 0.0208333 k( 7) = ( 0.0000000 -0.4960192 0.2533838), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.1579554), wk = 0.0416667 k( 10) = ( 0.2500000 0.2480096 -0.0477142), wk = 0.0416667 k( 11) = ( 0.2500000 0.2480096 0.1102411), wk = 0.0416667 k( 12) = ( 0.2500000 0.2480096 -0.2056696), wk = 0.0416667 k( 13) = ( 0.2500000 -0.4960192 0.0954285), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4960192 0.2533838), wk = 0.0416667 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.1579554), wk = 0.0416667 k( 17) = ( -0.5000000 0.2480096 -0.0477142), wk = 0.0416667 k( 18) = ( -0.5000000 0.2480096 0.1102411), wk = 0.0416667 k( 19) = ( -0.5000000 0.2480096 -0.2056696), wk = 0.0416667 k( 20) = ( -0.5000000 -0.4960192 0.0954285), wk = 0.0208333 k( 21) = ( -0.5000000 -0.4960192 0.2533838), wk = 0.0416667 k( 22) = ( 0.2500000 -0.0000000 -0.1579554), wk = 0.0416667 k( 23) = ( 0.2500000 -0.2480096 0.0477142), wk = 0.0416667 k( 24) = ( 0.2500000 -0.2480096 -0.1102411), wk = 0.0416667 k( 25) = ( 0.2500000 -0.2480096 0.2056696), wk = 0.0416667 k( 26) = ( 0.2500000 0.4960192 -0.2533838), 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 0.2500000 0.0000000), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 k( 22) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 24) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 26) = ( 0.2500000 0.5000000 -0.3333333), wk = 0.0416667 Dense grid: 266033 G-vectors FFT dimensions: ( 64, 64, 135) Smooth grid: 197483 G-vectors FFT dimensions: ( 60, 60, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.62 Mb ( 698, 152) NL pseudopotentials 1.55 Mb ( 349, 292) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3694) G-vector shells 0.03 Mb ( 3566) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.48 Mb ( 698, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 1.35 Mb ( 292, 2, 152) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 125.99844, renormalised to 126.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 13.4 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.78E-04, avg # of iterations = 2.0 total cpu time spent up to now is 62.6 secs total energy = -581.43198588 Ry Harris-Foulkes estimate = -582.00626361 Ry estimated scf accuracy < 0.83071810 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-04, avg # of iterations = 5.0 total cpu time spent up to now is 100.3 secs total energy = -578.94596496 Ry Harris-Foulkes estimate = -582.77886416 Ry estimated scf accuracy < 30.66821946 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-04, avg # of iterations = 4.3 total cpu time spent up to now is 134.5 secs total energy = -581.03036218 Ry Harris-Foulkes estimate = -582.80825848 Ry estimated scf accuracy < 15.14327338 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-04, avg # of iterations = 2.5 total cpu time spent up to now is 164.4 secs total energy = -581.80159134 Ry Harris-Foulkes estimate = -581.88013609 Ry estimated scf accuracy < 0.47751515 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-04, avg # of iterations = 3.5 total cpu time spent up to now is 190.0 secs total energy = -581.56023406 Ry Harris-Foulkes estimate = -582.26019870 Ry estimated scf accuracy < 27.26445544 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-04, avg # of iterations = 2.1 total cpu time spent up to now is 214.1 secs total energy = -581.81117710 Ry Harris-Foulkes estimate = -581.85386393 Ry estimated scf accuracy < 1.21960509 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-04, avg # of iterations = 1.0 total cpu time spent up to now is 236.0 secs total energy = -581.81208401 Ry Harris-Foulkes estimate = -581.83161555 Ry estimated scf accuracy < 0.66743968 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-04, avg # of iterations = 1.0 total cpu time spent up to now is 258.7 secs total energy = -581.80622871 Ry Harris-Foulkes estimate = -581.82031905 Ry estimated scf accuracy < 0.32034857 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 1.0 total cpu time spent up to now is 280.6 secs total energy = -581.80569449 Ry Harris-Foulkes estimate = -581.81122735 Ry estimated scf accuracy < 0.15534128 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 1.5 total cpu time spent up to now is 302.7 secs total energy = -581.80217351 Ry Harris-Foulkes estimate = -581.80702456 Ry estimated scf accuracy < 0.06700766 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-05, avg # of iterations = 3.3 total cpu time spent up to now is 327.7 secs total energy = -581.79776935 Ry Harris-Foulkes estimate = -581.80339035 Ry estimated scf accuracy < 0.03357895 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-05, avg # of iterations = 4.0 total cpu time spent up to now is 353.9 secs total energy = -581.80028069 Ry Harris-Foulkes estimate = -581.80084519 Ry estimated scf accuracy < 0.00370501 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-06, avg # of iterations = 4.6 total cpu time spent up to now is 381.7 secs total energy = -581.80027831 Ry Harris-Foulkes estimate = -581.80091683 Ry estimated scf accuracy < 0.00444739 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-06, avg # of iterations = 1.0 total cpu time spent up to now is 403.6 secs total energy = -581.80054778 Ry Harris-Foulkes estimate = -581.80068870 Ry estimated scf accuracy < 0.01207047 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-06, avg # of iterations = 1.0 total cpu time spent up to now is 425.6 secs total energy = -581.80061117 Ry Harris-Foulkes estimate = -581.80063873 Ry estimated scf accuracy < 0.00126514 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 total cpu time spent up to now is 447.9 secs total energy = -581.80062304 Ry Harris-Foulkes estimate = -581.80063305 Ry estimated scf accuracy < 0.00044129 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 470.3 secs total energy = -581.80062599 Ry Harris-Foulkes estimate = -581.80062944 Ry estimated scf accuracy < 0.00008128 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-08, avg # of iterations = 1.0 total cpu time spent up to now is 492.2 secs total energy = -581.80062589 Ry Harris-Foulkes estimate = -581.80063080 Ry estimated scf accuracy < 0.00017776 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-08, avg # of iterations = 1.0 total cpu time spent up to now is 515.1 secs total energy = -581.80062817 Ry Harris-Foulkes estimate = -581.80062843 Ry estimated scf accuracy < 0.00001354 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 1.0 total cpu time spent up to now is 537.1 secs total energy = -581.80062827 Ry Harris-Foulkes estimate = -581.80062836 Ry estimated scf accuracy < 0.00000274 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 560.0 secs total energy = -581.80062829 Ry Harris-Foulkes estimate = -581.80062839 Ry estimated scf accuracy < 0.00000200 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 1.0 total cpu time spent up to now is 582.6 secs total energy = -581.80062833 Ry Harris-Foulkes estimate = -581.80062835 Ry estimated scf accuracy < 0.00000012 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-11, avg # of iterations = 1.0 total cpu time spent up to now is 604.7 secs total energy = -581.80062834 Ry Harris-Foulkes estimate = -581.80062834 Ry estimated scf accuracy < 0.00000002 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 2.4 total cpu time spent up to now is 630.4 secs total energy = -581.80062833 Ry Harris-Foulkes estimate = -581.80062834 Ry estimated scf accuracy < 0.00000043 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 2.0 total cpu time spent up to now is 654.9 secs total energy = -581.80062834 Ry Harris-Foulkes estimate = -581.80062834 Ry estimated scf accuracy < 0.00000003 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 1.0 total cpu time spent up to now is 677.7 secs total energy = -581.80062834 Ry Harris-Foulkes estimate = -581.80062834 Ry estimated scf accuracy < 0.00000001 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-12, avg # of iterations = 1.0 total cpu time spent up to now is 700.6 secs total energy = -581.80062834 Ry Harris-Foulkes estimate = -581.80062834 Ry estimated scf accuracy < 0.00000005 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-12, avg # of iterations = 1.0 total cpu time spent up to now is 723.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24661 PWs) bands (ev): -15.3959 -15.3959 -15.3916 -15.3916 -13.1808 -13.1808 -13.1705 -13.1705 -13.0823 -13.0823 -13.0791 -13.0791 -12.3785 -12.3785 -12.3768 -12.3768 -12.1264 -12.1264 -12.0982 -12.0982 -12.0041 -12.0041 -11.9960 -11.9960 -11.9765 -11.9765 -11.9569 -11.9569 -10.3972 -10.3972 -10.3846 -10.3846 -4.0669 -4.0669 -4.0618 -4.0618 -4.0129 -4.0129 -3.9944 -3.9944 -3.2578 -3.2578 -3.2181 -3.2181 -1.9905 -1.9905 -1.9596 -1.9596 -1.4066 -1.4066 -1.3154 -1.3154 -1.2737 -1.2737 -1.2585 -1.2585 -1.1662 -1.1662 -1.1032 -1.1032 -1.0528 -1.0528 -0.9897 -0.9897 -0.9053 -0.9053 -0.8071 -0.8071 -0.6387 -0.6387 -0.5937 -0.5937 -0.5114 -0.5114 -0.4612 -0.4612 -0.4393 -0.4393 -0.3634 -0.3634 -0.3472 -0.3472 -0.2857 -0.2857 -0.1718 -0.1718 -0.1257 -0.1257 -0.0856 -0.0856 -0.0341 -0.0341 0.0636 0.0636 0.1271 0.1271 0.1820 0.1820 0.2354 0.2354 0.3160 0.3160 0.3618 0.3618 0.4083 0.4083 0.5164 0.5164 0.6537 0.6537 0.7741 0.7741 0.8109 0.8109 0.8958 0.8958 2.1448 2.1448 2.2351 2.2351 2.2588 2.2588 2.3124 2.3124 2.6907 2.6907 2.7067 2.7067 2.7824 2.7824 2.8064 2.8064 2.8455 2.8455 2.8999 2.8999 3.5646 3.5646 3.6665 3.6665 4.0199 4.0199 4.0684 4.0684 4.1342 4.1342 4.1743 4.1743 6.7157 6.7157 7.9011 7.9011 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 0.5591 0.5591 0.2811 0.2811 0.0015 0.0015 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 k = 0.0000 0.0000 0.1580 ( 24635 PWs) bands (ev): -15.3948 -15.3948 -15.3927 -15.3927 -13.1782 -13.1782 -13.1731 -13.1730 -13.0815 -13.0814 -13.0799 -13.0799 -12.3782 -12.3780 -12.3773 -12.3771 -12.1207 -12.1203 -12.1069 -12.1065 -12.0010 -12.0008 -11.9973 -11.9972 -11.9714 -11.9712 -11.9615 -11.9613 -10.3941 -10.3940 -10.3877 -10.3877 -4.0705 -4.0679 -4.0639 -4.0610 -4.0106 -4.0029 -4.0008 -3.9945 -3.2482 -3.2478 -3.2283 -3.2279 -1.9837 -1.9788 -1.9683 -1.9630 -1.4062 -1.3825 -1.3626 -1.3342 -1.2902 -1.2832 -1.2530 -1.2120 -1.2052 -1.1553 -1.1179 -1.0619 -1.0414 -1.0231 -0.9975 -0.9791 -0.9046 -0.8719 -0.8492 -0.8476 -0.6348 -0.6319 -0.6140 -0.6058 -0.5127 -0.4854 -0.4807 -0.4566 -0.4349 -0.4192 -0.3995 -0.3775 -0.3261 -0.3074 -0.2834 -0.2492 -0.1834 -0.1432 -0.1410 -0.0971 -0.0939 -0.0659 -0.0392 -0.0162 -0.0003 0.0084 0.1206 0.1255 0.1837 0.1850 0.2020 0.2148 0.2896 0.3251 0.3299 0.3508 0.4775 0.4776 0.5478 0.5729 0.6245 0.6325 0.7203 0.7226 0.8394 0.8645 0.8753 0.9033 2.1558 2.1568 2.1989 2.2013 2.2769 2.2843 2.3077 2.3126 2.6925 2.6933 2.7011 2.7023 2.7917 2.7962 2.8079 2.8099 2.8522 2.8622 2.8828 2.8867 3.5841 3.5843 3.6362 3.6364 4.0280 4.0382 4.0492 4.0621 4.1357 4.1456 4.1542 4.1698 6.9113 6.9130 7.4047 7.4078 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 0.5251 0.5105 0.3709 0.3502 0.0008 0.0005 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 0.2480-0.0477 ( 24679 PWs) bands (ev): -15.3900 -15.3900 -15.3864 -15.3864 -13.1960 -13.1957 -13.1898 -13.1894 -13.0812 -13.0811 -13.0788 -13.0786 -12.3642 -12.3639 -12.3524 -12.3521 -12.1249 -12.1244 -12.0917 -12.0910 -12.0324 -12.0321 -12.0309 -12.0308 -11.9663 -11.9660 -11.9524 -11.9521 -10.3893 -10.3892 -10.3735 -10.3734 -4.0804 -4.0789 -4.0616 -4.0612 -4.0038 -4.0036 -3.9853 -3.9831 -3.2821 -3.2814 -3.2526 -3.2514 -1.9816 -1.9786 -1.9504 -1.9492 -1.4138 -1.4076 -1.3802 -1.3677 -1.3221 -1.3086 -1.2437 -1.2306 -1.1884 -1.1846 -1.0959 -1.0725 -1.0082 -0.9943 -0.9566 -0.9210 -0.8298 -0.8208 -0.7568 -0.7565 -0.6805 -0.6593 -0.6038 -0.6011 -0.5622 -0.5142 -0.4777 -0.4774 -0.4351 -0.4254 -0.4057 -0.3463 -0.2988 -0.2966 -0.2622 -0.2289 -0.1804 -0.1767 -0.1349 -0.1213 -0.0840 -0.0745 -0.0278 -0.0233 0.0550 0.0752 0.1189 0.1200 0.1566 0.1774 0.2234 0.2374 0.3244 0.3249 0.3721 0.3801 0.4707 0.4940 0.5345 0.6090 0.6243 0.6415 0.7563 0.7716 0.8493 0.8741 0.8880 0.8978 2.1448 2.1454 2.1626 2.1627 2.2624 2.2651 2.3012 2.3027 2.6752 2.6773 2.7141 2.7158 2.7719 2.7781 2.8021 2.8120 2.8215 2.8260 2.8473 2.8537 3.5733 3.5841 3.6445 3.6532 3.9225 3.9336 3.9810 3.9857 4.0762 4.0901 4.1284 4.1406 7.1861 7.1875 7.9981 8.0010 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 0.7980 0.7720 0.1846 0.1669 0.0032 0.0020 0.0004 0.0002 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 = 0.0000 0.2480 0.1102 ( 24669 PWs) bands (ev): -15.3893 -15.3893 -15.3871 -15.3871 -13.1931 -13.1929 -13.1925 -13.1922 -13.0815 -13.0814 -13.0785 -13.0785 -12.3703 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3.9753 4.0042 4.0835 4.0844 4.1328 4.1560 7.2483 7.2506 7.8455 7.8501 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 0.8222 0.7860 0.4036 0.3726 0.0035 0.0025 0.0007 0.0002 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 k = 0.0000 0.2480-0.2057 ( 24654 PWs) bands (ev): -15.3889 -15.3889 -15.3875 -15.3875 -13.1957 -13.1954 -13.1900 -13.1897 -13.0803 -13.0801 -13.0797 -13.0796 -12.3752 -12.3751 -12.3391 -12.3386 -12.1305 -12.1296 -12.0910 -12.0909 -12.0362 -12.0356 -12.0250 -12.0248 -11.9635 -11.9632 -11.9548 -11.9544 -10.3857 -10.3856 -10.3771 -10.3769 -4.0858 -4.0777 -4.0617 -4.0614 -4.0079 -3.9975 -3.9842 -3.9818 -3.2714 -3.2714 -3.2629 -3.2619 -1.9707 -1.9704 -1.9560 -1.9515 -1.4279 -1.4259 -1.4006 -1.3771 -1.2997 -1.2919 -1.2421 -1.2415 -1.1855 -1.1487 -1.0989 -1.0791 -1.0156 -0.9894 -0.9421 -0.9413 -0.8276 -0.8268 -0.7711 -0.7544 -0.6704 -0.6523 -0.6246 -0.6001 -0.5491 -0.5419 -0.4567 -0.4562 -0.4314 -0.4186 -0.3769 -0.3688 -0.3105 -0.2872 -0.2550 -0.2336 -0.2155 -0.2056 -0.1488 -0.1425 -0.0725 -0.0386 -0.0192 -0.0123 0.0291 0.0674 0.1168 0.1342 0.1609 0.1957 0.2634 0.2745 0.3139 0.3177 0.3734 0.4036 0.4742 0.4880 0.5114 0.5678 0.6031 0.6621 0.7007 0.7105 0.8728 0.8904 0.9185 0.9314 2.1372 2.1376 2.1631 2.1632 2.2797 2.2898 2.2979 2.3111 2.6771 2.6784 2.7132 2.7135 2.7595 2.7756 2.7827 2.8059 2.8154 2.8247 2.8555 2.8678 3.5818 3.5877 3.6339 3.6458 3.8982 3.9024 3.9689 3.9942 4.0881 4.0984 4.1441 4.1565 7.4286 7.4292 7.5824 7.5851 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 0.7744 0.7577 0.1953 0.1917 0.0080 0.0025 0.0015 0.0003 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 = 0.0000-0.4960 0.0954 ( 24704 PWs) bands (ev): -15.3841 -15.3841 -15.3811 -15.3811 -13.2117 -13.2117 -13.2090 -13.2090 -13.0792 -13.0792 -13.0776 -13.0776 -12.3482 -12.3482 -12.3224 -12.3224 -12.1202 -12.1202 -12.0874 -12.0874 -12.0709 -12.0709 -12.0493 -12.0493 -11.9647 -11.9647 -11.9518 -11.9518 -10.3812 -10.3812 -10.3623 -10.3623 -4.0844 -4.0844 -4.0753 -4.0753 -3.9921 -3.9921 -3.9680 -3.9680 -3.3063 -3.3063 -3.2859 -3.2859 -2.0105 -2.0105 -1.9098 -1.9098 -1.4327 -1.4327 -1.3543 -1.3543 -1.2660 -1.2660 -1.2453 -1.2453 -1.1763 -1.1763 -1.1191 -1.1191 -1.0234 -1.0234 -0.9939 -0.9939 -0.7625 -0.7625 -0.6702 -0.6702 -0.6278 -0.6278 -0.5867 -0.5867 -0.5307 -0.5307 -0.4884 -0.4884 -0.4191 -0.4191 -0.3401 -0.3401 -0.3244 -0.3244 -0.2706 -0.2706 -0.1882 -0.1882 -0.1309 -0.1309 -0.0865 -0.0865 -0.0179 -0.0179 0.0781 0.0781 0.1317 0.1317 0.1616 0.1616 0.2226 0.2226 0.3022 0.3022 0.4503 0.4503 0.5187 0.5187 0.5837 0.5837 0.6683 0.6683 0.7664 0.7664 0.8835 0.8835 0.9256 0.9256 2.0933 2.0933 2.1489 2.1489 2.2522 2.2522 2.2774 2.2774 2.6867 2.6867 2.7178 2.7178 2.7649 2.7649 2.7779 2.7779 2.7941 2.7941 2.8401 2.8401 3.5505 3.5505 3.6270 3.6270 3.8319 3.8319 3.9734 3.9734 4.0364 4.0364 4.0763 4.0763 7.9507 7.9507 8.1525 8.1525 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 0.6299 0.6299 0.1474 0.1474 0.0054 0.0054 0.0021 0.0021 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 k = 0.0000-0.4960 0.2534 ( 24682 PWs) bands (ev): -15.3833 -15.3833 -15.3818 -15.3818 -13.2110 -13.2110 -13.2097 -13.2096 -13.0788 -13.0788 -13.0781 -13.0780 -12.3429 -12.3428 -12.3302 -12.3301 -12.1082 -12.1077 -12.0917 -12.0911 -12.0691 -12.0684 -12.0589 -12.0581 -11.9608 -11.9607 -11.9545 -11.9544 -10.3765 -10.3764 -10.3670 -10.3670 -4.0841 -4.0816 -4.0798 -4.0770 -3.9867 -3.9838 -3.9746 -3.9721 -3.3015 -3.3013 -3.2914 -3.2911 -1.9859 -1.9854 -1.9359 -1.9345 -1.4191 -1.4111 -1.3679 -1.3615 -1.2877 -1.2836 -1.2664 -1.2609 -1.1801 -1.1707 -1.1421 -1.1369 -0.9794 -0.9725 -0.9613 -0.9371 -0.7761 -0.7544 -0.7175 -0.7121 -0.6331 -0.6029 -0.6008 -0.5858 -0.5210 -0.5096 -0.4768 -0.4683 -0.4477 -0.3945 -0.3881 -0.3492 -0.3243 -0.3105 -0.3007 -0.2911 -0.1759 -0.1476 -0.1303 -0.1164 -0.1003 -0.0642 -0.0615 -0.0197 0.0215 0.0708 0.0819 0.1100 0.2174 0.2348 0.2411 0.2627 0.3121 0.3345 0.4048 0.4477 0.4955 0.5347 0.5608 0.5911 0.6560 0.6774 0.6961 0.7274 0.9210 0.9236 0.9354 0.9381 2.1070 2.1091 2.1351 2.1377 2.2569 2.2686 2.2697 2.2814 2.6762 2.6801 2.6873 2.6951 2.7600 2.7608 2.7658 2.7669 2.8247 2.8346 2.8434 2.8520 3.5658 3.5715 3.6043 3.6095 3.8631 3.8694 3.9334 3.9424 4.0391 4.0487 4.0610 4.0663 7.9576 7.9634 8.0730 8.0823 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 0.7864 0.7331 0.6183 0.4788 0.0077 0.0073 0.0051 0.0046 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 k = 0.2500-0.0000-0.0000 ( 24668 PWs) bands (ev): -15.3899 -15.3899 -15.3864 -15.3864 -13.1795 -13.1783 -13.1714 -13.1702 -13.1112 -13.1099 -13.1011 -13.0998 -12.3622 -12.3620 -12.3426 -12.3420 -12.1187 -12.1184 -12.0889 -12.0883 -12.0211 -12.0198 -12.0169 -12.0157 -11.9838 -11.9824 -11.9622 -11.9611 -10.3883 -10.3883 -10.3741 -10.3741 -4.0842 -4.0823 -4.0751 -4.0619 -4.0299 -4.0120 -3.9886 -3.9786 -3.3031 -3.2974 -3.2755 -3.2700 -2.0182 -2.0153 -1.9750 -1.9711 -1.4229 -1.4024 -1.3450 -1.3053 -1.2943 -1.2825 -1.2705 -1.2186 -1.2033 -1.1543 -1.1413 -1.1186 -1.0497 -0.9969 -0.9220 -0.9092 -0.8667 -0.8460 -0.7976 -0.7747 -0.6375 -0.5927 -0.5856 -0.5801 -0.5364 -0.5171 -0.5017 -0.4502 -0.4416 -0.4134 -0.3922 -0.3770 -0.3390 -0.3190 -0.3081 -0.2837 -0.2491 -0.2111 -0.1637 -0.1559 -0.1288 -0.0272 0.0059 0.0351 0.1042 0.1086 0.1435 0.1754 0.2261 0.2341 0.2811 0.2964 0.3170 0.3264 0.3863 0.4407 0.4914 0.5188 0.5279 0.5395 0.6793 0.6884 0.7526 0.7847 0.8575 0.8813 0.9048 0.9385 2.1286 2.1361 2.1810 2.1961 2.2282 2.2389 2.2955 2.3013 2.6810 2.6881 2.7039 2.7396 2.7495 2.7527 2.7652 2.8066 2.8425 2.8551 2.9023 2.9061 3.5304 3.5593 3.6136 3.6519 3.8948 3.9143 3.9374 3.9953 4.0167 4.0543 4.1470 4.1605 7.2110 7.2159 8.1000 8.1129 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 0.7200 0.6042 0.3245 0.0335 0.0165 0.0131 0.0053 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 k = 0.2500-0.0000 0.1580 ( 24694 PWs) bands (ev): -15.3890 -15.3890 -15.3873 -15.3872 -13.1775 -13.1763 -13.1735 -13.1723 -13.1087 -13.1074 -13.1036 -13.1023 -12.3573 -12.3571 -12.3475 -12.3471 -12.1125 -12.1120 -12.0980 -12.0973 -12.0191 -12.0179 -12.0171 -12.0159 -11.9778 -11.9765 -11.9670 -11.9658 -10.3848 -10.3847 -10.3777 -10.3776 -4.0842 -4.0819 -4.0725 -4.0659 -4.0197 -4.0058 -3.9968 -3.9867 -3.2961 -3.2905 -3.2821 -3.2766 -2.0085 -2.0022 -1.9867 -1.9798 -1.4165 -1.4029 -1.3611 -1.3413 -1.3048 -1.2826 -1.2571 -1.2329 -1.1797 -1.1613 -1.1084 -1.0958 -1.0145 -0.9837 -0.9290 -0.9120 -0.8893 -0.8641 -0.8142 -0.7933 -0.6290 -0.6134 -0.5902 -0.5786 -0.5368 -0.5225 -0.4843 -0.4709 -0.4444 -0.4278 -0.4022 -0.3883 -0.3254 -0.2899 -0.2721 -0.2520 -0.2243 -0.1845 -0.1734 -0.1433 -0.1013 -0.0458 -0.0131 0.0204 0.0566 0.0956 0.1310 0.1483 0.1873 0.2271 0.2608 0.2877 0.3006 0.3459 0.4066 0.4529 0.5213 0.5588 0.5876 0.6076 0.6742 0.6958 0.7430 0.7775 0.8408 0.8554 0.8688 0.9076 2.1471 2.1534 2.1735 2.1839 2.2406 2.2487 2.2748 2.2809 2.6886 2.6956 2.7029 2.7241 2.7616 2.7696 2.7781 2.8082 2.8403 2.8473 2.8811 2.8848 3.5539 3.5829 3.6000 3.6336 3.9185 3.9335 3.9578 3.9954 4.0299 4.0596 4.1102 4.1223 7.3533 7.3566 7.7261 7.7312 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 0.5958 0.4685 0.3402 0.0983 0.0068 0.0038 0.0021 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 0.2480-0.0477 ( 24686 PWs) bands (ev): -15.3847 -15.3847 -15.3816 -15.3816 -13.1940 -13.1933 -13.1884 -13.1876 -13.1031 -13.1018 -13.0917 -13.0905 -12.3486 -12.3484 -12.3257 -12.3255 -12.1241 -12.1234 -12.0840 -12.0831 -12.0460 -12.0445 -12.0252 -12.0244 -11.9997 -11.9989 -11.9712 -11.9698 -10.3787 -10.3786 -10.3536 -10.3536 -4.0961 -4.0868 -4.0645 -4.0564 -4.0234 -4.0154 -3.9816 -3.9762 -3.3094 -3.3059 -3.2842 -3.2786 -2.0295 -2.0199 -1.9767 -1.9737 -1.4331 -1.4183 -1.3774 -1.3460 -1.2895 -1.2747 -1.2431 -1.1919 -1.1843 -1.1541 -1.0907 -1.0468 -0.9753 -0.9613 -0.9253 -0.9000 -0.8590 -0.8119 -0.7654 -0.7412 -0.6848 -0.6680 -0.6386 -0.6071 -0.5932 -0.5727 -0.5068 -0.4750 -0.4461 -0.4124 -0.3899 -0.3531 -0.3281 -0.3166 -0.2818 -0.2501 -0.2233 -0.1773 -0.1457 -0.0949 -0.0667 -0.0277 -0.0168 0.0455 0.0703 0.0827 0.1293 0.1911 0.2285 0.2539 0.2648 0.2968 0.3394 0.3634 0.3817 0.4257 0.4897 0.5438 0.5688 0.6042 0.6635 0.6875 0.7478 0.8042 0.8550 0.8911 0.9181 0.9451 2.1095 2.1166 2.1566 2.1649 2.2099 2.2172 2.2908 2.2972 2.6792 2.6908 2.7119 2.7233 2.7461 2.7535 2.7750 2.7805 2.7972 2.8203 2.8386 2.8567 3.4576 3.4677 3.6893 3.7036 3.8682 3.8891 3.9319 3.9381 4.0756 4.0861 4.1730 4.1936 7.5815 7.5861 8.1983 8.2035 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 0.7468 0.5574 0.2101 0.1036 0.0212 0.0123 0.0026 0.0017 0.0005 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 0.2480 0.1102 ( 24692 PWs) bands (ev): -15.3841 -15.3841 -15.3823 -15.3822 -13.1927 -13.1915 -13.1902 -13.1889 -13.1028 -13.1016 -13.0919 -13.0906 -12.3522 -12.3521 -12.3227 -12.3222 -12.1108 -12.1101 -12.0990 -12.0982 -12.0462 -12.0448 -12.0247 -12.0240 -11.9968 -11.9960 -11.9721 -11.9707 -10.3772 -10.3770 -10.3552 -10.3552 -4.0956 -4.0866 -4.0662 -4.0579 -4.0218 -4.0145 -3.9811 -3.9770 -3.3035 -3.3004 -3.2888 -3.2846 -2.0359 -2.0278 -1.9712 -1.9629 -1.4241 -1.4052 -1.3921 -1.3524 -1.2904 -1.2691 -1.2383 -1.2111 -1.1703 -1.1230 -1.1011 -1.0594 -1.0108 -0.9726 -0.9104 -0.8857 -0.8620 -0.8036 -0.7892 -0.7467 -0.7062 -0.6668 -0.6564 -0.6203 -0.5802 -0.5648 -0.4957 -0.4826 -0.4583 -0.3946 -0.3599 -0.3402 -0.3212 -0.2969 -0.2652 -0.2388 -0.2136 -0.1816 -0.1526 -0.1082 -0.0843 -0.0549 -0.0110 0.0488 0.0852 0.0885 0.1523 0.1801 0.2124 0.2455 0.2621 0.2992 0.3321 0.3514 0.4206 0.4470 0.4874 0.5132 0.5488 0.5821 0.6531 0.7034 0.7777 0.8099 0.8692 0.8783 0.9128 0.9335 2.1021 2.1068 2.1554 2.1656 2.2337 2.2440 2.2677 2.2743 2.6801 2.6881 2.7098 2.7358 2.7461 2.7534 2.7755 2.7901 2.8052 2.8133 2.8377 2.8572 3.4568 3.4631 3.6876 3.7043 3.8505 3.8676 3.9567 3.9732 4.0822 4.0906 4.1597 4.1743 7.6458 7.6515 8.0282 8.0317 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 0.7344 0.6055 0.2373 0.0441 0.0211 0.0124 0.0025 0.0008 0.0003 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 0.2480-0.2057 ( 24703 PWs) bands (ev): -15.3838 -15.3838 -15.3825 -15.3825 -13.1940 -13.1932 -13.1885 -13.1877 -13.1022 -13.1009 -13.0927 -13.0913 -12.3543 -12.3542 -12.3184 -12.3180 -12.1249 -12.1239 -12.0880 -12.0874 -12.0462 -12.0449 -12.0235 -12.0228 -11.9962 -11.9952 -11.9731 -11.9715 -10.3767 -10.3766 -10.3557 -10.3556 -4.0934 -4.0855 -4.0644 -4.0592 -4.0231 -4.0141 -3.9839 -3.9777 -3.3031 -3.2994 -3.2907 -3.2845 -2.0211 -2.0170 -1.9828 -1.9759 -1.4328 -1.4157 -1.3889 -1.3654 -1.2912 -1.2725 -1.2427 -1.1951 -1.1578 -1.1251 -1.0908 -1.0618 -0.9959 -0.9660 -0.9067 -0.8833 -0.8639 -0.8348 -0.7792 -0.7329 -0.7015 -0.6681 -0.6320 -0.6201 -0.5679 -0.5492 -0.5273 -0.4786 -0.4588 -0.4088 -0.4023 -0.3627 -0.3318 -0.2966 -0.2416 -0.2263 -0.2070 -0.1896 -0.1377 -0.1185 -0.0788 -0.0614 -0.0310 0.0426 0.0880 0.1160 0.1529 0.1651 0.2211 0.2597 0.2774 0.2977 0.3300 0.3336 0.3796 0.4217 0.5047 0.5359 0.5615 0.6197 0.6707 0.7390 0.7431 0.7833 0.8324 0.8703 0.9317 0.9455 2.0823 2.0890 2.1818 2.1915 2.2208 2.2312 2.2764 2.2891 2.6673 2.6829 2.7114 2.7265 2.7413 2.7535 2.7661 2.7823 2.8020 2.8237 2.8541 2.8706 3.4491 3.4566 3.6915 3.7060 3.8415 3.8669 3.9544 3.9852 4.0807 4.1001 4.1620 4.1733 7.7396 7.7419 7.9258 7.9343 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 0.8760 0.6920 0.2166 0.0833 0.0298 0.0124 0.0049 0.0015 0.0004 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 = 0.2500-0.4960 0.0954 ( 24716 PWs) bands (ev): -15.3795 -15.3795 -15.3768 -15.3768 -13.2070 -13.2066 -13.2044 -13.2037 -13.0914 -13.0906 -13.0886 -13.0880 -12.3376 -12.3374 -12.2977 -12.2975 -12.1253 -12.1245 -12.0843 -12.0839 -12.0725 -12.0723 -12.0480 -12.0473 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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 1.0000 1.0000 0.9166 0.7197 0.3358 0.2287 0.1032 0.0648 0.0173 0.0075 0.0006 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 = 0.2500-0.4960 0.2534 ( 24713 PWs) bands (ev): -15.3788 -15.3788 -15.3775 -15.3775 -13.2064 -13.2059 -13.2050 -13.2044 -13.0907 -13.0899 -13.0893 -13.0886 -12.3294 -12.3293 -12.3098 -12.3097 -12.1112 -12.1104 -12.0909 -12.0902 -12.0692 -12.0687 -12.0575 -12.0568 -11.9965 -11.9960 -11.9868 -11.9861 -10.3556 -10.3555 -10.3469 -10.3468 -4.0931 -4.0800 -4.0742 -4.0654 -4.0062 -3.9970 -3.9868 -3.9837 -3.3129 -3.3091 -3.2977 -3.2970 -2.0268 -2.0166 -1.9963 -1.9919 -1.4163 -1.3876 -1.3527 -1.3236 -1.2767 -1.2386 -1.2206 -1.2031 -1.1587 -1.1502 -1.1295 -1.1080 -0.9770 -0.9512 -0.9321 -0.8879 -0.8341 -0.7944 -0.7750 -0.7477 -0.6753 -0.6553 -0.6353 -0.6203 -0.5644 -0.5484 -0.5291 -0.5039 -0.4333 -0.3950 -0.3702 -0.3481 -0.3045 -0.2900 -0.2588 -0.2180 -0.2029 -0.1788 -0.1473 -0.1187 -0.0912 -0.0576 -0.0283 -0.0009 0.0648 0.1058 0.1262 0.1606 0.2384 0.2446 0.2813 0.3175 0.3379 0.3772 0.4114 0.4341 0.5109 0.5480 0.5690 0.5969 0.6820 0.7154 0.7640 0.7914 0.9085 0.9288 0.9441 0.9661 2.0632 2.0714 2.1175 2.1265 2.2209 2.2332 2.2546 2.2669 2.6733 2.6880 2.7003 2.7154 2.7269 2.7336 2.7597 2.7732 2.7842 2.7962 2.8081 2.8249 3.5250 3.5479 3.5562 3.5700 3.9331 3.9524 3.9692 4.0045 4.0696 4.0745 4.1314 4.1498 8.1719 8.1809 8.2428 8.2508 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 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-0.7965 -0.6671 -0.6671 -0.5525 -0.5525 -0.4829 -0.4829 -0.4607 -0.4607 -0.4189 -0.4189 -0.3636 -0.3636 -0.3331 -0.3331 -0.2814 -0.2814 -0.1771 -0.1771 -0.1556 -0.1556 -0.0692 -0.0692 0.0445 0.0445 0.1184 0.1184 0.1844 0.1844 0.2787 0.2787 0.3024 0.3024 0.3865 0.3865 0.4619 0.4619 0.5159 0.5159 0.5966 0.5966 0.7105 0.7105 0.7539 0.7539 0.9177 0.9177 0.9733 0.9733 2.0729 2.0729 2.1540 2.1540 2.2440 2.2440 2.2811 2.2811 2.6764 2.6764 2.7128 2.7128 2.7436 2.7436 2.7860 2.7860 2.8287 2.8287 2.9001 2.9001 3.5186 3.5186 3.5762 3.5762 3.8182 3.8182 3.9126 3.9126 3.9744 3.9744 4.0792 4.0792 8.0722 8.0722 8.0927 8.0927 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 0.7841 0.7841 0.1998 0.1998 0.0253 0.0253 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 0.0000 0.0000 k =-0.5000 0.0000 0.1580 ( 24698 PWs) bands (ev): -15.3831 -15.3831 -15.3818 -15.3817 -13.1771 -13.1771 -13.1740 -13.1739 -13.1316 -13.1315 -13.1247 -13.1245 -12.3276 -12.3275 -12.3223 -12.3222 -12.1011 -12.1007 -12.0846 -12.0841 -12.0456 -12.0455 -12.0399 -12.0399 -11.9822 -11.9818 -11.9721 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0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2480-0.0477 ( 24696 PWs) bands (ev): -15.3793 -15.3793 -15.3769 -15.3768 -13.1922 -13.1911 -13.1872 -13.1862 -13.1190 -13.1178 -13.1089 -13.1078 -12.3218 -12.3217 -12.3034 -12.3032 -12.1185 -12.1177 -12.0748 -12.0738 -12.0547 -12.0547 -12.0438 -12.0438 -12.0101 -12.0092 -12.0036 -12.0030 -10.3571 -10.3571 -10.3449 -10.3449 -4.0996 -4.0954 -4.0716 -4.0641 -4.0172 -4.0157 -3.9903 -3.9878 -3.3315 -3.3268 -3.3172 -3.3129 -2.0589 -2.0491 -2.0210 -2.0192 -1.4197 -1.4003 -1.3379 -1.3234 -1.2323 -1.2134 -1.1883 -1.1802 -1.1391 -1.1117 -1.0992 -1.0798 -1.0412 -1.0090 -0.9615 -0.9524 -0.8723 -0.8674 -0.7754 -0.7291 -0.7106 -0.7102 -0.6515 -0.5572 -0.5248 -0.5029 -0.4914 -0.4691 -0.4600 -0.4428 -0.4309 -0.4099 -0.3021 -0.3007 -0.2803 -0.2459 -0.1949 -0.1863 -0.1097 -0.0767 -0.0263 -0.0222 0.0135 0.0493 0.0850 0.1344 0.2075 0.2261 0.2489 0.2641 0.2911 0.3092 0.3616 0.3804 0.3964 0.4058 0.5402 0.5537 0.6266 0.6388 0.7026 0.7342 0.8062 0.8240 0.8671 0.9154 0.9431 0.9778 2.0882 2.0882 2.1284 2.1309 2.1669 2.1688 2.2639 2.2656 2.6741 2.6786 2.6938 2.6942 2.7310 2.7324 2.7638 2.7675 2.8066 2.8119 2.8481 2.8488 3.5292 3.5420 3.5716 3.5722 3.9098 3.9162 3.9620 3.9710 4.0051 4.0317 4.1389 4.1499 8.2342 8.2357 8.3627 8.3644 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 0.8103 0.7551 0.5010 0.4943 0.0615 0.0558 0.0058 0.0044 0.0003 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 =-0.5000 0.2480 0.1102 ( 24730 PWs) bands (ev): -15.3788 -15.3787 -15.3774 -15.3774 -13.1913 -13.1905 -13.1878 -13.1872 -13.1181 -13.1169 -13.1097 -13.1087 -12.3197 -12.3195 -12.3068 -12.3068 -12.1014 -12.1011 -12.0951 -12.0939 -12.0477 -12.0477 -12.0463 -12.0462 -12.0148 -12.0136 -11.9988 -11.9984 -10.3572 -10.3571 -10.3449 -10.3448 -4.0938 -4.0889 -4.0757 -4.0689 -4.0163 -4.0155 -3.9934 -3.9903 -3.3323 -3.3278 -3.3156 -3.3104 -2.0968 -2.0871 -1.9752 -1.9751 -1.4183 -1.3873 -1.3570 -1.3398 -1.2472 -1.2308 -1.1899 -1.1782 -1.1459 -1.1303 -1.0951 -1.0892 -1.0439 -1.0266 -0.9177 -0.9081 -0.8667 -0.8199 -0.7835 -0.7634 -0.7112 -0.6658 -0.6041 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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 0.7986 0.5401 0.2836 0.2823 0.0474 0.0127 0.0052 0.0020 0.0004 0.0002 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 0.2480-0.2057 ( 24720 PWs) bands (ev): -15.3787 -15.3786 -15.3775 -15.3775 -13.1913 -13.1906 -13.1878 -13.1870 -13.1154 -13.1149 -13.1120 -13.1113 -12.3276 -12.3276 -12.2961 -12.2960 -12.1169 -12.1158 -12.0804 -12.0803 -12.0532 -12.0529 -12.0445 -12.0445 -12.0105 -12.0097 -12.0010 -12.0006 -10.3511 -10.3511 -10.3510 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=-0.5000-0.4960 0.0954 ( 24656 PWs) bands (ev): -15.3748 -15.3748 -15.3726 -15.3726 -13.2015 -13.2015 -13.1990 -13.1990 -13.1034 -13.1034 -13.0990 -13.0990 -12.3233 -12.3233 -12.2712 -12.2712 -12.1088 -12.1088 -12.0841 -12.0841 -12.0800 -12.0800 -12.0488 -12.0488 -12.0340 -12.0340 -12.0324 -12.0324 -10.3356 -10.3356 -10.3264 -10.3264 -4.1076 -4.1076 -4.0620 -4.0620 -4.0008 -4.0008 -3.9929 -3.9929 -3.3156 -3.3156 -3.3097 -3.3097 -2.0696 -2.0696 -2.0258 -2.0258 -1.4126 -1.4126 -1.3260 -1.3260 -1.2502 -1.2502 -1.1495 -1.1495 -1.1127 -1.1127 -1.0689 -1.0689 -0.9731 -0.9731 -0.9481 -0.9481 -0.8754 -0.8754 -0.8010 -0.8010 -0.6724 -0.6724 -0.5776 -0.5776 -0.5475 -0.5475 -0.4754 -0.4754 -0.4514 -0.4514 -0.4089 -0.4089 -0.3157 -0.3157 -0.2606 -0.2606 -0.1657 -0.1657 -0.1093 -0.1093 -0.0545 -0.0545 0.0390 0.0390 0.1132 0.1132 0.1794 0.1794 0.2584 0.2584 0.2832 0.2832 0.3724 0.3724 0.4489 0.4489 0.5103 0.5103 0.5707 0.5707 0.6907 0.6907 0.8483 0.8483 0.9653 0.9653 1.0337 1.0337 2.0289 2.0289 2.0796 2.0796 2.1660 2.1660 2.2552 2.2552 2.6739 2.6739 2.6970 2.6970 2.7276 2.7276 2.7529 2.7529 2.7653 2.7653 2.8133 2.8133 3.4653 3.4653 3.5669 3.5669 3.9939 3.9939 4.0381 4.0381 4.1197 4.1197 4.2129 4.2129 8.3327 8.3327 8.3544 8.3544 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 0.8129 0.8129 0.4439 0.4439 0.0773 0.0773 0.0129 0.0129 0.0052 0.0052 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 k =-0.5000-0.4960 0.2534 ( 24688 PWs) bands (ev): -15.3743 -15.3742 -15.3732 -15.3731 -13.2009 -13.2009 -13.1996 -13.1996 -13.1024 -13.1023 -13.1002 -13.1001 -12.3125 -12.3124 -12.2871 -12.2869 -12.0985 -12.0978 -12.0878 -12.0872 -12.0732 -12.0720 -12.0552 -12.0539 -12.0363 -12.0357 -12.0345 -12.0342 -10.3333 -10.3332 -10.3287 -10.3287 -4.0966 -4.0956 -4.0737 -4.0728 -3.9994 -3.9993 -3.9956 -3.9954 -3.3137 -3.3134 -3.3108 -3.3104 -2.0598 -2.0557 -2.0378 -2.0334 -1.4024 -1.3954 -1.3683 -1.3534 -1.2197 -1.2169 -1.1835 -1.1644 -1.1157 -1.0953 -1.0941 -1.0702 -0.9718 -0.9681 -0.9619 -0.9412 -0.8955 -0.8612 -0.8285 -0.7894 -0.6241 -0.6163 -0.5856 -0.5796 -0.5215 -0.5146 -0.4892 -0.4831 -0.4524 -0.4493 -0.4355 -0.4268 -0.3009 -0.2994 -0.2735 -0.2668 -0.1704 -0.1338 -0.1312 -0.1089 -0.0738 -0.0475 -0.0154 0.0010 0.1151 0.1255 0.1541 0.1851 0.2375 0.2492 0.2814 0.3068 0.4041 0.4082 0.4324 0.4384 0.5040 0.5485 0.5510 0.5893 0.6823 0.7900 0.8056 0.8709 0.9564 0.9660 0.9929 1.0012 2.0413 2.0461 2.0668 2.0722 2.1804 2.1966 2.2244 2.2406 2.6801 2.6886 2.6889 2.6947 2.7219 2.7282 2.7435 2.7454 2.7707 2.7796 2.7982 2.8046 3.4908 3.5004 3.5396 3.5513 3.9909 4.0123 4.0151 4.0308 4.1461 4.1474 4.1923 4.1948 8.3423 8.3426 8.3483 8.3526 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 0.7340 0.5965 0.5916 0.4855 0.1130 0.0743 0.0255 0.0223 0.0035 0.0018 0.0005 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 k = 0.2500-0.0000-0.1580 ( 24694 PWs) bands (ev): -15.3890 -15.3890 -15.3873 -15.3872 -13.1775 -13.1763 -13.1735 -13.1723 -13.1087 -13.1074 -13.1036 -13.1023 -12.3573 -12.3571 -12.3475 -12.3471 -12.1125 -12.1120 -12.0980 -12.0973 -12.0191 -12.0179 -12.0171 -12.0159 -11.9778 -11.9765 -11.9670 -11.9658 -10.3848 -10.3847 -10.3777 -10.3776 -4.0842 -4.0819 -4.0725 -4.0659 -4.0197 -4.0058 -3.9968 -3.9867 -3.2961 -3.2905 -3.2821 -3.2766 -2.0085 -2.0022 -1.9867 -1.9798 -1.4165 -1.4029 -1.3611 -1.3413 -1.3048 -1.2826 -1.2571 -1.2329 -1.1797 -1.1613 -1.1084 -1.0958 -1.0145 -0.9837 -0.9290 -0.9120 -0.8893 -0.8641 -0.8142 -0.7933 -0.6290 -0.6134 -0.5902 -0.5786 -0.5368 -0.5225 -0.4843 -0.4709 -0.4444 -0.4278 -0.4022 -0.3883 -0.3254 -0.2899 -0.2721 -0.2520 -0.2243 -0.1845 -0.1734 -0.1433 -0.1013 -0.0458 -0.0131 0.0204 0.0566 0.0956 0.1310 0.1483 0.1873 0.2271 0.2608 0.2877 0.3006 0.3459 0.4066 0.4529 0.5213 0.5588 0.5876 0.6076 0.6742 0.6958 0.7430 0.7775 0.8408 0.8554 0.8688 0.9076 2.1471 2.1534 2.1735 2.1839 2.2406 2.2487 2.2748 2.2809 2.6886 2.6956 2.7029 2.7241 2.7616 2.7696 2.7781 2.8082 2.8403 2.8473 2.8811 2.8848 3.5539 3.5829 3.6000 3.6336 3.9185 3.9335 3.9578 3.9954 4.0299 4.0596 4.1102 4.1223 7.3533 7.3566 7.7261 7.7312 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 0.5958 0.4685 0.3402 0.0983 0.0068 0.0038 0.0021 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 = 0.2500-0.2480 0.0477 ( 24686 PWs) bands (ev): -15.3847 -15.3847 -15.3816 -15.3816 -13.1940 -13.1933 -13.1884 -13.1876 -13.1031 -13.1018 -13.0917 -13.0905 -12.3486 -12.3484 -12.3257 -12.3255 -12.1241 -12.1234 -12.0840 -12.0831 -12.0460 -12.0445 -12.0252 -12.0245 -11.9997 -11.9989 -11.9712 -11.9698 -10.3787 -10.3786 -10.3536 -10.3536 -4.0961 -4.0868 -4.0645 -4.0564 -4.0234 -4.0154 -3.9816 -3.9762 -3.3094 -3.3059 -3.2842 -3.2786 -2.0295 -2.0199 -1.9767 -1.9737 -1.4331 -1.4183 -1.3774 -1.3460 -1.2895 -1.2747 -1.2431 -1.1919 -1.1843 -1.1541 -1.0907 -1.0468 -0.9753 -0.9613 -0.9253 -0.9000 -0.8590 -0.8119 -0.7654 -0.7412 -0.6848 -0.6680 -0.6386 -0.6071 -0.5932 -0.5727 -0.5068 -0.4750 -0.4461 -0.4124 -0.3899 -0.3531 -0.3281 -0.3166 -0.2818 -0.2501 -0.2233 -0.1773 -0.1457 -0.0949 -0.0667 -0.0277 -0.0168 0.0455 0.0703 0.0827 0.1293 0.1911 0.2285 0.2539 0.2648 0.2968 0.3394 0.3634 0.3817 0.4257 0.4897 0.5438 0.5688 0.6042 0.6635 0.6875 0.7478 0.8042 0.8550 0.8911 0.9181 0.9451 2.1095 2.1166 2.1566 2.1649 2.2099 2.2172 2.2908 2.2972 2.6792 2.6908 2.7119 2.7233 2.7461 2.7535 2.7750 2.7805 2.7972 2.8203 2.8386 2.8567 3.4576 3.4677 3.6893 3.7036 3.8682 3.8891 3.9319 3.9381 4.0756 4.0861 4.1730 4.1936 7.5815 7.5861 8.1983 8.2035 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 0.7468 0.5574 0.2101 0.1036 0.0212 0.0123 0.0026 0.0017 0.0005 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 = 0.2500-0.2480-0.1102 ( 24692 PWs) bands (ev): -15.3841 -15.3841 -15.3823 -15.3822 -13.1927 -13.1915 -13.1902 -13.1890 -13.1028 -13.1016 -13.0919 -13.0906 -12.3522 -12.3521 -12.3227 -12.3222 -12.1108 -12.1101 -12.0990 -12.0982 -12.0462 -12.0448 -12.0247 -12.0240 -11.9968 -11.9961 -11.9721 -11.9707 -10.3772 -10.3770 -10.3552 -10.3552 -4.0956 -4.0866 -4.0662 -4.0579 -4.0218 -4.0145 -3.9811 -3.9770 -3.3035 -3.3004 -3.2888 -3.2846 -2.0359 -2.0278 -1.9712 -1.9629 -1.4241 -1.4052 -1.3921 -1.3524 -1.2904 -1.2691 -1.2383 -1.2111 -1.1703 -1.1230 -1.1011 -1.0594 -1.0108 -0.9726 -0.9104 -0.8857 -0.8620 -0.8036 -0.7892 -0.7467 -0.7062 -0.6668 -0.6564 -0.6203 -0.5802 -0.5648 -0.4957 -0.4826 -0.4583 -0.3946 -0.3599 -0.3402 -0.3212 -0.2969 -0.2652 -0.2388 -0.2136 -0.1816 -0.1526 -0.1082 -0.0843 -0.0549 -0.0110 0.0488 0.0852 0.0885 0.1523 0.1801 0.2124 0.2455 0.2621 0.2992 0.3321 0.3514 0.4206 0.4470 0.4874 0.5132 0.5488 0.5821 0.6531 0.7034 0.7777 0.8099 0.8692 0.8783 0.9128 0.9335 2.1021 2.1068 2.1554 2.1656 2.2337 2.2440 2.2677 2.2743 2.6801 2.6881 2.7098 2.7358 2.7461 2.7534 2.7755 2.7901 2.8052 2.8133 2.8377 2.8572 3.4568 3.4631 3.6876 3.7043 3.8505 3.8676 3.9567 3.9732 4.0822 4.0906 4.1597 4.1743 7.6458 7.6515 8.0282 8.0317 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 0.7344 0.6055 0.2373 0.0441 0.0211 0.0124 0.0025 0.0008 0.0003 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 = 0.2500-0.2480 0.2057 ( 24703 PWs) bands (ev): -15.3838 -15.3838 -15.3825 -15.3825 -13.1940 -13.1932 -13.1885 -13.1877 -13.1022 -13.1009 -13.0927 -13.0913 -12.3543 -12.3542 -12.3184 -12.3180 -12.1249 -12.1239 -12.0880 -12.0874 -12.0462 -12.0449 -12.0235 -12.0228 -11.9962 -11.9952 -11.9731 -11.9715 -10.3767 -10.3766 -10.3557 -10.3556 -4.0934 -4.0855 -4.0644 -4.0592 -4.0231 -4.0141 -3.9839 -3.9777 -3.3031 -3.2994 -3.2907 -3.2845 -2.0211 -2.0170 -1.9828 -1.9759 -1.4328 -1.4157 -1.3889 -1.3654 -1.2912 -1.2725 -1.2427 -1.1951 -1.1578 -1.1251 -1.0908 -1.0618 -0.9959 -0.9660 -0.9067 -0.8833 -0.8639 -0.8348 -0.7792 -0.7329 -0.7015 -0.6681 -0.6320 -0.6201 -0.5679 -0.5492 -0.5273 -0.4786 -0.4588 -0.4088 -0.4023 -0.3627 -0.3318 -0.2966 -0.2416 -0.2263 -0.2070 -0.1896 -0.1377 -0.1185 -0.0788 -0.0614 -0.0310 0.0426 0.0880 0.1160 0.1529 0.1651 0.2211 0.2598 0.2774 0.2977 0.3300 0.3336 0.3796 0.4217 0.5047 0.5359 0.5615 0.6197 0.6707 0.7390 0.7431 0.7833 0.8324 0.8703 0.9317 0.9455 2.0823 2.0890 2.1818 2.1915 2.2208 2.2312 2.2764 2.2891 2.6673 2.6829 2.7114 2.7265 2.7413 2.7535 2.7661 2.7823 2.8020 2.8237 2.8541 2.8706 3.4491 3.4566 3.6915 3.7060 3.8415 3.8669 3.9544 3.9852 4.0807 4.1001 4.1620 4.1733 7.7396 7.7419 7.9258 7.9343 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 0.8760 0.6920 0.2166 0.0833 0.0298 0.0124 0.0049 0.0015 0.0004 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 0.4960-0.2534 ( 24713 PWs) bands (ev): -15.3788 -15.3788 -15.3775 -15.3775 -13.2064 -13.2059 -13.2050 -13.2044 -13.0907 -13.0899 -13.0893 -13.0886 -12.3294 -12.3293 -12.3098 -12.3097 -12.1112 -12.1104 -12.0909 -12.0902 -12.0692 -12.0687 -12.0575 -12.0568 -11.9965 -11.9960 -11.9868 -11.9861 -10.3556 -10.3555 -10.3469 -10.3468 -4.0931 -4.0800 -4.0742 -4.0654 -4.0062 -3.9970 -3.9868 -3.9837 -3.3129 -3.3091 -3.2977 -3.2970 -2.0268 -2.0166 -1.9963 -1.9919 -1.4163 -1.3876 -1.3527 -1.3236 -1.2767 -1.2386 -1.2206 -1.2031 -1.1587 -1.1502 -1.1295 -1.1080 -0.9770 -0.9512 -0.9321 -0.8879 -0.8341 -0.7944 -0.7750 -0.7477 -0.6753 -0.6553 -0.6353 -0.6203 -0.5644 -0.5484 -0.5291 -0.5039 -0.4333 -0.3950 -0.3702 -0.3481 -0.3045 -0.2900 -0.2588 -0.2180 -0.2029 -0.1788 -0.1473 -0.1187 -0.0912 -0.0576 -0.0283 -0.0009 0.0648 0.1058 0.1262 0.1606 0.2384 0.2446 0.2813 0.3175 0.3379 0.3772 0.4114 0.4341 0.5109 0.5480 0.5690 0.5969 0.6820 0.7154 0.7640 0.7914 0.9085 0.9288 0.9441 0.9661 2.0632 2.0714 2.1175 2.1265 2.2209 2.2332 2.2546 2.2669 2.6733 2.6880 2.7003 2.7154 2.7269 2.7336 2.7597 2.7732 2.7842 2.7962 2.8081 2.8249 3.5250 3.5479 3.5562 3.5700 3.9331 3.9524 3.9692 4.0045 4.0696 4.0745 4.1314 4.1498 8.1719 8.1809 8.2428 8.2508 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 0.8194 0.6068 0.3850 0.1707 0.0815 0.0512 0.0079 0.0029 0.0013 0.0005 0.0002 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 the Fermi energy is 2.6939 ev ! total energy = -581.80062834 Ry Harris-Foulkes estimate = -581.80062834 Ry estimated scf accuracy < 3.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -147.91286201 Ry hartree contribution = 128.72913898 Ry xc contribution = -195.25388864 Ry ewald contribution = -367.36050917 Ry smearing contrib. (-TS) = -0.00250750 Ry convergence has been achieved in 28 iterations Writing output data file FeSeBr7.save init_run : 20.37s CPU 11.33s WALL ( 1 calls) electrons : 1085.46s CPU 709.84s WALL ( 1 calls) Called by init_run: wfcinit : 18.46s CPU 10.13s WALL ( 1 calls) potinit : 0.44s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 824.67s CPU 574.52s WALL ( 29 calls) sum_band : 252.13s CPU 130.30s WALL ( 29 calls) v_of_rho : 0.55s CPU 0.28s WALL ( 29 calls) v_h : 0.07s CPU 0.04s WALL ( 29 calls) v_xc : 0.48s CPU 0.24s WALL ( 29 calls) newd : 6.94s CPU 4.09s WALL ( 29 calls) mix_rho : 0.79s CPU 0.42s WALL ( 29 calls) Called by c_bands: init_us_2 : 3.06s CPU 1.67s WALL ( 1534 calls) cegterg : 795.39s CPU 559.09s WALL ( 754 calls) Called by sum_band: sum_band:bec : 11.68s CPU 5.90s WALL ( 754 calls) addusdens : 4.03s CPU 2.54s WALL ( 29 calls) Called by *egterg: h_psi : 592.39s CPU 378.43s WALL ( 2240 calls) s_psi : 32.00s CPU 24.84s WALL ( 2240 calls) g_psi : 0.69s CPU 0.57s WALL ( 1460 calls) cdiaghg : 87.44s CPU 83.26s WALL ( 2188 calls) cegterg:over : 25.17s CPU 25.16s WALL ( 1460 calls) cegterg:upda : 21.15s CPU 18.05s WALL ( 1460 calls) cegterg:last : 9.60s CPU 9.52s WALL ( 754 calls) cdiaghg:chol : 3.41s CPU 3.47s WALL ( 2188 calls) cdiaghg:inve : 2.92s CPU 2.68s WALL ( 2188 calls) cdiaghg:para : 5.64s CPU 5.86s WALL ( 4376 calls) Called by h_psi: h_psi:vloc : 515.60s CPU 322.88s WALL ( 2240 calls) h_psi:vnl : 73.99s CPU 53.68s WALL ( 2240 calls) add_vuspsi : 34.13s CPU 24.77s WALL ( 2240 calls) General routines calbec : 71.20s CPU 44.85s WALL ( 2994 calls) fft : 2.03s CPU 1.10s WALL ( 893 calls) ffts : 0.45s CPU 0.22s WALL ( 232 calls) fftw : 685.93s CPU 408.01s WALL ( 1212048 calls) interpolate : 0.81s CPU 0.43s WALL ( 232 calls) Parallel routines fft_scatter : 423.09s CPU 268.30s WALL ( 1213173 calls) PWSCF : 18m47.09s CPU 12m28.68s WALL This run was terminated on: 22:20:57 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=