Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 1:46: 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), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 34 10 4317 2512 386 Max 50 35 11 4331 2547 396 Sum 3593 2507 725 311407 182251 28213 bravais-lattice index = 14 lattice parameter (alat) = 13.2690 a.u. unit-cell volume = 1887.1702 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 98.00 number of Kohn-Sham states= 118 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.269018 celldm(2)= 1.000000 celldm(3)= 1.442678 celldm(4)= 0.016137 celldm(5)= 0.016137 celldm(6)= 0.828493 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.828493 0.559999 0.000000 ) a(3) = ( 0.023280 0.007130 1.442473 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.479456 -0.008826 ) b(2) = ( 0.000000 1.785718 -0.008826 ) b(3) = ( 0.000000 0.000000 0.693254 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 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. # 3 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 Mn 15.00 54.93800 Mn( 1.00) Se 6.00 78.96000 Se( 1.00) Bi 15.00 208.98040 Bi( 1.00) I 7.00 126.90450 I( 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= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2310846), wk = 0.0266667 k( 3) = ( 0.0000000 0.3571436 -0.0017653), wk = 0.0266667 k( 4) = ( 0.0000000 0.3571436 0.2293194), wk = 0.0266667 k( 5) = ( 0.0000000 0.3571436 -0.2328499), wk = 0.0266667 k( 6) = ( 0.0000000 0.7142872 -0.0035306), wk = 0.0266667 k( 7) = ( 0.0000000 0.7142872 0.2275541), wk = 0.0266667 k( 8) = ( 0.0000000 0.7142872 -0.2346152), wk = 0.0266667 k( 9) = ( 0.2000000 -0.2958911 -0.0017653), wk = 0.0266667 k( 10) = ( 0.2000000 -0.2958911 0.2293194), wk = 0.0266667 k( 11) = ( 0.2000000 -0.2958911 -0.2328499), wk = 0.0266667 k( 12) = ( 0.2000000 0.0612525 -0.0035306), wk = 0.0266667 k( 13) = ( 0.2000000 0.0612525 0.2275541), wk = 0.0266667 k( 14) = ( 0.2000000 0.0612525 -0.2346152), wk = 0.0266667 k( 15) = ( 0.2000000 0.4183961 -0.0052958), wk = 0.0266667 k( 16) = ( 0.2000000 0.4183961 0.2257888), wk = 0.0266667 k( 17) = ( 0.2000000 0.4183961 -0.2363805), wk = 0.0266667 k( 18) = ( 0.2000000 -1.0101783 0.0017653), wk = 0.0266667 k( 19) = ( 0.2000000 -1.0101783 0.2328499), wk = 0.0266667 k( 20) = ( 0.2000000 -1.0101783 -0.2293194), wk = 0.0266667 k( 21) = ( 0.2000000 -0.6530347 -0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.6530347 0.2310846), wk = 0.0266667 k( 23) = ( 0.2000000 -0.6530347 -0.2310846), wk = 0.0266667 k( 24) = ( 0.4000000 -0.5917822 -0.0035306), wk = 0.0266667 k( 25) = ( 0.4000000 -0.5917822 0.2275541), wk = 0.0266667 k( 26) = ( 0.4000000 -0.5917822 -0.2346152), wk = 0.0266667 k( 27) = ( 0.4000000 -0.2346386 -0.0052958), wk = 0.0266667 k( 28) = ( 0.4000000 -0.2346386 0.2257888), wk = 0.0266667 k( 29) = ( 0.4000000 -0.2346386 -0.2363805), wk = 0.0266667 k( 30) = ( 0.4000000 0.1225050 -0.0070611), wk = 0.0266667 k( 31) = ( 0.4000000 0.1225050 0.2240235), wk = 0.0266667 k( 32) = ( 0.4000000 0.1225050 -0.2381458), wk = 0.0266667 k( 33) = ( 0.4000000 -1.3060694 0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -1.3060694 0.2310846), wk = 0.0266667 k( 35) = ( 0.4000000 -1.3060694 -0.2310846), wk = 0.0266667 k( 36) = ( 0.4000000 -0.9489258 -0.0017653), wk = 0.0266667 k( 37) = ( 0.4000000 -0.9489258 0.2293194), wk = 0.0266667 k( 38) = ( 0.4000000 -0.9489258 -0.2328499), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0266667 k( 11) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0266667 k( 12) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 13) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 14) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0266667 k( 15) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 17) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0266667 k( 18) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 19) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 20) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 21) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 23) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0266667 k( 24) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 25) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0266667 k( 26) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0266667 k( 27) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 28) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0266667 k( 29) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0266667 k( 30) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 31) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 32) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0266667 k( 33) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 35) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 36) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0266667 k( 37) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 38) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0266667 Dense grid: 311407 G-vectors FFT dimensions: ( 96, 96, 135) Smooth grid: 182251 G-vectors FFT dimensions: ( 75, 75, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.24 Mb ( 686, 118) NL pseudopotentials 1.36 Mb ( 343, 260) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 4329) G-vector shells 0.03 Mb ( 4264) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.94 Mb ( 686, 472) Each subspace H/S matrix 0.09 Mb ( 78, 78) Each matrix 0.94 Mb ( 260, 2, 118) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 97.99679, renormalised to 98.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 15.9 secs per-process dynamical memory: 117.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 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 = 8.71E-04, avg # of iterations = 1.0 total cpu time spent up to now is 84.4 secs total energy = -868.91636524 Ry Harris-Foulkes estimate = -869.50256784 Ry estimated scf accuracy < 0.85044521 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-04, avg # of iterations = 4.0 total cpu time spent up to now is 129.0 secs total energy = -867.47440742 Ry Harris-Foulkes estimate = -870.64364385 Ry estimated scf accuracy < 28.25945631 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-04, avg # of iterations = 4.9 total cpu time spent up to now is 180.4 secs total energy = -868.49793852 Ry Harris-Foulkes estimate = -871.19430624 Ry estimated scf accuracy < 37.03419541 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-04, avg # of iterations = 5.1 total cpu time spent up to now is 229.2 secs total energy = -868.72143092 Ry Harris-Foulkes estimate = -869.67511314 Ry estimated scf accuracy < 8.04233386 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-04, avg # of iterations = 2.1 total cpu time spent up to now is 260.6 secs total energy = -869.25022858 Ry Harris-Foulkes estimate = -869.31759468 Ry estimated scf accuracy < 1.61512185 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-04, avg # of iterations = 1.0 total cpu time spent up to now is 290.5 secs total energy = -869.27167902 Ry Harris-Foulkes estimate = -869.30253371 Ry estimated scf accuracy < 0.87871115 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-04, avg # of iterations = 1.0 total cpu time spent up to now is 319.5 secs total energy = -869.27956704 Ry Harris-Foulkes estimate = -869.29360702 Ry estimated scf accuracy < 0.32328845 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 348.8 secs total energy = -869.27798806 Ry Harris-Foulkes estimate = -869.28856300 Ry estimated scf accuracy < 0.37426371 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 377.8 secs total energy = -869.27992744 Ry Harris-Foulkes estimate = -869.29121032 Ry estimated scf accuracy < 0.83378808 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 406.9 secs total energy = -869.28516778 Ry Harris-Foulkes estimate = -869.28660241 Ry estimated scf accuracy < 0.06915837 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-05, avg # of iterations = 1.0 total cpu time spent up to now is 436.2 secs total energy = -869.28587593 Ry Harris-Foulkes estimate = -869.28611267 Ry estimated scf accuracy < 0.00980344 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 total cpu time spent up to now is 464.7 secs total energy = -869.28595054 Ry Harris-Foulkes estimate = -869.28599729 Ry estimated scf accuracy < 0.00137698 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 3.7 total cpu time spent up to now is 499.2 secs total energy = -869.28596123 Ry Harris-Foulkes estimate = -869.28598747 Ry estimated scf accuracy < 0.00075648 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-07, avg # of iterations = 1.2 total cpu time spent up to now is 527.9 secs total energy = -869.28595706 Ry Harris-Foulkes estimate = -869.28599823 Ry estimated scf accuracy < 0.00024169 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-07, avg # of iterations = 1.0 total cpu time spent up to now is 557.4 secs total energy = -869.28597670 Ry Harris-Foulkes estimate = -869.28597831 Ry estimated scf accuracy < 0.00001382 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 3.0 total cpu time spent up to now is 592.9 secs total energy = -869.28597773 Ry Harris-Foulkes estimate = -869.28597896 Ry estimated scf accuracy < 0.00000342 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-09, avg # of iterations = 2.0 total cpu time spent up to now is 627.0 secs total energy = -869.28597826 Ry Harris-Foulkes estimate = -869.28597841 Ry estimated scf accuracy < 0.00000115 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.6 total cpu time spent up to now is 657.1 secs total energy = -869.28597831 Ry Harris-Foulkes estimate = -869.28597834 Ry estimated scf accuracy < 0.00000016 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 2.0 total cpu time spent up to now is 690.2 secs total energy = -869.28597829 Ry Harris-Foulkes estimate = -869.28597834 Ry estimated scf accuracy < 0.00000298 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 1.3 total cpu time spent up to now is 720.2 secs total energy = -869.28597832 Ry Harris-Foulkes estimate = -869.28597833 Ry estimated scf accuracy < 0.00000132 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 1.0 total cpu time spent up to now is 749.2 secs total energy = -869.28597832 Ry Harris-Foulkes estimate = -869.28597833 Ry estimated scf accuracy < 0.00000004 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-11, avg # of iterations = 1.0 total cpu time spent up to now is 779.5 secs total energy = -869.28597832 Ry Harris-Foulkes estimate = -869.28597832 Ry estimated scf accuracy < 0.00000001 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-11, avg # of iterations = 1.0 total cpu time spent up to now is 808.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22763 PWs) bands (ev): -70.8351 -70.8351 -70.8258 -70.8258 -40.6140 -40.6140 -40.6084 -40.6084 -39.4339 -39.4339 -39.4253 -39.4253 -39.3863 -39.3863 -39.3860 -39.3860 -17.3509 -17.3509 -17.3494 -17.3494 -17.3197 -17.3197 -17.3189 -17.3189 -14.3837 -14.3837 -14.3814 -14.3814 -14.3591 -14.3591 -14.3558 -14.3558 -14.3330 -14.3330 -14.3314 -14.3314 -7.0344 -7.0344 -6.3177 -6.3177 -5.7426 -5.7426 -5.3393 -5.3393 -5.3383 -5.3383 -5.0612 -5.0612 -2.8170 -2.8170 -2.3017 -2.3017 2.5719 2.5719 2.7387 2.7387 3.0776 3.0776 3.4015 3.4015 3.6338 3.6338 3.8359 3.8359 4.0364 4.0364 4.5545 4.5545 4.6953 4.6953 4.9169 4.9169 5.0728 5.0728 5.2516 5.2516 5.4743 5.4743 5.4867 5.4867 5.7061 5.7061 5.9630 5.9630 6.1825 6.1825 6.3737 6.3737 7.0985 7.0985 7.1782 7.1782 7.2083 7.2083 7.2504 7.2504 7.4606 7.4606 7.4904 7.4904 7.7725 7.7725 7.9743 7.9743 8.0095 8.0095 8.2278 8.2278 8.3980 8.3980 9.0457 9.0457 9.4501 9.4501 10.0483 10.0483 10.3472 10.3472 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 0.9016 0.9016 0.5048 0.5048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2311 ( 22765 PWs) bands (ev): -70.8351 -70.8351 -70.8259 -70.8259 -40.6140 -40.6140 -40.6084 -40.6084 -39.4339 -39.4339 -39.4253 -39.4253 -39.3863 -39.3863 -39.3860 -39.3860 -17.3509 -17.3509 -17.3494 -17.3494 -17.3197 -17.3197 -17.3189 -17.3189 -14.3837 -14.3837 -14.3814 -14.3814 -14.3591 -14.3591 -14.3557 -14.3557 -14.3330 -14.3330 -14.3314 -14.3314 -7.0029 -7.0029 -6.4168 -6.4168 -5.6597 -5.6597 -5.4176 -5.4176 -5.2253 -5.2253 -5.0971 -5.0971 -2.8426 -2.8426 -2.2887 -2.2887 2.5028 2.5028 2.6937 2.6937 3.0325 3.0325 3.2204 3.2204 3.8361 3.8361 3.9968 3.9968 4.2077 4.2077 4.5379 4.5379 4.7156 4.7156 4.7807 4.7807 5.0991 5.0991 5.2510 5.2510 5.3107 5.3107 5.5992 5.5992 5.7708 5.7708 5.9549 5.9549 6.2174 6.2174 6.3610 6.3610 7.1046 7.1046 7.1850 7.1850 7.2123 7.2123 7.2731 7.2731 7.4342 7.4342 7.5332 7.5332 7.8287 7.8287 7.8848 7.8848 8.0269 8.0269 8.2089 8.2089 8.3388 8.3388 9.0357 9.0357 9.4647 9.4647 10.0016 10.0016 10.2245 10.2245 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 0.9845 0.9845 0.0420 0.0420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3571-0.0018 ( 22813 PWs) bands (ev): -70.8361 -70.8361 -70.8269 -70.8269 -40.6141 -40.6141 -40.6085 -40.6085 -39.4341 -39.4341 -39.4252 -39.4252 -39.3864 -39.3864 -39.3863 -39.3863 -17.3508 -17.3508 -17.3479 -17.3479 -17.3200 -17.3200 -17.3185 -17.3185 -14.3834 -14.3834 -14.3763 -14.3763 -14.3616 -14.3616 -14.3568 -14.3568 -14.3328 -14.3328 -14.3314 -14.3314 -6.7799 -6.7799 -6.1083 -6.1083 -5.6046 -5.6046 -5.3446 -5.3446 -5.2769 -5.2769 -5.0579 -5.0579 -2.9642 -2.9642 -2.4039 -2.4039 2.4759 2.4759 2.7670 2.7670 3.0052 3.0052 3.1946 3.1946 3.3177 3.3177 3.5617 3.5617 3.9499 3.9499 4.0703 4.0703 4.1962 4.1962 4.3819 4.3819 4.6956 4.6956 4.9721 4.9721 5.1725 5.1725 5.3619 5.3619 5.5928 5.5928 5.7929 5.7929 6.0322 6.0322 6.1596 6.1596 7.2166 7.2166 7.2918 7.2918 7.3326 7.3326 7.4134 7.4134 7.4548 7.4548 7.5290 7.5290 7.8635 7.8635 8.0911 8.0911 8.2214 8.2214 8.5752 8.5752 8.8161 8.8161 9.0706 9.0706 9.7554 9.7554 10.0482 10.0482 10.3024 10.3024 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 0.9966 0.9966 0.9335 0.9335 0.0563 0.0563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3571 0.2293 ( 22784 PWs) bands (ev): -70.8355 -70.8355 -70.8263 -70.8263 -40.6141 -40.6141 -40.6085 -40.6085 -39.4341 -39.4341 -39.4252 -39.4252 -39.3863 -39.3863 -39.3863 -39.3863 -17.3508 -17.3508 -17.3479 -17.3479 -17.3200 -17.3200 -17.3185 -17.3185 -14.3834 -14.3834 -14.3763 -14.3763 -14.3616 -14.3616 -14.3568 -14.3568 -14.3328 -14.3328 -14.3314 -14.3314 -6.7534 -6.7534 -6.1815 -6.1815 -5.5936 -5.5936 -5.3427 -5.3427 -5.2109 -5.2109 -5.0809 -5.0809 -2.9648 -2.9648 -2.4082 -2.4082 2.4740 2.4740 2.7391 2.7391 2.8113 2.8113 3.1547 3.1547 3.3512 3.3512 3.6163 3.6163 3.7754 3.7754 4.1726 4.1726 4.4328 4.4328 4.5433 4.5433 4.7868 4.7868 5.0141 5.0141 5.2374 5.2374 5.3484 5.3484 5.5343 5.5343 5.7407 5.7407 5.8402 5.8402 6.1392 6.1392 7.2483 7.2483 7.3399 7.3399 7.3625 7.3625 7.4329 7.4329 7.4899 7.4899 7.5497 7.5497 7.9767 7.9767 8.0703 8.0703 8.2199 8.2199 8.4426 8.4426 8.6247 8.6247 9.0313 9.0313 9.7187 9.7187 9.9737 9.9737 10.2642 10.2642 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 0.9999 0.9999 0.9859 0.9859 0.5148 0.5148 0.0129 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3571-0.2328 ( 22800 PWs) bands (ev): -70.8360 -70.8360 -70.8266 -70.8266 -40.6141 -40.6141 -40.6085 -40.6085 -39.4341 -39.4341 -39.4252 -39.4252 -39.3864 -39.3864 -39.3863 -39.3863 -17.3508 -17.3508 -17.3479 -17.3479 -17.3200 -17.3200 -17.3185 -17.3185 -14.3834 -14.3834 -14.3763 -14.3763 -14.3616 -14.3616 -14.3568 -14.3568 -14.3328 -14.3328 -14.3314 -14.3314 -6.7492 -6.7492 -6.2004 -6.2004 -5.5419 -5.5419 -5.3831 -5.3831 -5.1961 -5.1961 -5.0922 -5.0922 -2.9718 -2.9718 -2.3993 -2.3993 2.4526 2.4526 2.7053 2.7053 2.8380 2.8380 3.1261 3.1261 3.3625 3.3625 3.6224 3.6224 3.8961 3.8961 4.1454 4.1454 4.4131 4.4131 4.5758 4.5758 4.7669 4.7669 4.9773 4.9773 5.1943 5.1943 5.4133 5.4133 5.5616 5.5616 5.6797 5.6797 5.8786 5.8786 6.0453 6.0453 7.2522 7.2522 7.3344 7.3344 7.3788 7.3788 7.4231 7.4231 7.4943 7.4943 7.5826 7.5826 7.9364 7.9364 8.0354 8.0354 8.3178 8.3178 8.4112 8.4112 8.7111 8.7111 9.0086 9.0086 9.7198 9.7198 9.9337 9.9337 10.2888 10.2888 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 0.9997 0.9997 0.9931 0.9931 0.4342 0.4342 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 k = 0.0000 0.7143-0.0035 ( 22816 PWs) bands (ev): -70.8362 -70.8362 -70.8270 -70.8270 -40.6142 -40.6142 -40.6087 -40.6087 -39.4343 -39.4343 -39.4252 -39.4252 -39.3868 -39.3868 -39.3865 -39.3865 -17.3491 -17.3491 -17.3474 -17.3474 -17.3194 -17.3194 -17.3185 -17.3185 -14.3815 -14.3815 -14.3779 -14.3779 -14.3602 -14.3602 -14.3578 -14.3578 -14.3311 -14.3311 -14.3302 -14.3302 -6.1240 -6.1240 -5.6560 -5.6560 -5.4602 -5.4602 -5.3855 -5.3855 -5.2569 -5.2569 -5.0767 -5.0767 -3.1964 -3.1964 -2.8704 -2.8704 2.0737 2.0737 2.3303 2.3303 2.7040 2.7040 3.0054 3.0054 3.1624 3.1624 3.3605 3.3605 3.7684 3.7684 4.0140 4.0140 4.1216 4.1216 4.3328 4.3328 4.4742 4.4742 4.7723 4.7723 4.9172 4.9172 5.0573 5.0573 5.1685 5.1685 5.3142 5.3142 5.4884 5.4884 5.7554 5.7554 7.1407 7.1407 7.2075 7.2075 7.2803 7.2803 7.4467 7.4467 7.4659 7.4659 7.5080 7.5080 7.7239 7.7239 8.2100 8.2100 8.3009 8.3009 8.6246 8.6246 8.8238 8.8238 9.2539 9.2539 9.8014 9.8014 10.1500 10.1500 10.4308 10.4308 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 0.9621 0.9621 0.8609 0.8609 0.2192 0.2192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7143 0.2276 ( 22809 PWs) bands (ev): -70.8361 -70.8361 -70.8269 -70.8269 -40.6142 -40.6142 -40.6087 -40.6087 -39.4343 -39.4343 -39.4252 -39.4252 -39.3867 -39.3867 -39.3865 -39.3865 -17.3491 -17.3491 -17.3474 -17.3474 -17.3194 -17.3194 -17.3185 -17.3185 -14.3815 -14.3815 -14.3779 -14.3779 -14.3602 -14.3602 -14.3578 -14.3578 -14.3311 -14.3311 -14.3302 -14.3302 -6.1076 -6.1076 -5.6642 -5.6642 -5.4994 -5.4994 -5.3842 -5.3842 -5.2217 -5.2217 -5.0929 -5.0929 -3.1719 -3.1719 -2.8706 -2.8706 2.0842 2.0842 2.4115 2.4115 2.7410 2.7410 2.7964 2.7964 3.0502 3.0502 3.2511 3.2511 3.6890 3.6890 3.9511 3.9511 4.2622 4.2622 4.4793 4.4793 4.6067 4.6067 4.7480 4.7480 4.8754 4.8754 5.0969 5.0969 5.2710 5.2710 5.3870 5.3870 5.5054 5.5054 5.7749 5.7749 7.1640 7.1640 7.2482 7.2482 7.3909 7.3909 7.4304 7.4304 7.4771 7.4771 7.4944 7.4944 7.8774 7.8774 8.0642 8.0642 8.3167 8.3167 8.4584 8.4584 8.8916 8.8916 9.0146 9.0146 9.6834 9.6834 9.9712 9.9712 10.3727 10.3727 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 0.9993 0.9993 0.9883 0.9883 0.7308 0.7308 0.4331 0.4331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7143-0.2346 ( 22843 PWs) bands (ev): -70.8367 -70.8367 -70.8276 -70.8276 -40.6142 -40.6142 -40.6087 -40.6087 -39.4344 -39.4344 -39.4252 -39.4252 -39.3868 -39.3868 -39.3865 -39.3865 -17.3491 -17.3491 -17.3474 -17.3474 -17.3194 -17.3194 -17.3185 -17.3185 -14.3815 -14.3815 -14.3779 -14.3779 -14.3602 -14.3602 -14.3578 -14.3578 -14.3311 -14.3311 -14.3302 -14.3302 -6.1030 -6.1030 -5.6844 -5.6844 -5.4994 -5.4994 -5.3555 -5.3555 -5.2337 -5.2337 -5.0935 -5.0935 -3.1716 -3.1716 -2.8715 -2.8715 2.0977 2.0977 2.2706 2.2706 2.7254 2.7254 2.9672 2.9672 3.1349 3.1349 3.2862 3.2862 3.6908 3.6908 3.9186 3.9186 4.1306 4.1306 4.4497 4.4497 4.5687 4.5687 4.8298 4.8298 4.9207 4.9207 5.0166 5.0166 5.1458 5.1458 5.2533 5.2533 5.6413 5.6413 5.9543 5.9543 7.1810 7.1810 7.2396 7.2396 7.3568 7.3568 7.4338 7.4338 7.4640 7.4640 7.4938 7.4938 7.8698 7.8698 8.1294 8.1294 8.2732 8.2732 8.5477 8.5477 8.8028 8.8028 9.0691 9.0691 9.6794 9.6794 9.9699 9.9699 10.3373 10.3373 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 0.9999 0.9999 0.9849 0.9849 0.8767 0.8767 0.4431 0.4431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2959-0.0018 ( 22813 PWs) bands (ev): -70.8361 -70.8361 -70.8269 -70.8269 -40.6141 -40.6141 -40.6085 -40.6085 -39.4341 -39.4341 -39.4252 -39.4252 -39.3864 -39.3864 -39.3863 -39.3863 -17.3508 -17.3508 -17.3479 -17.3479 -17.3200 -17.3200 -17.3185 -17.3185 -14.3834 -14.3834 -14.3763 -14.3763 -14.3616 -14.3616 -14.3568 -14.3568 -14.3328 -14.3328 -14.3314 -14.3314 -6.7799 -6.7799 -6.1083 -6.1083 -5.6046 -5.6046 -5.3446 -5.3446 -5.2769 -5.2769 -5.0579 -5.0579 -2.9642 -2.9642 -2.4039 -2.4039 2.4759 2.4759 2.7670 2.7670 3.0052 3.0052 3.1946 3.1946 3.3177 3.3177 3.5617 3.5617 3.9499 3.9499 4.0703 4.0703 4.1962 4.1962 4.3819 4.3819 4.6956 4.6956 4.9721 4.9721 5.1725 5.1725 5.3619 5.3619 5.5928 5.5928 5.7929 5.7929 6.0322 6.0322 6.1596 6.1596 7.2166 7.2166 7.2918 7.2918 7.3326 7.3326 7.4134 7.4134 7.4548 7.4548 7.5290 7.5290 7.8635 7.8635 8.0911 8.0911 8.2214 8.2214 8.5752 8.5752 8.8161 8.8161 9.0706 9.0706 9.7554 9.7554 10.0482 10.0482 10.3024 10.3024 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 0.9966 0.9966 0.9335 0.9335 0.0563 0.0563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2959 0.2293 ( 22784 PWs) bands (ev): -70.8355 -70.8355 -70.8263 -70.8263 -40.6141 -40.6141 -40.6085 -40.6085 -39.4341 -39.4341 -39.4252 -39.4252 -39.3863 -39.3863 -39.3863 -39.3863 -17.3508 -17.3508 -17.3479 -17.3479 -17.3200 -17.3200 -17.3185 -17.3185 -14.3834 -14.3834 -14.3763 -14.3763 -14.3616 -14.3616 -14.3568 -14.3568 -14.3328 -14.3328 -14.3314 -14.3314 -6.7534 -6.7534 -6.1815 -6.1815 -5.5936 -5.5936 -5.3427 -5.3427 -5.2109 -5.2109 -5.0809 -5.0809 -2.9648 -2.9648 -2.4082 -2.4082 2.4740 2.4740 2.7391 2.7391 2.8113 2.8113 3.1547 3.1547 3.3512 3.3512 3.6163 3.6163 3.7754 3.7754 4.1726 4.1726 4.4328 4.4328 4.5433 4.5433 4.7868 4.7868 5.0141 5.0141 5.2374 5.2374 5.3484 5.3484 5.5343 5.5343 5.7407 5.7407 5.8402 5.8402 6.1392 6.1392 7.2483 7.2483 7.3399 7.3399 7.3625 7.3625 7.4329 7.4329 7.4899 7.4899 7.5497 7.5497 7.9767 7.9767 8.0703 8.0703 8.2199 8.2199 8.4426 8.4426 8.6247 8.6247 9.0313 9.0313 9.7187 9.7187 9.9737 9.9737 10.2642 10.2642 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 0.9999 0.9999 0.9859 0.9859 0.5148 0.5148 0.0129 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2959-0.2328 ( 22800 PWs) bands (ev): -70.8360 -70.8360 -70.8266 -70.8266 -40.6141 -40.6141 -40.6085 -40.6085 -39.4341 -39.4341 -39.4252 -39.4252 -39.3864 -39.3864 -39.3863 -39.3863 -17.3508 -17.3508 -17.3479 -17.3479 -17.3200 -17.3200 -17.3185 -17.3185 -14.3834 -14.3834 -14.3763 -14.3763 -14.3616 -14.3616 -14.3568 -14.3568 -14.3328 -14.3328 -14.3314 -14.3314 -6.7492 -6.7492 -6.2004 -6.2004 -5.5419 -5.5419 -5.3831 -5.3831 -5.1961 -5.1961 -5.0922 -5.0922 -2.9718 -2.9718 -2.3993 -2.3993 2.4526 2.4526 2.7053 2.7053 2.8380 2.8380 3.1261 3.1261 3.3625 3.3625 3.6224 3.6224 3.8961 3.8961 4.1454 4.1454 4.4131 4.4131 4.5758 4.5758 4.7669 4.7669 4.9773 4.9773 5.1943 5.1943 5.4133 5.4133 5.5616 5.5616 5.6797 5.6797 5.8786 5.8786 6.0453 6.0453 7.2522 7.2522 7.3344 7.3344 7.3788 7.3788 7.4231 7.4231 7.4943 7.4943 7.5826 7.5826 7.9364 7.9364 8.0354 8.0354 8.3178 8.3178 8.4112 8.4112 8.7111 8.7111 9.0086 9.0086 9.7198 9.7198 9.9337 9.9337 10.2888 10.2888 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 0.9997 0.9997 0.9931 0.9931 0.4342 0.4342 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 k = 0.2000 0.0613-0.0035 ( 22767 PWs) bands (ev): -70.8351 -70.8351 -70.8259 -70.8259 -40.6140 -40.6140 -40.6084 -40.6084 -39.4339 -39.4339 -39.4253 -39.4253 -39.3863 -39.3863 -39.3860 -39.3860 -17.3509 -17.3509 -17.3494 -17.3494 -17.3197 -17.3197 -17.3189 -17.3189 -14.3837 -14.3837 -14.3814 -14.3814 -14.3591 -14.3591 -14.3557 -14.3557 -14.3329 -14.3329 -14.3314 -14.3314 -6.9772 -6.9772 -6.3471 -6.3471 -5.6872 -5.6872 -5.4511 -5.4511 -5.3162 -5.3162 -5.1277 -5.1277 -2.8463 -2.8463 -2.1821 -2.1821 2.5245 2.5245 2.8006 2.8006 3.2500 3.2500 3.3587 3.3587 3.5918 3.5918 4.0092 4.0092 4.1609 4.1609 4.4878 4.4878 4.6828 4.6828 4.7672 4.7672 4.9377 4.9377 5.1538 5.1538 5.3387 5.3387 5.6645 5.6645 5.6863 5.6863 5.8787 5.8787 6.1755 6.1755 6.3705 6.3705 7.0778 7.0778 7.1624 7.1624 7.2285 7.2285 7.3224 7.3224 7.4886 7.4886 7.5278 7.5278 7.7251 7.7251 7.9814 7.9814 8.0872 8.0872 8.3259 8.3259 8.4937 8.4937 9.0511 9.0511 9.3902 9.3902 10.0321 10.0321 10.2206 10.2206 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 0.5381 0.5381 0.0614 0.0614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0613 0.2276 ( 22759 PWs) bands (ev): -70.8349 -70.8349 -70.8257 -70.8257 -40.6140 -40.6140 -40.6084 -40.6084 -39.4339 -39.4339 -39.4253 -39.4253 -39.3863 -39.3863 -39.3860 -39.3860 -17.3509 -17.3509 -17.3494 -17.3494 -17.3197 -17.3197 -17.3189 -17.3189 -14.3837 -14.3837 -14.3814 -14.3814 -14.3591 -14.3591 -14.3557 -14.3557 -14.3330 -14.3330 -14.3314 -14.3314 -6.9542 -6.9542 -6.3918 -6.3918 -5.7380 -5.7380 -5.4163 -5.4163 -5.2554 -5.2554 -5.1362 -5.1362 -2.8499 -2.8499 -2.1928 -2.1928 2.3587 2.3587 2.7781 2.7781 3.1780 3.1780 3.4026 3.4026 3.8587 3.8587 4.0363 4.0363 4.1425 4.1425 4.5345 4.5345 4.6967 4.6967 4.8276 4.8276 4.9911 4.9911 5.1281 5.1281 5.2952 5.2952 5.5606 5.5606 5.7666 5.7666 5.9250 5.9250 6.0718 6.0718 6.3284 6.3284 7.0842 7.0842 7.1645 7.1645 7.2236 7.2236 7.3328 7.3328 7.4209 7.4209 7.6043 7.6043 7.7766 7.7766 8.0528 8.0528 8.1504 8.1504 8.2842 8.2842 8.3819 8.3819 9.0434 9.0434 9.4430 9.4430 9.9069 9.9069 10.0975 10.0975 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 0.9941 0.9941 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0613-0.2346 ( 22772 PWs) bands (ev): -70.8352 -70.8352 -70.8260 -70.8260 -40.6140 -40.6140 -40.6084 -40.6084 -39.4339 -39.4339 -39.4253 -39.4253 -39.3863 -39.3863 -39.3860 -39.3860 -17.3509 -17.3509 -17.3494 -17.3494 -17.3197 -17.3197 -17.3189 -17.3189 -14.3837 -14.3837 -14.3814 -14.3814 -14.3591 -14.3591 -14.3557 -14.3557 -14.3330 -14.3330 -14.3314 -14.3314 -6.9454 -6.9454 -6.4275 -6.4275 -5.6439 -5.6439 -5.4704 -5.4704 -5.2618 -5.2618 -5.1456 -5.1456 -2.8582 -2.8582 -2.1764 -2.1764 2.2813 2.2813 2.8364 2.8364 3.0851 3.0851 3.4874 3.4874 3.8472 3.8472 4.0453 4.0453 4.3601 4.3601 4.4555 4.4555 4.7213 4.7213 4.7879 4.7879 4.9496 4.9496 5.1408 5.1408 5.3361 5.3361 5.4600 5.4600 5.7322 5.7322 5.8539 5.8539 6.1382 6.1382 6.3387 6.3387 7.0888 7.0888 7.1657 7.1657 7.2104 7.2104 7.3304 7.3304 7.4837 7.4837 7.5735 7.5735 7.7899 7.7899 7.9753 7.9753 8.0976 8.0976 8.3123 8.3123 8.4714 8.4714 8.9393 8.9393 9.4433 9.4433 9.9345 9.9345 10.1613 10.1613 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 0.6261 0.6261 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 k = 0.2000 0.4184-0.0053 ( 22820 PWs) bands (ev): -70.8363 -70.8363 -70.8270 -70.8270 -40.6141 -40.6141 -40.6085 -40.6085 -39.4341 -39.4341 -39.4253 -39.4253 -39.3864 -39.3864 -39.3863 -39.3863 -17.3508 -17.3508 -17.3479 -17.3479 -17.3200 -17.3200 -17.3184 -17.3184 -14.3834 -14.3834 -14.3763 -14.3763 -14.3616 -14.3616 -14.3568 -14.3568 -14.3328 -14.3328 -14.3314 -14.3314 -6.6811 -6.6811 -6.1760 -6.1760 -5.5159 -5.5159 -5.4197 -5.4197 -5.2941 -5.2941 -5.1627 -5.1627 -3.0141 -3.0141 -2.2992 -2.2992 2.5666 2.5666 2.6763 2.6763 3.0768 3.0768 3.2537 3.2537 3.4652 3.4652 3.6169 3.6169 3.9724 3.9724 4.1525 4.1525 4.3309 4.3309 4.4879 4.4879 4.7695 4.7695 4.9493 4.9493 5.1229 5.1229 5.2833 5.2833 5.4751 5.4751 5.6442 5.6442 5.8405 5.8405 6.0185 6.0185 7.2094 7.2094 7.2569 7.2569 7.3154 7.3154 7.4109 7.4109 7.4430 7.4430 7.5384 7.5384 7.7054 7.7054 8.0583 8.0583 8.1055 8.1055 8.5482 8.5482 8.8754 8.8754 9.1067 9.1067 9.8678 9.8678 10.0368 10.0368 10.3520 10.3520 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 0.9972 0.9972 0.9708 0.9708 0.0292 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4184 0.2258 ( 22792 PWs) bands (ev): -70.8357 -70.8357 -70.8265 -70.8265 -40.6141 -40.6141 -40.6085 -40.6085 -39.4341 -39.4341 -39.4252 -39.4252 -39.3864 -39.3864 -39.3863 -39.3863 -17.3508 -17.3508 -17.3479 -17.3479 -17.3200 -17.3200 -17.3184 -17.3184 -14.3834 -14.3834 -14.3763 -14.3763 -14.3616 -14.3616 -14.3568 -14.3568 -14.3328 -14.3328 -14.3314 -14.3314 -6.6659 -6.6659 -6.1778 -6.1778 -5.6454 -5.6454 -5.3882 -5.3882 -5.2300 -5.2300 -5.1356 -5.1356 -2.9932 -2.9932 -2.3215 -2.3215 2.4279 2.4279 2.7861 2.7861 2.9051 2.9051 3.1206 3.1206 3.5418 3.5418 3.7271 3.7271 3.9058 3.9058 4.2120 4.2120 4.4164 4.4164 4.6425 4.6425 4.8510 4.8510 4.9783 4.9783 5.2159 5.2159 5.3476 5.3476 5.4415 5.4415 5.5911 5.5911 5.7182 5.7182 6.0066 6.0066 7.2136 7.2136 7.2906 7.2906 7.3356 7.3356 7.4094 7.4094 7.4743 7.4743 7.5080 7.5080 7.8672 7.8672 7.9512 7.9512 8.0936 8.0936 8.3274 8.3274 8.8036 8.8036 9.0564 9.0564 9.7897 9.7897 10.1248 10.1248 10.2914 10.2914 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 0.9975 0.9975 0.7699 0.7699 0.2189 0.2189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4184-0.2364 ( 22813 PWs) bands (ev): -70.8361 -70.8361 -70.8268 -70.8268 -40.6141 -40.6141 -40.6085 -40.6085 -39.4341 -39.4341 -39.4252 -39.4252 -39.3864 -39.3864 -39.3863 -39.3863 -17.3508 -17.3508 -17.3479 -17.3479 -17.3200 -17.3200 -17.3184 -17.3184 -14.3834 -14.3834 -14.3763 -14.3763 -14.3616 -14.3616 -14.3568 -14.3568 -14.3328 -14.3328 -14.3314 -14.3314 -6.6553 -6.6553 -6.2168 -6.2168 -5.5724 -5.5724 -5.4116 -5.4116 -5.2283 -5.2283 -5.1594 -5.1594 -3.0008 -3.0008 -2.3101 -2.3101 2.3802 2.3802 2.7378 2.7378 2.9348 2.9348 3.1580 3.1580 3.5702 3.5702 3.7478 3.7478 3.9811 3.9811 4.1368 4.1368 4.4320 4.4320 4.6520 4.6520 4.8998 4.8998 5.0683 5.0683 5.1503 5.1503 5.3227 5.3227 5.3725 5.3725 5.5777 5.5777 5.6470 5.6470 5.9889 5.9889 7.2008 7.2008 7.3040 7.3040 7.3507 7.3507 7.3989 7.3989 7.4682 7.4682 7.5449 7.5449 7.8118 7.8118 8.0013 8.0013 8.0935 8.0935 8.4852 8.4852 8.7541 8.7541 9.0410 9.0410 9.8121 9.8121 9.9950 9.9950 10.3106 10.3106 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 0.9988 0.9988 0.8393 0.8393 0.0183 0.0183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0102 0.0018 ( 22838 PWs) bands (ev): -70.8366 -70.8366 -70.8274 -70.8274 -40.6142 -40.6142 -40.6087 -40.6087 -39.4344 -39.4344 -39.4252 -39.4252 -39.3868 -39.3868 -39.3865 -39.3865 -17.3491 -17.3491 -17.3474 -17.3474 -17.3194 -17.3194 -17.3185 -17.3185 -14.3815 -14.3815 -14.3779 -14.3779 -14.3602 -14.3602 -14.3578 -14.3578 -14.3311 -14.3311 -14.3302 -14.3302 -6.0325 -6.0325 -5.7480 -5.7480 -5.4705 -5.4705 -5.3559 -5.3559 -5.2257 -5.2257 -5.1424 -5.1424 -3.2112 -3.2112 -2.8803 -2.8803 2.1669 2.1669 2.2574 2.2574 2.7172 2.7172 3.0770 3.0770 3.1914 3.1914 3.4580 3.4580 3.8678 3.8678 3.9675 3.9675 4.2863 4.2863 4.4249 4.4249 4.6124 4.6124 4.7521 4.7521 4.8077 4.8077 4.8923 4.8923 5.0703 5.0703 5.2393 5.2393 5.4365 5.4365 5.6996 5.6996 7.1170 7.1170 7.1744 7.1744 7.2668 7.2668 7.4138 7.4138 7.4423 7.4423 7.4825 7.4825 7.7260 7.7260 7.9458 7.9458 8.2411 8.2411 8.4942 8.4942 9.0663 9.0663 9.2353 9.2353 10.0051 10.0051 10.2081 10.2081 10.3837 10.3837 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 0.9965 0.9965 0.9722 0.9722 0.6465 0.6465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0102 0.2328 ( 22841 PWs) bands (ev): -70.8367 -70.8367 -70.8275 -70.8275 -40.6142 -40.6142 -40.6087 -40.6087 -39.4343 -39.4343 -39.4252 -39.4252 -39.3868 -39.3868 -39.3865 -39.3865 -17.3491 -17.3491 -17.3474 -17.3474 -17.3194 -17.3194 -17.3185 -17.3185 -14.3815 -14.3815 -14.3779 -14.3779 -14.3602 -14.3602 -14.3578 -14.3578 -14.3311 -14.3311 -14.3302 -14.3302 -6.0247 -6.0247 -5.7285 -5.7285 -5.4779 -5.4779 -5.4052 -5.4052 -5.2026 -5.2026 -5.1498 -5.1498 -3.1839 -3.1839 -2.8794 -2.8794 2.1903 2.1903 2.3717 2.3717 2.7393 2.7393 2.9178 2.9178 3.0563 3.0563 3.1654 3.1654 3.7590 3.7590 4.0827 4.0827 4.2762 4.2762 4.4972 4.4972 4.6844 4.6844 4.8020 4.8020 4.9011 4.9011 4.9971 4.9971 5.1736 5.1736 5.3849 5.3849 5.5475 5.5475 5.6226 5.6226 7.1361 7.1361 7.2040 7.2040 7.3341 7.3341 7.3782 7.3782 7.4617 7.4617 7.4850 7.4850 7.7617 7.7617 8.0482 8.0482 8.1570 8.1570 8.3020 8.3020 8.9591 8.9591 9.1097 9.1097 9.9061 9.9061 10.0399 10.0399 10.3165 10.3165 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 0.9997 0.9997 0.8938 0.8938 0.6038 0.6038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-1.0102-0.2293 ( 22834 PWs) bands (ev): -70.8365 -70.8365 -70.8274 -70.8274 -40.6142 -40.6142 -40.6087 -40.6087 -39.4343 -39.4343 -39.4252 -39.4252 -39.3868 -39.3868 -39.3865 -39.3865 -17.3491 -17.3491 -17.3474 -17.3474 -17.3194 -17.3194 -17.3185 -17.3185 -14.3815 -14.3815 -14.3779 -14.3779 -14.3602 -14.3602 -14.3578 -14.3578 -14.3311 -14.3311 -14.3302 -14.3302 -6.0196 -6.0196 -5.7408 -5.7408 -5.4886 -5.4886 -5.3797 -5.3797 -5.2081 -5.2081 -5.1515 -5.1515 -3.1837 -3.1837 -2.8801 -2.8801 2.1527 2.1527 2.3629 2.3629 2.7199 2.7199 2.9869 2.9869 3.0617 3.0617 3.2650 3.2650 3.7941 3.7941 3.9333 3.9333 4.2852 4.2852 4.4940 4.4940 4.6430 4.6430 4.7987 4.7987 4.8761 4.8761 4.9995 4.9995 5.1223 5.1223 5.3048 5.3048 5.6285 5.6285 5.7663 5.7663 7.1308 7.1308 7.2020 7.2020 7.3165 7.3165 7.3784 7.3784 7.4556 7.4556 7.4898 7.4898 7.8349 7.8349 7.9277 7.9277 8.1871 8.1871 8.3857 8.3857 8.9378 8.9378 9.1002 9.1002 9.8352 9.8352 10.0660 10.0660 10.3553 10.3553 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 0.9997 0.9997 0.9293 0.9293 0.5167 0.5167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6530-0.0000 ( 22789 PWs) bands (ev): -70.8356 -70.8356 -70.8264 -70.8264 -40.6142 -40.6142 -40.6087 -40.6087 -39.4343 -39.4343 -39.4252 -39.4252 -39.3867 -39.3867 -39.3865 -39.3865 -17.3491 -17.3491 -17.3474 -17.3474 -17.3194 -17.3194 -17.3185 -17.3185 -14.3815 -14.3815 -14.3779 -14.3779 -14.3602 -14.3602 -14.3578 -14.3578 -14.3311 -14.3311 -14.3302 -14.3302 -6.1648 -6.1648 -5.6182 -5.6182 -5.4495 -5.4495 -5.4054 -5.4054 -5.2623 -5.2623 -5.0494 -5.0494 -3.1873 -3.1873 -2.8643 -2.8643 2.0441 2.0441 2.3879 2.3879 2.6324 2.6324 2.9559 2.9559 3.1289 3.1289 3.3703 3.3703 3.7034 3.7034 4.0250 4.0250 4.0861 4.0861 4.2063 4.2063 4.3922 4.3922 4.7906 4.7906 5.0684 5.0684 5.1191 5.1191 5.1922 5.1922 5.4083 5.4083 5.5643 5.5643 5.6886 5.6886 7.1380 7.1380 7.2394 7.2394 7.2960 7.2960 7.4603 7.4603 7.4742 7.4742 7.5493 7.5493 7.8386 7.8386 8.1168 8.1168 8.3533 8.3533 8.5853 8.5853 9.0558 9.0558 9.1565 9.1565 9.8347 9.8347 10.0888 10.0888 10.2388 10.2388 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 0.9033 0.9033 0.7708 0.7708 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6530 0.2311 ( 22806 PWs) bands (ev): -70.8360 -70.8360 -70.8268 -70.8268 -40.6142 -40.6142 -40.6087 -40.6087 -39.4343 -39.4343 -39.4252 -39.4252 -39.3867 -39.3867 -39.3865 -39.3865 -17.3491 -17.3491 -17.3474 -17.3474 -17.3194 -17.3194 -17.3185 -17.3185 -14.3815 -14.3815 -14.3779 -14.3779 -14.3602 -14.3602 -14.3578 -14.3578 -14.3311 -14.3311 -14.3302 -14.3302 -6.1435 -6.1435 -5.6637 -5.6637 -5.4899 -5.4899 -5.3606 -5.3606 -5.2336 -5.2336 -5.0670 -5.0670 -3.1642 -3.1642 -2.8655 -2.8655 2.0739 2.0739 2.2742 2.2742 2.7824 2.7824 2.8440 2.8440 3.0912 3.0912 3.2182 3.2182 3.6772 3.6772 3.9252 3.9252 4.2037 4.2037 4.3455 4.3455 4.5893 4.5893 4.8381 4.8381 4.9071 4.9071 5.0287 5.0287 5.1928 5.1928 5.3403 5.3403 5.6066 5.6066 5.9406 5.9406 7.2247 7.2247 7.2872 7.2872 7.3766 7.3766 7.4517 7.4517 7.4789 7.4789 7.5137 7.5137 7.9448 7.9448 8.1967 8.1967 8.3389 8.3389 8.4751 8.4751 8.7991 8.7991 9.0137 9.0137 9.6563 9.6563 9.9581 9.9581 10.3291 10.3291 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 0.9998 0.9998 0.9460 0.9460 0.7048 0.7048 0.1559 0.1559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6530-0.2311 ( 22806 PWs) bands (ev): -70.8360 -70.8360 -70.8268 -70.8268 -40.6142 -40.6142 -40.6087 -40.6087 -39.4343 -39.4343 -39.4252 -39.4252 -39.3867 -39.3867 -39.3865 -39.3865 -17.3491 -17.3491 -17.3474 -17.3474 -17.3194 -17.3194 -17.3185 -17.3185 -14.3815 -14.3815 -14.3779 -14.3779 -14.3602 -14.3602 -14.3578 -14.3578 -14.3311 -14.3311 -14.3302 -14.3302 -6.1435 -6.1435 -5.6637 -5.6637 -5.4899 -5.4899 -5.3606 -5.3606 -5.2336 -5.2336 -5.0670 -5.0670 -3.1642 -3.1642 -2.8655 -2.8655 2.0739 2.0739 2.2742 2.2742 2.7824 2.7824 2.8440 2.8440 3.0912 3.0912 3.2182 3.2182 3.6772 3.6772 3.9252 3.9252 4.2037 4.2037 4.3455 4.3455 4.5893 4.5893 4.8381 4.8381 4.9071 4.9071 5.0287 5.0287 5.1928 5.1928 5.3403 5.3403 5.6066 5.6066 5.9406 5.9406 7.2247 7.2247 7.2872 7.2872 7.3766 7.3766 7.4517 7.4517 7.4789 7.4789 7.5137 7.5137 7.9448 7.9448 8.1967 8.1967 8.3389 8.3389 8.4751 8.4751 8.7991 8.7991 9.0137 9.0137 9.6563 9.6563 9.9581 9.9581 10.3291 10.3291 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 0.9998 0.9998 0.9460 0.9460 0.7048 0.7048 0.1559 0.1559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5918-0.0035 ( 22816 PWs) bands (ev): -70.8362 -70.8362 -70.8270 -70.8270 -40.6142 -40.6142 -40.6087 -40.6087 -39.4343 -39.4343 -39.4252 -39.4252 -39.3868 -39.3868 -39.3865 -39.3865 -17.3491 -17.3491 -17.3474 -17.3474 -17.3194 -17.3194 -17.3185 -17.3185 -14.3815 -14.3815 -14.3779 -14.3779 -14.3602 -14.3602 -14.3578 -14.3578 -14.3311 -14.3311 -14.3302 -14.3302 -6.1240 -6.1240 -5.6560 -5.6560 -5.4602 -5.4602 -5.3855 -5.3855 -5.2569 -5.2569 -5.0767 -5.0767 -3.1964 -3.1964 -2.8704 -2.8704 2.0737 2.0737 2.3303 2.3303 2.7040 2.7040 3.0054 3.0054 3.1624 3.1624 3.3605 3.3605 3.7684 3.7684 4.0140 4.0140 4.1216 4.1216 4.3328 4.3328 4.4742 4.4742 4.7723 4.7723 4.9172 4.9172 5.0573 5.0573 5.1685 5.1685 5.3142 5.3142 5.4884 5.4884 5.7554 5.7554 7.1407 7.1407 7.2075 7.2075 7.2803 7.2803 7.4467 7.4467 7.4659 7.4659 7.5080 7.5080 7.7239 7.7239 8.2100 8.2100 8.3009 8.3009 8.6246 8.6246 8.8238 8.8238 9.2539 9.2539 9.8014 9.8014 10.1500 10.1500 10.4308 10.4308 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 0.9621 0.9621 0.8609 0.8609 0.2192 0.2192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5918 0.2276 ( 22809 PWs) bands (ev): -70.8361 -70.8361 -70.8269 -70.8269 -40.6142 -40.6142 -40.6087 -40.6087 -39.4343 -39.4343 -39.4252 -39.4252 -39.3867 -39.3867 -39.3865 -39.3865 -17.3491 -17.3491 -17.3474 -17.3474 -17.3194 -17.3194 -17.3185 -17.3185 -14.3815 -14.3815 -14.3779 -14.3779 -14.3602 -14.3602 -14.3578 -14.3578 -14.3311 -14.3311 -14.3302 -14.3302 -6.1076 -6.1076 -5.6642 -5.6642 -5.4994 -5.4994 -5.3842 -5.3842 -5.2217 -5.2217 -5.0929 -5.0929 -3.1719 -3.1719 -2.8706 -2.8706 2.0842 2.0842 2.4115 2.4115 2.7410 2.7410 2.7964 2.7964 3.0502 3.0502 3.2511 3.2511 3.6890 3.6890 3.9511 3.9511 4.2622 4.2622 4.4793 4.4793 4.6067 4.6067 4.7480 4.7480 4.8754 4.8754 5.0969 5.0969 5.2710 5.2710 5.3870 5.3870 5.5054 5.5054 5.7749 5.7749 7.1640 7.1640 7.2482 7.2482 7.3909 7.3909 7.4304 7.4304 7.4771 7.4771 7.4944 7.4944 7.8774 7.8774 8.0642 8.0642 8.3167 8.3167 8.4584 8.4584 8.8916 8.8916 9.0146 9.0146 9.6834 9.6834 9.9712 9.9712 10.3727 10.3727 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 0.9993 0.9993 0.9883 0.9883 0.7308 0.7308 0.4331 0.4331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5918-0.2346 ( 22843 PWs) bands (ev): -70.8367 -70.8367 -70.8276 -70.8276 -40.6142 -40.6142 -40.6087 -40.6087 -39.4344 -39.4344 -39.4252 -39.4252 -39.3868 -39.3868 -39.3865 -39.3865 -17.3491 -17.3491 -17.3474 -17.3474 -17.3194 -17.3194 -17.3185 -17.3185 -14.3815 -14.3815 -14.3779 -14.3779 -14.3602 -14.3602 -14.3578 -14.3578 -14.3311 -14.3311 -14.3302 -14.3302 -6.1030 -6.1030 -5.6844 -5.6844 -5.4994 -5.4994 -5.3555 -5.3555 -5.2337 -5.2337 -5.0935 -5.0935 -3.1716 -3.1716 -2.8715 -2.8715 2.0977 2.0977 2.2706 2.2706 2.7254 2.7254 2.9672 2.9672 3.1349 3.1349 3.2862 3.2862 3.6908 3.6908 3.9186 3.9186 4.1306 4.1306 4.4497 4.4497 4.5687 4.5687 4.8298 4.8298 4.9207 4.9207 5.0166 5.0166 5.1458 5.1458 5.2533 5.2533 5.6413 5.6413 5.9543 5.9543 7.1810 7.1810 7.2396 7.2396 7.3568 7.3568 7.4338 7.4338 7.4640 7.4640 7.4938 7.4938 7.8698 7.8698 8.1294 8.1294 8.2732 8.2732 8.5477 8.5477 8.8028 8.8028 9.0691 9.0691 9.6794 9.6794 9.9699 9.9699 10.3373 10.3373 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 0.9999 0.9999 0.9849 0.9849 0.8767 0.8767 0.4431 0.4431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2346-0.0053 ( 22820 PWs) bands (ev): -70.8363 -70.8363 -70.8270 -70.8270 -40.6141 -40.6141 -40.6085 -40.6085 -39.4341 -39.4341 -39.4253 -39.4253 -39.3864 -39.3864 -39.3863 -39.3863 -17.3508 -17.3508 -17.3479 -17.3479 -17.3200 -17.3200 -17.3184 -17.3184 -14.3834 -14.3834 -14.3763 -14.3763 -14.3616 -14.3616 -14.3568 -14.3568 -14.3328 -14.3328 -14.3314 -14.3314 -6.6811 -6.6811 -6.1760 -6.1760 -5.5159 -5.5159 -5.4197 -5.4197 -5.2941 -5.2941 -5.1627 -5.1627 -3.0141 -3.0141 -2.2992 -2.2992 2.5666 2.5666 2.6763 2.6763 3.0768 3.0768 3.2537 3.2537 3.4652 3.4652 3.6169 3.6169 3.9724 3.9724 4.1525 4.1525 4.3309 4.3309 4.4879 4.4879 4.7695 4.7695 4.9493 4.9493 5.1229 5.1229 5.2833 5.2833 5.4751 5.4751 5.6442 5.6442 5.8405 5.8405 6.0185 6.0185 7.2094 7.2094 7.2569 7.2569 7.3154 7.3154 7.4109 7.4109 7.4430 7.4430 7.5384 7.5384 7.7054 7.7054 8.0583 8.0583 8.1055 8.1055 8.5482 8.5482 8.8754 8.8754 9.1067 9.1067 9.8678 9.8678 10.0368 10.0368 10.3520 10.3520 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 0.9972 0.9972 0.9708 0.9708 0.0292 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2346 0.2258 ( 22792 PWs) bands (ev): -70.8357 -70.8357 -70.8265 -70.8265 -40.6141 -40.6141 -40.6085 -40.6085 -39.4341 -39.4341 -39.4252 -39.4252 -39.3864 -39.3864 -39.3863 -39.3863 -17.3508 -17.3508 -17.3479 -17.3479 -17.3200 -17.3200 -17.3184 -17.3184 -14.3834 -14.3834 -14.3763 -14.3763 -14.3616 -14.3616 -14.3568 -14.3568 -14.3328 -14.3328 -14.3314 -14.3314 -6.6659 -6.6659 -6.1778 -6.1778 -5.6454 -5.6454 -5.3882 -5.3882 -5.2300 -5.2300 -5.1356 -5.1356 -2.9932 -2.9932 -2.3215 -2.3215 2.4279 2.4279 2.7861 2.7861 2.9051 2.9051 3.1206 3.1206 3.5418 3.5418 3.7271 3.7271 3.9058 3.9058 4.2120 4.2120 4.4164 4.4164 4.6425 4.6425 4.8510 4.8510 4.9783 4.9783 5.2159 5.2159 5.3476 5.3476 5.4415 5.4415 5.5911 5.5911 5.7182 5.7182 6.0066 6.0066 7.2136 7.2136 7.2906 7.2906 7.3356 7.3356 7.4094 7.4094 7.4743 7.4743 7.5080 7.5080 7.8672 7.8672 7.9512 7.9512 8.0936 8.0936 8.3274 8.3274 8.8036 8.8036 9.0564 9.0564 9.7897 9.7897 10.1248 10.1248 10.2914 10.2914 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 0.9975 0.9975 0.7699 0.7699 0.2189 0.2189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2346-0.2364 ( 22813 PWs) bands (ev): -70.8361 -70.8361 -70.8268 -70.8268 -40.6141 -40.6141 -40.6085 -40.6085 -39.4341 -39.4341 -39.4252 -39.4252 -39.3864 -39.3864 -39.3863 -39.3863 -17.3508 -17.3508 -17.3479 -17.3479 -17.3200 -17.3200 -17.3184 -17.3184 -14.3834 -14.3834 -14.3763 -14.3763 -14.3616 -14.3616 -14.3568 -14.3568 -14.3328 -14.3328 -14.3314 -14.3314 -6.6553 -6.6553 -6.2168 -6.2168 -5.5724 -5.5724 -5.4116 -5.4116 -5.2283 -5.2283 -5.1594 -5.1594 -3.0008 -3.0008 -2.3101 -2.3101 2.3802 2.3802 2.7378 2.7378 2.9348 2.9348 3.1580 3.1580 3.5702 3.5702 3.7478 3.7478 3.9811 3.9811 4.1368 4.1368 4.4320 4.4320 4.6520 4.6520 4.8998 4.8998 5.0683 5.0683 5.1503 5.1503 5.3227 5.3227 5.3725 5.3725 5.5777 5.5777 5.6470 5.6470 5.9889 5.9889 7.2008 7.2008 7.3040 7.3040 7.3507 7.3507 7.3989 7.3989 7.4682 7.4682 7.5449 7.5449 7.8118 7.8118 8.0013 8.0013 8.0935 8.0935 8.4852 8.4852 8.7541 8.7541 9.0410 9.0410 9.8121 9.8121 9.9950 9.9950 10.3106 10.3106 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 0.9988 0.9988 0.8393 0.8393 0.0183 0.0183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1225-0.0071 ( 22781 PWs) bands (ev): -70.8354 -70.8354 -70.8261 -70.8261 -40.6140 -40.6140 -40.6084 -40.6084 -39.4339 -39.4339 -39.4253 -39.4253 -39.3863 -39.3863 -39.3860 -39.3860 -17.3509 -17.3509 -17.3494 -17.3494 -17.3197 -17.3197 -17.3189 -17.3189 -14.3837 -14.3837 -14.3814 -14.3814 -14.3591 -14.3591 -14.3557 -14.3557 -14.3329 -14.3329 -14.3314 -14.3314 -6.8495 -6.8495 -6.4401 -6.4401 -5.5662 -5.5662 -5.5085 -5.5085 -5.3771 -5.3771 -5.2791 -5.2791 -2.8738 -2.8738 -2.0110 -2.0110 2.5352 2.5352 2.7867 2.7867 3.3227 3.3227 3.6330 3.6330 3.6821 3.6821 4.0954 4.0954 4.1795 4.1795 4.4019 4.4019 4.5713 4.5713 4.8101 4.8101 4.9259 4.9259 5.0282 5.0282 5.1547 5.1547 5.4313 5.4313 5.6449 5.6449 5.8176 5.8176 6.2553 6.2553 6.3735 6.3735 7.0373 7.0373 7.1206 7.1206 7.2018 7.2018 7.2489 7.2489 7.4799 7.4799 7.5522 7.5522 7.8959 7.8959 8.1049 8.1049 8.3295 8.3295 8.4676 8.4676 8.6047 8.6047 9.0539 9.0539 9.4207 9.4207 9.8798 9.8798 10.0892 10.0892 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 0.6886 0.6886 0.0108 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1225 0.2240 ( 22798 PWs) bands (ev): -70.8357 -70.8357 -70.8265 -70.8265 -40.6140 -40.6140 -40.6084 -40.6084 -39.4339 -39.4339 -39.4253 -39.4253 -39.3863 -39.3863 -39.3860 -39.3860 -17.3509 -17.3509 -17.3494 -17.3494 -17.3197 -17.3197 -17.3189 -17.3189 -14.3837 -14.3837 -14.3815 -14.3815 -14.3591 -14.3591 -14.3557 -14.3557 -14.3329 -14.3329 -14.3314 -14.3314 -6.8414 -6.8414 -6.4193 -6.4193 -5.7444 -5.7444 -5.5303 -5.5303 -5.2546 -5.2546 -5.2151 -5.2151 -2.8634 -2.8634 -2.0347 -2.0347 2.2130 2.2130 2.8786 2.8786 3.4408 3.4408 3.5100 3.5100 3.8631 3.8631 4.1228 4.1228 4.2601 4.2601 4.5679 4.5679 4.7168 4.7168 4.8548 4.8548 4.9402 4.9402 5.0912 5.0912 5.1932 5.1932 5.3176 5.3176 5.6058 5.6058 5.7101 5.7101 5.9311 5.9311 6.2340 6.2340 7.0492 7.0492 7.1172 7.1172 7.2561 7.2561 7.3538 7.3538 7.5001 7.5001 7.6609 7.6609 7.9942 7.9942 8.2468 8.2468 8.3566 8.3566 8.4013 8.4013 8.5154 8.5154 8.8617 8.8617 9.4238 9.4238 9.6984 9.6984 9.9531 9.9532 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 0.3340 0.3340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1225-0.2381 ( 22764 PWs) bands (ev): -70.8350 -70.8350 -70.8257 -70.8257 -40.6140 -40.6140 -40.6084 -40.6084 -39.4339 -39.4339 -39.4253 -39.4253 -39.3863 -39.3863 -39.3860 -39.3860 -17.3509 -17.3509 -17.3494 -17.3494 -17.3197 -17.3197 -17.3189 -17.3189 -14.3837 -14.3837 -14.3815 -14.3815 -14.3591 -14.3591 -14.3557 -14.3557 -14.3329 -14.3329 -14.3314 -14.3314 -6.8314 -6.8314 -6.4485 -6.4485 -5.6860 -5.6860 -5.5423 -5.5423 -5.2860 -5.2860 -5.2130 -5.2130 -2.8650 -2.8650 -2.0272 -2.0272 2.1608 2.1608 2.9101 2.9101 3.3994 3.3994 3.6521 3.6521 3.7958 3.7958 4.1820 4.1820 4.2825 4.2825 4.4860 4.4860 4.7140 4.7140 4.8165 4.8165 4.9564 4.9564 5.0597 5.0597 5.1445 5.1445 5.4401 5.4401 5.5360 5.5360 5.8194 5.8194 5.9660 5.9660 6.1296 6.1296 7.0508 7.0508 7.1211 7.1211 7.2633 7.2633 7.3258 7.3258 7.5597 7.5597 7.6307 7.6307 8.0016 8.0016 8.1567 8.1567 8.3387 8.3387 8.4864 8.4864 8.5576 8.5576 8.7656 8.7656 9.4451 9.4451 9.7594 9.7594 10.0108 10.0108 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 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.3061 0.0000 ( 22797 PWs) bands (ev): -70.8357 -70.8357 -70.8265 -70.8265 -40.6141 -40.6141 -40.6085 -40.6085 -39.4341 -39.4341 -39.4252 -39.4252 -39.3863 -39.3863 -39.3863 -39.3863 -17.3508 -17.3508 -17.3479 -17.3479 -17.3200 -17.3200 -17.3184 -17.3184 -14.3834 -14.3834 -14.3763 -14.3763 -14.3616 -14.3616 -14.3568 -14.3568 -14.3328 -14.3328 -14.3314 -14.3314 -6.5899 -6.5899 -6.2548 -6.2548 -5.4677 -5.4677 -5.3577 -5.3577 -5.3384 -5.3384 -5.2875 -5.2875 -3.0386 -3.0386 -2.2423 -2.2423 2.5864 2.5864 2.7011 2.7011 3.1070 3.1070 3.1798 3.1798 3.5874 3.5874 3.7806 3.7806 3.9441 3.9441 4.2097 4.2097 4.4354 4.4354 4.6801 4.6801 4.7956 4.7956 4.8906 4.8906 5.0915 5.0915 5.1484 5.1484 5.2671 5.2671 5.5687 5.5687 5.7297 5.7297 5.9878 5.9878 7.2270 7.2270 7.2574 7.2574 7.3565 7.3565 7.3986 7.3986 7.4353 7.4353 7.4772 7.4772 7.6764 7.6764 7.9311 7.9311 8.0772 8.0772 8.5793 8.5793 8.8751 8.8751 9.1667 9.1667 9.8457 9.8457 10.1318 10.1318 10.3479 10.3479 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 0.9999 0.9999 0.9989 0.9989 0.9833 0.9833 0.7294 0.7294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.3061 0.2311 ( 22796 PWs) bands (ev): -70.8357 -70.8357 -70.8265 -70.8265 -40.6141 -40.6141 -40.6085 -40.6085 -39.4341 -39.4341 -39.4252 -39.4252 -39.3864 -39.3864 -39.3863 -39.3863 -17.3508 -17.3508 -17.3479 -17.3479 -17.3200 -17.3200 -17.3184 -17.3184 -14.3834 -14.3834 -14.3763 -14.3763 -14.3616 -14.3616 -14.3568 -14.3568 -14.3328 -14.3328 -14.3314 -14.3314 -6.5825 -6.5825 -6.2334 -6.2334 -5.5931 -5.5931 -5.4732 -5.4732 -5.2114 -5.2114 -5.1976 -5.1976 -3.0115 -3.0115 -2.2669 -2.2669 2.3380 2.3380 2.7159 2.7159 3.0912 3.0912 3.3473 3.3473 3.5486 3.5486 3.7720 3.7720 3.9687 3.9687 4.2487 4.2487 4.4226 4.4226 4.6325 4.6325 4.8582 4.8582 4.9959 4.9959 5.1061 5.1061 5.2644 5.2644 5.3975 5.3975 5.5998 5.5998 5.7310 5.7310 5.8586 5.8586 7.1682 7.1682 7.2716 7.2716 7.3471 7.3471 7.3969 7.3969 7.4406 7.4406 7.4935 7.4935 7.8081 7.8081 7.9146 7.9146 8.0247 8.0247 8.3280 8.3280 8.8486 8.8486 9.0571 9.0571 9.8683 9.8683 10.0829 10.0829 10.3109 10.3109 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 0.9990 0.9990 0.9754 0.9754 0.4492 0.4492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.3061-0.2311 ( 22796 PWs) bands (ev): -70.8357 -70.8357 -70.8265 -70.8265 -40.6141 -40.6141 -40.6085 -40.6085 -39.4341 -39.4341 -39.4252 -39.4252 -39.3864 -39.3864 -39.3863 -39.3863 -17.3508 -17.3508 -17.3479 -17.3479 -17.3200 -17.3200 -17.3184 -17.3184 -14.3834 -14.3834 -14.3763 -14.3763 -14.3616 -14.3616 -14.3568 -14.3568 -14.3328 -14.3328 -14.3314 -14.3314 -6.5825 -6.5825 -6.2334 -6.2334 -5.5931 -5.5931 -5.4732 -5.4732 -5.2114 -5.2114 -5.1976 -5.1976 -3.0115 -3.0115 -2.2669 -2.2669 2.3380 2.3380 2.7159 2.7159 3.0912 3.0912 3.3473 3.3473 3.5486 3.5486 3.7720 3.7720 3.9687 3.9687 4.2487 4.2487 4.4226 4.4226 4.6325 4.6325 4.8582 4.8582 4.9959 4.9959 5.1061 5.1061 5.2644 5.2644 5.3975 5.3975 5.5998 5.5998 5.7310 5.7310 5.8586 5.8586 7.1682 7.1682 7.2716 7.2716 7.3471 7.3471 7.3969 7.3969 7.4406 7.4406 7.4935 7.4935 7.8081 7.8081 7.9146 7.9146 8.0247 8.0247 8.3280 8.3280 8.8486 8.8486 9.0571 9.0571 9.8683 9.8683 10.0829 10.0829 10.3109 10.3109 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 0.9990 0.9990 0.9754 0.9754 0.4492 0.4492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9489-0.0018 ( 22838 PWs) bands (ev): -70.8366 -70.8366 -70.8274 -70.8274 -40.6142 -40.6142 -40.6087 -40.6087 -39.4344 -39.4344 -39.4252 -39.4252 -39.3868 -39.3868 -39.3865 -39.3865 -17.3491 -17.3491 -17.3474 -17.3474 -17.3194 -17.3194 -17.3185 -17.3185 -14.3815 -14.3815 -14.3779 -14.3779 -14.3602 -14.3602 -14.3578 -14.3578 -14.3311 -14.3311 -14.3302 -14.3302 -6.0325 -6.0325 -5.7480 -5.7480 -5.4705 -5.4705 -5.3559 -5.3559 -5.2257 -5.2257 -5.1424 -5.1424 -3.2112 -3.2112 -2.8803 -2.8803 2.1669 2.1669 2.2574 2.2574 2.7172 2.7172 3.0770 3.0770 3.1914 3.1914 3.4580 3.4580 3.8678 3.8678 3.9675 3.9675 4.2863 4.2863 4.4249 4.4249 4.6124 4.6124 4.7521 4.7521 4.8077 4.8077 4.8923 4.8923 5.0703 5.0703 5.2393 5.2393 5.4365 5.4365 5.6996 5.6996 7.1170 7.1170 7.1744 7.1744 7.2668 7.2668 7.4138 7.4138 7.4423 7.4423 7.4825 7.4825 7.7260 7.7260 7.9458 7.9458 8.2411 8.2411 8.4942 8.4942 9.0663 9.0663 9.2353 9.2353 10.0051 10.0051 10.2081 10.2081 10.3837 10.3837 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 0.9965 0.9965 0.9722 0.9722 0.6465 0.6465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9489 0.2293 ( 22834 PWs) bands (ev): -70.8365 -70.8365 -70.8274 -70.8274 -40.6142 -40.6142 -40.6087 -40.6087 -39.4343 -39.4343 -39.4252 -39.4252 -39.3868 -39.3868 -39.3865 -39.3865 -17.3491 -17.3491 -17.3474 -17.3474 -17.3194 -17.3194 -17.3185 -17.3185 -14.3815 -14.3815 -14.3779 -14.3779 -14.3602 -14.3602 -14.3578 -14.3578 -14.3311 -14.3311 -14.3302 -14.3302 -6.0196 -6.0196 -5.7408 -5.7408 -5.4886 -5.4886 -5.3797 -5.3797 -5.2081 -5.2081 -5.1515 -5.1515 -3.1837 -3.1837 -2.8801 -2.8801 2.1527 2.1527 2.3629 2.3629 2.7199 2.7199 2.9869 2.9869 3.0617 3.0617 3.2650 3.2650 3.7941 3.7941 3.9333 3.9333 4.2852 4.2852 4.4940 4.4940 4.6430 4.6430 4.7987 4.7987 4.8761 4.8761 4.9995 4.9995 5.1223 5.1223 5.3048 5.3048 5.6285 5.6285 5.7663 5.7663 7.1308 7.1308 7.2020 7.2020 7.3165 7.3165 7.3784 7.3784 7.4556 7.4556 7.4898 7.4898 7.8349 7.8349 7.9277 7.9277 8.1871 8.1871 8.3857 8.3857 8.9378 8.9378 9.1002 9.1002 9.8352 9.8352 10.0660 10.0660 10.3553 10.3553 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 0.9997 0.9997 0.9293 0.9293 0.5167 0.5167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9489-0.2328 ( 22841 PWs) bands (ev): -70.8367 -70.8367 -70.8275 -70.8275 -40.6142 -40.6142 -40.6087 -40.6087 -39.4343 -39.4343 -39.4252 -39.4252 -39.3868 -39.3868 -39.3865 -39.3865 -17.3491 -17.3491 -17.3474 -17.3474 -17.3194 -17.3194 -17.3185 -17.3185 -14.3815 -14.3815 -14.3779 -14.3779 -14.3602 -14.3602 -14.3578 -14.3578 -14.3311 -14.3311 -14.3302 -14.3302 -6.0247 -6.0247 -5.7285 -5.7285 -5.4779 -5.4779 -5.4052 -5.4052 -5.2026 -5.2026 -5.1498 -5.1498 -3.1839 -3.1839 -2.8794 -2.8794 2.1903 2.1903 2.3717 2.3717 2.7393 2.7393 2.9178 2.9178 3.0563 3.0563 3.1654 3.1654 3.7590 3.7590 4.0827 4.0827 4.2762 4.2762 4.4972 4.4972 4.6844 4.6844 4.8020 4.8020 4.9011 4.9011 4.9971 4.9971 5.1736 5.1736 5.3849 5.3849 5.5475 5.5475 5.6226 5.6226 7.1361 7.1361 7.2040 7.2040 7.3341 7.3341 7.3782 7.3782 7.4617 7.4617 7.4850 7.4850 7.7617 7.7617 8.0482 8.0482 8.1570 8.1570 8.3020 8.3020 8.9591 8.9591 9.1097 9.1097 9.9061 9.9061 10.0399 10.0399 10.3165 10.3165 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 0.9997 0.9997 0.8938 0.8938 0.6038 0.6038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.4907 ev ! total energy = -869.28597832 Ry Harris-Foulkes estimate = -869.28597832 Ry estimated scf accuracy < 5.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -478.09169949 Ry hartree contribution = 277.04374621 Ry xc contribution = -166.84998455 Ry ewald contribution = -501.38643662 Ry smearing contrib. (-TS) = -0.00160387 Ry convergence has been achieved in 23 iterations Writing output data file MnBiSe2I.save init_run : 11.98s CPU 12.25s WALL ( 1 calls) electrons : 772.94s CPU 792.16s WALL ( 1 calls) Called by init_run: wfcinit : 11.02s CPU 11.17s WALL ( 1 calls) potinit : 0.17s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 645.46s CPU 660.36s WALL ( 24 calls) sum_band : 122.46s CPU 125.02s WALL ( 24 calls) v_of_rho : 0.38s CPU 0.38s WALL ( 24 calls) v_h : 0.03s CPU 0.04s WALL ( 24 calls) v_xc : 0.35s CPU 0.35s WALL ( 24 calls) newd : 4.16s CPU 5.89s WALL ( 24 calls) mix_rho : 0.33s CPU 0.33s WALL ( 24 calls) Called by c_bands: init_us_2 : 1.70s CPU 1.63s WALL ( 1862 calls) cegterg : 618.54s CPU 632.05s WALL ( 912 calls) Called by sum_band: sum_band:bec : 5.45s CPU 5.45s WALL ( 912 calls) addusdens : 2.77s CPU 4.45s WALL ( 24 calls) Called by *egterg: h_psi : 482.71s CPU 487.18s WALL ( 2692 calls) s_psi : 16.19s CPU 16.20s WALL ( 2692 calls) g_psi : 0.60s CPU 0.56s WALL ( 1742 calls) cdiaghg : 74.63s CPU 74.86s WALL ( 2616 calls) cegterg:over : 20.57s CPU 20.55s WALL ( 1742 calls) cegterg:upda : 14.08s CPU 14.07s WALL ( 1742 calls) cegterg:last : 7.74s CPU 7.81s WALL ( 912 calls) cdiaghg:chol : 2.69s CPU 2.72s WALL ( 2616 calls) cdiaghg:inve : 1.82s CPU 1.89s WALL ( 2616 calls) cdiaghg:para : 4.73s CPU 4.68s WALL ( 5232 calls) Called by h_psi: h_psi:vloc : 439.20s CPU 443.70s WALL ( 2692 calls) h_psi:vnl : 42.94s CPU 42.70s WALL ( 2692 calls) add_vuspsi : 21.80s CPU 21.62s WALL ( 2692 calls) General routines calbec : 30.19s CPU 30.21s WALL ( 3604 calls) fft : 1.01s CPU 1.03s WALL ( 738 calls) ffts : 0.18s CPU 0.16s WALL ( 192 calls) fftw : 515.10s CPU 520.23s WALL ( 1180332 calls) interpolate : 0.42s CPU 0.41s WALL ( 192 calls) Parallel routines fft_scatter : 267.11s CPU 268.54s WALL ( 1181262 calls) PWSCF : 13m29.39s CPU 13m55.23s WALL This run was terminated on: 1:59:59 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=