Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:40:23 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 97 42 12 4463 1262 198 Max 98 43 13 4466 1286 201 Sum 7029 3043 887 321421 91571 14367 bravais-lattice index = 14 lattice parameter (alat) = 18.1530 a.u. unit-cell volume = 1495.0480 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 18.153005 celldm(2)= 1.000000 celldm(3)= 0.508944 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.871123 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.871123 0.491065 0.000000 ) a(3) = ( 0.000000 0.000000 0.508944 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.773945 -0.000000 ) b(2) = ( 0.000000 2.036389 -0.000000 ) b(3) = ( 0.000000 0.000000 1.964851 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Sb 5.00 121.76000 Sb( 1.00) Pd 18.00 106.42000 Pd( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2544722 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2544722 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.3929702), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.7859404), wk = 0.0160000 k( 4) = ( 0.0000000 0.4072778 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.4072778 0.3929702), wk = 0.0320000 k( 6) = ( 0.0000000 0.4072778 0.7859404), wk = 0.0320000 k( 7) = ( 0.0000000 0.8145557 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.8145557 0.3929702), wk = 0.0320000 k( 9) = ( 0.0000000 0.8145557 0.7859404), wk = 0.0320000 k( 10) = ( 0.2000000 0.3547890 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.3547890 0.3929702), wk = 0.0320000 k( 12) = ( 0.2000000 0.3547890 0.7859404), wk = 0.0320000 k( 13) = ( 0.2000000 0.7620668 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.7620668 0.3929702), wk = 0.0320000 k( 15) = ( 0.2000000 0.7620668 0.7859404), wk = 0.0320000 k( 16) = ( 0.2000000 1.1693447 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 1.1693447 0.3929702), wk = 0.0320000 k( 18) = ( 0.2000000 1.1693447 0.7859404), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4597667 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4597667 0.3929702), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4597667 0.7859404), wk = 0.0320000 k( 22) = ( 0.2000000 -0.0524888 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.0524888 0.3929702), wk = 0.0320000 k( 24) = ( 0.2000000 -0.0524888 0.7859404), wk = 0.0320000 k( 25) = ( 0.4000000 0.7095780 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.7095780 0.3929702), wk = 0.0320000 k( 27) = ( 0.4000000 0.7095780 0.7859404), wk = 0.0320000 k( 28) = ( 0.4000000 1.1168558 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 1.1168558 0.3929702), wk = 0.0320000 k( 30) = ( 0.4000000 1.1168558 0.7859404), wk = 0.0320000 k( 31) = ( 0.4000000 1.5241337 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 1.5241337 0.3929702), wk = 0.0320000 k( 33) = ( 0.4000000 1.5241337 0.7859404), wk = 0.0320000 k( 34) = ( 0.4000000 -0.1049777 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.1049777 0.3929702), wk = 0.0320000 k( 36) = ( 0.4000000 -0.1049777 0.7859404), wk = 0.0320000 k( 37) = ( 0.4000000 0.3023002 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 0.3023002 0.3929702), wk = 0.0320000 k( 39) = ( 0.4000000 0.3023002 0.7859404), wk = 0.0320000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0320000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0320000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0320000 Dense grid: 321421 G-vectors FFT dimensions: ( 135, 135, 72) Smooth grid: 91571 G-vectors FFT dimensions: ( 90, 90, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 322, 92) NL pseudopotentials 0.67 Mb ( 161, 274) Each V/rho on FFT grid 0.28 Mb ( 18225) Each G-vector array 0.03 Mb ( 4466) G-vector shells 0.02 Mb ( 2282) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.81 Mb ( 322, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.77 Mb ( 274, 2, 92) Arrays for rho mixing 2.22 Mb ( 18225, 8) Initial potential from superposition of free atoms starting charge 75.96282, renormalised to 76.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 21.5 secs per-process dynamical memory: 98.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 45.1 secs total energy = -723.95442813 Ry Harris-Foulkes estimate = -724.84440422 Ry estimated scf accuracy < 1.04421807 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 5.1 total cpu time spent up to now is 73.0 secs total energy = -719.90172723 Ry Harris-Foulkes estimate = -727.38457332 Ry estimated scf accuracy < 46.40663731 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 4.6 total cpu time spent up to now is 101.2 secs total energy = -724.61240075 Ry Harris-Foulkes estimate = -724.80407024 Ry estimated scf accuracy < 1.06061822 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 1.7 total cpu time spent up to now is 116.6 secs total energy = -724.67111830 Ry Harris-Foulkes estimate = -724.69680399 Ry estimated scf accuracy < 0.21283815 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-04, avg # of iterations = 2.3 total cpu time spent up to now is 132.6 secs total energy = -724.65568173 Ry Harris-Foulkes estimate = -724.67670248 Ry estimated scf accuracy < 0.11173583 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 2.9 total cpu time spent up to now is 149.3 secs total energy = -724.66199676 Ry Harris-Foulkes estimate = -724.66372298 Ry estimated scf accuracy < 0.00674237 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-06, avg # of iterations = 4.9 total cpu time spent up to now is 172.2 secs total energy = -724.66309521 Ry Harris-Foulkes estimate = -724.66323325 Ry estimated scf accuracy < 0.00036868 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-07, avg # of iterations = 2.2 total cpu time spent up to now is 191.3 secs total energy = -724.66317760 Ry Harris-Foulkes estimate = -724.66320854 Ry estimated scf accuracy < 0.00009785 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 2.0 total cpu time spent up to now is 207.8 secs total energy = -724.66318120 Ry Harris-Foulkes estimate = -724.66318966 Ry estimated scf accuracy < 0.00004485 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-08, avg # of iterations = 1.9 total cpu time spent up to now is 223.5 secs total energy = -724.66318736 Ry Harris-Foulkes estimate = -724.66318865 Ry estimated scf accuracy < 0.00001534 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 1.2 total cpu time spent up to now is 238.4 secs total energy = -724.66318739 Ry Harris-Foulkes estimate = -724.66318802 Ry estimated scf accuracy < 0.00000431 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-09, avg # of iterations = 1.9 total cpu time spent up to now is 254.0 secs total energy = -724.66318772 Ry Harris-Foulkes estimate = -724.66318776 Ry estimated scf accuracy < 0.00000014 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 3.2 total cpu time spent up to now is 275.4 secs total energy = -724.66318778 Ry Harris-Foulkes estimate = -724.66318778 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-11, avg # of iterations = 3.0 total cpu time spent up to now is 292.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11451 PWs) bands (ev): -74.7416 -74.7416 -74.7414 -74.7414 -43.5742 -43.5742 -43.5734 -43.5734 -39.1277 -39.1277 -39.1264 -39.1264 -39.0930 -39.0930 -39.0917 -39.0917 -17.9051 -17.9051 -17.8949 -17.8949 -4.6536 -4.6536 -4.5634 -4.5634 -2.9207 -2.9207 -2.5930 -2.5930 -2.5467 -2.5467 -2.5236 -2.5236 -1.2526 -1.2526 -0.3289 -0.3289 1.5791 1.5791 2.0771 2.0771 4.9826 4.9826 5.0972 5.0972 5.3095 5.3095 5.7856 5.7856 6.2414 6.2414 6.4479 6.4479 6.5871 6.5871 6.6363 6.6363 6.6912 6.6912 7.0356 7.0356 7.4146 7.4146 7.8607 7.8607 8.0913 8.0913 8.3197 8.3197 8.5048 8.5048 8.5345 8.5345 9.7554 9.7554 10.2898 10.2898 10.8714 10.8714 11.1115 11.1115 11.5055 11.5055 11.8377 11.8377 11.9478 11.9478 12.2444 12.2444 12.5830 12.5830 12.7406 12.7406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3930 ( 11439 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5742 -43.5742 -43.5735 -43.5735 -39.1277 -39.1277 -39.1266 -39.1266 -39.0929 -39.0929 -39.0919 -39.0919 -17.9023 -17.9023 -17.8940 -17.8940 -4.6514 -4.6514 -4.5827 -4.5827 -2.8843 -2.8843 -2.6350 -2.6350 -2.5958 -2.5958 -2.5718 -2.5718 -0.9391 -0.9391 -0.1990 -0.1990 1.2861 1.2861 1.8545 1.8545 4.9565 4.9565 5.1730 5.1730 5.5046 5.5046 5.8316 5.8316 5.9231 5.9231 6.2164 6.2164 6.2866 6.2866 6.6419 6.6419 6.7458 6.7458 7.0453 7.0453 7.5526 7.5526 7.9580 7.9580 8.0769 8.0769 8.2884 8.2884 8.5340 8.5340 9.3055 9.3055 9.3632 9.3632 10.3891 10.3891 10.5848 10.5848 10.8627 10.8627 11.1837 11.1837 11.4616 11.4616 11.7237 11.7237 11.7434 11.7434 12.4346 12.4346 12.4722 12.4722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7859 ( 11464 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5740 -43.5740 -43.5738 -43.5738 -39.1275 -39.1275 -39.1271 -39.1271 -39.0926 -39.0926 -39.0922 -39.0922 -17.8967 -17.8967 -17.8935 -17.8935 -4.6445 -4.6445 -4.6209 -4.6209 -2.8216 -2.8216 -2.7588 -2.7588 -2.6247 -2.6247 -2.5947 -2.5947 -0.2226 -0.2226 0.2461 0.2461 0.5875 0.5875 1.0806 1.0806 5.3157 5.3157 5.4571 5.4571 5.7897 5.7897 5.8480 5.8480 5.9134 5.9134 5.9341 5.9341 6.1079 6.1079 6.7613 6.7613 6.8161 6.8161 6.9603 6.9603 7.0571 7.0571 7.1937 7.1937 8.1998 8.1998 8.2530 8.2530 8.6761 8.6761 8.9162 8.9162 9.9630 9.9630 10.1670 10.1670 10.1769 10.1769 10.4279 10.4279 10.8119 10.8119 11.2050 11.2050 12.4376 12.4376 12.4497 12.4497 12.4929 12.4929 12.9176 12.9176 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 0.5582 0.5582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4073-0.0000 ( 11449 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5742 -43.5742 -43.5735 -43.5735 -39.1276 -39.1276 -39.1265 -39.1265 -39.0930 -39.0930 -39.0919 -39.0919 -17.9028 -17.9028 -17.8931 -17.8931 -4.6503 -4.6503 -4.5902 -4.5902 -2.8772 -2.8772 -2.7202 -2.7202 -2.5826 -2.5826 -2.5382 -2.5382 -0.9209 -0.9209 -0.3527 -0.3527 1.2841 1.2841 2.1986 2.1986 5.1009 5.1009 5.2157 5.2157 5.5351 5.5351 5.8118 5.8118 6.2046 6.2046 6.2654 6.2654 6.4969 6.4969 6.5285 6.5285 6.8311 6.8311 7.0372 7.0372 7.3553 7.3553 7.4655 7.4655 7.7459 7.7459 8.2969 8.2969 8.6673 8.6673 8.9107 8.9107 9.4640 9.4640 9.7929 9.7929 10.3612 10.3612 10.4139 10.4139 11.0344 11.0344 12.0879 12.0879 12.2856 12.2856 12.4330 12.4330 12.6743 12.6743 12.9222 12.9222 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 0.0000 0.0000 0.0000 0.0000 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 0.4073 0.3930 ( 11426 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5741 -43.5741 -43.5736 -43.5736 -39.1276 -39.1276 -39.1267 -39.1267 -39.0929 -39.0929 -39.0920 -39.0920 -17.9000 -17.9000 -17.8922 -17.8922 -4.6494 -4.6494 -4.6028 -4.6028 -2.8406 -2.8406 -2.7184 -2.7184 -2.6284 -2.6284 -2.5812 -2.5812 -0.6770 -0.6770 -0.2189 -0.2189 1.1271 1.1271 1.8724 1.8724 4.7802 4.7802 5.5033 5.5033 5.7073 5.7073 5.8660 5.8660 5.8993 5.8993 6.0237 6.0237 6.2589 6.2589 6.6688 6.6688 6.7934 6.7934 7.0093 7.0093 7.4117 7.4117 7.5878 7.5878 7.7794 7.7794 8.0768 8.0768 8.8382 8.8382 9.1977 9.1977 9.3336 9.3336 9.6695 9.6695 9.9589 9.9589 10.4064 10.4064 11.1031 11.1031 12.0918 12.0918 12.4495 12.4495 12.7015 12.7015 12.8760 12.8760 13.2140 13.2140 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 0.6308 0.6308 0.0000 0.0000 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 0.4073 0.7859 ( 11442 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5740 -43.5740 -43.5738 -43.5738 -39.1275 -39.1275 -39.1271 -39.1271 -39.0927 -39.0927 -39.0923 -39.0923 -17.8946 -17.8946 -17.8916 -17.8916 -4.6457 -4.6457 -4.6288 -4.6288 -2.7867 -2.7867 -2.7464 -2.7464 -2.6647 -2.6647 -2.6273 -2.6273 -0.0597 -0.0597 0.2114 0.2114 0.6323 0.6323 1.0212 1.0212 4.9043 4.9043 5.4029 5.4029 5.6696 5.6696 5.8988 5.8988 6.0204 6.0204 6.0365 6.0365 6.2581 6.2581 6.7783 6.7783 6.8095 6.8095 6.9093 6.9093 7.1327 7.1327 7.2550 7.2550 7.7959 7.7959 8.0685 8.0685 8.5103 8.5103 8.7307 8.7307 9.0017 9.0017 9.0839 9.0839 10.8224 10.8224 11.1703 11.1703 11.3489 11.3489 12.2278 12.2278 12.6352 12.6352 12.9473 12.9473 13.1421 13.1421 13.5798 13.5798 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 0.0000 0.0000 0.0000 0.0000 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 0.8146-0.0000 ( 11441 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5740 -43.5740 -43.5738 -43.5738 -39.1273 -39.1273 -39.1269 -39.1269 -39.0928 -39.0928 -39.0924 -39.0924 -17.8990 -17.8990 -17.8901 -17.8901 -4.6482 -4.6482 -4.6354 -4.6354 -2.8898 -2.8898 -2.8055 -2.8055 -2.6059 -2.6059 -2.5428 -2.5428 -0.4758 -0.4758 -0.1473 -0.1473 0.5852 0.5852 2.3982 2.3982 5.4054 5.4054 5.6504 5.6504 5.7555 5.7555 5.8353 5.8353 5.9340 5.9340 6.2190 6.2190 6.3331 6.3331 6.4385 6.4385 6.8139 6.8139 6.9307 6.9307 7.1231 7.1231 7.1637 7.1637 7.4942 7.4942 8.0101 8.0101 8.8520 8.8520 8.9631 8.9631 9.1584 9.1584 9.5404 9.5404 9.7777 9.7777 10.1405 10.1405 10.6064 10.6064 11.5208 11.5208 12.4487 12.4487 12.5317 12.5317 13.1027 13.1027 13.4246 13.4246 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 0.0000 0.0000 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 0.8146 0.3930 ( 11453 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5740 -43.5740 -43.5738 -43.5738 -39.1274 -39.1274 -39.1270 -39.1270 -39.0928 -39.0928 -39.0924 -39.0924 -17.8964 -17.8964 -17.8892 -17.8892 -4.6490 -4.6490 -4.6369 -4.6369 -2.8520 -2.8520 -2.7754 -2.7754 -2.6465 -2.6465 -2.5759 -2.5759 -0.3318 -0.3318 -0.0068 -0.0068 0.6268 0.6268 1.9044 1.9044 4.9023 4.9023 5.3746 5.3746 5.8699 5.8699 5.9431 5.9431 6.0082 6.0082 6.1441 6.1441 6.3393 6.3393 6.5703 6.5703 6.7874 6.7874 6.9769 6.9769 7.0973 7.0973 7.2641 7.2641 7.6171 7.6171 7.8617 7.8617 8.3728 8.3728 8.7037 8.7037 8.8965 8.8965 9.2659 9.2659 9.9495 9.9495 11.0204 11.0204 11.4799 11.4799 12.0901 12.0901 12.7526 12.7526 12.9310 12.9310 13.3860 13.3860 13.5119 13.5119 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 0.7731 0.7731 0.0000 0.0000 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 0.8146 0.7859 ( 11431 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5740 -43.5740 -43.5739 -43.5739 -39.1274 -39.1274 -39.1273 -39.1273 -39.0927 -39.0927 -39.0926 -39.0926 -17.8913 -17.8913 -17.8886 -17.8886 -4.6494 -4.6494 -4.6435 -4.6435 -2.7871 -2.7871 -2.7439 -2.7439 -2.6797 -2.6797 -2.6338 -2.6338 0.1264 0.1264 0.3293 0.3293 0.6047 0.6047 0.9452 0.9452 4.4456 4.4456 4.6943 4.6943 5.8793 5.8793 5.9838 5.9838 6.2258 6.2258 6.2534 6.2534 6.6158 6.6158 6.7322 6.7322 6.8990 6.8990 7.0096 7.0096 7.1263 7.1263 7.2530 7.2530 7.5648 7.5648 7.8990 7.8990 7.9941 7.9941 8.1354 8.1354 8.3722 8.3722 8.5043 8.5043 11.1593 11.1593 11.6146 11.6146 12.6615 12.6615 13.1456 13.1456 13.3738 13.3738 13.6014 13.6014 13.8299 13.8299 13.9844 13.9844 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 0.0000 0.0000 0.0000 0.0000 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 0.3548-0.0000 ( 11449 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5742 -43.5742 -43.5735 -43.5735 -39.1276 -39.1276 -39.1265 -39.1265 -39.0930 -39.0930 -39.0919 -39.0919 -17.9028 -17.9028 -17.8931 -17.8931 -4.6503 -4.6503 -4.5902 -4.5902 -2.8772 -2.8772 -2.7202 -2.7202 -2.5826 -2.5826 -2.5382 -2.5382 -0.9209 -0.9209 -0.3527 -0.3527 1.2841 1.2841 2.1986 2.1986 5.1009 5.1009 5.2157 5.2157 5.5351 5.5351 5.8118 5.8118 6.2046 6.2046 6.2654 6.2654 6.4969 6.4969 6.5285 6.5285 6.8311 6.8311 7.0372 7.0372 7.3553 7.3553 7.4655 7.4655 7.7459 7.7459 8.2969 8.2969 8.6673 8.6673 8.9107 8.9107 9.4640 9.4640 9.7929 9.7929 10.3612 10.3612 10.4139 10.4139 11.0344 11.0344 12.0879 12.0879 12.2856 12.2856 12.4330 12.4330 12.6743 12.6743 12.9222 12.9222 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 0.0000 0.0000 0.0000 0.0000 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 0.3548 0.3930 ( 11426 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5741 -43.5741 -43.5736 -43.5736 -39.1276 -39.1276 -39.1267 -39.1267 -39.0929 -39.0929 -39.0920 -39.0920 -17.9000 -17.9000 -17.8922 -17.8922 -4.6494 -4.6494 -4.6028 -4.6028 -2.8406 -2.8406 -2.7184 -2.7184 -2.6284 -2.6284 -2.5812 -2.5812 -0.6770 -0.6770 -0.2189 -0.2189 1.1271 1.1271 1.8724 1.8724 4.7802 4.7802 5.5033 5.5033 5.7073 5.7073 5.8660 5.8660 5.8993 5.8993 6.0237 6.0237 6.2589 6.2589 6.6688 6.6688 6.7934 6.7934 7.0093 7.0093 7.4117 7.4117 7.5878 7.5878 7.7794 7.7794 8.0768 8.0768 8.8382 8.8382 9.1977 9.1977 9.3336 9.3336 9.6695 9.6695 9.9589 9.9589 10.4064 10.4064 11.1031 11.1031 12.0918 12.0918 12.4495 12.4495 12.7015 12.7015 12.8760 12.8760 13.2140 13.2140 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 0.6308 0.6308 0.0000 0.0000 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 0.3548 0.7859 ( 11442 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5740 -43.5740 -43.5738 -43.5738 -39.1275 -39.1275 -39.1271 -39.1271 -39.0927 -39.0927 -39.0923 -39.0923 -17.8946 -17.8946 -17.8916 -17.8916 -4.6457 -4.6457 -4.6288 -4.6288 -2.7867 -2.7867 -2.7464 -2.7464 -2.6647 -2.6647 -2.6273 -2.6273 -0.0597 -0.0597 0.2114 0.2114 0.6323 0.6323 1.0212 1.0212 4.9043 4.9043 5.4029 5.4029 5.6696 5.6696 5.8988 5.8988 6.0204 6.0204 6.0365 6.0365 6.2581 6.2581 6.7783 6.7783 6.8095 6.8095 6.9093 6.9093 7.1327 7.1327 7.2550 7.2550 7.7959 7.7959 8.0685 8.0685 8.5103 8.5103 8.7307 8.7307 9.0017 9.0017 9.0839 9.0839 10.8224 10.8224 11.1703 11.1703 11.3489 11.3489 12.2278 12.2278 12.6352 12.6352 12.9473 12.9473 13.1421 13.1421 13.5798 13.5798 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 0.0000 0.0000 0.0000 0.0000 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 0.7621-0.0000 ( 11445 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5740 -43.5740 -43.5738 -43.5738 -39.1273 -39.1273 -39.1269 -39.1269 -39.0928 -39.0928 -39.0924 -39.0924 -17.8991 -17.8991 -17.8900 -17.8900 -4.6494 -4.6494 -4.6343 -4.6343 -2.8818 -2.8818 -2.8151 -2.8151 -2.6125 -2.6125 -2.5337 -2.5337 -0.4703 -0.4703 -0.1543 -0.1543 0.5840 0.5840 2.3895 2.3895 5.3883 5.3883 5.6939 5.6939 5.7400 5.7400 5.8645 5.8645 6.0163 6.0163 6.2142 6.2142 6.2778 6.2778 6.3835 6.3835 6.8608 6.8608 6.9319 6.9319 7.0960 7.0960 7.1904 7.1904 7.6306 7.6306 7.8412 7.8412 8.9517 8.9517 9.0715 9.0715 9.2554 9.2554 9.3885 9.3885 9.4087 9.4087 10.0129 10.0129 10.5925 10.5925 11.6774 11.6774 12.5577 12.5577 12.9949 12.9949 13.3934 13.3934 13.5635 13.5635 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 0.0313 0.0313 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 0.7621 0.3930 ( 11455 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5740 -43.5740 -43.5738 -43.5738 -39.1274 -39.1274 -39.1270 -39.1270 -39.0928 -39.0928 -39.0924 -39.0924 -17.8965 -17.8965 -17.8891 -17.8891 -4.6499 -4.6499 -4.6359 -4.6359 -2.8466 -2.8466 -2.7805 -2.7805 -2.6519 -2.6519 -2.5705 -2.5705 -0.3295 -0.3295 -0.0086 -0.0086 0.6236 0.6236 1.8986 1.8986 4.9254 4.9254 5.3793 5.3793 5.8843 5.8843 5.9291 5.9291 5.9981 5.9981 6.2326 6.2326 6.3327 6.3327 6.4790 6.4790 6.8618 6.8618 6.9246 6.9246 7.1221 7.1221 7.2375 7.2375 7.6519 7.6519 7.8045 7.8045 8.5136 8.5136 8.6887 8.6887 8.8196 8.8196 9.0907 9.0907 9.9629 9.9629 11.0840 11.0840 11.2958 11.2958 12.2538 12.2538 12.8552 12.8552 13.1870 13.1870 13.2514 13.2514 13.6472 13.6472 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 0.5603 0.5603 0.0000 0.0000 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 0.7621 0.7859 ( 11429 PWs) bands (ev): -74.7416 -74.7416 -74.7416 -74.7416 -43.5740 -43.5740 -43.5739 -43.5739 -39.1274 -39.1274 -39.1272 -39.1272 -39.0927 -39.0927 -39.0926 -39.0926 -17.8914 -17.8914 -17.8885 -17.8885 -4.6497 -4.6497 -4.6430 -4.6430 -2.7860 -2.7860 -2.7359 -2.7359 -2.6897 -2.6897 -2.6331 -2.6331 0.1258 0.1258 0.3348 0.3348 0.5974 0.5974 0.9409 0.9409 4.4818 4.4818 4.7113 4.7113 5.8507 5.8507 5.9845 5.9845 6.2271 6.2271 6.2506 6.2506 6.6091 6.6091 6.7404 6.7404 6.8837 6.8837 6.9713 6.9713 7.1428 7.1428 7.2345 7.2345 7.5738 7.5738 7.9043 7.9043 8.0418 8.0418 8.1436 8.1436 8.3537 8.3537 8.4531 8.4531 11.1817 11.1817 11.5246 11.5246 12.6793 12.6793 13.2835 13.2835 13.4821 13.4821 13.7406 13.7406 13.9420 13.9420 14.0156 14.0156 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 0.0000 0.0000 0.0000 0.0000 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 1.1693-0.0000 ( 11476 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5740 -43.5740 -43.5738 -43.5738 -39.1273 -39.1273 -39.1269 -39.1269 -39.0928 -39.0928 -39.0924 -39.0924 -17.8989 -17.8989 -17.8902 -17.8902 -4.6458 -4.6458 -4.6376 -4.6376 -2.9008 -2.9008 -2.7900 -2.7900 -2.5992 -2.5992 -2.5557 -2.5557 -0.4844 -0.4844 -0.1363 -0.1363 0.5871 0.5871 2.4124 2.4124 5.4378 5.4378 5.5871 5.5871 5.7561 5.7561 5.7880 5.7880 5.8802 5.8802 6.2158 6.2158 6.3650 6.3650 6.5548 6.5548 6.7158 6.7158 6.8940 6.8940 7.0468 7.0468 7.1929 7.1929 7.6260 7.6260 7.9039 7.9039 8.7374 8.7374 8.9951 8.9951 9.2600 9.2600 9.7183 9.7183 10.0892 10.0892 10.3578 10.3578 10.5504 10.5504 11.3805 11.3805 12.0966 12.0966 12.2141 12.2141 12.9560 12.9560 13.0751 13.0751 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 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 k = 0.2000 1.1693 0.3930 ( 11433 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5740 -43.5740 -43.5738 -43.5738 -39.1274 -39.1274 -39.1270 -39.1270 -39.0928 -39.0928 -39.0924 -39.0924 -17.8963 -17.8963 -17.8893 -17.8893 -4.6470 -4.6470 -4.6389 -4.6389 -2.8603 -2.8603 -2.7663 -2.7663 -2.6393 -2.6393 -2.5846 -2.5846 -0.3355 -0.3355 -0.0040 -0.0040 0.6320 0.6320 1.9139 1.9139 4.8633 4.8633 5.3707 5.3707 5.8270 5.8270 5.9877 5.9877 6.0240 6.0240 6.0687 6.0687 6.3642 6.3642 6.6063 6.6063 6.7612 6.7612 6.9315 6.9315 7.0771 7.0771 7.3436 7.3436 7.6649 7.6649 7.8078 7.8078 8.2613 8.2613 8.8014 8.8014 9.0622 9.0622 9.3112 9.3112 9.9806 9.9806 11.0198 11.0198 11.7608 11.7608 11.9765 11.9765 12.3072 12.3072 12.6465 12.6465 13.3852 13.3852 13.4153 13.4153 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 0.2581 0.2581 0.0000 0.0000 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 1.1693 0.7859 ( 11425 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5740 -43.5740 -43.5739 -43.5739 -39.1274 -39.1274 -39.1273 -39.1273 -39.0927 -39.0927 -39.0926 -39.0926 -17.8913 -17.8913 -17.8886 -17.8886 -4.6489 -4.6489 -4.6443 -4.6443 -2.7899 -2.7899 -2.7515 -2.7515 -2.6675 -2.6675 -2.6351 -2.6351 0.1272 0.1272 0.3207 0.3207 0.6164 0.6164 0.9523 0.9523 4.3883 4.3883 4.6684 4.6684 5.9233 5.9233 5.9854 5.9854 6.2233 6.2233 6.2532 6.2532 6.6631 6.6631 6.7155 6.7155 6.9199 6.9199 6.9697 6.9697 7.1241 7.1241 7.3396 7.3396 7.5810 7.5810 7.7803 7.7803 8.0338 8.0338 8.1261 8.1261 8.4072 8.4072 8.5274 8.5274 11.1361 11.1361 11.7697 11.7697 12.6626 12.6626 12.9796 12.9796 13.3389 13.3389 13.4431 13.4431 13.5720 13.5720 13.7552 13.7552 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4598 0.0000 ( 11451 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5742 -43.5742 -43.5735 -43.5735 -39.1276 -39.1276 -39.1265 -39.1265 -39.0930 -39.0930 -39.0919 -39.0919 -17.9024 -17.9024 -17.8934 -17.8934 -4.6400 -4.6400 -4.6004 -4.6004 -2.8529 -2.8529 -2.7445 -2.7445 -2.5804 -2.5804 -2.5573 -2.5573 -0.8105 -0.8105 -0.4590 -0.4590 1.2837 1.2837 2.2424 2.2424 5.1048 5.1048 5.1813 5.1813 5.5042 5.5042 5.8238 5.8238 6.1341 6.1341 6.2494 6.2494 6.4895 6.4895 6.5878 6.5878 6.9349 6.9349 7.0501 7.0501 7.1408 7.1408 7.2160 7.2160 7.9949 7.9949 8.4761 8.4761 8.5388 8.5388 8.9860 8.9860 9.2784 9.2784 10.1912 10.1912 10.5631 10.5631 10.7442 10.7442 11.1632 11.1632 11.6883 11.6883 11.9655 11.9655 12.1526 12.1526 12.2029 12.2029 12.6985 12.6985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4598 0.3930 ( 11450 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5741 -43.5741 -43.5736 -43.5736 -39.1276 -39.1276 -39.1267 -39.1267 -39.0929 -39.0929 -39.0920 -39.0920 -17.8998 -17.8998 -17.8925 -17.8925 -4.6419 -4.6419 -4.6107 -4.6107 -2.8248 -2.8248 -2.7404 -2.7404 -2.6249 -2.6249 -2.5854 -2.5854 -0.5919 -0.5919 -0.3050 -0.3050 1.1275 1.1275 1.8946 1.8946 4.7677 4.7677 5.5184 5.5184 5.6518 5.6518 5.7355 5.7355 5.8964 5.8964 6.1401 6.1401 6.3301 6.3301 6.7101 6.7101 6.8217 6.8217 6.9472 6.9472 7.2628 7.2628 7.4425 7.4425 7.8171 7.8171 8.2298 8.2298 8.8258 8.8258 9.1373 9.1373 9.5389 9.5389 9.8972 9.8972 10.0065 10.0065 10.2234 10.2234 11.2194 11.2194 12.0426 12.0426 12.3314 12.3314 12.5604 12.5604 13.0003 13.0003 13.2656 13.2656 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 0.9938 0.9938 0.0491 0.0491 0.0000 0.0000 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 = 0.2000-0.4598 0.7859 ( 11442 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5740 -43.5740 -43.5738 -43.5738 -39.1275 -39.1275 -39.1271 -39.1271 -39.0927 -39.0927 -39.0923 -39.0923 -17.8945 -17.8945 -17.8917 -17.8917 -4.6438 -4.6438 -4.6320 -4.6320 -2.7942 -2.7942 -2.7665 -2.7665 -2.6433 -2.6433 -2.6166 -2.6166 -0.0322 -0.0322 0.1799 0.1799 0.6302 0.6302 1.0286 1.0286 4.8606 4.8606 5.2586 5.2586 5.7831 5.7831 5.8420 5.8420 5.9908 5.9908 6.0645 6.0645 6.4359 6.4359 6.7578 6.7578 6.8481 6.8481 6.9273 6.9273 7.1431 7.1431 7.4019 7.4019 7.7054 7.7054 7.9628 7.9628 8.4824 8.4824 8.5513 8.5513 8.9035 8.9035 9.1933 9.1933 11.0240 11.0240 11.2668 11.2668 11.6630 11.6630 12.0446 12.0446 12.8535 12.8535 12.9071 12.9071 12.9779 12.9779 13.4025 13.4025 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0525-0.0000 ( 11435 PWs) bands (ev): -74.7416 -74.7416 -74.7414 -74.7414 -43.5742 -43.5742 -43.5734 -43.5734 -39.1277 -39.1277 -39.1264 -39.1264 -39.0930 -39.0930 -39.0917 -39.0917 -17.9049 -17.9049 -17.8952 -17.8952 -4.6458 -4.6458 -4.5713 -4.5713 -2.8985 -2.8985 -2.6360 -2.6360 -2.5449 -2.5449 -2.5306 -2.5306 -1.1567 -1.1567 -0.4180 -0.4180 1.5794 1.5794 2.1137 2.1137 4.9887 4.9887 5.0959 5.0959 5.3153 5.3153 5.7848 5.7848 6.2117 6.2117 6.3311 6.3311 6.5793 6.5793 6.6902 6.6902 6.7826 6.7826 7.0438 7.0438 7.2304 7.2304 7.7637 7.7637 8.2530 8.2530 8.4044 8.4044 8.4755 8.4755 8.5082 8.5082 9.9223 9.9223 10.4842 10.4842 10.8000 10.8000 11.0773 11.0773 11.2860 11.2860 11.6751 11.6751 12.0293 12.0293 12.5024 12.5024 12.6156 12.6156 12.6546 12.6546 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 0.9618 0.9618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0525 0.3930 ( 11445 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5742 -43.5742 -43.5735 -43.5735 -39.1277 -39.1277 -39.1266 -39.1266 -39.0929 -39.0929 -39.0919 -39.0919 -17.9021 -17.9021 -17.8942 -17.8942 -4.6458 -4.6458 -4.5888 -4.5888 -2.8683 -2.8683 -2.6767 -2.6767 -2.5882 -2.5882 -2.5634 -2.5634 -0.8710 -0.8710 -0.2703 -0.2703 1.2866 1.2866 1.8700 1.8700 5.0095 5.0095 5.1683 5.1683 5.4962 5.4962 5.7592 5.7592 5.9163 5.9163 6.2149 6.2149 6.3107 6.3107 6.6910 6.6910 6.7670 6.7670 7.0406 7.0406 7.4031 7.4031 7.8486 7.8486 7.9614 7.9614 8.4395 8.4395 8.7781 8.7781 9.1734 9.1734 9.5855 9.5855 10.2032 10.2032 10.4382 10.4382 10.6972 10.6972 11.2973 11.2973 11.5264 11.5264 11.8580 11.8580 11.9225 11.9225 12.4781 12.4781 12.6943 12.6943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0525 0.7859 ( 11456 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5740 -43.5740 -43.5738 -43.5738 -39.1275 -39.1275 -39.1270 -39.1270 -39.0926 -39.0926 -39.0922 -39.0922 -17.8966 -17.8966 -17.8936 -17.8936 -4.6432 -4.6432 -4.6235 -4.6235 -2.8235 -2.8235 -2.7746 -2.7746 -2.6117 -2.6117 -2.5847 -2.5847 -0.2029 -0.2029 0.2110 0.2110 0.5939 0.5939 1.0821 1.0821 5.3351 5.3351 5.4496 5.4496 5.6694 5.6694 5.8619 5.8619 5.8646 5.8646 5.9845 5.9845 6.2277 6.2277 6.7920 6.7920 6.8187 6.8187 6.9334 6.9334 7.0537 7.0537 7.3274 7.3274 8.1016 8.1016 8.3121 8.3121 8.4521 8.4521 8.8960 8.8960 9.8360 9.8360 9.8814 9.8814 10.2583 10.2583 10.4846 10.4846 10.9741 10.9741 11.5954 11.5954 12.3871 12.3871 12.5904 12.5904 12.6790 12.6790 12.9977 12.9977 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 0.9999 0.9999 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 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 0.7096-0.0000 ( 11441 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5740 -43.5740 -43.5738 -43.5738 -39.1273 -39.1273 -39.1269 -39.1269 -39.0928 -39.0928 -39.0924 -39.0924 -17.8990 -17.8990 -17.8901 -17.8901 -4.6482 -4.6482 -4.6354 -4.6354 -2.8898 -2.8898 -2.8055 -2.8055 -2.6059 -2.6059 -2.5428 -2.5428 -0.4758 -0.4758 -0.1473 -0.1473 0.5852 0.5852 2.3982 2.3982 5.4054 5.4054 5.6504 5.6504 5.7555 5.7555 5.8353 5.8353 5.9340 5.9340 6.2190 6.2190 6.3331 6.3331 6.4385 6.4385 6.8139 6.8139 6.9307 6.9307 7.1231 7.1231 7.1637 7.1637 7.4942 7.4942 8.0101 8.0101 8.8520 8.8520 8.9631 8.9631 9.1584 9.1584 9.5404 9.5404 9.7777 9.7777 10.1405 10.1405 10.6064 10.6064 11.5208 11.5208 12.4487 12.4487 12.5317 12.5317 13.1027 13.1027 13.4246 13.4246 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 0.0000 0.0000 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 0.7096 0.3930 ( 11453 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5740 -43.5740 -43.5738 -43.5738 -39.1274 -39.1274 -39.1270 -39.1270 -39.0928 -39.0928 -39.0924 -39.0924 -17.8964 -17.8964 -17.8892 -17.8892 -4.6490 -4.6490 -4.6369 -4.6369 -2.8520 -2.8520 -2.7754 -2.7754 -2.6465 -2.6465 -2.5759 -2.5759 -0.3318 -0.3318 -0.0068 -0.0068 0.6268 0.6268 1.9044 1.9044 4.9023 4.9023 5.3746 5.3746 5.8699 5.8699 5.9431 5.9431 6.0082 6.0082 6.1441 6.1441 6.3393 6.3393 6.5703 6.5703 6.7874 6.7874 6.9769 6.9769 7.0973 7.0973 7.2641 7.2641 7.6171 7.6171 7.8617 7.8617 8.3728 8.3728 8.7037 8.7037 8.8965 8.8965 9.2659 9.2659 9.9495 9.9495 11.0204 11.0204 11.4799 11.4799 12.0901 12.0901 12.7526 12.7526 12.9310 12.9310 13.3860 13.3860 13.5119 13.5119 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 0.7731 0.7731 0.0000 0.0000 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 0.7096 0.7859 ( 11431 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5740 -43.5740 -43.5739 -43.5739 -39.1274 -39.1274 -39.1273 -39.1273 -39.0927 -39.0927 -39.0926 -39.0926 -17.8913 -17.8913 -17.8886 -17.8886 -4.6494 -4.6494 -4.6435 -4.6435 -2.7871 -2.7871 -2.7439 -2.7439 -2.6797 -2.6797 -2.6338 -2.6338 0.1264 0.1264 0.3293 0.3293 0.6047 0.6047 0.9452 0.9452 4.4456 4.4456 4.6943 4.6943 5.8793 5.8793 5.9838 5.9838 6.2258 6.2258 6.2534 6.2534 6.6158 6.6158 6.7322 6.7322 6.8990 6.8990 7.0096 7.0096 7.1263 7.1263 7.2530 7.2530 7.5648 7.5648 7.8990 7.8990 7.9941 7.9941 8.1354 8.1354 8.3722 8.3722 8.5043 8.5043 11.1593 11.1593 11.6146 11.6146 12.6615 12.6615 13.1456 13.1456 13.3738 13.3738 13.6014 13.6014 13.8299 13.8299 13.9844 13.9844 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 0.0000 0.0000 0.0000 0.0000 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 1.1169-0.0000 ( 11476 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5740 -43.5740 -43.5738 -43.5738 -39.1273 -39.1273 -39.1269 -39.1269 -39.0928 -39.0928 -39.0924 -39.0924 -17.8989 -17.8989 -17.8902 -17.8902 -4.6458 -4.6458 -4.6376 -4.6376 -2.9008 -2.9008 -2.7900 -2.7900 -2.5992 -2.5992 -2.5557 -2.5557 -0.4844 -0.4844 -0.1363 -0.1363 0.5871 0.5871 2.4124 2.4124 5.4378 5.4378 5.5871 5.5871 5.7561 5.7561 5.7880 5.7880 5.8802 5.8802 6.2158 6.2158 6.3650 6.3650 6.5548 6.5548 6.7158 6.7158 6.8940 6.8940 7.0468 7.0468 7.1929 7.1929 7.6260 7.6260 7.9039 7.9039 8.7374 8.7374 8.9951 8.9951 9.2600 9.2600 9.7183 9.7183 10.0892 10.0892 10.3578 10.3578 10.5504 10.5504 11.3805 11.3805 12.0966 12.0966 12.2141 12.2141 12.9560 12.9560 13.0751 13.0751 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 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 k = 0.4000 1.1169 0.3930 ( 11433 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5740 -43.5740 -43.5738 -43.5738 -39.1274 -39.1274 -39.1270 -39.1270 -39.0928 -39.0928 -39.0924 -39.0924 -17.8963 -17.8963 -17.8893 -17.8893 -4.6470 -4.6470 -4.6389 -4.6389 -2.8603 -2.8603 -2.7663 -2.7663 -2.6393 -2.6393 -2.5846 -2.5846 -0.3355 -0.3355 -0.0040 -0.0040 0.6320 0.6320 1.9139 1.9139 4.8633 4.8633 5.3707 5.3707 5.8270 5.8270 5.9877 5.9877 6.0240 6.0240 6.0687 6.0687 6.3642 6.3642 6.6063 6.6063 6.7612 6.7612 6.9315 6.9315 7.0771 7.0771 7.3436 7.3436 7.6649 7.6649 7.8078 7.8078 8.2613 8.2613 8.8014 8.8014 9.0622 9.0622 9.3112 9.3112 9.9806 9.9806 11.0198 11.0198 11.7608 11.7608 11.9765 11.9765 12.3072 12.3072 12.6465 12.6465 13.3852 13.3852 13.4153 13.4153 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 0.2581 0.2581 0.0000 0.0000 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 1.1169 0.7859 ( 11425 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5740 -43.5740 -43.5739 -43.5739 -39.1274 -39.1274 -39.1273 -39.1273 -39.0927 -39.0927 -39.0926 -39.0926 -17.8913 -17.8913 -17.8886 -17.8886 -4.6489 -4.6489 -4.6443 -4.6443 -2.7899 -2.7899 -2.7515 -2.7515 -2.6675 -2.6675 -2.6351 -2.6351 0.1272 0.1272 0.3207 0.3207 0.6164 0.6164 0.9523 0.9523 4.3883 4.3883 4.6684 4.6684 5.9233 5.9233 5.9854 5.9854 6.2233 6.2233 6.2532 6.2532 6.6631 6.6631 6.7155 6.7155 6.9199 6.9199 6.9697 6.9697 7.1241 7.1241 7.3396 7.3396 7.5810 7.5810 7.7803 7.7803 8.0338 8.0338 8.1261 8.1261 8.4072 8.4072 8.5274 8.5274 11.1361 11.1361 11.7697 11.7697 12.6626 12.6626 12.9796 12.9796 13.3389 13.3389 13.4431 13.4431 13.5720 13.5720 13.7552 13.7552 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 0.0000 0.0000 0.0000 0.0000 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 1.5241-0.0000 ( 11438 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5742 -43.5742 -43.5735 -43.5735 -39.1276 -39.1276 -39.1265 -39.1265 -39.0930 -39.0930 -39.0919 -39.0919 -17.9022 -17.9022 -17.8937 -17.8937 -4.6289 -4.6289 -4.6113 -4.6113 -2.8275 -2.8275 -2.7702 -2.7702 -2.5833 -2.5833 -2.5642 -2.5642 -0.6642 -0.6642 -0.6029 -0.6029 1.2834 1.2834 2.2699 2.2699 5.0911 5.0911 5.1766 5.1766 5.4859 5.4859 5.8309 5.8309 6.0828 6.0828 6.2550 6.2550 6.4899 6.4899 6.6385 6.6385 6.9024 6.9024 7.0197 7.0197 7.1222 7.1222 7.1598 7.1598 8.1214 8.1214 8.3969 8.3969 8.5692 8.5692 9.0857 9.0857 9.1151 9.1151 10.5233 10.5233 10.7492 10.7492 11.0991 11.0991 11.4096 11.4096 11.4408 11.4408 11.5689 11.5689 11.9244 11.9244 11.9885 11.9885 12.1923 12.1923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.5241 0.3930 ( 11441 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5741 -43.5741 -43.5736 -43.5736 -39.1276 -39.1276 -39.1267 -39.1267 -39.0929 -39.0929 -39.0920 -39.0920 -17.8996 -17.8996 -17.8926 -17.8926 -4.6340 -4.6340 -4.6189 -4.6189 -2.8090 -2.8090 -2.7599 -2.7599 -2.6227 -2.6227 -2.5880 -2.5880 -0.4824 -0.4824 -0.4151 -0.4151 1.1278 1.1278 1.9084 1.9084 4.7578 4.7578 5.5783 5.5783 5.5936 5.5936 5.6500 5.6500 5.8988 5.8988 6.1983 6.1983 6.3771 6.3771 6.7339 6.7339 6.8302 6.8302 6.8939 6.8939 7.2558 7.2558 7.3605 7.3605 7.7276 7.7276 8.4172 8.4172 8.6930 8.6930 9.2970 9.2970 9.5768 9.5768 9.9275 9.9275 10.0171 10.0171 10.1950 10.1950 11.4540 11.4540 11.8879 11.8879 12.1583 12.1583 12.5619 12.5619 12.9515 12.9515 13.2568 13.2568 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 0.9449 0.9449 0.0232 0.0232 0.0000 0.0000 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 1.5241 0.7859 ( 11443 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5740 -43.5740 -43.5738 -43.5738 -39.1275 -39.1275 -39.1271 -39.1271 -39.0927 -39.0927 -39.0923 -39.0923 -17.8945 -17.8945 -17.8918 -17.8918 -4.6419 -4.6419 -4.6347 -4.6347 -2.7973 -2.7973 -2.7776 -2.7776 -2.6304 -2.6304 -2.6126 -2.6126 -0.0101 -0.0101 0.1554 0.1554 0.6289 0.6289 1.0332 1.0332 4.8328 4.8328 5.2025 5.2025 5.7792 5.7792 5.8586 5.8586 5.9761 5.9761 6.0823 6.0823 6.5434 6.5434 6.7536 6.7536 6.8716 6.8716 6.9234 6.9234 7.1821 7.1821 7.4936 7.4936 7.6702 7.6702 7.8136 7.8136 8.4653 8.4653 8.5005 8.5005 8.8244 8.8244 9.2738 9.2738 10.9777 10.9777 11.5609 11.5609 11.8082 11.8082 11.9865 11.9865 12.7174 12.7174 12.9454 12.9454 13.2528 13.2528 13.2973 13.2973 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1050 0.0000 ( 11425 PWs) bands (ev): -74.7416 -74.7416 -74.7414 -74.7414 -43.5742 -43.5742 -43.5734 -43.5734 -39.1277 -39.1277 -39.1264 -39.1264 -39.0930 -39.0930 -39.0917 -39.0917 -17.9044 -17.9044 -17.8956 -17.8956 -4.6269 -4.6269 -4.5901 -4.5901 -2.8338 -2.8338 -2.7357 -2.7357 -2.5416 -2.5416 -2.5372 -2.5372 -0.9240 -0.9240 -0.6421 -0.6421 1.5798 1.5798 2.1724 2.1724 4.9956 4.9956 5.0982 5.0982 5.3256 5.3256 5.7849 5.7849 6.1540 6.1540 6.2146 6.2146 6.6003 6.6003 6.6892 6.6892 6.9086 6.9086 7.0017 7.0017 7.0801 7.0801 7.7008 7.7008 8.3427 8.3427 8.3869 8.3869 8.5059 8.5059 8.5570 8.5570 10.2880 10.2880 10.4889 10.4889 10.7874 10.7874 10.8636 10.8636 11.5114 11.5114 11.6712 11.6712 11.9428 11.9428 12.2295 12.2295 12.3402 12.3402 12.8425 12.8425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1050 0.3930 ( 11457 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5742 -43.5742 -43.5735 -43.5735 -39.1277 -39.1277 -39.1266 -39.1266 -39.0929 -39.0929 -39.0919 -39.0919 -17.9017 -17.9017 -17.8946 -17.8946 -4.6322 -4.6322 -4.6032 -4.6032 -2.8231 -2.8231 -2.7490 -2.7490 -2.5795 -2.5795 -2.5601 -2.5601 -0.7028 -0.7028 -0.4435 -0.4435 1.2875 1.2875 1.8945 1.8945 5.0971 5.0971 5.1787 5.1787 5.5029 5.5029 5.6090 5.6090 5.9114 5.9114 6.2190 6.2190 6.3400 6.3400 6.7537 6.7537 6.8042 6.8042 7.0079 7.0079 7.2870 7.2870 7.7026 7.7026 7.7847 7.7847 8.7187 8.7187 9.0330 9.0330 9.3106 9.3106 9.6485 9.6485 9.8145 9.8145 10.0102 10.0102 10.9285 10.9285 11.3091 11.3091 11.5735 11.5735 12.0922 12.0922 12.2174 12.2174 12.6164 12.6164 12.8401 12.8401 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 0.0380 0.0380 0.0000 0.0000 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 = 0.4000-0.1050 0.7859 ( 11451 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5740 -43.5740 -43.5738 -43.5738 -39.1275 -39.1275 -39.1270 -39.1270 -39.0926 -39.0926 -39.0922 -39.0922 -17.8965 -17.8965 -17.8938 -17.8938 -4.6396 -4.6396 -4.6290 -4.6290 -2.8221 -2.8221 -2.8007 -2.8007 -2.5888 -2.5888 -2.5747 -2.5747 -0.1625 -0.1625 0.1474 0.1474 0.6027 0.6027 1.0844 1.0844 5.3714 5.3714 5.4387 5.4387 5.5608 5.5608 5.7981 5.7981 5.8567 5.8567 6.0373 6.0373 6.3994 6.3994 6.7448 6.7448 6.8658 6.8658 6.9434 6.9434 7.1126 7.1126 7.5138 7.5138 7.9620 7.9620 8.0446 8.0446 8.6279 8.6279 8.6752 8.6752 9.4899 9.4899 9.7355 9.7355 10.3570 10.3570 10.4830 10.4830 11.4465 11.4465 11.8597 11.8597 12.4642 12.4642 12.7231 12.7231 13.2045 13.2045 13.2799 13.2799 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 0.0000 0.0000 0.0000 0.0000 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 0.3023-0.0000 ( 11451 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5742 -43.5742 -43.5735 -43.5735 -39.1276 -39.1276 -39.1265 -39.1265 -39.0930 -39.0930 -39.0919 -39.0919 -17.9024 -17.9024 -17.8934 -17.8934 -4.6400 -4.6400 -4.6004 -4.6004 -2.8529 -2.8529 -2.7445 -2.7445 -2.5804 -2.5804 -2.5573 -2.5573 -0.8105 -0.8105 -0.4590 -0.4590 1.2837 1.2837 2.2424 2.2424 5.1048 5.1048 5.1813 5.1813 5.5042 5.5042 5.8238 5.8238 6.1341 6.1341 6.2494 6.2494 6.4895 6.4895 6.5878 6.5878 6.9349 6.9349 7.0501 7.0501 7.1408 7.1408 7.2160 7.2160 7.9949 7.9949 8.4761 8.4761 8.5388 8.5388 8.9860 8.9860 9.2784 9.2784 10.1912 10.1912 10.5631 10.5631 10.7442 10.7442 11.1632 11.1632 11.6883 11.6883 11.9655 11.9655 12.1526 12.1526 12.2029 12.2029 12.6985 12.6985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3023 0.3930 ( 11450 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5741 -43.5741 -43.5736 -43.5736 -39.1276 -39.1276 -39.1267 -39.1267 -39.0929 -39.0929 -39.0920 -39.0920 -17.8998 -17.8998 -17.8925 -17.8925 -4.6419 -4.6419 -4.6107 -4.6107 -2.8248 -2.8248 -2.7404 -2.7404 -2.6249 -2.6249 -2.5854 -2.5854 -0.5919 -0.5919 -0.3050 -0.3050 1.1275 1.1275 1.8946 1.8946 4.7677 4.7677 5.5184 5.5184 5.6518 5.6518 5.7355 5.7355 5.8964 5.8964 6.1401 6.1401 6.3301 6.3301 6.7101 6.7101 6.8217 6.8217 6.9472 6.9472 7.2628 7.2628 7.4425 7.4425 7.8171 7.8171 8.2298 8.2298 8.8258 8.8258 9.1373 9.1373 9.5389 9.5389 9.8972 9.8972 10.0065 10.0065 10.2234 10.2234 11.2194 11.2194 12.0426 12.0426 12.3314 12.3314 12.5604 12.5604 13.0003 13.0003 13.2656 13.2656 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 0.9938 0.9938 0.0491 0.0491 0.0000 0.0000 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 0.3023 0.7859 ( 11442 PWs) bands (ev): -74.7416 -74.7416 -74.7415 -74.7415 -43.5740 -43.5740 -43.5738 -43.5738 -39.1275 -39.1275 -39.1271 -39.1271 -39.0927 -39.0927 -39.0923 -39.0923 -17.8945 -17.8945 -17.8917 -17.8917 -4.6438 -4.6438 -4.6320 -4.6320 -2.7942 -2.7942 -2.7665 -2.7665 -2.6433 -2.6433 -2.6166 -2.6166 -0.0322 -0.0322 0.1799 0.1799 0.6302 0.6302 1.0286 1.0286 4.8606 4.8606 5.2586 5.2586 5.7831 5.7831 5.8420 5.8420 5.9908 5.9908 6.0645 6.0645 6.4359 6.4359 6.7578 6.7578 6.8481 6.8481 6.9273 6.9273 7.1431 7.1431 7.4019 7.4019 7.7054 7.7054 7.9628 7.9628 8.4824 8.4824 8.5513 8.5513 8.9035 8.9035 9.1933 9.1933 11.0240 11.0240 11.2668 11.2668 11.6630 11.6630 12.0446 12.0446 12.8535 12.8535 12.9071 12.9071 12.9779 12.9779 13.4025 13.4025 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 0.0000 0.0000 0.0000 0.0000 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 9.9662 ev ! total energy = -724.66318778 Ry Harris-Foulkes estimate = -724.66318778 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -449.45465226 Ry hartree contribution = 255.17259896 Ry xc contribution = -151.72021168 Ry ewald contribution = -378.66055935 Ry smearing contrib. (-TS) = -0.00036346 Ry convergence has been achieved in 14 iterations Writing output data file BaSb2Pd.save init_run : 6.84s CPU 7.11s WALL ( 1 calls) electrons : 265.11s CPU 270.92s WALL ( 1 calls) Called by init_run: wfcinit : 5.24s CPU 5.35s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 221.62s CPU 223.83s WALL ( 14 calls) sum_band : 39.87s CPU 41.82s WALL ( 14 calls) v_of_rho : 0.23s CPU 0.22s WALL ( 15 calls) v_h : 0.04s CPU 0.02s WALL ( 15 calls) v_xc : 0.19s CPU 0.21s WALL ( 15 calls) newd : 3.25s CPU 4.92s WALL ( 15 calls) mix_rho : 0.14s CPU 0.14s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.54s WALL ( 1131 calls) cegterg : 214.62s CPU 216.40s WALL ( 546 calls) Called by sum_band: sum_band:bec : 5.06s CPU 5.07s WALL ( 546 calls) addusdens : 1.85s CPU 3.42s WALL ( 14 calls) Called by *egterg: h_psi : 157.47s CPU 159.15s WALL ( 2253 calls) s_psi : 8.45s CPU 8.31s WALL ( 2253 calls) g_psi : 0.13s CPU 0.15s WALL ( 1668 calls) cdiaghg : 37.66s CPU 37.68s WALL ( 2214 calls) cegterg:over : 6.29s CPU 6.36s WALL ( 1668 calls) cegterg:upda : 4.24s CPU 4.29s WALL ( 1668 calls) cegterg:last : 1.61s CPU 1.63s WALL ( 546 calls) cdiaghg:chol : 1.64s CPU 1.70s WALL ( 2214 calls) cdiaghg:inve : 1.14s CPU 1.15s WALL ( 2214 calls) cdiaghg:para : 2.24s CPU 2.32s WALL ( 4428 calls) Called by h_psi: h_psi:vloc : 140.04s CPU 141.66s WALL ( 2253 calls) h_psi:vnl : 17.20s CPU 17.21s WALL ( 2253 calls) add_vuspsi : 9.02s CPU 9.07s WALL ( 2253 calls) General routines calbec : 11.25s CPU 11.25s WALL ( 2799 calls) fft : 0.54s CPU 0.58s WALL ( 449 calls) ffts : 0.04s CPU 0.06s WALL ( 116 calls) fftw : 157.66s CPU 159.46s WALL ( 615308 calls) interpolate : 0.17s CPU 0.19s WALL ( 116 calls) Parallel routines fft_scatter : 71.98s CPU 73.62s WALL ( 615873 calls) PWSCF : 4m42.85s CPU 5m 3.06s WALL This run was terminated on: 22:45:26 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=