Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:37 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 73 20 2743 2647 384 Max 75 74 21 2747 2671 387 Sum 5389 5263 1453 197663 191493 27753 bravais-lattice index = 14 lattice parameter (alat) = 14.4267 a.u. unit-cell volume = 1980.2745 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 5 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 14.426706 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.558917 celldm(5)= -0.558917 celldm(6)= 0.117835 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.117835 0.993033 0.000000 ) a(3) = ( -0.558917 -0.496517 0.664141 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.118661 0.752853 ) b(2) = ( 0.000000 1.007016 0.752853 ) b(3) = ( 0.000000 0.000000 1.505705 ) PseudoPot. # 1 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 5 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) Br 7.00 79.90400 Br( 1.00) Ni 10.00 58.69340 Ni( 1.00) C 4.00 12.01070 C( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.3011411), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.6022821), wk = 0.0250000 k( 4) = ( 0.0000000 0.2517539 0.1882132), wk = 0.0250000 k( 5) = ( 0.0000000 0.2517539 0.4893542), wk = 0.0250000 k( 6) = ( 0.0000000 0.2517539 0.7904953), wk = 0.0250000 k( 7) = ( 0.0000000 0.2517539 -0.4140689), wk = 0.0250000 k( 8) = ( 0.0000000 0.2517539 -0.1129279), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5035078 -0.3764263), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5035078 -0.0752853), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5035078 0.2258558), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0296653 0.1882132), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0296653 0.4893542), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0296653 0.7904953), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0296653 -0.4140689), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0296653 -0.1129279), wk = 0.0250000 k( 17) = ( 0.2500000 0.2220886 0.3764263), wk = 0.0250000 k( 18) = ( 0.2500000 0.2220886 0.6775674), wk = 0.0250000 k( 19) = ( 0.2500000 0.2220886 0.9787084), wk = 0.0250000 k( 20) = ( 0.2500000 0.2220886 -0.2258558), wk = 0.0250000 k( 21) = ( 0.2500000 0.2220886 0.0752853), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5331731 -0.1882132), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5331731 0.1129279), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5331731 0.4140689), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5331731 -0.7904953), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5331731 -0.4893542), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2814192 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2814192 0.3011411), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2814192 0.6022821), wk = 0.0500000 k( 30) = ( -0.5000000 0.0593306 -0.3764263), wk = 0.0125000 k( 31) = ( -0.5000000 0.0593306 -0.0752853), wk = 0.0250000 k( 32) = ( -0.5000000 0.0593306 0.2258558), wk = 0.0250000 k( 33) = ( -0.5000000 0.3110845 -0.1882132), wk = 0.0250000 k( 34) = ( -0.5000000 0.3110845 0.1129279), wk = 0.0250000 k( 35) = ( -0.5000000 0.3110845 0.4140689), wk = 0.0250000 k( 36) = ( -0.5000000 0.3110845 -0.7904953), wk = 0.0250000 k( 37) = ( -0.5000000 0.3110845 -0.4893542), wk = 0.0250000 k( 38) = ( -0.5000000 -0.4441772 -0.7528526), wk = 0.0125000 k( 39) = ( -0.5000000 -0.4441772 -0.4517116), wk = 0.0250000 k( 40) = ( -0.5000000 -0.4441772 -0.1505705), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 30) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0125000 k( 31) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 33) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 38) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 39) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 197663 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 191493 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.09 Mb ( 676, 106) NL pseudopotentials 1.71 Mb ( 338, 332) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 2744) G-vector shells 0.01 Mb ( 1252) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.37 Mb ( 676, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 1.07 Mb ( 332, 2, 106) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 87.92288, renormalised to 88.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 22.5 secs per-process dynamical memory: 201.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 63.4 secs total energy = -470.60599553 Ry Harris-Foulkes estimate = -471.99896734 Ry estimated scf accuracy < 1.92275379 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-03, avg # of iterations = 6.2 total cpu time spent up to now is 120.0 secs total energy = -467.24596917 Ry Harris-Foulkes estimate = -474.04312499 Ry estimated scf accuracy < 49.58112566 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-03, avg # of iterations = 4.0 total cpu time spent up to now is 175.8 secs total energy = -470.82099867 Ry Harris-Foulkes estimate = -472.01355407 Ry estimated scf accuracy < 6.30684637 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-03, avg # of iterations = 2.0 total cpu time spent up to now is 214.6 secs total energy = -471.23152467 Ry Harris-Foulkes estimate = -471.88528200 Ry estimated scf accuracy < 2.53956043 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-03, avg # of iterations = 2.0 total cpu time spent up to now is 250.5 secs total energy = -471.42031643 Ry Harris-Foulkes estimate = -471.47108157 Ry estimated scf accuracy < 0.21565822 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 5.3 total cpu time spent up to now is 293.0 secs total energy = -471.42119119 Ry Harris-Foulkes estimate = -471.44924356 Ry estimated scf accuracy < 0.15010802 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 1.9 total cpu time spent up to now is 326.8 secs total energy = -471.42105164 Ry Harris-Foulkes estimate = -471.43626239 Ry estimated scf accuracy < 0.04675469 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.31E-05, avg # of iterations = 3.2 total cpu time spent up to now is 363.0 secs total energy = -471.42544740 Ry Harris-Foulkes estimate = -471.42926463 Ry estimated scf accuracy < 0.02403723 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-05, avg # of iterations = 5.5 total cpu time spent up to now is 401.9 secs total energy = -471.42730422 Ry Harris-Foulkes estimate = -471.42813675 Ry estimated scf accuracy < 0.00353635 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-06, avg # of iterations = 6.9 total cpu time spent up to now is 444.3 secs total energy = -471.42742039 Ry Harris-Foulkes estimate = -471.42775025 Ry estimated scf accuracy < 0.00106660 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 2.7 total cpu time spent up to now is 480.0 secs total energy = -471.42758231 Ry Harris-Foulkes estimate = -471.42759827 Ry estimated scf accuracy < 0.00004258 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-08, avg # of iterations = 3.7 total cpu time spent up to now is 525.2 secs total energy = -471.42759387 Ry Harris-Foulkes estimate = -471.42759629 Ry estimated scf accuracy < 0.00000952 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 2.5 total cpu time spent up to now is 563.9 secs total energy = -471.42759530 Ry Harris-Foulkes estimate = -471.42759607 Ry estimated scf accuracy < 0.00000294 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-09, avg # of iterations = 2.0 total cpu time spent up to now is 600.3 secs total energy = -471.42759566 Ry Harris-Foulkes estimate = -471.42759574 Ry estimated scf accuracy < 0.00000035 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-10, avg # of iterations = 3.0 total cpu time spent up to now is 640.5 secs total energy = -471.42759573 Ry Harris-Foulkes estimate = -471.42759574 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-11, avg # of iterations = 3.2 total cpu time spent up to now is 688.7 secs total energy = -471.42759574 Ry Harris-Foulkes estimate = -471.42759575 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-11, avg # of iterations = 2.0 total cpu time spent up to now is 723.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23975 PWs) bands (ev): -15.4578 -15.4578 -15.4210 -15.4210 -14.1428 -14.1428 -14.0072 -14.0072 -14.0014 -14.0014 -13.9063 -13.9063 -9.7636 -9.7636 -9.7429 -9.7429 -4.9836 -4.9836 -4.3548 -4.3548 -4.2515 -4.2515 -3.1862 -3.1862 -3.1199 -3.1199 -3.0781 -3.0781 -3.0296 -3.0296 -2.8395 -2.8395 -2.7687 -2.7687 -2.6475 -2.6475 -2.5812 -2.5812 -1.2907 -1.2907 -1.1647 -1.1647 -0.5899 -0.5899 -0.4599 -0.4599 -0.4300 -0.4300 -0.3630 -0.3630 -0.3098 -0.3098 0.1865 0.1865 0.4040 0.4040 0.4183 0.4183 0.8130 0.8130 0.9108 0.9108 1.4522 1.4522 2.0587 2.0587 2.1054 2.1054 2.2155 2.2155 2.5052 2.5052 2.5276 2.5276 2.7009 2.7009 2.7379 2.7379 2.9921 2.9921 3.0139 3.0139 3.2888 3.2888 3.4013 3.4013 4.4520 4.4520 4.7069 4.7069 6.0635 6.0635 6.4740 6.4740 7.5969 7.5969 8.3884 8.3884 8.4005 8.4005 8.4142 8.4142 8.4995 8.4995 8.5688 8.5689 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3011 ( 23929 PWs) bands (ev): -15.4507 -15.4507 -15.4244 -15.4244 -14.1196 -14.1196 -14.0156 -14.0156 -14.0027 -14.0027 -13.9258 -13.9258 -9.7799 -9.7799 -9.7550 -9.7550 -4.8326 -4.8326 -4.3042 -4.3042 -4.2291 -4.2291 -3.5957 -3.5957 -3.0863 -3.0863 -2.9834 -2.9834 -2.9585 -2.9585 -2.8495 -2.8495 -2.8225 -2.8225 -2.6459 -2.6459 -2.0434 -2.0434 -1.2979 -1.2979 -1.1080 -1.1080 -0.7793 -0.7793 -0.5759 -0.5759 -0.5358 -0.5358 -0.4122 -0.4122 -0.2617 -0.2617 0.0360 0.0360 0.0928 0.0928 0.4970 0.4970 0.8476 0.8476 0.9207 0.9207 1.7508 1.7508 1.8675 1.8675 2.1090 2.1090 2.2412 2.2412 2.2911 2.2911 2.5460 2.5460 2.5665 2.5665 2.5783 2.5783 2.9617 2.9617 3.0152 3.0152 3.2376 3.2376 3.3527 3.3527 4.5546 4.5546 4.7610 4.7610 6.4038 6.4038 6.4133 6.4133 7.7480 7.7480 8.4521 8.4521 8.4713 8.4713 8.5974 8.5974 8.7250 8.7250 8.7960 8.7960 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 0.9917 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6023 ( 23954 PWs) bands (ev): -15.4390 -15.4390 -15.4298 -15.4298 -14.0668 -14.0668 -14.0242 -14.0242 -14.0047 -14.0047 -13.9776 -13.9776 -9.8063 -9.8063 -9.7744 -9.7744 -4.6063 -4.6063 -4.2222 -4.2222 -4.1847 -4.1847 -3.8805 -3.8805 -2.9489 -2.9489 -2.8767 -2.8767 -2.8704 -2.8704 -2.7905 -2.7905 -2.7512 -2.7512 -2.6902 -2.6902 -1.6793 -1.6793 -1.5813 -1.5813 -1.0907 -1.0907 -0.9637 -0.9637 -0.7527 -0.7527 -0.5615 -0.5615 -0.4977 -0.4977 -0.2575 -0.2575 -0.2294 -0.2294 -0.0967 -0.0967 0.7531 0.7531 0.8808 0.8808 0.9158 0.9158 1.6911 1.6911 1.7786 1.7786 2.0137 2.0137 2.0586 2.0586 2.1574 2.1574 2.3348 2.3348 2.4474 2.4474 2.6906 2.6906 2.9692 2.9692 3.0004 3.0004 3.2221 3.2221 3.3330 3.3330 4.5868 4.5868 4.8127 4.8127 6.3330 6.3330 6.8486 6.8486 8.1719 8.1719 8.5897 8.5897 8.6956 8.6956 8.7054 8.7054 8.8532 8.8532 9.1039 9.1039 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 0.9182 0.9182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2518 0.1882 ( 23947 PWs) bands (ev): -15.4504 -15.4504 -15.4244 -15.4244 -14.1266 -14.1266 -14.0263 -14.0263 -13.9903 -13.9903 -13.9209 -13.9209 -9.7771 -9.7771 -9.7530 -9.7530 -4.8430 -4.8430 -4.3090 -4.3090 -4.2336 -4.2336 -3.5733 -3.5733 -3.0916 -3.0916 -3.0044 -3.0044 -2.9472 -2.9472 -2.8465 -2.8465 -2.8166 -2.8166 -2.6608 -2.6608 -2.0849 -2.0849 -1.2748 -1.2748 -1.1646 -1.1646 -0.6396 -0.6396 -0.5947 -0.5947 -0.5616 -0.5616 -0.3975 -0.3975 -0.2960 -0.2960 0.0645 0.0645 0.1571 0.1571 0.4470 0.4470 0.8343 0.8343 0.9537 0.9537 1.6751 1.6751 1.6963 1.6963 2.1121 2.1121 2.2635 2.2635 2.3113 2.3113 2.4835 2.4835 2.5737 2.5737 2.6939 2.6939 2.9573 2.9573 3.2257 3.2257 3.2795 3.2795 3.3662 3.3662 4.5363 4.5363 4.5689 4.5689 6.4282 6.4282 6.5853 6.5853 7.7009 7.7009 8.4297 8.4297 8.5248 8.5248 8.5479 8.5479 8.7779 8.7781 8.8374 8.8375 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 0.9978 0.9978 0.9766 0.9766 0.0000 0.0000 0.0000 0.0000 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 0.2518 0.4894 ( 23939 PWs) bands (ev): -15.4394 -15.4394 -15.4309 -15.4309 -14.0860 -14.0860 -14.0509 -14.0509 -13.9765 -13.9765 -13.9578 -13.9578 -9.7964 -9.7964 -9.7672 -9.7672 -4.6268 -4.6268 -4.2393 -4.2393 -4.2095 -4.2095 -3.9204 -3.9204 -2.9880 -2.9880 -2.9282 -2.9282 -2.8664 -2.8664 -2.8020 -2.8020 -2.7808 -2.7808 -2.6973 -2.6973 -1.6583 -1.6583 -1.4422 -1.4422 -1.1105 -1.1105 -0.9723 -0.9723 -0.7021 -0.7021 -0.5158 -0.5158 -0.4813 -0.4813 -0.2066 -0.2066 -0.1482 -0.1482 -0.1232 -0.1232 0.6321 0.6321 0.8231 0.8231 0.9820 0.9820 1.5725 1.5725 1.8777 1.8777 1.9424 1.9424 2.0873 2.0873 2.2394 2.2394 2.3997 2.3997 2.5527 2.5527 2.6435 2.6435 2.9408 2.9408 3.1638 3.1638 3.2564 3.2564 3.3345 3.3345 4.5668 4.5668 4.7068 4.7068 6.3336 6.3336 6.9766 6.9766 7.9297 7.9297 8.4767 8.4767 8.5546 8.5546 8.6728 8.6728 9.0354 9.0354 9.1601 9.1601 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 0.9799 0.9799 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 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 0.2518 0.7905 ( 23922 PWs) bands (ev): -15.4343 -15.4343 -15.4339 -15.4339 -14.0772 -14.0772 -14.0252 -14.0252 -14.0022 -14.0022 -13.9698 -13.9698 -9.8056 -9.8056 -9.7735 -9.7735 -4.5894 -4.5894 -4.2075 -4.2075 -4.1985 -4.1985 -3.9036 -3.9036 -2.9213 -2.9213 -2.9046 -2.9046 -2.8560 -2.8560 -2.7999 -2.7999 -2.7375 -2.7375 -2.7132 -2.7132 -1.7027 -1.7027 -1.5073 -1.5073 -1.1552 -1.1552 -0.9661 -0.9661 -0.7392 -0.7392 -0.5289 -0.5289 -0.4198 -0.4198 -0.3566 -0.3566 -0.2128 -0.2128 -0.1045 -0.1045 0.7569 0.7569 0.8278 0.8278 1.0007 1.0007 1.5706 1.5706 1.6791 1.6791 1.9919 1.9919 2.0550 2.0550 2.1755 2.1755 2.3219 2.3219 2.5183 2.5183 2.6930 2.6930 2.9658 2.9658 3.1652 3.1652 3.2293 3.2293 3.3421 3.3421 4.5691 4.5691 4.6878 4.6878 6.3264 6.3264 7.0969 7.0969 8.1016 8.1016 8.5490 8.5490 8.7380 8.7380 8.8702 8.8702 8.8970 8.8971 8.9713 8.9713 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 0.9764 0.9764 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 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 0.2518-0.4141 ( 23942 PWs) bands (ev): -15.4422 -15.4422 -15.4293 -15.4293 -14.0969 -14.0969 -14.0478 -14.0478 -13.9783 -13.9783 -13.9463 -13.9463 -9.7913 -9.7913 -9.7636 -9.7636 -4.6721 -4.6721 -4.2577 -4.2577 -4.2167 -4.2167 -3.8738 -3.8738 -3.0186 -3.0186 -2.9468 -2.9468 -2.8672 -2.8672 -2.8277 -2.8277 -2.7951 -2.7951 -2.6837 -2.6837 -1.7411 -1.7411 -1.3468 -1.3468 -1.1239 -1.1239 -0.9224 -0.9224 -0.6796 -0.6796 -0.5356 -0.5356 -0.4578 -0.4578 -0.2200 -0.2200 -0.1002 -0.1002 -0.0661 -0.0661 0.5708 0.5708 0.8264 0.8264 0.9738 0.9738 1.5842 1.5842 1.8912 1.8912 1.9776 1.9776 2.1164 2.1164 2.2792 2.2792 2.4307 2.4307 2.5585 2.5585 2.6260 2.6260 2.9361 2.9361 3.1706 3.1706 3.2671 3.2671 3.3378 3.3378 4.5638 4.5638 4.6918 4.6918 6.3497 6.3497 6.8909 6.8909 7.8558 7.8558 8.4457 8.4457 8.5343 8.5343 8.6260 8.6260 9.0185 9.0185 9.1566 9.1566 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 0.9838 0.9838 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 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 0.2518-0.1129 ( 23947 PWs) bands (ev): -15.4521 -15.4521 -15.4234 -15.4234 -14.1322 -14.1322 -14.0182 -14.0182 -13.9961 -13.9961 -13.9164 -13.9164 -9.7741 -9.7741 -9.7506 -9.7506 -4.8813 -4.8813 -4.3196 -4.3196 -4.2365 -4.2365 -3.4686 -3.4686 -3.1058 -3.1058 -3.0172 -3.0172 -2.9694 -2.9694 -2.8452 -2.8452 -2.8259 -2.8259 -2.6558 -2.6558 -2.1935 -2.1935 -1.2819 -1.2819 -1.1719 -1.1719 -0.6078 -0.6078 -0.5671 -0.5671 -0.5289 -0.5289 -0.3877 -0.3877 -0.3090 -0.3090 0.0978 0.0978 0.2160 0.2160 0.4360 0.4360 0.8329 0.8329 0.9493 0.9493 1.6339 1.6339 1.7259 1.7259 2.0863 2.0863 2.2494 2.2494 2.3601 2.3601 2.4987 2.4987 2.6033 2.6033 2.7091 2.7091 2.9674 2.9674 3.2452 3.2452 3.2792 3.2792 3.3742 3.3742 4.5060 4.5060 4.5497 4.5497 6.4458 6.4458 6.5135 6.5135 7.6772 7.6772 8.4406 8.4406 8.5029 8.5029 8.5743 8.5743 8.6978 8.6983 8.7587 8.7588 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 0.9998 0.9998 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5035-0.3764 ( 23938 PWs) bands (ev): -15.4355 -15.4355 -15.4354 -15.4354 -14.0945 -14.0945 -14.0639 -14.0639 -13.9617 -13.9617 -13.9504 -13.9504 -9.7902 -9.7902 -9.7631 -9.7631 -4.6194 -4.6194 -4.2419 -4.2419 -4.2297 -4.2297 -3.9755 -3.9755 -2.9875 -2.9875 -2.9856 -2.9856 -2.8429 -2.8429 -2.8217 -2.8217 -2.7560 -2.7560 -2.7342 -2.7342 -1.6352 -1.6352 -1.2643 -1.2643 -1.2453 -1.2453 -0.8528 -0.8528 -0.7588 -0.7588 -0.5144 -0.5144 -0.4848 -0.4848 -0.1976 -0.1976 -0.1222 -0.1222 -0.0489 -0.0489 0.5218 0.5218 0.8088 0.8088 1.0424 1.0424 1.3717 1.3717 1.8861 1.8861 1.9833 1.9833 2.1065 2.1065 2.3917 2.3917 2.4018 2.4018 2.4979 2.4979 2.6935 2.6935 2.9150 2.9150 3.1534 3.1534 3.3386 3.3386 3.4850 3.4850 4.4128 4.4128 4.7019 4.7019 6.3504 6.3504 7.1322 7.1322 7.8175 7.8175 8.3836 8.3836 8.4749 8.4749 8.7052 8.7052 8.9864 8.9864 9.3214 9.3215 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 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5035-0.0753 ( 23920 PWs) bands (ev): -15.4425 -15.4425 -15.4283 -15.4283 -14.1115 -14.1115 -14.0247 -14.0247 -13.9978 -13.9978 -13.9365 -13.9365 -9.7909 -9.7909 -9.7626 -9.7626 -4.7098 -4.7098 -4.2611 -4.2611 -4.2139 -4.2139 -3.7668 -3.7668 -3.0148 -3.0148 -2.9399 -2.9399 -2.8695 -2.8695 -2.8453 -2.8453 -2.8059 -2.8059 -2.6877 -2.6877 -1.8734 -1.8734 -1.3231 -1.3231 -1.1899 -1.1899 -0.8840 -0.8840 -0.6085 -0.6085 -0.5205 -0.5205 -0.4244 -0.4244 -0.3199 -0.3199 -0.0461 -0.0461 -0.0215 -0.0215 0.5573 0.5573 0.8387 0.8387 1.0458 1.0458 1.4443 1.4443 1.8340 1.8340 1.8800 1.8800 2.1775 2.1775 2.2375 2.2375 2.4285 2.4285 2.5639 2.5639 2.6913 2.6913 2.9493 2.9493 3.2004 3.2004 3.3364 3.3364 3.4612 3.4612 4.3921 4.3921 4.6320 4.6320 6.3825 6.3825 7.0593 7.0593 7.8404 7.8404 8.4782 8.4782 8.6676 8.6676 8.7062 8.7062 8.9090 8.9090 9.0179 9.0179 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 0.2875 0.2875 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5035 0.2259 ( 23923 PWs) bands (ev): -15.4398 -15.4398 -15.4311 -15.4311 -14.1030 -14.1030 -14.0496 -14.0496 -13.9754 -13.9754 -13.9425 -13.9425 -9.7905 -9.7905 -9.7629 -9.7629 -4.6581 -4.6581 -4.2524 -4.2524 -4.2215 -4.2215 -3.8938 -3.8938 -3.0034 -3.0034 -2.9647 -2.9647 -2.8485 -2.8485 -2.8284 -2.8284 -2.7854 -2.7854 -2.7087 -2.7087 -1.7304 -1.7304 -1.3148 -1.3148 -1.1953 -1.1953 -0.8703 -0.8703 -0.6921 -0.6921 -0.5188 -0.5188 -0.4637 -0.4637 -0.2515 -0.2515 -0.0814 -0.0814 -0.0377 -0.0377 0.5360 0.5360 0.8186 0.8186 1.0442 1.0442 1.3946 1.3946 1.8679 1.8679 1.9508 1.9508 2.1351 2.1351 2.2854 2.2854 2.4329 2.4329 2.5509 2.5509 2.6858 2.6858 2.9286 2.9286 3.1715 3.1715 3.3359 3.3359 3.4770 3.4770 4.4055 4.4055 4.6745 4.6745 6.3632 6.3632 7.1030 7.1030 7.8261 7.8261 8.4227 8.4227 8.5294 8.5294 8.6986 8.6986 8.9729 8.9729 9.2044 9.2044 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 0.0175 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0297 0.1882 ( 23947 PWs) bands (ev): -15.4504 -15.4504 -15.4244 -15.4244 -14.1266 -14.1266 -14.0263 -14.0263 -13.9903 -13.9903 -13.9209 -13.9209 -9.7771 -9.7771 -9.7530 -9.7530 -4.8430 -4.8430 -4.3090 -4.3090 -4.2336 -4.2336 -3.5733 -3.5733 -3.0916 -3.0916 -3.0044 -3.0044 -2.9472 -2.9472 -2.8465 -2.8465 -2.8166 -2.8166 -2.6608 -2.6608 -2.0849 -2.0849 -1.2748 -1.2748 -1.1646 -1.1646 -0.6396 -0.6396 -0.5947 -0.5947 -0.5616 -0.5616 -0.3975 -0.3975 -0.2960 -0.2960 0.0645 0.0645 0.1571 0.1571 0.4470 0.4470 0.8343 0.8343 0.9537 0.9537 1.6751 1.6751 1.6963 1.6963 2.1121 2.1121 2.2635 2.2635 2.3113 2.3113 2.4835 2.4835 2.5737 2.5737 2.6939 2.6939 2.9573 2.9573 3.2257 3.2257 3.2795 3.2795 3.3662 3.3662 4.5363 4.5363 4.5689 4.5689 6.4282 6.4282 6.5853 6.5853 7.7009 7.7009 8.4297 8.4297 8.5248 8.5248 8.5479 8.5479 8.7781 8.7781 8.8375 8.8375 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 0.9978 0.9978 0.9766 0.9766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0297 0.4894 ( 23939 PWs) bands (ev): -15.4394 -15.4394 -15.4309 -15.4309 -14.0860 -14.0860 -14.0509 -14.0509 -13.9765 -13.9765 -13.9578 -13.9578 -9.7964 -9.7964 -9.7672 -9.7672 -4.6268 -4.6268 -4.2393 -4.2393 -4.2095 -4.2095 -3.9204 -3.9204 -2.9880 -2.9880 -2.9282 -2.9282 -2.8664 -2.8664 -2.8020 -2.8020 -2.7808 -2.7808 -2.6973 -2.6973 -1.6583 -1.6583 -1.4422 -1.4422 -1.1105 -1.1105 -0.9723 -0.9723 -0.7021 -0.7021 -0.5158 -0.5158 -0.4813 -0.4813 -0.2066 -0.2066 -0.1482 -0.1482 -0.1232 -0.1232 0.6321 0.6321 0.8231 0.8231 0.9820 0.9820 1.5725 1.5725 1.8777 1.8777 1.9424 1.9424 2.0873 2.0873 2.2394 2.2394 2.3997 2.3997 2.5527 2.5527 2.6435 2.6435 2.9408 2.9408 3.1638 3.1638 3.2564 3.2564 3.3345 3.3345 4.5668 4.5668 4.7068 4.7068 6.3336 6.3336 6.9766 6.9766 7.9297 7.9297 8.4767 8.4767 8.5546 8.5546 8.6728 8.6728 9.0354 9.0354 9.1602 9.1602 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 0.9799 0.9799 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0297 0.7905 ( 23922 PWs) bands (ev): -15.4343 -15.4343 -15.4339 -15.4339 -14.0772 -14.0772 -14.0252 -14.0252 -14.0022 -14.0022 -13.9698 -13.9698 -9.8056 -9.8056 -9.7735 -9.7735 -4.5894 -4.5894 -4.2075 -4.2075 -4.1985 -4.1985 -3.9036 -3.9036 -2.9213 -2.9213 -2.9046 -2.9046 -2.8560 -2.8560 -2.7999 -2.7999 -2.7375 -2.7375 -2.7132 -2.7132 -1.7027 -1.7027 -1.5073 -1.5073 -1.1552 -1.1552 -0.9661 -0.9661 -0.7392 -0.7392 -0.5289 -0.5289 -0.4198 -0.4198 -0.3566 -0.3566 -0.2128 -0.2128 -0.1045 -0.1045 0.7569 0.7569 0.8278 0.8278 1.0007 1.0007 1.5706 1.5706 1.6791 1.6791 1.9919 1.9919 2.0550 2.0550 2.1755 2.1755 2.3219 2.3219 2.5183 2.5183 2.6930 2.6930 2.9658 2.9658 3.1652 3.1652 3.2293 3.2293 3.3421 3.3421 4.5691 4.5691 4.6878 4.6878 6.3264 6.3264 7.0969 7.0969 8.1016 8.1016 8.5490 8.5490 8.7379 8.7380 8.8702 8.8702 8.8970 8.8971 8.9713 8.9713 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 0.9764 0.9764 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0297-0.4141 ( 23942 PWs) bands (ev): -15.4422 -15.4422 -15.4293 -15.4293 -14.0969 -14.0969 -14.0478 -14.0478 -13.9783 -13.9783 -13.9463 -13.9463 -9.7913 -9.7913 -9.7636 -9.7636 -4.6721 -4.6721 -4.2577 -4.2577 -4.2167 -4.2167 -3.8738 -3.8738 -3.0186 -3.0186 -2.9468 -2.9468 -2.8672 -2.8672 -2.8277 -2.8277 -2.7951 -2.7951 -2.6837 -2.6837 -1.7411 -1.7411 -1.3468 -1.3468 -1.1239 -1.1239 -0.9224 -0.9224 -0.6796 -0.6796 -0.5356 -0.5356 -0.4578 -0.4578 -0.2200 -0.2200 -0.1002 -0.1002 -0.0661 -0.0661 0.5708 0.5708 0.8264 0.8264 0.9738 0.9738 1.5842 1.5842 1.8912 1.8912 1.9776 1.9776 2.1164 2.1164 2.2792 2.2792 2.4307 2.4307 2.5585 2.5585 2.6260 2.6260 2.9361 2.9361 3.1706 3.1706 3.2671 3.2671 3.3378 3.3378 4.5638 4.5638 4.6918 4.6918 6.3497 6.3497 6.8909 6.8909 7.8558 7.8558 8.4457 8.4457 8.5343 8.5343 8.6260 8.6260 9.0185 9.0185 9.1566 9.1566 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 0.9838 0.9838 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0297-0.1129 ( 23947 PWs) bands (ev): -15.4521 -15.4521 -15.4234 -15.4234 -14.1322 -14.1322 -14.0182 -14.0182 -13.9961 -13.9961 -13.9164 -13.9164 -9.7741 -9.7741 -9.7506 -9.7506 -4.8813 -4.8813 -4.3196 -4.3196 -4.2365 -4.2365 -3.4686 -3.4686 -3.1058 -3.1058 -3.0172 -3.0172 -2.9694 -2.9694 -2.8452 -2.8452 -2.8259 -2.8259 -2.6558 -2.6558 -2.1935 -2.1935 -1.2819 -1.2819 -1.1719 -1.1719 -0.6078 -0.6078 -0.5671 -0.5671 -0.5289 -0.5289 -0.3877 -0.3877 -0.3090 -0.3090 0.0978 0.0978 0.2160 0.2160 0.4360 0.4360 0.8329 0.8329 0.9493 0.9493 1.6339 1.6339 1.7259 1.7259 2.0863 2.0863 2.2494 2.2494 2.3601 2.3601 2.4987 2.4987 2.6033 2.6033 2.7091 2.7091 2.9674 2.9674 3.2452 3.2452 3.2792 3.2792 3.3742 3.3742 4.5060 4.5060 4.5497 4.5497 6.4458 6.4458 6.5135 6.5135 7.6772 7.6772 8.4406 8.4406 8.5029 8.5029 8.5743 8.5743 8.6978 8.6979 8.7586 8.7587 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 0.9998 0.9998 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2221 0.3764 ( 23926 PWs) bands (ev): -15.4429 -15.4429 -15.4280 -15.4280 -14.1122 -14.1122 -14.0202 -14.0202 -14.0018 -14.0018 -13.9362 -13.9362 -9.7910 -9.7910 -9.7626 -9.7626 -4.7169 -4.7169 -4.2622 -4.2622 -4.2127 -4.2127 -3.7484 -3.7484 -3.0123 -3.0123 -2.9346 -2.9346 -2.8762 -2.8762 -2.8483 -2.8483 -2.8094 -2.8094 -2.6836 -2.6836 -1.8950 -1.8950 -1.3253 -1.3253 -1.1910 -1.1910 -0.8884 -0.8884 -0.5936 -0.5936 -0.5214 -0.5214 -0.4094 -0.4094 -0.3389 -0.3389 -0.0408 -0.0408 -0.0200 -0.0200 0.5628 0.5628 0.8424 0.8424 1.0454 1.0454 1.4554 1.4554 1.8261 1.8261 1.8685 1.8685 2.1815 2.1815 2.2360 2.2360 2.4262 2.4262 2.5599 2.5599 2.6954 2.6954 2.9528 2.9528 3.2021 3.2021 3.3407 3.3407 3.4583 3.4583 4.3913 4.3913 4.6229 4.6229 6.3857 6.3857 7.0524 7.0524 7.8426 7.8426 8.4827 8.4827 8.7136 8.7136 8.7223 8.7223 8.8605 8.8605 8.9939 8.9939 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 0.4407 0.4407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2221 0.6776 ( 23928 PWs) bands (ev): -15.4343 -15.4343 -15.4336 -15.4336 -14.0580 -14.0580 -14.0210 -14.0210 -14.0016 -14.0016 -13.9942 -13.9942 -9.8065 -9.8065 -9.7803 -9.7803 -4.5787 -4.5787 -4.2017 -4.2017 -4.1877 -4.1877 -3.8944 -3.8944 -2.9072 -2.9072 -2.8916 -2.8916 -2.8343 -2.8343 -2.8113 -2.8113 -2.7229 -2.7229 -2.7058 -2.7058 -1.7040 -1.7040 -1.5925 -1.5925 -1.0429 -1.0429 -1.0262 -1.0262 -0.8016 -0.8016 -0.4533 -0.4533 -0.4393 -0.4393 -0.2923 -0.2923 -0.2734 -0.2734 -0.2447 -0.2447 0.8320 0.8320 0.8507 0.8507 1.0859 1.0859 1.5251 1.5251 1.7435 1.7435 1.8203 1.8203 2.0410 2.0410 2.1258 2.1258 2.2614 2.2614 2.6120 2.6120 2.6240 2.6240 2.9802 2.9802 3.2196 3.2196 3.3158 3.3158 3.4464 3.4464 4.3444 4.3444 4.6628 4.6628 6.2877 6.2877 7.1412 7.1412 8.2771 8.2771 8.6540 8.6540 8.7262 8.7262 8.7384 8.7384 8.8617 8.8617 8.8830 8.8830 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 0.0404 0.0404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2221 0.9787 ( 23930 PWs) bands (ev): -15.4376 -15.4376 -15.4315 -15.4315 -14.0825 -14.0825 -14.0260 -14.0260 -14.0016 -14.0016 -13.9629 -13.9629 -9.8005 -9.8005 -9.7737 -9.7737 -4.6144 -4.6144 -4.2229 -4.2229 -4.1988 -4.1988 -3.8828 -3.8828 -2.9504 -2.9504 -2.9024 -2.9024 -2.8531 -2.8531 -2.8197 -2.8197 -2.7649 -2.7649 -2.6935 -2.6935 -1.7230 -1.7230 -1.4802 -1.4802 -1.1127 -1.1127 -1.0127 -1.0127 -0.7080 -0.7080 -0.4900 -0.4900 -0.4264 -0.4264 -0.3069 -0.3069 -0.1849 -0.1849 -0.1622 -0.1622 0.7143 0.7143 0.8486 0.8486 1.0719 1.0719 1.4829 1.4829 1.7967 1.7967 1.9592 1.9592 1.9859 1.9859 2.1814 2.1814 2.3264 2.3264 2.5865 2.5865 2.6478 2.6478 2.9622 2.9622 3.1989 3.1989 3.3188 3.3188 3.4562 3.4562 4.3677 4.3677 4.6638 4.6638 6.3177 6.3177 7.1253 7.1253 8.0479 8.0479 8.5303 8.5303 8.7342 8.7342 8.7619 8.7619 8.8950 8.8950 8.9753 8.9753 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 0.0377 0.0377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2221-0.2259 ( 23928 PWs) bands (ev): -15.4481 -15.4481 -15.4245 -15.4245 -14.1356 -14.1356 -14.0130 -14.0130 -14.0019 -14.0019 -13.9172 -13.9172 -9.7818 -9.7818 -9.7511 -9.7511 -4.8387 -4.8387 -4.3001 -4.3001 -4.2252 -4.2252 -3.4875 -3.4875 -3.0654 -3.0654 -2.9901 -2.9901 -2.9180 -2.9180 -2.8548 -2.8548 -2.8321 -2.8321 -2.6800 -2.6800 -2.1813 -2.1813 -1.2911 -1.2911 -1.2498 -1.2498 -0.6473 -0.6473 -0.5390 -0.5390 -0.4980 -0.4980 -0.3975 -0.3975 -0.3641 -0.3641 0.0796 0.0796 0.1860 0.1860 0.4506 0.4506 0.8303 0.8303 1.0169 1.0169 1.4620 1.4620 1.6412 1.6412 1.8960 1.8960 2.1498 2.1498 2.3816 2.3816 2.5473 2.5473 2.6167 2.6167 2.7672 2.7672 2.9648 2.9648 3.2377 3.2377 3.3760 3.3760 3.4459 3.4459 4.4013 4.4013 4.5356 4.5356 6.4706 6.4706 6.9285 6.9285 7.7072 7.7072 8.5275 8.5275 8.6538 8.6538 8.7012 8.7012 8.7897 8.7897 8.8143 8.8143 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 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2221 0.0753 ( 23949 PWs) bands (ev): -15.4513 -15.4513 -15.4223 -15.4223 -14.1482 -14.1482 -14.0084 -14.0084 -14.0020 -14.0020 -13.9074 -13.9074 -9.7764 -9.7764 -9.7439 -9.7439 -4.9146 -4.9146 -4.3233 -4.3233 -4.2323 -4.2323 -3.1883 -3.1883 -3.0949 -3.0949 -3.0342 -3.0342 -2.9356 -2.9356 -2.8779 -2.8779 -2.8393 -2.8393 -2.6664 -2.6664 -2.4972 -2.4972 -1.2980 -1.2980 -1.2758 -1.2758 -0.5430 -0.5430 -0.4806 -0.4806 -0.4484 -0.4484 -0.3961 -0.3961 -0.3673 -0.3673 0.1538 0.1538 0.3614 0.3614 0.4004 0.4004 0.8152 0.8152 0.9971 0.9971 1.4730 1.4730 1.4954 1.4954 1.8849 1.8849 2.0654 2.0654 2.4827 2.4827 2.6324 2.6324 2.6838 2.6838 2.8340 2.8340 2.9815 2.9815 3.2707 3.2707 3.4066 3.4066 3.4259 3.4259 4.4001 4.4001 4.4625 4.4625 6.5266 6.5266 6.8330 6.8330 7.6418 7.6418 8.5824 8.5824 8.6086 8.6086 8.6222 8.6222 8.7386 8.7386 8.7493 8.7493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5332-0.1882 ( 23928 PWs) bands (ev): -15.4370 -15.4370 -15.4324 -15.4324 -14.0790 -14.0790 -14.0480 -14.0480 -13.9784 -13.9784 -13.9673 -13.9673 -9.8007 -9.8007 -9.7702 -9.7702 -4.6010 -4.6010 -4.2237 -4.2237 -4.2038 -4.2038 -3.9305 -3.9305 -2.9606 -2.9606 -2.9128 -2.9128 -2.8645 -2.8645 -2.7958 -2.7958 -2.7520 -2.7520 -2.7135 -2.7135 -1.6067 -1.6067 -1.5362 -1.5362 -1.1170 -1.1170 -0.9848 -0.9848 -0.7202 -0.7202 -0.5087 -0.5087 -0.4876 -0.4876 -0.2483 -0.2483 -0.1703 -0.1703 -0.1327 -0.1327 0.6904 0.6904 0.8219 0.8219 0.9902 0.9902 1.5674 1.5674 1.7922 1.7922 1.9692 1.9692 2.0688 2.0688 2.2050 2.2050 2.3669 2.3669 2.5338 2.5338 2.6717 2.6717 2.9500 2.9500 3.1622 3.1622 3.2422 3.2422 3.3391 3.3391 4.5609 4.5609 4.7121 4.7121 6.3266 6.3266 7.0387 7.0387 8.0041 8.0041 8.5099 8.5099 8.5936 8.5936 8.7314 8.7314 9.0190 9.0190 9.1234 9.1234 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 0.9869 0.9869 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5332 0.1129 ( 23934 PWs) bands (ev): -15.4383 -15.4383 -15.4310 -15.4310 -14.0752 -14.0752 -14.0382 -14.0382 -13.9904 -13.9904 -13.9690 -13.9690 -9.8020 -9.8020 -9.7728 -9.7728 -4.6080 -4.6080 -4.2248 -4.2248 -4.1956 -4.1956 -3.9022 -3.9022 -2.9605 -2.9605 -2.8981 -2.8981 -2.8629 -2.8629 -2.7983 -2.7983 -2.7591 -2.7591 -2.6971 -2.6971 -1.6522 -1.6522 -1.5458 -1.5458 -1.0835 -1.0835 -1.0051 -1.0051 -0.7287 -0.7287 -0.5105 -0.5105 -0.4883 -0.4883 -0.2387 -0.2387 -0.1949 -0.1949 -0.1504 -0.1504 0.7210 0.7210 0.8444 0.8444 0.9862 0.9862 1.6206 1.6206 1.7866 1.7866 1.9834 1.9834 2.0201 2.0201 2.1736 2.1736 2.3433 2.3433 2.5317 2.5317 2.6641 2.6641 2.9603 2.9603 3.1760 3.1760 3.2417 3.2417 3.3368 3.3368 4.5280 4.5280 4.7157 4.7157 6.3183 6.3183 6.9905 6.9905 8.0670 8.0670 8.5527 8.5527 8.6254 8.6254 8.7057 8.7057 8.9678 8.9678 9.0784 9.0784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5332 0.4141 ( 23911 PWs) bands (ev): -15.4389 -15.4389 -15.4308 -15.4308 -14.1145 -14.1145 -14.0407 -14.0407 -13.9817 -13.9817 -13.9356 -13.9356 -9.7951 -9.7951 -9.7580 -9.7580 -4.6718 -4.6718 -4.2505 -4.2505 -4.2178 -4.2178 -3.8392 -3.8392 -2.9725 -2.9725 -2.9622 -2.9622 -2.8624 -2.8624 -2.8210 -2.8210 -2.7819 -2.7819 -2.7308 -2.7308 -1.8044 -1.8044 -1.3269 -1.3269 -1.2498 -1.2498 -0.8141 -0.8141 -0.6474 -0.6474 -0.5045 -0.5045 -0.4765 -0.4765 -0.3072 -0.3072 -0.0361 -0.0361 -0.0039 -0.0039 0.5118 0.5118 0.8197 0.8197 0.9917 0.9917 1.4137 1.4137 1.8158 1.8158 1.8425 1.8425 2.1881 2.1881 2.2361 2.2361 2.5030 2.5030 2.5896 2.5896 2.7192 2.7192 2.9343 2.9343 3.1294 3.1294 3.2660 3.2660 3.3678 3.3678 4.6417 4.6417 4.6716 4.6716 6.3990 6.3990 7.1952 7.1952 7.8080 7.8080 8.4956 8.4956 8.5832 8.5832 8.7951 8.7951 8.9866 8.9866 9.1562 9.1562 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 0.1652 0.1652 0.0215 0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5332-0.7905 ( 23918 PWs) bands (ev): -15.4451 -15.4451 -15.4248 -15.4248 -14.1441 -14.1441 -14.0107 -14.0107 -14.0035 -14.0035 -13.9138 -13.9138 -9.7899 -9.7899 -9.7461 -9.7461 -4.8223 -4.8223 -4.2888 -4.2888 -4.2165 -4.2165 -3.4328 -3.4328 -3.0298 -3.0298 -2.9821 -2.9821 -2.8749 -2.8749 -2.8630 -2.8630 -2.8226 -2.8226 -2.7230 -2.7230 -2.2486 -2.2486 -1.3571 -1.3571 -1.2842 -1.2842 -0.5810 -0.5810 -0.4986 -0.4986 -0.4862 -0.4862 -0.4293 -0.4293 -0.4076 -0.4076 0.0912 0.0912 0.2263 0.2263 0.4190 0.4190 0.8234 0.8234 0.9926 0.9926 1.3386 1.3386 1.5906 1.5906 1.7932 1.7932 2.0332 2.0332 2.4437 2.4437 2.6263 2.6263 2.6524 2.6524 2.8146 2.8146 2.9657 2.9657 3.1252 3.1252 3.2926 3.2926 3.4113 3.4113 4.5153 4.5153 4.7031 4.7031 6.5184 6.5184 7.2128 7.2128 7.7060 7.7060 8.6762 8.6762 8.7514 8.7514 8.8061 8.8061 8.8215 8.8215 8.8979 8.8979 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 0.9995 0.9995 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5332-0.4894 ( 23901 PWs) bands (ev): -15.4411 -15.4411 -15.4287 -15.4287 -14.1258 -14.1258 -14.0336 -14.0336 -13.9860 -13.9860 -13.9270 -13.9270 -9.7932 -9.7932 -9.7537 -9.7537 -4.7221 -4.7221 -4.2646 -4.2646 -4.2175 -4.2175 -3.7358 -3.7358 -2.9900 -2.9900 -2.9670 -2.9670 -2.8623 -2.8623 -2.8360 -2.8360 -2.7982 -2.7982 -2.7283 -2.7283 -1.9273 -1.9273 -1.3231 -1.3231 -1.2697 -1.2697 -0.7111 -0.7111 -0.6188 -0.6188 -0.5018 -0.5018 -0.4696 -0.4696 -0.3329 -0.3329 0.0067 0.0067 0.0703 0.0703 0.4640 0.4640 0.8238 0.8238 0.9914 0.9914 1.3787 1.3787 1.7537 1.7537 1.8406 1.8406 2.1269 2.1269 2.2982 2.2982 2.5604 2.5604 2.6126 2.6126 2.7466 2.7466 2.9409 2.9409 3.1277 3.1277 3.2756 3.2756 3.3821 3.3821 4.6104 4.6104 4.6830 4.6830 6.4369 6.4369 7.2164 7.2164 7.7643 7.7643 8.5441 8.5441 8.6125 8.6125 8.8025 8.8025 8.9366 8.9366 9.0967 9.0967 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 0.6648 0.6648 0.0094 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2814-0.0000 ( 23913 PWs) bands (ev): -15.4475 -15.4475 -15.4259 -15.4259 -14.1082 -14.1082 -14.0135 -14.0135 -14.0089 -14.0089 -13.9358 -13.9358 -9.7872 -9.7872 -9.7604 -9.7604 -4.7650 -4.7650 -4.2816 -4.2816 -4.2180 -4.2180 -3.7076 -3.7076 -3.0577 -3.0577 -2.9562 -2.9562 -2.9069 -2.9069 -2.8516 -2.8516 -2.8134 -2.8134 -2.6535 -2.6535 -1.9154 -1.9154 -1.3280 -1.3280 -1.0781 -1.0781 -0.9008 -0.9008 -0.5970 -0.5970 -0.5564 -0.5564 -0.4529 -0.4529 -0.2218 -0.2218 -0.0328 -0.0328 -0.0077 -0.0077 0.5516 0.5516 0.8579 0.8579 0.9223 0.9223 1.8323 1.8323 1.8454 1.8454 2.0500 2.0500 2.1450 2.1450 2.2508 2.2508 2.4931 2.4931 2.5236 2.5236 2.6174 2.6174 2.9561 2.9561 3.0133 3.0133 3.2258 3.2258 3.3380 3.3380 4.5663 4.5663 4.7959 4.7959 6.3766 6.3766 6.5473 6.5473 7.8322 7.8322 8.4880 8.4880 8.5044 8.5044 8.6252 8.6252 8.7942 8.7942 8.9459 8.9459 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 0.9806 0.9806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2814 0.3011 ( 23973 PWs) bands (ev): -15.4415 -15.4415 -15.4301 -15.4301 -14.0952 -14.0952 -14.0606 -14.0606 -13.9660 -13.9660 -13.9475 -13.9475 -9.7918 -9.7918 -9.7596 -9.7596 -4.6533 -4.6533 -4.2579 -4.2579 -4.2236 -4.2236 -3.9305 -3.9305 -3.0261 -3.0261 -2.9455 -2.9455 -2.8785 -2.8785 -2.8270 -2.8270 -2.7817 -2.7817 -2.6940 -2.6940 -1.6916 -1.6916 -1.2732 -1.2732 -1.1779 -1.1779 -0.8525 -0.8525 -0.7394 -0.7394 -0.5488 -0.5488 -0.4552 -0.4552 -0.1960 -0.1960 -0.1080 -0.1080 -0.0533 -0.0533 0.5258 0.5258 0.8127 0.8127 0.9314 0.9314 1.6326 1.6326 1.8817 1.8817 1.9602 1.9602 2.1494 2.1494 2.3692 2.3692 2.4604 2.4604 2.5699 2.5699 2.6505 2.6505 2.9200 2.9200 3.0073 3.0073 3.1897 3.1897 3.3465 3.3465 4.6869 4.6869 4.7988 4.7988 6.3511 6.3511 6.8395 6.8395 7.8100 7.8100 8.4309 8.4309 8.4649 8.4649 8.6339 8.6339 9.1810 9.1812 9.2005 9.2011 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 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2814 0.6023 ( 23911 PWs) bands (ev): -15.4370 -15.4370 -15.4317 -15.4317 -14.1123 -14.1123 -14.0366 -14.0366 -13.9863 -13.9863 -13.9386 -13.9386 -9.7996 -9.7996 -9.7584 -9.7584 -4.6505 -4.6505 -4.2389 -4.2389 -4.2141 -4.2141 -3.8532 -3.8532 -2.9537 -2.9537 -2.9363 -2.9363 -2.8816 -2.8816 -2.8040 -2.8040 -2.7689 -2.7689 -2.7438 -2.7438 -1.7886 -1.7886 -1.3536 -1.3536 -1.2495 -1.2495 -0.8520 -0.8520 -0.6399 -0.6399 -0.5043 -0.5043 -0.4847 -0.4847 -0.3250 -0.3250 -0.0403 -0.0403 -0.0303 -0.0303 0.5417 0.5417 0.8180 0.8180 0.9385 0.9385 1.5008 1.5008 1.7563 1.7563 1.8520 1.8520 2.1842 2.1842 2.2391 2.2391 2.5185 2.5185 2.5625 2.5625 2.7318 2.7318 2.9378 2.9378 2.9901 2.9901 3.2198 3.2198 3.3630 3.3630 4.6477 4.6477 4.8324 4.8324 6.3981 6.3981 7.1833 7.1833 7.8413 7.8413 8.5318 8.5318 8.6207 8.6207 8.8440 8.8440 9.0433 9.0433 9.1276 9.1276 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 0.1129 0.1129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0593-0.3764 ( 23938 PWs) bands (ev): -15.4355 -15.4355 -15.4354 -15.4354 -14.0945 -14.0945 -14.0639 -14.0639 -13.9617 -13.9617 -13.9504 -13.9504 -9.7902 -9.7902 -9.7631 -9.7631 -4.6194 -4.6194 -4.2419 -4.2419 -4.2297 -4.2297 -3.9755 -3.9755 -2.9875 -2.9875 -2.9856 -2.9856 -2.8429 -2.8429 -2.8217 -2.8217 -2.7560 -2.7560 -2.7342 -2.7342 -1.6352 -1.6352 -1.2643 -1.2643 -1.2453 -1.2453 -0.8528 -0.8528 -0.7588 -0.7588 -0.5144 -0.5144 -0.4848 -0.4848 -0.1976 -0.1976 -0.1222 -0.1222 -0.0489 -0.0489 0.5218 0.5218 0.8088 0.8088 1.0424 1.0424 1.3717 1.3717 1.8861 1.8861 1.9833 1.9833 2.1065 2.1065 2.3917 2.3917 2.4018 2.4018 2.4979 2.4979 2.6935 2.6935 2.9150 2.9150 3.1534 3.1534 3.3386 3.3386 3.4850 3.4850 4.4128 4.4128 4.7019 4.7019 6.3504 6.3504 7.1322 7.1322 7.8175 7.8175 8.3836 8.3836 8.4749 8.4749 8.7052 8.7052 8.9864 8.9864 9.3214 9.3215 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 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0593-0.0753 ( 23920 PWs) bands (ev): -15.4425 -15.4425 -15.4283 -15.4283 -14.1115 -14.1115 -14.0247 -14.0247 -13.9978 -13.9978 -13.9365 -13.9365 -9.7909 -9.7909 -9.7626 -9.7626 -4.7098 -4.7098 -4.2611 -4.2611 -4.2139 -4.2139 -3.7668 -3.7668 -3.0148 -3.0148 -2.9399 -2.9399 -2.8695 -2.8695 -2.8453 -2.8453 -2.8059 -2.8059 -2.6877 -2.6877 -1.8734 -1.8734 -1.3231 -1.3231 -1.1899 -1.1899 -0.8840 -0.8840 -0.6085 -0.6085 -0.5205 -0.5205 -0.4244 -0.4244 -0.3199 -0.3199 -0.0461 -0.0461 -0.0215 -0.0215 0.5573 0.5573 0.8387 0.8387 1.0458 1.0458 1.4443 1.4443 1.8340 1.8340 1.8800 1.8800 2.1775 2.1775 2.2375 2.2375 2.4285 2.4285 2.5639 2.5639 2.6913 2.6913 2.9493 2.9493 3.2004 3.2004 3.3364 3.3364 3.4612 3.4612 4.3921 4.3921 4.6320 4.6320 6.3825 6.3825 7.0593 7.0593 7.8404 7.8404 8.4782 8.4782 8.6676 8.6676 8.7062 8.7062 8.9090 8.9090 9.0179 9.0179 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 0.2875 0.2875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0593 0.2259 ( 23923 PWs) bands (ev): -15.4398 -15.4398 -15.4311 -15.4311 -14.1030 -14.1030 -14.0496 -14.0496 -13.9754 -13.9754 -13.9425 -13.9425 -9.7905 -9.7905 -9.7629 -9.7629 -4.6581 -4.6581 -4.2524 -4.2524 -4.2215 -4.2215 -3.8938 -3.8938 -3.0034 -3.0034 -2.9647 -2.9647 -2.8485 -2.8485 -2.8284 -2.8284 -2.7854 -2.7854 -2.7087 -2.7087 -1.7304 -1.7304 -1.3148 -1.3148 -1.1953 -1.1953 -0.8703 -0.8703 -0.6921 -0.6921 -0.5188 -0.5188 -0.4637 -0.4637 -0.2515 -0.2515 -0.0814 -0.0814 -0.0377 -0.0377 0.5360 0.5360 0.8186 0.8186 1.0442 1.0442 1.3946 1.3946 1.8679 1.8679 1.9508 1.9508 2.1351 2.1351 2.2854 2.2854 2.4329 2.4329 2.5509 2.5509 2.6858 2.6858 2.9286 2.9286 3.1715 3.1715 3.3359 3.3359 3.4770 3.4770 4.4055 4.4055 4.6745 4.6745 6.3632 6.3632 7.1030 7.1030 7.8261 7.8261 8.4227 8.4227 8.5294 8.5294 8.6986 8.6986 8.9729 8.9729 9.2043 9.2044 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 0.0175 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3111-0.1882 ( 23928 PWs) bands (ev): -15.4370 -15.4370 -15.4324 -15.4324 -14.0790 -14.0790 -14.0480 -14.0480 -13.9784 -13.9784 -13.9673 -13.9673 -9.8007 -9.8007 -9.7702 -9.7702 -4.6010 -4.6010 -4.2237 -4.2237 -4.2038 -4.2038 -3.9305 -3.9305 -2.9606 -2.9606 -2.9128 -2.9128 -2.8645 -2.8645 -2.7958 -2.7958 -2.7520 -2.7520 -2.7135 -2.7135 -1.6067 -1.6067 -1.5362 -1.5362 -1.1170 -1.1170 -0.9848 -0.9848 -0.7202 -0.7202 -0.5087 -0.5087 -0.4876 -0.4876 -0.2483 -0.2483 -0.1703 -0.1703 -0.1327 -0.1327 0.6904 0.6904 0.8219 0.8219 0.9902 0.9902 1.5674 1.5674 1.7922 1.7922 1.9692 1.9692 2.0688 2.0688 2.2050 2.2050 2.3669 2.3669 2.5338 2.5338 2.6717 2.6717 2.9500 2.9500 3.1622 3.1622 3.2422 3.2422 3.3391 3.3391 4.5609 4.5609 4.7121 4.7121 6.3266 6.3266 7.0387 7.0387 8.0041 8.0041 8.5099 8.5099 8.5936 8.5936 8.7314 8.7314 9.0190 9.0190 9.1234 9.1235 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 0.9869 0.9869 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3111 0.1129 ( 23934 PWs) bands (ev): -15.4383 -15.4383 -15.4310 -15.4310 -14.0752 -14.0752 -14.0382 -14.0382 -13.9904 -13.9904 -13.9690 -13.9690 -9.8020 -9.8020 -9.7728 -9.7728 -4.6080 -4.6080 -4.2248 -4.2248 -4.1956 -4.1956 -3.9022 -3.9022 -2.9605 -2.9605 -2.8981 -2.8981 -2.8629 -2.8629 -2.7983 -2.7983 -2.7591 -2.7591 -2.6971 -2.6971 -1.6522 -1.6522 -1.5458 -1.5458 -1.0835 -1.0835 -1.0051 -1.0051 -0.7287 -0.7287 -0.5105 -0.5105 -0.4883 -0.4883 -0.2387 -0.2387 -0.1949 -0.1949 -0.1504 -0.1504 0.7210 0.7210 0.8444 0.8444 0.9862 0.9862 1.6206 1.6206 1.7866 1.7866 1.9834 1.9834 2.0201 2.0201 2.1736 2.1736 2.3433 2.3433 2.5317 2.5317 2.6641 2.6641 2.9603 2.9603 3.1760 3.1760 3.2417 3.2417 3.3368 3.3368 4.5280 4.5280 4.7157 4.7157 6.3183 6.3183 6.9905 6.9905 8.0670 8.0670 8.5527 8.5527 8.6254 8.6254 8.7057 8.7057 8.9678 8.9678 9.0784 9.0784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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2.9343 3.1294 3.1294 3.2660 3.2660 3.3678 3.3678 4.6417 4.6417 4.6716 4.6716 6.3990 6.3990 7.1952 7.1952 7.8080 7.8080 8.4956 8.4956 8.5832 8.5832 8.7951 8.7951 8.9866 8.9866 9.1562 9.1562 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 0.1652 0.1652 0.0215 0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3111-0.7905 ( 23918 PWs) bands (ev): -15.4451 -15.4451 -15.4248 -15.4248 -14.1441 -14.1441 -14.0107 -14.0107 -14.0035 -14.0035 -13.9138 -13.9138 -9.7899 -9.7899 -9.7461 -9.7461 -4.8223 -4.8223 -4.2888 -4.2888 -4.2165 -4.2165 -3.4328 -3.4328 -3.0298 -3.0298 -2.9821 -2.9821 -2.8749 -2.8749 -2.8630 -2.8630 -2.8226 -2.8226 -2.7230 -2.7230 -2.2486 -2.2486 -1.3571 -1.3571 -1.2842 -1.2842 -0.5810 -0.5810 -0.4986 -0.4986 -0.4862 -0.4862 -0.4293 -0.4293 -0.4076 -0.4076 0.0912 0.0912 0.2263 0.2263 0.4190 0.4190 0.8234 0.8234 0.9926 0.9926 1.3386 1.3386 1.5906 1.5906 1.7932 1.7932 2.0332 2.0332 2.4437 2.4437 2.6263 2.6263 2.6524 2.6524 2.8146 2.8146 2.9657 2.9657 3.1252 3.1252 3.2926 3.2926 3.4113 3.4113 4.5153 4.5153 4.7031 4.7031 6.5184 6.5184 7.2128 7.2128 7.7060 7.7060 8.6762 8.6762 8.7514 8.7514 8.8061 8.8061 8.8215 8.8215 8.8979 8.8979 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 0.9995 0.9995 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3111-0.4894 ( 23901 PWs) bands (ev): -15.4411 -15.4411 -15.4287 -15.4287 -14.1258 -14.1258 -14.0336 -14.0336 -13.9860 -13.9860 -13.9270 -13.9270 -9.7932 -9.7932 -9.7537 -9.7537 -4.7221 -4.7221 -4.2646 -4.2646 -4.2175 -4.2175 -3.7358 -3.7358 -2.9900 -2.9900 -2.9670 -2.9670 -2.8623 -2.8623 -2.8360 -2.8360 -2.7982 -2.7982 -2.7283 -2.7283 -1.9273 -1.9273 -1.3231 -1.3231 -1.2697 -1.2697 -0.7111 -0.7111 -0.6188 -0.6188 -0.5018 -0.5018 -0.4696 -0.4696 -0.3329 -0.3329 0.0067 0.0067 0.0703 0.0703 0.4640 0.4640 0.8238 0.8238 0.9914 0.9914 1.3787 1.3787 1.7537 1.7537 1.8406 1.8406 2.1269 2.1269 2.2982 2.2982 2.5604 2.5604 2.6126 2.6126 2.7466 2.7466 2.9409 2.9409 3.1277 3.1277 3.2756 3.2756 3.3821 3.3821 4.6104 4.6104 4.6830 4.6830 6.4369 6.4369 7.2164 7.2164 7.7643 7.7643 8.5441 8.5441 8.6125 8.6125 8.8025 8.8025 8.9366 8.9366 9.0967 9.0967 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 0.6648 0.6648 0.0094 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4442-0.7529 ( 23928 PWs) bands (ev): -15.4370 -15.4370 -15.4307 -15.4307 -14.0548 -14.0548 -14.0115 -14.0115 -14.0107 -14.0107 -13.9981 -13.9981 -9.8108 -9.8108 -9.7777 -9.7777 -4.5821 -4.5821 -4.2080 -4.2080 -4.1775 -4.1775 -3.8834 -3.8834 -2.9229 -2.9229 -2.8715 -2.8715 -2.8460 -2.8460 -2.7912 -2.7912 -2.7120 -2.7120 -2.7091 -2.7091 -1.7186 -1.7186 -1.5897 -1.5897 -1.1149 -1.1149 -0.9065 -0.9065 -0.8204 -0.8204 -0.5969 -0.5969 -0.4615 -0.4615 -0.3246 -0.3246 -0.2777 -0.2777 -0.0582 -0.0582 0.8123 0.8123 0.8861 0.8861 0.9090 0.9090 1.6009 1.6009 1.7677 1.7677 2.0221 2.0221 2.0564 2.0564 2.1410 2.1410 2.3010 2.3010 2.4306 2.4306 2.6979 2.6979 2.9754 2.9754 3.0001 3.0001 3.2183 3.2183 3.3472 3.3472 4.5763 4.5763 4.8092 4.8092 6.3335 6.3335 6.9054 6.9054 8.3318 8.3318 8.6108 8.6108 8.7212 8.7212 8.7754 8.7754 8.7990 8.7990 9.0410 9.0410 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 0.9606 0.9606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4442-0.4517 ( 23902 PWs) bands (ev): -15.4359 -15.4359 -15.4322 -15.4322 -14.1015 -14.1015 -14.0249 -14.0249 -13.9996 -13.9996 -13.9487 -13.9487 -9.8040 -9.8040 -9.7642 -9.7642 -4.6249 -4.6249 -4.2226 -4.2226 -4.2062 -4.2062 -3.8618 -3.8618 -2.9272 -2.9272 -2.9208 -2.9208 -2.8663 -2.8663 -2.8084 -2.8084 -2.7606 -2.7606 -2.7286 -2.7286 -1.7832 -1.7832 -1.3671 -1.3671 -1.2537 -1.2537 -0.9272 -0.9272 -0.6536 -0.6536 -0.5346 -0.5346 -0.4587 -0.4587 -0.3618 -0.3618 -0.1161 -0.1161 -0.0217 -0.0217 0.6341 0.6341 0.8248 0.8248 0.9412 0.9412 1.5577 1.5577 1.6764 1.6764 1.9120 1.9120 2.1836 2.1836 2.2279 2.2279 2.4360 2.4360 2.4942 2.4942 2.7340 2.7340 2.9530 2.9530 2.9886 2.9886 3.2017 3.2017 3.3622 3.3622 4.6373 4.6373 4.8154 4.8154 6.3823 6.3823 7.1419 7.1419 7.9405 7.9405 8.5325 8.5325 8.7780 8.7780 8.9344 8.9344 8.9465 8.9465 8.9999 8.9999 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 0.2151 0.2151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4442-0.1506 ( 23920 PWs) bands (ev): -15.4443 -15.4443 -15.4244 -15.4244 -14.1501 -14.1501 -14.0109 -14.0109 -14.0022 -14.0022 -13.9108 -13.9108 -9.7932 -9.7932 -9.7425 -9.7425 -4.8287 -4.8287 -4.2873 -4.2873 -4.2124 -4.2124 -3.3476 -3.3476 -3.0068 -3.0068 -2.9828 -2.9828 -2.8885 -2.8885 -2.8476 -2.8476 -2.8145 -2.8145 -2.7489 -2.7489 -2.3411 -2.3411 -1.4098 -1.4098 -1.2861 -1.2861 -0.5308 -0.5308 -0.4720 -0.4720 -0.4616 -0.4616 -0.4489 -0.4489 -0.4290 -0.4290 0.1077 0.1077 0.2710 0.2710 0.4014 0.4014 0.8187 0.8187 0.9318 0.9318 1.3388 1.3388 1.5380 1.5380 1.7523 1.7523 1.9737 1.9737 2.4913 2.4913 2.6659 2.6659 2.6725 2.6725 2.8412 2.8412 2.9710 2.9710 2.9799 2.9799 3.2910 3.2910 3.4303 3.4303 4.4926 4.4926 4.8768 4.8768 6.5530 6.5530 7.3215 7.3215 7.6985 7.6985 8.7511 8.7511 8.8027 8.8027 8.8347 8.8347 8.8403 8.8403 8.9530 8.9530 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.6197 ev ! total energy = -471.42759574 Ry Harris-Foulkes estimate = -471.42759574 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -216.00116757 Ry hartree contribution = 159.72318881 Ry xc contribution = -154.18511249 Ry ewald contribution = -260.96410212 Ry smearing contrib. (-TS) = -0.00040237 Ry convergence has been achieved in 17 iterations Writing output data file CsNiC2BrN2.save init_run : 16.26s CPU 16.48s WALL ( 1 calls) electrons : 696.43s CPU 701.22s WALL ( 1 calls) Called by init_run: wfcinit : 15.20s CPU 15.30s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 593.85s CPU 597.84s WALL ( 17 calls) sum_band : 97.69s CPU 98.41s WALL ( 17 calls) v_of_rho : 0.27s CPU 0.27s WALL ( 18 calls) v_h : 0.02s CPU 0.02s WALL ( 18 calls) v_xc : 0.25s CPU 0.25s WALL ( 18 calls) newd : 4.36s CPU 4.39s WALL ( 18 calls) mix_rho : 0.21s CPU 0.22s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.61s CPU 1.55s WALL ( 1400 calls) cegterg : 570.21s CPU 573.69s WALL ( 680 calls) Called by sum_band: sum_band:bec : 3.03s CPU 3.04s WALL ( 680 calls) addusdens : 0.94s CPU 0.94s WALL ( 17 calls) Called by *egterg: h_psi : 451.26s CPU 454.70s WALL ( 3040 calls) s_psi : 14.33s CPU 14.37s WALL ( 3040 calls) g_psi : 0.50s CPU 0.45s WALL ( 2320 calls) cdiaghg : 70.67s CPU 70.71s WALL ( 3000 calls) cegterg:over : 16.39s CPU 16.42s WALL ( 2320 calls) cegterg:upda : 13.31s CPU 13.45s WALL ( 2320 calls) cegterg:last : 5.37s CPU 5.29s WALL ( 680 calls) cdiaghg:chol : 3.10s CPU 2.92s WALL ( 3000 calls) cdiaghg:inve : 1.91s CPU 2.06s WALL ( 3000 calls) cdiaghg:para : 4.83s CPU 4.74s WALL ( 6000 calls) Called by h_psi: h_psi:vloc : 408.06s CPU 411.32s WALL ( 3040 calls) h_psi:vnl : 42.55s CPU 42.68s WALL ( 3040 calls) add_vuspsi : 22.16s CPU 22.26s WALL ( 3040 calls) General routines calbec : 28.28s CPU 28.28s WALL ( 3720 calls) fft : 0.68s CPU 0.66s WALL ( 542 calls) ffts : 0.18s CPU 0.17s WALL ( 140 calls) fftw : 471.02s CPU 475.15s WALL ( 861856 calls) interpolate : 0.34s CPU 0.35s WALL ( 140 calls) Parallel routines fft_scatter : 226.77s CPU 228.68s WALL ( 862538 calls) PWSCF : 12m13.67s CPU 12m27.35s WALL This run was terminated on: 4:37: 4 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=