Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:34 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 71 40 11 2612 1088 167 Max 72 41 12 2616 1119 170 Sum 5153 2901 823 188171 79325 12083 bravais-lattice index = 14 lattice parameter (alat) = 14.0969 a.u. unit-cell volume = 1883.4093 (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 = 46.0000 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)= 14.096852 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.544390 celldm(5)= -0.544390 celldm(6)= 0.088780 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.088780 0.996051 0.000000 ) a(3) = ( -0.544390 -0.498026 0.674989 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.089132 0.740753 ) b(2) = ( 0.000000 1.003964 0.740753 ) b(3) = ( 0.000000 0.000000 1.481506 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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. # 2 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. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Ni 10.00 58.69340 Ni( 1.00) Rb 9.00 85.46780 Rb( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 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 0.2963012), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5926024), wk = 0.0250000 k( 4) = ( 0.0000000 0.2509911 0.1851883), wk = 0.0250000 k( 5) = ( 0.0000000 0.2509911 0.4814895), wk = 0.0250000 k( 6) = ( 0.0000000 0.2509911 0.7777907), wk = 0.0250000 k( 7) = ( 0.0000000 0.2509911 -0.4074142), wk = 0.0250000 k( 8) = ( 0.0000000 0.2509911 -0.1111130), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5019822 -0.3703765), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5019822 -0.0740753), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5019822 0.2222259), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0222830 0.1851883), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0222830 0.4814895), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0222830 0.7777907), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0222830 -0.4074142), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0222830 -0.1111130), wk = 0.0250000 k( 17) = ( 0.2500000 0.2287081 0.3703765), wk = 0.0250000 k( 18) = ( 0.2500000 0.2287081 0.6666777), wk = 0.0250000 k( 19) = ( 0.2500000 0.2287081 0.9629789), wk = 0.0250000 k( 20) = ( 0.2500000 0.2287081 -0.2222259), wk = 0.0250000 k( 21) = ( 0.2500000 0.2287081 0.0740753), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5242652 -0.1851883), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5242652 0.1111130), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5242652 0.4074142), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5242652 -0.7777907), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5242652 -0.4814895), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2732741 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2732741 0.2963012), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2732741 0.5926024), wk = 0.0500000 k( 30) = ( -0.5000000 0.0445661 -0.3703765), wk = 0.0125000 k( 31) = ( -0.5000000 0.0445661 -0.0740753), wk = 0.0250000 k( 32) = ( -0.5000000 0.0445661 0.2222259), wk = 0.0250000 k( 33) = ( -0.5000000 0.2955572 -0.1851883), wk = 0.0250000 k( 34) = ( -0.5000000 0.2955572 0.1111130), wk = 0.0250000 k( 35) = ( -0.5000000 0.2955572 0.4074142), wk = 0.0250000 k( 36) = ( -0.5000000 0.2955572 -0.7777907), wk = 0.0250000 k( 37) = ( -0.5000000 0.2955572 -0.4814895), wk = 0.0250000 k( 38) = ( -0.5000000 -0.4574161 -0.7407530), wk = 0.0125000 k( 39) = ( -0.5000000 -0.4574161 -0.4444518), wk = 0.0250000 k( 40) = ( -0.5000000 -0.4574161 -0.1481506), 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: 188171 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 79325 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 290, 106) NL pseudopotentials 0.70 Mb ( 145, 316) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.02 Mb ( 2614) G-vector shells 0.01 Mb ( 1256) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.88 Mb ( 290, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 1.02 Mb ( 316, 2, 106) Arrays for rho mixing 1.60 Mb ( 13122, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 87.95359, renormalised to 88.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 17.9 secs per-process dynamical memory: 94.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 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 35.9 secs total energy = -519.92224909 Ry Harris-Foulkes estimate = -521.05736132 Ry estimated scf accuracy < 1.63937617 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-03, avg # of iterations = 4.3 total cpu time spent up to now is 59.6 secs total energy = -518.29265185 Ry Harris-Foulkes estimate = -521.42675454 Ry estimated scf accuracy < 13.93005655 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-03, avg # of iterations = 3.1 total cpu time spent up to now is 80.9 secs total energy = -519.76091373 Ry Harris-Foulkes estimate = -521.57935234 Ry estimated scf accuracy < 11.72506831 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-03, avg # of iterations = 2.9 total cpu time spent up to now is 100.3 secs total energy = -520.26980550 Ry Harris-Foulkes estimate = -520.90255529 Ry estimated scf accuracy < 2.49099316 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-03, avg # of iterations = 2.0 total cpu time spent up to now is 116.9 secs total energy = -520.48769107 Ry Harris-Foulkes estimate = -520.55011468 Ry estimated scf accuracy < 0.25179909 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-04, avg # of iterations = 3.1 total cpu time spent up to now is 134.1 secs total energy = -520.49759233 Ry Harris-Foulkes estimate = -520.51484083 Ry estimated scf accuracy < 0.07422022 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-05, avg # of iterations = 3.0 total cpu time spent up to now is 151.2 secs total energy = -520.49470528 Ry Harris-Foulkes estimate = -520.50377495 Ry estimated scf accuracy < 0.02369667 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-05, avg # of iterations = 5.1 total cpu time spent up to now is 172.2 secs total energy = -520.49756203 Ry Harris-Foulkes estimate = -520.50167519 Ry estimated scf accuracy < 0.02370567 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-05, avg # of iterations = 1.0 total cpu time spent up to now is 187.5 secs total energy = -520.49971328 Ry Harris-Foulkes estimate = -520.49992633 Ry estimated scf accuracy < 0.00125332 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 5.0 total cpu time spent up to now is 207.5 secs total energy = -520.49968995 Ry Harris-Foulkes estimate = -520.49994719 Ry estimated scf accuracy < 0.00126143 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 1.0 total cpu time spent up to now is 223.0 secs total energy = -520.49978105 Ry Harris-Foulkes estimate = -520.49979122 Ry estimated scf accuracy < 0.00005510 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-08, avg # of iterations = 3.0 total cpu time spent up to now is 240.8 secs total energy = -520.49978704 Ry Harris-Foulkes estimate = -520.49978825 Ry estimated scf accuracy < 0.00000352 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-09, avg # of iterations = 2.9 total cpu time spent up to now is 262.0 secs total energy = -520.49978791 Ry Harris-Foulkes estimate = -520.49978802 Ry estimated scf accuracy < 0.00000048 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-10, avg # of iterations = 2.0 total cpu time spent up to now is 278.8 secs total energy = -520.49978795 Ry Harris-Foulkes estimate = -520.49978797 Ry estimated scf accuracy < 0.00000008 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-11, avg # of iterations = 2.0 total cpu time spent up to now is 295.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9939 PWs) bands (ev): -23.0675 -23.0675 -23.0640 -23.0640 -15.0644 -15.0644 -14.9101 -14.9101 -14.9058 -14.9058 -14.8081 -14.8081 -10.6110 -10.6110 -10.5637 -10.5637 -7.7735 -7.7735 -7.7419 -7.7419 -6.9231 -6.9231 -6.8925 -6.8925 -6.8898 -6.8898 -6.8352 -6.8352 -5.7626 -5.7626 -3.8023 -3.8023 -3.7785 -3.7785 -3.6050 -3.6050 -3.4660 -3.4660 -2.2424 -2.2424 -2.0974 -2.0974 -1.5793 -1.5793 -1.3537 -1.3537 -1.3502 -1.3502 -1.2632 -1.2632 -1.2339 -1.2339 -0.6452 -0.6452 -0.4342 -0.4342 -0.4235 -0.4235 -0.0365 -0.0365 -0.0030 -0.0030 0.6845 0.6845 1.1485 1.1485 1.2131 1.2131 1.2858 1.2858 1.4112 1.4112 1.4839 1.4839 1.6628 1.6628 1.7458 1.7458 2.2072 2.2072 2.3623 2.3623 2.5126 2.5126 2.6117 2.6117 3.7606 3.7606 3.9679 3.9679 5.4504 5.4504 5.8840 5.8840 6.9481 6.9481 7.0596 7.0596 7.9053 7.9053 7.9212 7.9212 8.0176 8.0176 8.0233 8.0233 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 0.0248 0.0248 0.0000 0.0000 0.0000 0.0000 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 0.2963 ( 9899 PWs) bands (ev): -23.0669 -23.0669 -23.0645 -23.0645 -15.0377 -15.0377 -14.9188 -14.9188 -14.9072 -14.9072 -14.8281 -14.8281 -10.6191 -10.6191 -10.5739 -10.5739 -7.7598 -7.7598 -7.7373 -7.7373 -6.9120 -6.9120 -6.8880 -6.8880 -6.8654 -6.8654 -6.8302 -6.8302 -5.6040 -5.6040 -4.3644 -4.3644 -3.7434 -3.7434 -3.6089 -3.6089 -2.8714 -2.8714 -2.1550 -2.1550 -2.1116 -2.1116 -1.5889 -1.5889 -1.5289 -1.5289 -1.3853 -1.3853 -1.3645 -1.3645 -1.2471 -1.2471 -0.7956 -0.7956 -0.7618 -0.7618 -0.3293 -0.3293 0.0109 0.0109 0.0162 0.0162 0.9829 0.9829 0.9962 0.9962 1.2071 1.2071 1.2619 1.2619 1.3276 1.3276 1.4257 1.4257 1.6785 1.6785 1.7842 1.7842 2.1784 2.1784 2.3629 2.3629 2.4775 2.4775 2.5829 2.5829 3.8568 3.8568 4.0227 4.0227 5.7721 5.7721 5.7960 5.7960 7.0835 7.0835 7.4692 7.4692 7.8937 7.8937 7.9392 7.9392 8.0515 8.0515 8.1550 8.1550 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 0.9890 0.9890 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 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 0.5926 ( 9908 PWs) bands (ev): -23.0660 -23.0660 -23.0653 -23.0653 -14.9760 -14.9760 -14.9290 -14.9290 -14.9094 -14.9094 -14.8827 -14.8827 -10.6322 -10.6322 -10.5903 -10.5903 -7.7378 -7.7378 -7.7301 -7.7301 -6.8935 -6.8935 -6.8802 -6.8802 -6.8263 -6.8263 -6.8217 -6.8217 -5.3612 -5.3612 -4.6677 -4.6677 -3.6612 -3.6612 -3.6204 -3.6204 -2.4836 -2.4836 -2.3868 -2.3868 -1.9525 -1.9525 -1.9376 -1.9376 -1.6207 -1.6207 -1.4424 -1.4424 -1.3714 -1.3714 -1.1220 -1.1220 -1.1068 -1.1068 -1.0192 -1.0192 -0.0608 -0.0608 0.0173 0.0173 0.0675 0.0675 0.8621 0.8621 0.9198 0.9198 1.1788 1.1788 1.2276 1.2276 1.2723 1.2723 1.3600 1.3600 1.6768 1.6768 1.9279 1.9279 2.1918 2.1918 2.3448 2.3448 2.5084 2.5084 2.6007 2.6007 3.8837 3.8837 4.0812 4.0812 5.7069 5.7069 6.1845 6.1845 7.5124 7.5124 7.9972 7.9972 8.0296 8.0296 8.0427 8.0428 8.2139 8.2140 8.3866 8.4557 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 0.9253 0.9253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2510 0.1852 ( 9923 PWs) bands (ev): -23.0670 -23.0670 -23.0645 -23.0645 -15.0436 -15.0436 -14.9308 -14.9308 -14.8939 -14.8939 -14.8229 -14.8229 -10.6163 -10.6163 -10.5749 -10.5749 -7.7609 -7.7609 -7.7387 -7.7387 -6.9114 -6.9114 -6.8900 -6.8900 -6.8685 -6.8685 -6.8309 -6.8309 -5.6148 -5.6148 -4.3410 -4.3410 -3.7411 -3.7411 -3.6077 -3.6077 -2.9306 -2.9306 -2.1933 -2.1933 -2.0904 -2.0904 -1.5190 -1.5190 -1.4525 -1.4525 -1.4124 -1.4124 -1.3541 -1.3541 -1.2673 -1.2673 -0.7722 -0.7722 -0.6767 -0.6767 -0.4006 -0.4006 0.0004 0.0004 0.0407 0.0407 0.8027 0.8027 0.9312 0.9312 1.1934 1.1934 1.2705 1.2705 1.3400 1.3400 1.4294 1.4294 1.7089 1.7089 1.7982 1.7982 2.1738 2.1738 2.4714 2.4714 2.5526 2.5526 2.5775 2.5775 3.8369 3.8369 3.8727 3.8727 5.8209 5.8209 5.9091 5.9091 7.0408 7.0408 7.4944 7.4944 7.8656 7.8656 7.9472 7.9472 8.0267 8.0267 8.2824 8.2824 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 0.9974 0.9974 0.9654 0.9654 0.0000 0.0000 0.0000 0.0000 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 0.2510 0.4815 ( 9918 PWs) bands (ev): -23.0660 -23.0660 -23.0653 -23.0653 -14.9967 -14.9967 -14.9572 -14.9572 -14.8802 -14.8802 -14.8611 -14.8611 -10.6259 -10.6259 -10.5869 -10.5869 -7.7427 -7.7427 -7.7353 -7.7353 -6.8968 -6.8968 -6.8857 -6.8857 -6.8354 -6.8354 -6.8286 -6.8286 -5.3835 -5.3835 -4.7071 -4.7071 -3.6714 -3.6714 -3.6249 -3.6249 -2.5000 -2.5000 -2.2617 -2.2617 -2.0275 -2.0275 -1.8515 -1.8515 -1.5521 -1.5521 -1.4262 -1.4262 -1.3832 -1.3832 -1.1052 -1.1052 -1.0120 -1.0120 -0.9833 -0.9833 -0.1954 -0.1954 0.0054 0.0054 0.0730 0.0730 0.6989 0.6989 1.0289 1.0289 1.1803 1.1803 1.2164 1.2164 1.2770 1.2770 1.3621 1.3621 1.7420 1.7420 1.8697 1.8697 2.1577 2.1577 2.4492 2.4492 2.5285 2.5285 2.5827 2.5827 3.8625 3.8625 4.0000 4.0000 5.7184 5.7184 6.2809 6.2809 7.2689 7.2689 7.8309 7.8309 7.8957 7.8957 8.1156 8.1156 8.2323 8.2323 8.4969 8.4970 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 0.9833 0.9833 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 0.2510 0.7778 ( 9925 PWs) bands (ev): -23.0657 -23.0657 -23.0656 -23.0656 -14.9834 -14.9834 -14.9310 -14.9310 -14.9092 -14.9092 -14.8732 -14.8732 -10.6304 -10.6304 -10.5924 -10.5924 -7.7351 -7.7351 -7.7330 -7.7330 -6.8891 -6.8891 -6.8828 -6.8828 -6.8286 -6.8286 -6.8211 -6.8211 -5.3433 -5.3433 -4.6917 -4.6917 -3.6538 -3.6538 -3.6309 -3.6309 -2.5243 -2.5243 -2.3237 -2.3237 -2.0404 -2.0404 -1.8765 -1.8765 -1.6064 -1.6064 -1.4077 -1.4077 -1.2841 -1.2841 -1.2197 -1.2197 -1.0942 -1.0942 -0.9955 -0.9955 -0.0630 -0.0630 0.0157 0.0157 0.0947 0.0947 0.6892 0.6892 0.8463 0.8463 1.1810 1.1810 1.2358 1.2358 1.2728 1.2728 1.3306 1.3306 1.7468 1.7468 1.9306 1.9306 2.1855 2.1855 2.4652 2.4652 2.5120 2.5120 2.6116 2.6116 3.8651 3.8651 3.9810 3.9810 5.7066 5.7066 6.3878 6.3878 7.4447 7.4447 7.9129 7.9129 8.0810 8.0810 8.2398 8.2398 8.2554 8.2554 8.3329 8.3329 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 0.9798 0.9798 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 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 0.2510-0.4074 ( 9916 PWs) bands (ev): -23.0663 -23.0663 -23.0651 -23.0651 -15.0097 -15.0097 -14.9534 -14.9534 -14.8818 -14.8818 -14.8491 -14.8491 -10.6234 -10.6234 -10.5839 -10.5839 -7.7473 -7.7473 -7.7363 -7.7363 -6.9008 -6.9008 -6.8871 -6.8871 -6.8436 -6.8436 -6.8289 -6.8289 -5.4331 -5.4331 -4.6585 -4.6585 -3.6876 -3.6876 -3.6192 -3.6192 -2.5806 -2.5806 -2.1881 -2.1881 -2.0610 -2.0610 -1.7736 -1.7736 -1.5214 -1.5214 -1.4567 -1.4567 -1.3764 -1.3764 -1.1490 -1.1490 -0.9466 -0.9466 -0.9155 -0.9155 -0.2626 -0.2626 0.0052 0.0052 0.0632 0.0632 0.7133 0.7133 1.1017 1.1017 1.1394 1.1394 1.2336 1.2336 1.2898 1.2898 1.3789 1.3789 1.7351 1.7351 1.8374 1.8374 2.1524 2.1524 2.4445 2.4445 2.5363 2.5363 2.5751 2.5751 3.8597 3.8597 3.9869 3.9869 5.7362 5.7362 6.2011 6.2011 7.1939 7.1939 7.8151 7.8151 7.8655 7.8655 8.0378 8.0378 8.0967 8.0967 8.4907 8.4907 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 0.9864 0.9864 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2510-0.1111 ( 9929 PWs) bands (ev): -23.0671 -23.0671 -23.0644 -23.0644 -15.0499 -15.0499 -14.9224 -14.9224 -14.8998 -14.8998 -14.8184 -14.8184 -10.6148 -10.6148 -10.5730 -10.5730 -7.7638 -7.7638 -7.7392 -7.7392 -6.9133 -6.9133 -6.8904 -6.8904 -6.8742 -6.8742 -6.8315 -6.8315 -5.6548 -5.6548 -4.2268 -4.2268 -3.7576 -3.7576 -3.6066 -3.6066 -3.0440 -3.0440 -2.2096 -2.2096 -2.0949 -2.0949 -1.5280 -1.5280 -1.4154 -1.4154 -1.3654 -1.3654 -1.3372 -1.3372 -1.2865 -1.2865 -0.7373 -0.7373 -0.6227 -0.6227 -0.4067 -0.4067 -0.0049 -0.0049 0.0362 0.0362 0.8411 0.8411 0.8732 0.8732 1.1749 1.1749 1.2585 1.2585 1.3594 1.3594 1.4394 1.4394 1.7135 1.7135 1.8005 1.8005 2.1842 2.1842 2.4848 2.4848 2.5520 2.5520 2.5877 2.5877 3.8122 3.8122 3.8519 3.8519 5.8314 5.8314 5.8492 5.8492 7.0177 7.0177 7.4011 7.4011 7.8977 7.8977 7.9863 7.9863 8.0023 8.0023 8.1967 8.1967 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 0.9996 0.9996 0.9922 0.9922 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5020-0.3704 ( 9904 PWs) bands (ev): -23.0657 -23.0657 -23.0657 -23.0657 -15.0042 -15.0042 -14.9720 -14.9720 -14.8647 -14.8647 -14.8531 -14.8531 -10.6213 -10.6213 -10.5862 -10.5862 -7.7422 -7.7422 -7.7418 -7.7418 -6.8945 -6.8945 -6.8940 -6.8940 -6.8361 -6.8361 -6.8355 -6.8355 -5.3748 -5.3748 -4.7626 -4.7626 -3.6751 -3.6751 -3.6246 -3.6246 -2.5148 -2.5148 -2.1681 -2.1681 -2.0655 -2.0655 -1.7105 -1.7105 -1.6000 -1.6000 -1.4298 -1.4298 -1.3805 -1.3805 -1.0653 -1.0653 -1.0200 -1.0200 -0.8836 -0.8836 -0.3297 -0.3297 -0.0112 -0.0112 0.1237 0.1237 0.5102 0.5102 1.1149 1.1149 1.1307 1.1307 1.2608 1.2608 1.2950 1.2950 1.3672 1.3672 1.7447 1.7447 1.8437 1.8437 2.1302 2.1302 2.4255 2.4255 2.5471 2.5471 2.7225 2.7225 3.7390 3.7390 3.9992 3.9992 5.7393 5.7393 6.4069 6.4069 7.1571 7.1571 7.7471 7.7471 7.8187 7.8187 8.1843 8.1843 8.4454 8.4474 8.5104 8.5111 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 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5020-0.0741 ( 9920 PWs) bands (ev): -23.0664 -23.0664 -23.0650 -23.0650 -15.0226 -15.0226 -14.9302 -14.9302 -14.9020 -14.9020 -14.8391 -14.8391 -10.6214 -10.6214 -10.5862 -10.5862 -7.7480 -7.7480 -7.7357 -7.7357 -6.8968 -6.8968 -6.8878 -6.8878 -6.8503 -6.8503 -6.8257 -6.8257 -5.4733 -5.4733 -4.5494 -4.5494 -3.7132 -3.7132 -3.6140 -3.6140 -2.7267 -2.7267 -2.1672 -2.1672 -2.1149 -2.1149 -1.7206 -1.7206 -1.4614 -1.4614 -1.4323 -1.4323 -1.3307 -1.3307 -1.2129 -1.2129 -0.9017 -0.9017 -0.8796 -0.8796 -0.2700 -0.2700 0.0126 0.0126 0.1274 0.1274 0.5704 0.5704 0.9941 0.9941 1.0915 1.0915 1.2089 1.2089 1.2927 1.2927 1.3701 1.3701 1.7747 1.7747 1.8791 1.8791 2.1678 2.1678 2.4618 2.4618 2.5783 2.5783 2.7060 2.7060 3.7190 3.7190 3.9330 3.9330 5.7682 5.7682 6.3265 6.3265 7.1745 7.1745 7.8858 7.8858 8.0060 8.0061 8.1218 8.1218 8.1517 8.1517 8.3189 8.3189 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 0.2480 0.2480 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5020 0.2222 ( 9913 PWs) bands (ev): -23.0661 -23.0661 -23.0653 -23.0653 -15.0134 -15.0134 -14.9567 -14.9567 -14.8787 -14.8787 -14.8451 -14.8451 -10.6214 -10.6214 -10.5862 -10.5862 -7.7457 -7.7457 -7.7382 -7.7382 -6.8964 -6.8964 -6.8907 -6.8907 -6.8442 -6.8442 -6.8291 -6.8291 -5.4177 -5.4177 -4.6793 -4.6793 -3.6888 -3.6888 -3.6194 -3.6194 -2.5960 -2.5960 -2.1830 -2.1830 -2.0736 -2.0736 -1.7180 -1.7180 -1.5365 -1.5365 -1.4311 -1.4311 -1.3658 -1.3658 -1.1401 -1.1401 -0.9531 -0.9531 -0.8817 -0.8817 -0.3055 -0.3055 -0.0037 -0.0037 0.1255 0.1255 0.5295 0.5295 1.0784 1.0784 1.1173 1.1173 1.2346 1.2346 1.2834 1.2834 1.3732 1.3732 1.7610 1.7610 1.8564 1.8564 2.1450 2.1450 2.4414 2.4414 2.5562 2.5562 2.7170 2.7170 3.7321 3.7321 3.9731 3.9731 5.7509 5.7509 6.3748 6.3748 7.1639 7.1639 7.7978 7.7978 7.8717 7.8717 8.1584 8.1584 8.2538 8.2539 8.5001 8.5002 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 0.0170 0.0170 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0223 0.1852 ( 9923 PWs) bands (ev): -23.0670 -23.0670 -23.0645 -23.0645 -15.0436 -15.0436 -14.9308 -14.9308 -14.8939 -14.8939 -14.8229 -14.8229 -10.6163 -10.6163 -10.5749 -10.5749 -7.7609 -7.7609 -7.7387 -7.7387 -6.9114 -6.9114 -6.8900 -6.8900 -6.8685 -6.8685 -6.8309 -6.8309 -5.6148 -5.6148 -4.3410 -4.3410 -3.7411 -3.7411 -3.6077 -3.6077 -2.9306 -2.9306 -2.1933 -2.1933 -2.0904 -2.0904 -1.5190 -1.5190 -1.4525 -1.4525 -1.4124 -1.4124 -1.3541 -1.3541 -1.2673 -1.2673 -0.7722 -0.7722 -0.6767 -0.6767 -0.4006 -0.4006 0.0004 0.0004 0.0407 0.0407 0.8027 0.8027 0.9312 0.9312 1.1934 1.1934 1.2705 1.2705 1.3400 1.3400 1.4294 1.4294 1.7089 1.7089 1.7982 1.7982 2.1738 2.1738 2.4714 2.4714 2.5526 2.5526 2.5775 2.5775 3.8369 3.8369 3.8727 3.8727 5.8209 5.8209 5.9091 5.9091 7.0408 7.0408 7.4944 7.4944 7.8656 7.8656 7.9472 7.9472 8.0267 8.0267 8.2824 8.2824 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 0.9974 0.9974 0.9654 0.9654 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0223 0.4815 ( 9918 PWs) bands (ev): -23.0660 -23.0660 -23.0653 -23.0653 -14.9967 -14.9967 -14.9572 -14.9572 -14.8802 -14.8802 -14.8611 -14.8611 -10.6259 -10.6259 -10.5869 -10.5869 -7.7427 -7.7427 -7.7353 -7.7353 -6.8968 -6.8968 -6.8857 -6.8857 -6.8354 -6.8354 -6.8286 -6.8286 -5.3835 -5.3835 -4.7071 -4.7071 -3.6714 -3.6714 -3.6249 -3.6249 -2.5000 -2.5000 -2.2617 -2.2617 -2.0275 -2.0275 -1.8515 -1.8515 -1.5521 -1.5521 -1.4262 -1.4262 -1.3832 -1.3832 -1.1052 -1.1052 -1.0120 -1.0120 -0.9833 -0.9833 -0.1954 -0.1954 0.0054 0.0054 0.0730 0.0730 0.6989 0.6989 1.0289 1.0289 1.1803 1.1803 1.2164 1.2164 1.2770 1.2770 1.3621 1.3621 1.7420 1.7420 1.8697 1.8697 2.1577 2.1577 2.4492 2.4492 2.5285 2.5285 2.5827 2.5827 3.8625 3.8625 4.0000 4.0000 5.7184 5.7184 6.2809 6.2809 7.2689 7.2689 7.8309 7.8309 7.8957 7.8957 8.1156 8.1157 8.2323 8.2323 8.4969 8.4970 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 0.9833 0.9833 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 = 0.2500-0.0223 0.7778 ( 9925 PWs) bands (ev): -23.0657 -23.0657 -23.0656 -23.0656 -14.9834 -14.9834 -14.9310 -14.9310 -14.9092 -14.9092 -14.8732 -14.8732 -10.6304 -10.6304 -10.5924 -10.5924 -7.7351 -7.7351 -7.7330 -7.7330 -6.8891 -6.8891 -6.8828 -6.8828 -6.8286 -6.8286 -6.8211 -6.8211 -5.3433 -5.3433 -4.6917 -4.6917 -3.6538 -3.6538 -3.6309 -3.6309 -2.5243 -2.5243 -2.3237 -2.3237 -2.0404 -2.0404 -1.8765 -1.8765 -1.6064 -1.6064 -1.4077 -1.4077 -1.2841 -1.2841 -1.2197 -1.2197 -1.0942 -1.0942 -0.9955 -0.9955 -0.0630 -0.0630 0.0157 0.0157 0.0947 0.0947 0.6892 0.6892 0.8463 0.8463 1.1810 1.1810 1.2358 1.2358 1.2728 1.2728 1.3306 1.3306 1.7468 1.7468 1.9306 1.9306 2.1855 2.1855 2.4652 2.4652 2.5120 2.5120 2.6116 2.6116 3.8651 3.8651 3.9810 3.9810 5.7066 5.7066 6.3878 6.3878 7.4447 7.4447 7.9129 7.9129 8.0810 8.0810 8.2398 8.2398 8.2554 8.2554 8.3329 8.3329 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 0.9798 0.9798 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0223-0.4074 ( 9916 PWs) bands (ev): -23.0663 -23.0663 -23.0651 -23.0651 -15.0097 -15.0097 -14.9534 -14.9534 -14.8818 -14.8818 -14.8491 -14.8491 -10.6234 -10.6234 -10.5839 -10.5839 -7.7473 -7.7473 -7.7363 -7.7363 -6.9008 -6.9008 -6.8871 -6.8871 -6.8436 -6.8436 -6.8289 -6.8289 -5.4331 -5.4331 -4.6585 -4.6585 -3.6876 -3.6876 -3.6192 -3.6192 -2.5806 -2.5806 -2.1881 -2.1881 -2.0610 -2.0610 -1.7736 -1.7736 -1.5214 -1.5214 -1.4567 -1.4567 -1.3764 -1.3764 -1.1490 -1.1490 -0.9466 -0.9466 -0.9155 -0.9155 -0.2626 -0.2626 0.0052 0.0052 0.0632 0.0632 0.7133 0.7133 1.1017 1.1017 1.1394 1.1394 1.2336 1.2336 1.2898 1.2898 1.3789 1.3789 1.7351 1.7351 1.8374 1.8374 2.1524 2.1524 2.4445 2.4445 2.5363 2.5363 2.5751 2.5751 3.8597 3.8597 3.9869 3.9869 5.7362 5.7362 6.2011 6.2011 7.1939 7.1939 7.8151 7.8151 7.8655 7.8655 8.0378 8.0378 8.0967 8.0967 8.4907 8.4907 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 0.9864 0.9864 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0223-0.1111 ( 9929 PWs) bands (ev): -23.0671 -23.0671 -23.0644 -23.0644 -15.0499 -15.0499 -14.9224 -14.9224 -14.8998 -14.8998 -14.8184 -14.8184 -10.6148 -10.6148 -10.5730 -10.5730 -7.7638 -7.7638 -7.7392 -7.7392 -6.9133 -6.9133 -6.8904 -6.8904 -6.8742 -6.8742 -6.8315 -6.8315 -5.6548 -5.6548 -4.2268 -4.2268 -3.7576 -3.7576 -3.6066 -3.6066 -3.0440 -3.0440 -2.2096 -2.2096 -2.0949 -2.0949 -1.5280 -1.5280 -1.4154 -1.4154 -1.3654 -1.3654 -1.3372 -1.3372 -1.2865 -1.2865 -0.7373 -0.7373 -0.6227 -0.6227 -0.4067 -0.4067 -0.0049 -0.0049 0.0362 0.0362 0.8411 0.8411 0.8732 0.8732 1.1749 1.1749 1.2585 1.2585 1.3594 1.3594 1.4394 1.4394 1.7135 1.7135 1.8005 1.8005 2.1842 2.1842 2.4848 2.4848 2.5520 2.5520 2.5877 2.5877 3.8122 3.8122 3.8519 3.8519 5.8314 5.8314 5.8492 5.8492 7.0177 7.0177 7.4011 7.4011 7.8977 7.8977 7.9863 7.9863 8.0023 8.0023 8.1967 8.1967 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 0.9996 0.9996 0.9922 0.9922 0.0000 0.0000 0.0000 0.0000 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 0.2287 0.3704 ( 9927 PWs) bands (ev): -23.0664 -23.0664 -23.0649 -23.0649 -15.0236 -15.0236 -14.9237 -14.9237 -14.9080 -14.9080 -14.8386 -14.8386 -10.6214 -10.6214 -10.5862 -10.5862 -7.7483 -7.7483 -7.7354 -7.7354 -6.8968 -6.8968 -6.8874 -6.8874 -6.8513 -6.8513 -6.8252 -6.8252 -5.4811 -5.4811 -4.5296 -4.5296 -3.7140 -3.7140 -3.6147 -3.6147 -2.7477 -2.7477 -2.1545 -2.1545 -2.1327 -2.1327 -1.7226 -1.7226 -1.4496 -1.4496 -1.4329 -1.4329 -1.3177 -1.3177 -1.2301 -1.2301 -0.8937 -0.8937 -0.8804 -0.8804 -0.2632 -0.2632 0.0159 0.0159 0.1272 0.1272 0.5793 0.5793 0.9784 0.9784 1.0868 1.0868 1.2055 1.2055 1.2946 1.2946 1.3692 1.3692 1.7742 1.7742 1.8845 1.8845 2.1717 2.1717 2.4611 2.4611 2.5865 2.5865 2.7040 2.7040 3.7179 3.7179 3.9248 3.9248 5.7710 5.7710 6.3188 6.3188 7.1760 7.1760 7.8991 7.8991 8.0416 8.0416 8.1340 8.1340 8.1528 8.1528 8.2377 8.2377 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 0.3773 0.3773 0.0000 0.0000 0.0000 0.0000 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 0.2287 0.6667 ( 9896 PWs) bands (ev): -23.0657 -23.0657 -23.0656 -23.0656 -14.9638 -14.9638 -14.9257 -14.9257 -14.9093 -14.9093 -14.8989 -14.8989 -10.6305 -10.6305 -10.5962 -10.5962 -7.7325 -7.7325 -7.7314 -7.7314 -6.8856 -6.8856 -6.8843 -6.8843 -6.8214 -6.8214 -6.8202 -6.8202 -5.3318 -5.3318 -4.6825 -4.6825 -3.6374 -3.6374 -3.6348 -3.6348 -2.4940 -2.4940 -2.4147 -2.4147 -1.9493 -1.9493 -1.9260 -1.9260 -1.6749 -1.6749 -1.3498 -1.3498 -1.3366 -1.3366 -1.1714 -1.1714 -1.1622 -1.1622 -1.0898 -1.0898 0.0236 0.0236 0.0436 0.0436 0.1667 0.1667 0.6528 0.6528 0.9445 0.9445 0.9759 0.9759 1.2568 1.2568 1.2921 1.2921 1.3070 1.3070 1.8252 1.8252 1.8819 1.8819 2.2005 2.2005 2.5087 2.5087 2.5873 2.5873 2.6950 2.6950 3.6821 3.6821 3.9609 3.9609 5.6701 5.6701 6.4172 6.4172 7.6287 7.6287 8.0092 8.0092 8.0807 8.0807 8.0895 8.0895 8.2077 8.2077 8.2334 8.2335 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 0.0407 0.0407 0.0000 0.0000 0.0000 0.0000 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 0.2287 0.9630 ( 9914 PWs) bands (ev): -23.0660 -23.0660 -23.0654 -23.0654 -14.9914 -14.9914 -14.9298 -14.9298 -14.9088 -14.9088 -14.8663 -14.8663 -10.6270 -10.6270 -10.5924 -10.5924 -7.7385 -7.7385 -7.7329 -7.7329 -6.8901 -6.8901 -6.8853 -6.8853 -6.8328 -6.8328 -6.8221 -6.8221 -5.3709 -5.3709 -4.6697 -4.6697 -3.6677 -3.6677 -3.6246 -3.6246 -2.5499 -2.5499 -2.2862 -2.2862 -2.0412 -2.0412 -1.8852 -1.8852 -1.5726 -1.5726 -1.3941 -1.3941 -1.3306 -1.3306 -1.1813 -1.1813 -1.0602 -1.0602 -1.0190 -1.0190 -0.1018 -0.1018 0.0340 0.0340 0.1550 0.1550 0.6075 0.6075 0.9609 0.9609 1.0970 1.0970 1.2259 1.2259 1.2734 1.2734 1.3277 1.3277 1.8030 1.8030 1.8798 1.8798 2.1815 2.1815 2.4787 2.4787 2.5816 2.5816 2.7019 2.7019 3.7008 3.7008 3.9625 3.9625 5.7012 5.7012 6.3991 6.3991 7.3869 7.3869 7.9032 7.9032 8.0830 8.0830 8.1411 8.1411 8.2621 8.2621 8.3387 8.3387 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 0.0364 0.0364 0.0000 0.0000 0.0000 0.0000 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 0.2287-0.2222 ( 9929 PWs) bands (ev): -23.0669 -23.0669 -23.0645 -23.0645 -15.0488 -15.0488 -14.9163 -14.9163 -14.9072 -14.9072 -14.8191 -14.8191 -10.6159 -10.6159 -10.5800 -10.5800 -7.7581 -7.7581 -7.7379 -7.7379 -6.9032 -6.9032 -6.8894 -6.8894 -6.8698 -6.8698 -6.8283 -6.8283 -5.6086 -5.6086 -4.2533 -4.2533 -3.7566 -3.7566 -3.6087 -3.6087 -3.0562 -3.0562 -2.2330 -2.2330 -2.1004 -2.1004 -1.4719 -1.4719 -1.4569 -1.4569 -1.3565 -1.3565 -1.2937 -1.2937 -1.2777 -1.2777 -0.7640 -0.7640 -0.6614 -0.6614 -0.3845 -0.3845 -0.0085 -0.0085 0.0989 0.0989 0.5825 0.5825 0.8788 0.8788 0.9998 0.9998 1.1535 1.1535 1.3540 1.3540 1.4191 1.4191 1.7954 1.7954 1.8979 1.8979 2.1840 2.1840 2.4839 2.4839 2.6012 2.6012 2.6955 2.6955 3.7233 3.7233 3.8414 3.8414 5.8594 5.8594 6.1888 6.1888 7.0421 7.0421 7.7465 7.7465 7.9879 7.9879 8.1054 8.1054 8.1096 8.1096 8.1689 8.1689 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 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 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 0.2287 0.0741 ( 9937 PWs) bands (ev): -23.0672 -23.0672 -23.0643 -23.0643 -15.0625 -15.0625 -14.9116 -14.9116 -14.9067 -14.9067 -14.8091 -14.8091 -10.6125 -10.6125 -10.5762 -10.5762 -7.7643 -7.7643 -7.7395 -7.7395 -6.9070 -6.9070 -6.8905 -6.8905 -6.8815 -6.8815 -6.8302 -6.8302 -5.6871 -5.6871 -3.9040 -3.9040 -3.7809 -3.7809 -3.6060 -3.6060 -3.4256 -3.4256 -2.2788 -2.2788 -2.0965 -2.0965 -1.4682 -1.4682 -1.3359 -1.3359 -1.3254 -1.3254 -1.2790 -1.2790 -1.2536 -1.2536 -0.6806 -0.6806 -0.4783 -0.4783 -0.4386 -0.4386 -0.0330 -0.0330 0.0806 0.0806 0.6079 0.6079 0.7091 0.7091 0.9884 0.9884 1.0710 1.0710 1.3905 1.3905 1.4518 1.4518 1.8300 1.8300 1.9176 1.9176 2.2002 2.2002 2.5128 2.5128 2.6228 2.6228 2.6797 2.6797 3.7204 3.7204 3.7707 3.7707 5.9194 5.9194 6.0914 6.0914 6.9808 6.9808 7.5514 7.5514 8.0541 8.0541 8.0705 8.0705 8.1253 8.1253 8.1415 8.1415 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 = 0.2500-0.5243-0.1852 ( 9923 PWs) bands (ev): -23.0658 -23.0658 -23.0655 -23.0655 -14.9872 -14.9872 -14.9551 -14.9551 -14.8827 -14.8827 -14.8709 -14.8709 -10.6280 -10.6280 -10.5895 -10.5895 -7.7388 -7.7388 -7.7345 -7.7345 -6.8932 -6.8932 -6.8844 -6.8844 -6.8288 -6.8288 -6.8283 -6.8283 -5.3552 -5.3552 -4.7181 -4.7181 -3.6602 -3.6602 -3.6290 -3.6290 -2.4542 -2.4542 -2.3382 -2.3382 -2.0088 -2.0088 -1.8901 -1.8901 -1.5774 -1.5774 -1.4068 -1.4068 -1.3734 -1.3734 -1.1028 -1.1028 -1.0414 -1.0414 -1.0323 -1.0323 -0.1330 -0.1330 0.0072 0.0072 0.0826 0.0826 0.6906 0.6906 0.9519 0.9519 1.1892 1.1892 1.2208 1.2208 1.2710 1.2710 1.3472 1.3472 1.7427 1.7427 1.9013 1.9013 2.1679 2.1679 2.4561 2.4561 2.5192 2.5192 2.5960 2.5960 3.8590 3.8590 4.0026 4.0026 5.7095 5.7095 6.3375 6.3375 7.3451 7.3451 7.8606 7.8606 7.9348 7.9348 8.1487 8.1487 8.3663 8.3663 8.5003 8.5003 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 0.9870 0.9870 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5243 0.1111 ( 9920 PWs) bands (ev): -23.0660 -23.0660 -23.0654 -23.0654 -14.9843 -14.9843 -14.9441 -14.9441 -14.8944 -14.8944 -14.8736 -14.8736 -10.6290 -10.6290 -10.5904 -10.5904 -7.7388 -7.7388 -7.7324 -7.7324 -6.8932 -6.8932 -6.8830 -6.8830 -6.8292 -6.8292 -6.8245 -6.8245 -5.3629 -5.3629 -4.6898 -4.6898 -3.6645 -3.6645 -3.6233 -3.6233 -2.4733 -2.4733 -2.3532 -2.3532 -1.9843 -1.9843 -1.9198 -1.9198 -1.5894 -1.5894 -1.4079 -1.4079 -1.3807 -1.3807 -1.1025 -1.1025 -1.0699 -1.0699 -1.0461 -1.0461 -0.0959 -0.0959 0.0283 0.0283 0.0812 0.0812 0.7447 0.7447 0.9513 0.9513 1.1459 1.1459 1.2357 1.2357 1.2637 1.2637 1.3452 1.3452 1.7424 1.7424 1.8995 1.8995 2.1790 2.1790 2.4687 2.4687 2.5227 2.5227 2.5988 2.5988 3.8308 3.8308 4.0055 4.0055 5.6999 5.6999 6.2949 6.2949 7.4074 7.4074 7.9072 7.9072 7.9744 7.9744 8.1035 8.1035 8.3081 8.3081 8.4159 8.4159 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 0.9983 0.9983 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 = 0.2500-0.5243 0.4074 ( 9921 PWs) bands (ev): -23.0662 -23.0662 -23.0652 -23.0652 -15.0224 -15.0224 -14.9479 -14.9479 -14.8857 -14.8857 -14.8379 -14.8379 -10.6237 -10.6237 -10.5855 -10.5855 -7.7450 -7.7450 -7.7379 -7.7379 -6.8925 -6.8925 -6.8899 -6.8899 -6.8481 -6.8481 -6.8265 -6.8265 -5.4319 -5.4319 -4.6235 -4.6235 -3.6992 -3.6992 -3.6173 -3.6173 -2.6901 -2.6901 -2.2044 -2.2044 -2.0873 -2.0873 -1.6653 -1.6653 -1.5018 -1.5018 -1.3950 -1.3950 -1.3474 -1.3474 -1.1537 -1.1537 -0.9231 -0.9231 -0.8487 -0.8487 -0.3278 -0.3278 -0.0071 -0.0071 0.0762 0.0762 0.5362 0.5362 0.9614 0.9614 1.0722 1.0722 1.1831 1.1831 1.2953 1.2953 1.3899 1.3899 1.7912 1.7912 1.9138 1.9138 2.1525 2.1525 2.4255 2.4255 2.5324 2.5324 2.5977 2.5977 3.9362 3.9362 3.9547 3.9547 5.7849 5.7849 6.4511 6.4511 7.1434 7.1434 7.8696 7.8696 7.9284 7.9284 8.2382 8.2382 8.4826 8.4826 8.5295 8.5295 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 0.2068 0.2068 0.0630 0.0630 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5243-0.7778 ( 9944 PWs) bands (ev): -23.0668 -23.0668 -23.0646 -23.0646 -15.0530 -15.0530 -14.9153 -14.9153 -14.9077 -14.9077 -14.8157 -14.8157 -10.6197 -10.6197 -10.5816 -10.5816 -7.7546 -7.7546 -7.7374 -7.7374 -6.8945 -6.8945 -6.8889 -6.8889 -6.8693 -6.8693 -6.8260 -6.8260 -5.5890 -5.5890 -4.2023 -4.2023 -3.7635 -3.7635 -3.6082 -3.6082 -3.1552 -3.1552 -2.2765 -2.2765 -2.0967 -2.0967 -1.4259 -1.4259 -1.3796 -1.3796 -1.3440 -1.3440 -1.2829 -1.2829 -1.2582 -1.2582 -0.7583 -0.7583 -0.6189 -0.6189 -0.4168 -0.4168 -0.0192 -0.0192 0.0732 0.0732 0.4573 0.4573 0.8278 0.8278 0.8926 0.8926 1.0298 1.0298 1.3574 1.3574 1.4180 1.4180 1.8644 1.8644 1.9660 1.9660 2.1861 2.1861 2.4298 2.4298 2.5588 2.5588 2.6283 2.6283 3.8212 3.8212 3.9734 3.9734 5.9016 5.9016 6.4236 6.4236 7.0371 7.0371 8.0907 8.0907 8.1076 8.1076 8.1740 8.1740 8.1993 8.1993 8.2787 8.2787 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 0.9992 0.9992 0.0167 0.0167 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5243-0.4815 ( 9925 PWs) bands (ev): -23.0664 -23.0664 -23.0650 -23.0650 -15.0340 -15.0340 -14.9401 -14.9401 -14.8899 -14.8899 -14.8291 -14.8291 -10.6222 -10.6222 -10.5841 -10.5841 -7.7484 -7.7484 -7.7377 -7.7377 -6.8929 -6.8929 -6.8905 -6.8905 -6.8553 -6.8553 -6.8262 -6.8262 -5.4851 -5.4851 -4.5172 -4.5172 -3.7179 -3.7179 -3.6127 -3.6127 -2.8188 -2.8188 -2.2265 -2.2265 -2.0868 -2.0868 -1.5577 -1.5577 -1.4707 -1.4707 -1.3894 -1.3894 -1.3371 -1.3371 -1.1799 -1.1799 -0.8698 -0.8698 -0.7686 -0.7686 -0.3793 -0.3793 -0.0080 -0.0080 0.0741 0.0741 0.5014 0.5014 0.9584 0.9584 1.0005 1.0005 1.1216 1.1216 1.3129 1.3129 1.4035 1.4035 1.8215 1.8215 1.9239 1.9239 2.1599 2.1599 2.4265 2.4265 2.5420 2.5420 2.6029 2.6029 3.9120 3.9120 3.9575 3.9575 5.8224 5.8224 6.4551 6.4551 7.0979 7.0979 7.9288 7.9288 7.9585 7.9585 8.2511 8.2511 8.3995 8.3995 8.4493 8.4493 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 0.6074 0.6074 0.0518 0.0518 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2733 0.0000 ( 9905 PWs) bands (ev): -23.0667 -23.0667 -23.0647 -23.0647 -15.0241 -15.0241 -14.9184 -14.9184 -14.9120 -14.9120 -14.8388 -14.8388 -10.6227 -10.6227 -10.5785 -10.5785 -7.7537 -7.7537 -7.7353 -7.7353 -6.9069 -6.9069 -6.8859 -6.8859 -6.8547 -6.8547 -6.8279 -6.8279 -5.5321 -5.5321 -4.4862 -4.4862 -3.7261 -3.7261 -3.6099 -3.6099 -2.7364 -2.7364 -2.1448 -2.1448 -2.1029 -2.1029 -1.7235 -1.7235 -1.5005 -1.5005 -1.4271 -1.4271 -1.4035 -1.4035 -1.1903 -1.1903 -0.8741 -0.8741 -0.8630 -0.8630 -0.2682 -0.2682 0.0145 0.0145 0.0320 0.0320 0.9600 0.9600 1.0850 1.0850 1.1527 1.1527 1.2208 1.2208 1.2930 1.2930 1.4062 1.4062 1.6791 1.6791 1.8289 1.8289 2.1734 2.1734 2.3602 2.3602 2.4808 2.4808 2.5771 2.5771 3.8671 3.8671 4.0577 4.0577 5.7617 5.7617 5.9000 5.9000 7.1648 7.1648 7.6686 7.6686 7.9046 7.9046 7.9500 7.9500 8.0679 8.0679 8.2082 8.2082 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 0.9767 0.9767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2733 0.2963 ( 9911 PWs) bands (ev): -23.0662 -23.0662 -23.0652 -23.0652 -15.0076 -15.0076 -14.9670 -14.9670 -14.8690 -14.8690 -14.8502 -14.8502 -10.6242 -10.6242 -10.5812 -10.5812 -7.7476 -7.7476 -7.7380 -7.7380 -6.9027 -6.9027 -6.8877 -6.8877 -6.8416 -6.8416 -6.8328 -6.8328 -5.4125 -5.4125 -4.7166 -4.7166 -3.6810 -3.6810 -3.6215 -3.6215 -2.5396 -2.5396 -2.1563 -2.1563 -2.0644 -2.0644 -1.7140 -1.7140 -1.5760 -1.5760 -1.4661 -1.4661 -1.3689 -1.3689 -1.1306 -1.1306 -0.9520 -0.9520 -0.8814 -0.8814 -0.3227 -0.3227 -0.0079 -0.0079 0.0204 0.0204 0.7616 0.7616 1.1013 1.1013 1.1267 1.1267 1.2734 1.2734 1.2984 1.2984 1.4064 1.4064 1.7293 1.7293 1.8441 1.8441 2.1352 2.1352 2.3554 2.3554 2.4548 2.4548 2.5564 2.5564 3.9838 3.9838 4.0556 4.0556 5.7390 5.7390 6.1711 6.1711 7.1513 7.1513 7.7809 7.7809 7.8071 7.8072 8.0151 8.0152 8.1204 8.1204 8.5982 8.5982 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 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2733 0.5926 ( 9935 PWs) bands (ev): -23.0661 -23.0661 -23.0653 -23.0653 -15.0186 -15.0186 -14.9444 -14.9444 -14.8904 -14.8904 -14.8410 -14.8410 -10.6270 -10.6270 -10.5856 -10.5856 -7.7422 -7.7422 -7.7372 -7.7372 -6.8921 -6.8921 -6.8861 -6.8861 -6.8452 -6.8452 -6.8251 -6.8251 -5.4089 -5.4089 -4.6390 -4.6390 -3.6960 -3.6960 -3.6189 -3.6189 -2.6733 -2.6733 -2.2073 -2.2073 -2.0959 -2.0959 -1.7145 -1.7145 -1.4999 -1.4999 -1.3802 -1.3802 -1.3379 -1.3379 -1.1564 -1.1564 -0.9288 -0.9288 -0.8911 -0.8911 -0.2904 -0.2904 -0.0085 -0.0085 0.0267 0.0267 0.6141 0.6141 0.8887 0.8887 1.0955 1.0955 1.1904 1.1904 1.2884 1.2884 1.3852 1.3852 1.7906 1.7906 1.9417 1.9417 2.1569 2.1569 2.3374 2.3374 2.4871 2.4871 2.5978 2.5978 3.9472 3.9472 4.0867 4.0867 5.7819 5.7819 6.4520 6.4520 7.1772 7.1772 7.8953 7.8953 7.9646 7.9646 8.2735 8.2735 8.4819 8.4819 8.5229 8.5230 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 0.1045 0.1045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0446-0.3704 ( 9904 PWs) bands (ev): -23.0657 -23.0657 -23.0657 -23.0657 -15.0042 -15.0042 -14.9720 -14.9720 -14.8647 -14.8647 -14.8531 -14.8531 -10.6213 -10.6213 -10.5862 -10.5862 -7.7422 -7.7422 -7.7418 -7.7418 -6.8945 -6.8945 -6.8940 -6.8940 -6.8361 -6.8361 -6.8355 -6.8355 -5.3748 -5.3748 -4.7626 -4.7626 -3.6751 -3.6751 -3.6246 -3.6246 -2.5148 -2.5148 -2.1681 -2.1681 -2.0655 -2.0655 -1.7105 -1.7105 -1.6000 -1.6000 -1.4298 -1.4298 -1.3805 -1.3805 -1.0653 -1.0653 -1.0200 -1.0200 -0.8836 -0.8836 -0.3297 -0.3297 -0.0112 -0.0112 0.1237 0.1237 0.5102 0.5102 1.1149 1.1149 1.1307 1.1307 1.2608 1.2608 1.2950 1.2950 1.3672 1.3672 1.7447 1.7447 1.8437 1.8437 2.1302 2.1302 2.4255 2.4255 2.5471 2.5471 2.7225 2.7225 3.7390 3.7390 3.9992 3.9992 5.7393 5.7393 6.4069 6.4069 7.1571 7.1571 7.7471 7.7471 7.8187 7.8187 8.1842 8.1843 8.4454 8.4460 8.5060 8.5107 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 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 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 0.0446-0.0741 ( 9920 PWs) bands (ev): -23.0664 -23.0664 -23.0650 -23.0650 -15.0226 -15.0226 -14.9302 -14.9302 -14.9020 -14.9020 -14.8391 -14.8391 -10.6214 -10.6214 -10.5862 -10.5862 -7.7480 -7.7480 -7.7357 -7.7357 -6.8968 -6.8968 -6.8878 -6.8878 -6.8503 -6.8503 -6.8257 -6.8257 -5.4733 -5.4733 -4.5494 -4.5494 -3.7132 -3.7132 -3.6140 -3.6140 -2.7267 -2.7267 -2.1672 -2.1672 -2.1149 -2.1149 -1.7206 -1.7206 -1.4614 -1.4614 -1.4323 -1.4323 -1.3307 -1.3307 -1.2129 -1.2129 -0.9017 -0.9017 -0.8796 -0.8796 -0.2700 -0.2700 0.0126 0.0126 0.1274 0.1274 0.5704 0.5704 0.9941 0.9941 1.0915 1.0915 1.2089 1.2089 1.2927 1.2927 1.3701 1.3701 1.7747 1.7747 1.8791 1.8791 2.1678 2.1678 2.4618 2.4618 2.5783 2.5783 2.7060 2.7060 3.7190 3.7190 3.9330 3.9330 5.7682 5.7682 6.3265 6.3265 7.1745 7.1745 7.8858 7.8858 8.0060 8.0060 8.1218 8.1218 8.1517 8.1517 8.3189 8.3189 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 0.2480 0.2480 0.0000 0.0000 0.0000 0.0000 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 0.0446 0.2222 ( 9913 PWs) bands (ev): -23.0661 -23.0661 -23.0653 -23.0653 -15.0134 -15.0134 -14.9567 -14.9567 -14.8787 -14.8787 -14.8451 -14.8451 -10.6214 -10.6214 -10.5862 -10.5862 -7.7457 -7.7457 -7.7382 -7.7382 -6.8964 -6.8964 -6.8907 -6.8907 -6.8442 -6.8442 -6.8291 -6.8291 -5.4177 -5.4177 -4.6793 -4.6793 -3.6888 -3.6888 -3.6194 -3.6194 -2.5960 -2.5960 -2.1830 -2.1830 -2.0736 -2.0736 -1.7180 -1.7180 -1.5365 -1.5365 -1.4311 -1.4311 -1.3658 -1.3658 -1.1401 -1.1401 -0.9531 -0.9531 -0.8817 -0.8817 -0.3055 -0.3055 -0.0037 -0.0037 0.1255 0.1255 0.5295 0.5295 1.0784 1.0784 1.1173 1.1173 1.2346 1.2346 1.2834 1.2834 1.3732 1.3732 1.7610 1.7610 1.8564 1.8564 2.1450 2.1450 2.4414 2.4414 2.5562 2.5562 2.7170 2.7170 3.7321 3.7321 3.9731 3.9731 5.7509 5.7509 6.3748 6.3748 7.1639 7.1639 7.7978 7.7978 7.8717 7.8718 8.1584 8.1584 8.2538 8.2538 8.5001 8.5002 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 0.0170 0.0170 0.0000 0.0000 0.0000 0.0000 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 0.2956-0.1852 ( 9923 PWs) bands (ev): -23.0658 -23.0658 -23.0655 -23.0655 -14.9872 -14.9872 -14.9551 -14.9551 -14.8827 -14.8827 -14.8709 -14.8709 -10.6280 -10.6280 -10.5895 -10.5895 -7.7388 -7.7388 -7.7345 -7.7345 -6.8932 -6.8932 -6.8844 -6.8844 -6.8288 -6.8288 -6.8283 -6.8283 -5.3552 -5.3552 -4.7181 -4.7181 -3.6602 -3.6602 -3.6290 -3.6290 -2.4542 -2.4542 -2.3382 -2.3382 -2.0088 -2.0088 -1.8901 -1.8901 -1.5774 -1.5774 -1.4068 -1.4068 -1.3734 -1.3734 -1.1028 -1.1028 -1.0414 -1.0414 -1.0323 -1.0323 -0.1330 -0.1330 0.0072 0.0072 0.0826 0.0826 0.6906 0.6906 0.9519 0.9519 1.1892 1.1892 1.2208 1.2208 1.2710 1.2710 1.3472 1.3472 1.7427 1.7427 1.9013 1.9013 2.1679 2.1679 2.4561 2.4561 2.5192 2.5192 2.5960 2.5960 3.8590 3.8590 4.0026 4.0026 5.7095 5.7095 6.3375 6.3375 7.3451 7.3451 7.8606 7.8606 7.9348 7.9348 8.1487 8.1487 8.3663 8.3663 8.5003 8.5003 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 0.9870 0.9870 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 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 0.2956 0.1111 ( 9920 PWs) bands (ev): -23.0660 -23.0660 -23.0654 -23.0654 -14.9843 -14.9843 -14.9441 -14.9441 -14.8944 -14.8944 -14.8736 -14.8736 -10.6290 -10.6290 -10.5904 -10.5904 -7.7388 -7.7388 -7.7324 -7.7324 -6.8932 -6.8932 -6.8830 -6.8830 -6.8292 -6.8292 -6.8245 -6.8245 -5.3629 -5.3629 -4.6898 -4.6898 -3.6645 -3.6645 -3.6233 -3.6233 -2.4733 -2.4733 -2.3532 -2.3532 -1.9843 -1.9843 -1.9198 -1.9198 -1.5894 -1.5894 -1.4079 -1.4079 -1.3807 -1.3807 -1.1025 -1.1025 -1.0699 -1.0699 -1.0461 -1.0461 -0.0959 -0.0959 0.0283 0.0283 0.0812 0.0812 0.7447 0.7447 0.9513 0.9513 1.1459 1.1459 1.2357 1.2357 1.2637 1.2637 1.3452 1.3452 1.7424 1.7424 1.8995 1.8995 2.1790 2.1790 2.4687 2.4687 2.5227 2.5227 2.5988 2.5988 3.8308 3.8308 4.0055 4.0055 5.6999 5.6999 6.2949 6.2949 7.4074 7.4074 7.9072 7.9072 7.9744 7.9744 8.1035 8.1035 8.3081 8.3081 8.4159 8.4159 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 0.9983 0.9983 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 =-0.5000 0.2956 0.4074 ( 9921 PWs) bands (ev): -23.0662 -23.0662 -23.0652 -23.0652 -15.0224 -15.0224 -14.9479 -14.9479 -14.8857 -14.8857 -14.8379 -14.8379 -10.6237 -10.6237 -10.5855 -10.5855 -7.7450 -7.7450 -7.7379 -7.7379 -6.8925 -6.8925 -6.8899 -6.8899 -6.8481 -6.8481 -6.8265 -6.8265 -5.4319 -5.4319 -4.6235 -4.6235 -3.6992 -3.6992 -3.6173 -3.6173 -2.6901 -2.6901 -2.2044 -2.2044 -2.0873 -2.0873 -1.6653 -1.6653 -1.5018 -1.5018 -1.3950 -1.3950 -1.3474 -1.3474 -1.1537 -1.1537 -0.9231 -0.9231 -0.8487 -0.8487 -0.3278 -0.3278 -0.0071 -0.0071 0.0762 0.0762 0.5362 0.5362 0.9614 0.9614 1.0722 1.0722 1.1831 1.1831 1.2953 1.2953 1.3899 1.3899 1.7912 1.7912 1.9138 1.9138 2.1525 2.1525 2.4255 2.4255 2.5324 2.5324 2.5977 2.5977 3.9362 3.9362 3.9547 3.9547 5.7849 5.7849 6.4511 6.4511 7.1434 7.1434 7.8696 7.8696 7.9284 7.9284 8.2382 8.2382 8.4826 8.4826 8.5295 8.5295 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 0.2068 0.2068 0.0630 0.0630 0.0000 0.0000 0.0000 0.0000 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 0.2956-0.7778 ( 9944 PWs) bands (ev): -23.0668 -23.0668 -23.0646 -23.0646 -15.0530 -15.0530 -14.9153 -14.9153 -14.9077 -14.9077 -14.8157 -14.8157 -10.6197 -10.6197 -10.5816 -10.5816 -7.7546 -7.7546 -7.7374 -7.7374 -6.8945 -6.8945 -6.8889 -6.8889 -6.8693 -6.8693 -6.8260 -6.8260 -5.5890 -5.5890 -4.2023 -4.2023 -3.7635 -3.7635 -3.6082 -3.6082 -3.1552 -3.1552 -2.2765 -2.2765 -2.0967 -2.0967 -1.4259 -1.4259 -1.3796 -1.3796 -1.3440 -1.3440 -1.2829 -1.2829 -1.2582 -1.2582 -0.7583 -0.7583 -0.6189 -0.6189 -0.4168 -0.4168 -0.0192 -0.0192 0.0732 0.0732 0.4573 0.4573 0.8278 0.8278 0.8926 0.8926 1.0298 1.0298 1.3574 1.3574 1.4180 1.4180 1.8644 1.8644 1.9660 1.9660 2.1861 2.1861 2.4298 2.4298 2.5588 2.5588 2.6283 2.6283 3.8212 3.8212 3.9734 3.9734 5.9016 5.9016 6.4236 6.4236 7.0371 7.0371 8.0907 8.0907 8.1076 8.1076 8.1740 8.1740 8.1993 8.1993 8.2787 8.2787 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 0.9992 0.9992 0.0167 0.0167 0.0000 0.0000 0.0000 0.0000 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 0.2956-0.4815 ( 9925 PWs) bands (ev): -23.0664 -23.0664 -23.0650 -23.0650 -15.0340 -15.0340 -14.9401 -14.9401 -14.8899 -14.8899 -14.8291 -14.8291 -10.6222 -10.6222 -10.5841 -10.5841 -7.7484 -7.7484 -7.7377 -7.7377 -6.8929 -6.8929 -6.8905 -6.8905 -6.8553 -6.8553 -6.8262 -6.8262 -5.4851 -5.4851 -4.5172 -4.5172 -3.7179 -3.7179 -3.6127 -3.6127 -2.8188 -2.8188 -2.2265 -2.2265 -2.0868 -2.0868 -1.5577 -1.5577 -1.4707 -1.4707 -1.3894 -1.3894 -1.3371 -1.3371 -1.1799 -1.1799 -0.8698 -0.8698 -0.7686 -0.7686 -0.3793 -0.3793 -0.0080 -0.0080 0.0741 0.0741 0.5014 0.5014 0.9584 0.9584 1.0005 1.0005 1.1216 1.1216 1.3129 1.3129 1.4035 1.4035 1.8215 1.8215 1.9239 1.9239 2.1599 2.1599 2.4265 2.4265 2.5420 2.5420 2.6029 2.6029 3.9120 3.9120 3.9575 3.9575 5.8224 5.8224 6.4551 6.4551 7.0979 7.0979 7.9288 7.9288 7.9585 7.9586 8.2511 8.2511 8.3995 8.3995 8.4493 8.4493 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 0.6074 0.6074 0.0518 0.0518 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4574-0.7408 ( 9912 PWs) bands (ev): -23.0659 -23.0659 -23.0654 -23.0654 -14.9599 -14.9599 -14.9152 -14.9152 -14.9139 -14.9139 -14.9089 -14.9089 -10.6345 -10.6345 -10.5931 -10.5931 -7.7340 -7.7340 -7.7289 -7.7289 -6.8901 -6.8901 -6.8790 -6.8790 -6.8202 -6.8202 -6.8195 -6.8195 -5.3349 -5.3349 -4.6717 -4.6717 -3.6502 -3.6502 -3.6194 -3.6194 -2.5078 -2.5078 -2.4126 -2.4126 -1.9765 -1.9765 -1.8711 -1.8711 -1.6932 -1.6932 -1.4560 -1.4560 -1.2687 -1.2687 -1.2302 -1.2302 -1.1754 -1.1754 -0.9739 -0.9739 0.0036 0.0036 0.0086 0.0086 0.0749 0.0749 0.7889 0.7889 0.9083 0.9083 1.1698 1.1698 1.2215 1.2215 1.3033 1.3033 1.3469 1.3469 1.6725 1.6725 1.9485 1.9485 2.2034 2.2034 2.3404 2.3404 2.5095 2.5095 2.6213 2.6213 3.8757 3.8757 4.0782 4.0782 5.7041 5.7041 6.2377 6.2377 7.6857 7.6857 8.0070 8.0070 8.0573 8.0573 8.1120 8.1120 8.1267 8.1267 8.3719 8.3719 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 0.9570 0.9570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4574-0.4445 ( 9932 PWs) bands (ev): -23.0660 -23.0660 -23.0654 -23.0654 -15.0075 -15.0075 -14.9284 -14.9284 -14.9084 -14.9084 -14.8512 -14.8512 -10.6296 -10.6296 -10.5884 -10.5884 -7.7388 -7.7388 -7.7347 -7.7347 -6.8901 -6.8901 -6.8831 -6.8831 -6.8395 -6.8395 -6.8218 -6.8218 -5.3822 -5.3822 -4.6482 -4.6482 -3.6806 -3.6806 -3.6243 -3.6243 -2.6424 -2.6424 -2.1906 -2.1906 -2.1328 -2.1328 -1.8055 -1.8055 -1.5180 -1.5180 -1.3990 -1.3990 -1.2674 -1.2674 -1.2418 -1.2418 -0.9875 -0.9875 -0.9180 -0.9180 -0.1896 -0.1896 0.0029 0.0029 0.0338 0.0338 0.6674 0.6674 0.8144 0.8144 1.1582 1.1582 1.2237 1.2237 1.2831 1.2831 1.3628 1.3628 1.7501 1.7501 1.9600 1.9600 2.1732 2.1732 2.3365 2.3365 2.4753 2.4753 2.6196 2.6196 3.9370 3.9370 4.0741 4.0741 5.7620 5.7620 6.4255 6.4255 7.2783 7.2783 7.9067 7.9067 8.1229 8.1229 8.2781 8.2781 8.3608 8.3608 8.3755 8.3755 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 0.1975 0.1975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4574-0.1482 ( 9958 PWs) bands (ev): -23.0668 -23.0668 -23.0646 -23.0646 -15.0571 -15.0571 -14.9143 -14.9143 -14.9076 -14.9076 -14.8125 -14.8125 -10.6220 -10.6220 -10.5809 -10.5809 -7.7540 -7.7540 -7.7371 -7.7371 -6.8910 -6.8910 -6.8883 -6.8883 -6.8711 -6.8711 -6.8251 -6.8251 -5.5942 -5.5942 -4.1138 -4.1138 -3.7673 -3.7673 -3.6080 -3.6080 -3.2720 -3.2720 -2.3029 -2.3029 -2.0961 -2.0961 -1.3869 -1.3869 -1.3373 -1.3373 -1.3198 -1.3198 -1.2695 -1.2695 -1.2606 -1.2606 -0.7389 -0.7389 -0.5727 -0.5727 -0.4352 -0.4352 -0.0268 -0.0268 0.0156 0.0156 0.4495 0.4495 0.7758 0.7758 0.8472 0.8472 0.9598 0.9598 1.3617 1.3617 1.4193 1.4193 1.8946 1.8946 1.9961 1.9961 2.1906 2.1906 2.3235 2.3235 2.5542 2.5542 2.6415 2.6415 3.7994 3.7994 4.1261 4.1261 5.9325 5.9325 6.5070 6.5070 7.0268 7.0268 8.1447 8.1447 8.1768 8.1768 8.2148 8.2148 8.3469 8.3469 8.3626 8.3626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.9179 ev ! total energy = -520.49978796 Ry Harris-Foulkes estimate = -520.49978797 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -237.71698080 Ry hartree contribution = 168.69180869 Ry xc contribution = -184.61458832 Ry ewald contribution = -266.85957886 Ry smearing contrib. (-TS) = -0.00044867 Ry convergence has been achieved in 15 iterations Writing output data file RbNiC2N2Cl.save init_run : 8.34s CPU 8.54s WALL ( 1 calls) electrons : 274.91s CPU 277.89s WALL ( 1 calls) Called by init_run: wfcinit : 7.45s CPU 7.56s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 231.20s CPU 233.72s WALL ( 15 calls) sum_band : 41.01s CPU 41.42s WALL ( 15 calls) v_of_rho : 0.21s CPU 0.21s WALL ( 16 calls) v_h : 0.03s CPU 0.02s WALL ( 16 calls) v_xc : 0.18s CPU 0.19s WALL ( 16 calls) newd : 2.33s CPU 2.36s WALL ( 16 calls) mix_rho : 0.15s CPU 0.15s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.55s WALL ( 1240 calls) cegterg : 224.57s CPU 226.68s WALL ( 600 calls) Called by sum_band: sum_band:bec : 4.96s CPU 4.93s WALL ( 600 calls) addusdens : 1.70s CPU 1.71s WALL ( 15 calls) Called by *egterg: h_psi : 153.57s CPU 155.62s WALL ( 2336 calls) s_psi : 9.79s CPU 9.75s WALL ( 2336 calls) g_psi : 0.16s CPU 0.15s WALL ( 1696 calls) cdiaghg : 48.96s CPU 48.96s WALL ( 2296 calls) cegterg:over : 7.31s CPU 7.31s WALL ( 1696 calls) cegterg:upda : 4.25s CPU 4.31s WALL ( 1696 calls) cegterg:last : 2.04s CPU 2.03s WALL ( 600 calls) cdiaghg:chol : 2.16s CPU 2.04s WALL ( 2296 calls) cdiaghg:inve : 1.37s CPU 1.38s WALL ( 2296 calls) cdiaghg:para : 3.00s CPU 3.18s WALL ( 4592 calls) Called by h_psi: h_psi:vloc : 131.90s CPU 133.92s WALL ( 2336 calls) h_psi:vnl : 21.38s CPU 21.46s WALL ( 2336 calls) add_vuspsi : 10.91s CPU 10.92s WALL ( 2336 calls) General routines calbec : 14.82s CPU 14.89s WALL ( 2936 calls) fft : 0.54s CPU 0.53s WALL ( 480 calls) ffts : 0.06s CPU 0.06s WALL ( 124 calls) fftw : 152.11s CPU 154.51s WALL ( 734180 calls) interpolate : 0.20s CPU 0.21s WALL ( 124 calls) Parallel routines fft_scatter : 98.88s CPU 100.30s WALL ( 734784 calls) PWSCF : 4m56.80s CPU 5m 9.19s WALL This run was terminated on: 4:29:43 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=