Program PWSCF v.5.4.0 starts on 28Mar2017 at 23:16:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 29 8 1930 842 134 Max 51 30 9 1936 866 138 Sum 3669 2131 627 139205 61577 9827 bravais-lattice index = 14 lattice parameter (alat) = 14.3580 a.u. unit-cell volume = 1414.0897 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 14.358027 celldm(2)= 0.856047 celldm(3)= 0.850703 celldm(4)= 0.313434 celldm(5)= 0.582389 celldm(6)= 0.589407 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.504560 0.691545 0.000000 ) a(3) = ( 0.495440 -0.031413 0.690831 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.729613 -0.750341 ) b(2) = ( 0.000000 1.446037 0.065754 ) b(3) = ( 0.000000 0.000000 1.447531 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Rb 9.00 85.46780 Rb( 1.00) P 5.00 30.97380 P( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2895063), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5790125), wk = 0.0160000 k( 4) = ( 0.0000000 0.2892074 0.0131507), wk = 0.0160000 k( 5) = ( 0.0000000 0.2892074 0.3026570), wk = 0.0160000 k( 6) = ( 0.0000000 0.2892074 0.5921632), wk = 0.0160000 k( 7) = ( 0.0000000 0.2892074 -0.5658618), wk = 0.0160000 k( 8) = ( 0.0000000 0.2892074 -0.2763555), wk = 0.0160000 k( 9) = ( 0.0000000 0.5784148 0.0263014), wk = 0.0160000 k( 10) = ( 0.0000000 0.5784148 0.3158077), wk = 0.0160000 k( 11) = ( 0.0000000 0.5784148 0.6053139), wk = 0.0160000 k( 12) = ( 0.0000000 0.5784148 -0.5527111), wk = 0.0160000 k( 13) = ( 0.0000000 0.5784148 -0.2632048), wk = 0.0160000 k( 14) = ( 0.2000000 -0.1459225 -0.1500683), wk = 0.0160000 k( 15) = ( 0.2000000 -0.1459225 0.1394380), wk = 0.0160000 k( 16) = ( 0.2000000 -0.1459225 0.4289442), wk = 0.0160000 k( 17) = ( 0.2000000 -0.1459225 -0.7290808), wk = 0.0160000 k( 18) = ( 0.2000000 -0.1459225 -0.4395745), wk = 0.0160000 k( 19) = ( 0.2000000 0.1432849 -0.1369175), wk = 0.0160000 k( 20) = ( 0.2000000 0.1432849 0.1525887), wk = 0.0160000 k( 21) = ( 0.2000000 0.1432849 0.4420950), wk = 0.0160000 k( 22) = ( 0.2000000 0.1432849 -0.7159300), wk = 0.0160000 k( 23) = ( 0.2000000 0.1432849 -0.4264238), wk = 0.0160000 k( 24) = ( 0.2000000 0.4324923 -0.1237668), wk = 0.0160000 k( 25) = ( 0.2000000 0.4324923 0.1657394), wk = 0.0160000 k( 26) = ( 0.2000000 0.4324923 0.4552457), wk = 0.0160000 k( 27) = ( 0.2000000 0.4324923 -0.7027793), wk = 0.0160000 k( 28) = ( 0.2000000 0.4324923 -0.4132731), wk = 0.0160000 k( 29) = ( 0.2000000 -0.7243374 -0.1763697), wk = 0.0160000 k( 30) = ( 0.2000000 -0.7243374 0.1131366), wk = 0.0160000 k( 31) = ( 0.2000000 -0.7243374 0.4026428), wk = 0.0160000 k( 32) = ( 0.2000000 -0.7243374 -0.7553822), wk = 0.0160000 k( 33) = ( 0.2000000 -0.7243374 -0.4658759), wk = 0.0160000 k( 34) = ( 0.2000000 -0.4351300 -0.1632190), wk = 0.0160000 k( 35) = ( 0.2000000 -0.4351300 0.1262873), wk = 0.0160000 k( 36) = ( 0.2000000 -0.4351300 0.4157935), wk = 0.0160000 k( 37) = ( 0.2000000 -0.4351300 -0.7422315), wk = 0.0160000 k( 38) = ( 0.2000000 -0.4351300 -0.4527252), wk = 0.0160000 k( 39) = ( 0.4000000 -0.2918451 -0.3001365), wk = 0.0160000 k( 40) = ( 0.4000000 -0.2918451 -0.0106303), wk = 0.0160000 k( 41) = ( 0.4000000 -0.2918451 0.2788760), wk = 0.0160000 k( 42) = ( 0.4000000 -0.2918451 -0.8791490), wk = 0.0160000 k( 43) = ( 0.4000000 -0.2918451 -0.5896428), wk = 0.0160000 k( 44) = ( 0.4000000 -0.0026377 -0.2869858), wk = 0.0160000 k( 45) = ( 0.4000000 -0.0026377 0.0025205), wk = 0.0160000 k( 46) = ( 0.4000000 -0.0026377 0.2920267), wk = 0.0160000 k( 47) = ( 0.4000000 -0.0026377 -0.8659983), wk = 0.0160000 k( 48) = ( 0.4000000 -0.0026377 -0.5764920), wk = 0.0160000 k( 49) = ( 0.4000000 0.2865697 -0.2738351), wk = 0.0160000 k( 50) = ( 0.4000000 0.2865697 0.0156712), wk = 0.0160000 k( 51) = ( 0.4000000 0.2865697 0.3051774), wk = 0.0160000 k( 52) = ( 0.4000000 0.2865697 -0.8528476), wk = 0.0160000 k( 53) = ( 0.4000000 0.2865697 -0.5633413), wk = 0.0160000 k( 54) = ( 0.4000000 -0.8702599 -0.3264379), wk = 0.0160000 k( 55) = ( 0.4000000 -0.8702599 -0.0369317), wk = 0.0160000 k( 56) = ( 0.4000000 -0.8702599 0.2525746), wk = 0.0160000 k( 57) = ( 0.4000000 -0.8702599 -0.9054504), wk = 0.0160000 k( 58) = ( 0.4000000 -0.8702599 -0.6159442), wk = 0.0160000 k( 59) = ( 0.4000000 -0.5810525 -0.3132872), wk = 0.0160000 k( 60) = ( 0.4000000 -0.5810525 -0.0237810), wk = 0.0160000 k( 61) = ( 0.4000000 -0.5810525 0.2657253), wk = 0.0160000 k( 62) = ( 0.4000000 -0.5810525 -0.8922997), wk = 0.0160000 k( 63) = ( 0.4000000 -0.5810525 -0.6027935), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 139205 G-vectors FFT dimensions: ( 90, 72, 72) Smooth grid: 61577 G-vectors FFT dimensions: ( 64, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 230, 96) NL pseudopotentials 0.45 Mb ( 115, 256) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.01 Mb ( 1936) G-vector shells 0.01 Mb ( 1858) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 230, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.75 Mb ( 256, 2, 96) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 79.95394, renormalised to 80.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 16.6 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 52.3 secs total energy = -405.58329531 Ry Harris-Foulkes estimate = -408.86924171 Ry estimated scf accuracy < 4.12612712 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-03, avg # of iterations = 5.4 total cpu time spent up to now is 104.9 secs total energy = -404.83979158 Ry Harris-Foulkes estimate = -414.69918171 Ry estimated scf accuracy < 33.81827763 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-03, avg # of iterations = 5.9 total cpu time spent up to now is 156.0 secs total energy = -408.40173518 Ry Harris-Foulkes estimate = -408.62586575 Ry estimated scf accuracy < 2.17958083 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 1.2 total cpu time spent up to now is 181.3 secs total energy = -408.39740921 Ry Harris-Foulkes estimate = -408.47629452 Ry estimated scf accuracy < 0.55854676 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-04, avg # of iterations = 1.3 total cpu time spent up to now is 207.1 secs total energy = -408.41961104 Ry Harris-Foulkes estimate = -408.43673115 Ry estimated scf accuracy < 0.08795327 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 3.8 total cpu time spent up to now is 240.6 secs total energy = -408.41928875 Ry Harris-Foulkes estimate = -408.45626110 Ry estimated scf accuracy < 0.25978918 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 1.1 total cpu time spent up to now is 264.8 secs total energy = -408.42147602 Ry Harris-Foulkes estimate = -408.45549149 Ry estimated scf accuracy < 0.33688237 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 288.5 secs total energy = -408.43793815 Ry Harris-Foulkes estimate = -408.44060054 Ry estimated scf accuracy < 0.02357216 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 1.0 total cpu time spent up to now is 312.5 secs total energy = -408.43584303 Ry Harris-Foulkes estimate = -408.44207760 Ry estimated scf accuracy < 0.06854959 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 1.0 total cpu time spent up to now is 336.4 secs total energy = -408.43716763 Ry Harris-Foulkes estimate = -408.43914705 Ry estimated scf accuracy < 0.00938372 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 1.1 total cpu time spent up to now is 361.1 secs total energy = -408.43788580 Ry Harris-Foulkes estimate = -408.43870601 Ry estimated scf accuracy < 0.00456913 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-06, avg # of iterations = 2.6 total cpu time spent up to now is 388.1 secs total energy = -408.43730518 Ry Harris-Foulkes estimate = -408.43961594 Ry estimated scf accuracy < 0.02910155 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-06, avg # of iterations = 1.0 total cpu time spent up to now is 413.5 secs total energy = -408.43843939 Ry Harris-Foulkes estimate = -408.43857850 Ry estimated scf accuracy < 0.00077669 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-07, avg # of iterations = 3.2 total cpu time spent up to now is 447.6 secs total energy = -408.43851234 Ry Harris-Foulkes estimate = -408.43870772 Ry estimated scf accuracy < 0.00112476 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-07, avg # of iterations = 1.0 total cpu time spent up to now is 474.1 secs total energy = -408.43854911 Ry Harris-Foulkes estimate = -408.43859644 Ry estimated scf accuracy < 0.00017703 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 2.4 total cpu time spent up to now is 503.9 secs total energy = -408.43857035 Ry Harris-Foulkes estimate = -408.43857839 Ry estimated scf accuracy < 0.00004383 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-08, avg # of iterations = 1.9 total cpu time spent up to now is 531.0 secs total energy = -408.43857121 Ry Harris-Foulkes estimate = -408.43857776 Ry estimated scf accuracy < 0.00003225 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-08, avg # of iterations = 1.6 total cpu time spent up to now is 557.2 secs total energy = -408.43856164 Ry Harris-Foulkes estimate = -408.43858722 Ry estimated scf accuracy < 0.00025968 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-08, avg # of iterations = 2.9 total cpu time spent up to now is 586.9 secs total energy = -408.43854487 Ry Harris-Foulkes estimate = -408.43859845 Ry estimated scf accuracy < 0.00050506 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-08, avg # of iterations = 2.9 total cpu time spent up to now is 615.8 secs total energy = -408.43855546 Ry Harris-Foulkes estimate = -408.43859528 Ry estimated scf accuracy < 0.00032943 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-08, avg # of iterations = 1.3 total cpu time spent up to now is 641.2 secs total energy = -408.43857232 Ry Harris-Foulkes estimate = -408.43857873 Ry estimated scf accuracy < 0.00003944 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-08, avg # of iterations = 1.0 total cpu time spent up to now is 666.2 secs total energy = -408.43857439 Ry Harris-Foulkes estimate = -408.43857694 Ry estimated scf accuracy < 0.00002761 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-08, avg # of iterations = 1.0 total cpu time spent up to now is 692.3 secs total energy = -408.43857580 Ry Harris-Foulkes estimate = -408.43857614 Ry estimated scf accuracy < 0.00000198 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-09, avg # of iterations = 3.0 total cpu time spent up to now is 725.9 secs total energy = -408.43857606 Ry Harris-Foulkes estimate = -408.43857642 Ry estimated scf accuracy < 0.00000173 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 1.0 total cpu time spent up to now is 750.6 secs total energy = -408.43857616 Ry Harris-Foulkes estimate = -408.43857629 Ry estimated scf accuracy < 0.00000050 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-10, avg # of iterations = 1.3 total cpu time spent up to now is 777.1 secs total energy = -408.43857615 Ry Harris-Foulkes estimate = -408.43857632 Ry estimated scf accuracy < 0.00000074 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-10, avg # of iterations = 1.0 total cpu time spent up to now is 802.6 secs total energy = -408.43857613 Ry Harris-Foulkes estimate = -408.43857634 Ry estimated scf accuracy < 0.00000104 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-10, avg # of iterations = 1.0 total cpu time spent up to now is 827.9 secs total energy = -408.43857606 Ry Harris-Foulkes estimate = -408.43857643 Ry estimated scf accuracy < 0.00000393 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-10, avg # of iterations = 1.0 total cpu time spent up to now is 852.9 secs total energy = -408.43857620 Ry Harris-Foulkes estimate = -408.43857630 Ry estimated scf accuracy < 0.00000073 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-10, avg # of iterations = 1.0 total cpu time spent up to now is 877.5 secs total energy = -408.43857624 Ry Harris-Foulkes estimate = -408.43857627 Ry estimated scf accuracy < 0.00000027 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-10, avg # of iterations = 1.0 total cpu time spent up to now is 902.8 secs total energy = -408.43857625 Ry Harris-Foulkes estimate = -408.43857626 Ry estimated scf accuracy < 0.00000005 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-11, avg # of iterations = 1.0 total cpu time spent up to now is 928.2 secs total energy = -408.43857626 Ry Harris-Foulkes estimate = -408.43857626 Ry estimated scf accuracy < 0.00000002 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-11, avg # of iterations = 2.6 total cpu time spent up to now is 957.2 secs total energy = -408.43857625 Ry Harris-Foulkes estimate = -408.43857627 Ry estimated scf accuracy < 0.00000014 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-11, avg # of iterations = 1.0 total cpu time spent up to now is 982.3 secs total energy = -408.43857626 Ry Harris-Foulkes estimate = -408.43857626 Ry estimated scf accuracy < 0.00000002 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1008.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7679 PWs) bands (ev): -22.2379 -22.2379 -22.1985 -22.1985 -18.2754 -18.2754 -17.8849 -17.8849 -15.5539 -15.5539 -15.3328 -15.3328 -14.3430 -14.3430 -14.0735 -14.0735 -12.6976 -12.6976 -12.0908 -12.0908 -7.4987 -7.4987 -7.3200 -7.3200 -6.5436 -6.5436 -6.4434 -6.4434 -6.1152 -6.1152 -5.9620 -5.9620 -4.8400 -4.8400 -4.5587 -4.5587 -2.3209 -2.3209 -2.0124 -2.0124 -1.9514 -1.9514 -1.8529 -1.8529 -1.8237 -1.8237 -1.6731 -1.6731 -1.4785 -1.4785 -0.6676 -0.6676 0.6647 0.6647 0.7586 0.7586 0.9360 0.9360 1.2018 1.2018 1.2463 1.2463 1.3660 1.3660 1.8490 1.8490 2.0863 2.0863 2.3245 2.3245 2.8468 2.8468 3.0716 3.0716 3.2605 3.2605 3.2991 3.2991 3.5082 3.5082 3.6567 3.6567 4.0268 4.0268 4.3276 4.3276 4.3638 4.3638 4.3881 4.3881 4.6797 4.6797 8.7038 8.7038 9.2356 9.2356 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 0.3025 0.3025 0.0000 0.0000 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 0.2895 ( 7710 PWs) bands (ev): -22.2348 -22.2348 -22.2012 -22.2012 -18.2524 -18.2524 -17.9160 -17.9158 -15.5396 -15.5393 -15.3495 -15.3493 -14.3222 -14.3220 -14.0912 -14.0910 -12.6536 -12.6532 -12.1324 -12.1319 -7.4840 -7.4769 -7.3368 -7.3276 -6.5293 -6.5192 -6.4388 -6.4326 -6.0987 -6.0892 -5.9711 -5.9650 -4.8496 -4.8425 -4.5875 -4.5711 -2.3743 -2.3664 -2.0435 -2.0363 -2.0141 -2.0091 -1.8799 -1.8784 -1.7721 -1.7691 -1.6723 -1.6711 -1.3328 -1.3242 -0.7499 -0.7462 0.6178 0.6296 0.6498 0.6579 0.7902 0.8034 1.1805 1.1920 1.3074 1.3156 1.5424 1.5510 1.9403 1.9489 2.1115 2.1235 2.3567 2.3715 2.8350 2.8358 3.0701 3.0758 3.2691 3.2753 3.3591 3.3667 3.4595 3.4655 3.6837 3.6916 3.9653 3.9804 4.2269 4.2335 4.3359 4.3523 4.4646 4.4698 4.6349 4.6371 8.6576 8.6674 9.1173 9.1196 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 0.0563 0.0323 0.0000 0.0000 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 0.5790 ( 7713 PWs) bands (ev): -22.2283 -22.2283 -22.2067 -22.2067 -18.2023 -18.2022 -17.9791 -17.9790 -15.5118 -15.5116 -15.3803 -15.3802 -14.2818 -14.2816 -14.1264 -14.1263 -12.5616 -12.5614 -12.2200 -12.2197 -7.4488 -7.4418 -7.3598 -7.3517 -6.4975 -6.4921 -6.4230 -6.4183 -6.0740 -6.0651 -5.9760 -5.9696 -4.8386 -4.8317 -4.6382 -4.6266 -2.4729 -2.4689 -2.1228 -2.1220 -1.9818 -1.9774 -1.9009 -1.9001 -1.7247 -1.7218 -1.5954 -1.5926 -1.1970 -1.1940 -0.8920 -0.8881 0.4318 0.4364 0.6051 0.6078 0.6782 0.6847 1.2728 1.2774 1.3847 1.3879 1.6899 1.6943 1.9649 1.9707 2.2349 2.2399 2.4838 2.4959 2.7913 2.7979 2.9836 2.9897 3.1634 3.1702 3.4701 3.4734 3.5761 3.5802 3.7544 3.7710 3.8866 3.8981 4.0987 4.1051 4.3407 4.3438 4.4746 4.4780 4.5925 4.5961 8.6564 8.6621 8.9669 8.9685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9917 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2892 0.0132 ( 7710 PWs) bands (ev): -22.2348 -22.2348 -22.2012 -22.2012 -18.2524 -18.2524 -17.9160 -17.9158 -15.5396 -15.5394 -15.3495 -15.3493 -14.3222 -14.3220 -14.0912 -14.0910 -12.6536 -12.6532 -12.1324 -12.1319 -7.4840 -7.4769 -7.3368 -7.3276 -6.5293 -6.5192 -6.4388 -6.4326 -6.0987 -6.0892 -5.9711 -5.9650 -4.8496 -4.8425 -4.5875 -4.5711 -2.3743 -2.3664 -2.0435 -2.0363 -2.0141 -2.0090 -1.8799 -1.8784 -1.7721 -1.7691 -1.6723 -1.6711 -1.3328 -1.3242 -0.7499 -0.7462 0.6178 0.6296 0.6498 0.6579 0.7902 0.8034 1.1805 1.1920 1.3074 1.3156 1.5424 1.5510 1.9403 1.9489 2.1115 2.1235 2.3566 2.3715 2.8350 2.8358 3.0701 3.0758 3.2691 3.2753 3.3591 3.3667 3.4595 3.4655 3.6837 3.6916 3.9653 3.9804 4.2269 4.2335 4.3359 4.3523 4.4646 4.4698 4.6349 4.6371 8.6576 8.6674 9.1173 9.1196 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 0.0563 0.0323 0.0000 0.0000 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 0.2892 0.3027 ( 7695 PWs) bands (ev): -22.2332 -22.2332 -22.2022 -22.2022 -18.2429 -18.2429 -17.9242 -17.9242 -15.5470 -15.5470 -15.3748 -15.3748 -14.2970 -14.2970 -14.0866 -14.0866 -12.6360 -12.6360 -12.1447 -12.1447 -7.4771 -7.4771 -7.3276 -7.3276 -6.5041 -6.5041 -6.3966 -6.3966 -6.0735 -6.0735 -5.9433 -5.9433 -4.9159 -4.9159 -4.7127 -4.7127 -2.3018 -2.3018 -1.9925 -1.9925 -1.9680 -1.9680 -1.8632 -1.8632 -1.7598 -1.7598 -1.6396 -1.6396 -1.4589 -1.4589 -0.8043 -0.8043 0.6440 0.6440 0.6659 0.6659 0.8922 0.8922 1.1977 1.1977 1.2324 1.2324 1.3125 1.3125 2.1815 2.1815 2.2051 2.2051 2.4003 2.4003 2.6704 2.6704 3.2327 3.2327 3.2386 3.2386 3.2690 3.2690 3.4322 3.4322 3.7230 3.7230 4.0594 4.0594 4.2887 4.2887 4.2994 4.2994 4.4300 4.4300 4.6143 4.6143 8.6610 8.6610 9.0095 9.0095 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 0.0033 0.0033 0.0000 0.0000 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 0.2892 0.5922 ( 7695 PWs) bands (ev): -22.2275 -22.2274 -22.2074 -22.2074 -18.1945 -18.1944 -17.9814 -17.9814 -15.5240 -15.5238 -15.4103 -15.4102 -14.2546 -14.2544 -14.1161 -14.1160 -12.5509 -12.5506 -12.2256 -12.2252 -7.4505 -7.4459 -7.3514 -7.3470 -6.5111 -6.4961 -6.4106 -6.4067 -6.0774 -6.0536 -5.9646 -5.9605 -4.8414 -4.8354 -4.7421 -4.7402 -2.2970 -2.2925 -1.9984 -1.9950 -1.9721 -1.9671 -1.8971 -1.8927 -1.6906 -1.6848 -1.6484 -1.6476 -1.3139 -1.3113 -0.9372 -0.9328 0.5321 0.5401 0.5842 0.5872 0.7494 0.7581 1.1025 1.1117 1.3525 1.3585 1.5058 1.5095 1.9783 1.9952 2.2431 2.2580 2.4779 2.4805 2.6944 2.6995 3.0183 3.0267 3.3416 3.3509 3.4020 3.4050 3.5486 3.5617 3.7757 3.7800 3.9509 3.9634 4.1890 4.1924 4.3424 4.3447 4.4477 4.4540 4.5463 4.5515 8.7301 8.7339 8.9959 8.9963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9979 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2892-0.5659 ( 7677 PWs) bands (ev): -22.2249 -22.2249 -22.2101 -22.2101 -18.1673 -18.1672 -18.0152 -18.0152 -15.5017 -15.5015 -15.4083 -15.4080 -14.2492 -14.2491 -14.1420 -14.1419 -12.5054 -12.5052 -12.2729 -12.2728 -7.4339 -7.4257 -7.3792 -7.3682 -6.5292 -6.5102 -6.4613 -6.4528 -6.0816 -6.0610 -5.9993 -5.9920 -4.7620 -4.7422 -4.6142 -4.5984 -2.3764 -2.3666 -2.1337 -2.1289 -1.9477 -1.9444 -1.9107 -1.9029 -1.6908 -1.6875 -1.5485 -1.5460 -1.1756 -1.1713 -0.9685 -0.9647 0.4250 0.4300 0.5662 0.5682 0.6153 0.6167 1.2114 1.2158 1.4029 1.4066 1.6548 1.6634 1.8235 1.8322 2.1893 2.1977 2.3207 2.3363 2.7944 2.8047 3.0772 3.0800 3.3066 3.3114 3.5298 3.5398 3.6293 3.6346 3.7932 3.8072 3.8785 3.8874 4.0394 4.0441 4.3455 4.3508 4.4302 4.4353 4.5570 4.5595 8.8016 8.8064 9.0696 9.0711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9996 0.7653 0.6880 0.0000 0.0000 0.0000 0.0000 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 0.2892-0.2764 ( 7712 PWs) bands (ev): -22.2307 -22.2307 -22.2049 -22.2049 -18.2165 -18.2163 -17.9614 -17.9612 -15.5166 -15.5162 -15.3655 -15.3651 -14.2988 -14.2985 -14.1193 -14.1190 -12.5896 -12.5893 -12.1947 -12.1943 -7.4618 -7.4487 -7.3665 -7.3497 -6.5415 -6.5249 -6.4747 -6.4688 -6.0929 -6.0862 -5.9987 -5.9887 -4.7617 -4.7435 -4.5285 -4.5025 -2.3934 -2.3797 -2.1763 -2.1714 -2.0142 -2.0021 -1.9033 -1.9025 -1.7386 -1.7350 -1.5544 -1.5508 -1.1620 -1.1542 -0.8626 -0.8566 0.4375 0.4429 0.5927 0.5955 0.6889 0.6981 1.2726 1.2807 1.3162 1.3259 1.7077 1.7174 1.7787 1.7846 2.0712 2.0869 2.3775 2.3955 2.8927 2.8948 3.0869 3.0874 3.2769 3.2934 3.4316 3.4401 3.5252 3.5274 3.7287 3.7522 3.9187 3.9338 4.0839 4.0972 4.3269 4.3469 4.4730 4.4764 4.5892 4.5906 8.7160 8.7283 9.1546 9.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.0022 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5784 0.0263 ( 7713 PWs) bands (ev): -22.2283 -22.2283 -22.2067 -22.2067 -18.2023 -18.2022 -17.9791 -17.9790 -15.5118 -15.5116 -15.3803 -15.3802 -14.2818 -14.2816 -14.1264 -14.1263 -12.5616 -12.5614 -12.2200 -12.2197 -7.4488 -7.4418 -7.3598 -7.3517 -6.4975 -6.4921 -6.4230 -6.4183 -6.0740 -6.0651 -5.9760 -5.9696 -4.8386 -4.8317 -4.6382 -4.6266 -2.4729 -2.4689 -2.1228 -2.1220 -1.9818 -1.9774 -1.9009 -1.9001 -1.7247 -1.7218 -1.5954 -1.5926 -1.1970 -1.1940 -0.8920 -0.8881 0.4318 0.4364 0.6051 0.6078 0.6782 0.6847 1.2728 1.2774 1.3847 1.3879 1.6899 1.6943 1.9649 1.9707 2.2349 2.2399 2.4838 2.4959 2.7913 2.7979 2.9836 2.9897 3.1634 3.1702 3.4701 3.4734 3.5761 3.5803 3.7544 3.7710 3.8866 3.8981 4.0987 4.1051 4.3407 4.3438 4.4746 4.4780 4.5925 4.5961 8.6564 8.6621 8.9669 8.9685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9917 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5784 0.3158 ( 7695 PWs) bands (ev): -22.2275 -22.2274 -22.2074 -22.2074 -18.1945 -18.1944 -17.9814 -17.9814 -15.5240 -15.5238 -15.4103 -15.4102 -14.2546 -14.2544 -14.1161 -14.1160 -12.5509 -12.5506 -12.2256 -12.2252 -7.4505 -7.4459 -7.3514 -7.3470 -6.5111 -6.4961 -6.4106 -6.4067 -6.0774 -6.0536 -5.9646 -5.9605 -4.8414 -4.8354 -4.7421 -4.7402 -2.2970 -2.2925 -1.9984 -1.9950 -1.9721 -1.9671 -1.8971 -1.8927 -1.6906 -1.6848 -1.6484 -1.6476 -1.3139 -1.3113 -0.9372 -0.9328 0.5321 0.5401 0.5842 0.5872 0.7494 0.7581 1.1025 1.1117 1.3525 1.3585 1.5058 1.5095 1.9783 1.9952 2.2431 2.2580 2.4779 2.4805 2.6944 2.6995 3.0183 3.0267 3.3416 3.3509 3.4020 3.4050 3.5486 3.5617 3.7758 3.7800 3.9509 3.9634 4.1889 4.1924 4.3424 4.3447 4.4478 4.4540 4.5463 4.5515 8.7301 8.7339 8.9959 8.9963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9979 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5784 0.6053 ( 7675 PWs) bands (ev): -22.2230 -22.2230 -22.2116 -22.2116 -18.1486 -18.1486 -18.0251 -18.0251 -15.5189 -15.5189 -15.4569 -15.4569 -14.2043 -14.2043 -14.1281 -14.1281 -12.4788 -12.4788 -12.2911 -12.2911 -7.4276 -7.4276 -7.3664 -7.3664 -6.5252 -6.5252 -6.4549 -6.4549 -6.0597 -6.0597 -5.9927 -5.9927 -4.7579 -4.7579 -4.7568 -4.7568 -2.0219 -2.0219 -1.9785 -1.9785 -1.9590 -1.9590 -1.8471 -1.8471 -1.6331 -1.6331 -1.5976 -1.5976 -1.3709 -1.3709 -1.1182 -1.1182 0.4965 0.4965 0.5076 0.5076 0.8670 0.8670 0.9638 0.9638 1.3500 1.3500 1.4046 1.4046 2.0214 2.0214 2.1426 2.1426 2.3160 2.3160 2.3935 2.3935 3.2299 3.2299 3.4685 3.4685 3.5349 3.5349 3.5938 3.5938 3.8345 3.8345 3.9756 3.9756 4.2652 4.2652 4.3136 4.3136 4.4179 4.4179 4.4338 4.4338 8.9720 8.9720 9.1392 9.1392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9778 0.9778 0.0000 0.0000 0.0000 0.0000 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 0.5784-0.5527 ( 7686 PWs) bands (ev): -22.2192 -22.2192 -22.2155 -22.2155 -18.1077 -18.1076 -18.0701 -18.0700 -15.4934 -15.4932 -15.4681 -15.4679 -14.1861 -14.1859 -14.1587 -14.1586 -12.4147 -12.4143 -12.3567 -12.3565 -7.4097 -7.4016 -7.3981 -7.3875 -6.5309 -6.5216 -6.4956 -6.4892 -6.0596 -6.0443 -6.0262 -6.0165 -4.7232 -4.7073 -4.6735 -4.6667 -2.1487 -2.1392 -2.0341 -2.0278 -1.8932 -1.8907 -1.8424 -1.8329 -1.6390 -1.6358 -1.6074 -1.5994 -1.2435 -1.2397 -1.1363 -1.1262 0.4633 0.4677 0.4911 0.4953 0.7315 0.7381 0.9884 0.9958 1.4270 1.4301 1.5320 1.5401 1.8133 1.8378 2.0992 2.1090 2.2013 2.2084 2.5289 2.5427 3.3598 3.3737 3.3951 3.4053 3.6144 3.6227 3.6393 3.6574 3.8117 3.8151 3.8631 3.8651 4.1653 4.1722 4.3485 4.3521 4.3757 4.3836 4.4746 4.4778 9.0688 9.0718 9.1606 9.1622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9067 0.8412 0.6094 0.2916 0.0000 0.0000 0.0000 0.0000 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 0.5784-0.2632 ( 7677 PWs) bands (ev): -22.2249 -22.2249 -22.2101 -22.2101 -18.1673 -18.1672 -18.0152 -18.0152 -15.5017 -15.5015 -15.4083 -15.4080 -14.2492 -14.2491 -14.1420 -14.1419 -12.5054 -12.5052 -12.2729 -12.2728 -7.4339 -7.4257 -7.3792 -7.3682 -6.5292 -6.5102 -6.4613 -6.4528 -6.0816 -6.0610 -5.9993 -5.9920 -4.7620 -4.7422 -4.6142 -4.5984 -2.3764 -2.3666 -2.1337 -2.1289 -1.9477 -1.9444 -1.9107 -1.9029 -1.6908 -1.6875 -1.5485 -1.5460 -1.1756 -1.1713 -0.9685 -0.9647 0.4250 0.4300 0.5662 0.5682 0.6152 0.6167 1.2114 1.2158 1.4029 1.4066 1.6548 1.6634 1.8235 1.8322 2.1893 2.1977 2.3207 2.3363 2.7944 2.8047 3.0772 3.0800 3.3066 3.3114 3.5298 3.5398 3.6293 3.6346 3.7932 3.8072 3.8785 3.8874 4.0394 4.0440 4.3455 4.3508 4.4302 4.4353 4.5570 4.5595 8.8016 8.8064 9.0696 9.0711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9996 0.7653 0.6880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1459-0.1501 ( 7710 PWs) bands (ev): -22.2348 -22.2348 -22.2012 -22.2012 -18.2524 -18.2524 -17.9160 -17.9158 -15.5396 -15.5393 -15.3495 -15.3493 -14.3222 -14.3220 -14.0912 -14.0910 -12.6536 -12.6532 -12.1324 -12.1319 -7.4840 -7.4769 -7.3368 -7.3276 -6.5293 -6.5192 -6.4388 -6.4326 -6.0987 -6.0892 -5.9711 -5.9650 -4.8496 -4.8425 -4.5875 -4.5711 -2.3743 -2.3664 -2.0435 -2.0363 -2.0141 -2.0091 -1.8799 -1.8784 -1.7720 -1.7691 -1.6723 -1.6711 -1.3328 -1.3242 -0.7499 -0.7462 0.6177 0.6296 0.6498 0.6579 0.7902 0.8034 1.1805 1.1920 1.3074 1.3156 1.5424 1.5510 1.9402 1.9488 2.1115 2.1235 2.3567 2.3715 2.8350 2.8358 3.0701 3.0758 3.2691 3.2753 3.3591 3.3667 3.4595 3.4655 3.6837 3.6916 3.9653 3.9804 4.2269 4.2335 4.3359 4.3523 4.4646 4.4698 4.6349 4.6371 8.6576 8.6674 9.1173 9.1196 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 0.0563 0.0323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1459 0.1394 ( 7704 PWs) bands (ev): -22.2339 -22.2339 -22.2020 -22.2020 -18.2441 -18.2440 -17.9290 -17.9288 -15.5247 -15.5241 -15.3460 -15.3455 -14.3245 -14.3242 -14.1086 -14.1082 -12.6372 -12.6366 -12.1474 -12.1465 -7.4697 -7.4592 -7.3443 -7.3336 -6.5535 -6.5296 -6.4775 -6.4666 -6.1001 -6.0849 -5.9908 -5.9763 -4.7842 -4.7771 -4.5176 -4.4896 -2.3516 -2.3353 -2.1601 -2.1565 -2.0436 -2.0412 -1.9927 -1.9886 -1.7060 -1.7025 -1.6528 -1.6519 -1.1956 -1.1795 -0.7292 -0.7248 0.5261 0.5340 0.5807 0.5833 0.7410 0.7505 0.9338 0.9483 1.5261 1.5357 1.7542 1.7580 1.8453 1.8619 1.9594 1.9803 2.5041 2.5184 3.0245 3.0252 3.0895 3.0942 3.2145 3.2208 3.3576 3.3668 3.4124 3.4171 3.7416 3.7568 3.8180 3.8324 4.1708 4.1861 4.3171 4.3522 4.5713 4.5867 4.6067 4.6074 8.6862 8.6875 9.0127 9.0171 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 0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1459 0.4289 ( 7704 PWs) bands (ev): -22.2281 -22.2280 -22.2071 -22.2071 -18.1973 -18.1971 -17.9877 -17.9875 -15.4943 -15.4937 -15.3737 -15.3731 -14.2887 -14.2885 -14.1456 -14.1453 -12.5526 -12.5522 -12.2280 -12.2273 -7.4382 -7.4253 -7.3646 -7.3519 -6.5356 -6.5119 -6.4778 -6.4625 -6.0783 -6.0622 -6.0027 -5.9862 -4.7585 -4.7439 -4.5470 -4.5187 -2.4100 -2.3966 -2.2074 -2.2041 -2.1175 -2.1148 -1.9929 -1.9909 -1.6418 -1.6317 -1.5699 -1.5631 -1.0806 -1.0705 -0.8506 -0.8453 0.3992 0.4019 0.5296 0.5355 0.6683 0.6754 0.9414 0.9495 1.5706 1.5727 1.8689 1.8775 1.8973 1.9021 1.9947 2.0010 2.6392 2.6521 2.9568 2.9655 3.0857 3.0902 3.1767 3.1872 3.4229 3.4262 3.5221 3.5252 3.7194 3.7253 3.8488 3.8670 4.0662 4.0778 4.3043 4.3262 4.5126 4.5151 4.6111 4.6226 8.6722 8.6776 8.8985 8.9025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0043 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1459-0.7291 ( 7689 PWs) bands (ev): -22.2246 -22.2246 -22.2101 -22.2101 -18.1700 -18.1699 -18.0177 -18.0176 -15.4876 -15.4874 -15.3967 -15.3965 -14.2621 -14.2619 -14.1534 -14.1533 -12.5052 -12.5050 -12.2746 -12.2743 -7.4322 -7.4223 -7.3645 -7.3581 -6.5127 -6.4838 -6.4364 -6.4243 -6.0840 -6.0403 -5.9935 -5.9828 -4.7781 -4.7651 -4.6570 -4.6467 -2.4239 -2.4191 -2.1793 -2.1782 -2.0807 -2.0781 -1.9643 -1.9602 -1.6506 -1.6464 -1.5168 -1.5115 -1.1301 -1.1251 -0.9407 -0.9356 0.4436 0.4536 0.5433 0.5532 0.6512 0.6536 0.9726 0.9776 1.6405 1.6446 1.7780 1.7877 1.9506 1.9532 2.1096 2.1172 2.6140 2.6275 2.7659 2.7689 3.0255 3.0383 3.2199 3.2246 3.5023 3.5101 3.5730 3.5767 3.6396 3.6448 3.9809 3.9873 4.0873 4.0988 4.2975 4.3072 4.4589 4.4619 4.5814 4.5906 8.6968 8.6978 8.8899 8.8929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9936 0.6046 0.5100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1459-0.4396 ( 7695 PWs) bands (ev): -22.2301 -22.2301 -22.2051 -22.2051 -18.2172 -18.2172 -17.9603 -17.9602 -15.5212 -15.5212 -15.3762 -15.3761 -14.2905 -14.2901 -14.1125 -14.1124 -12.5884 -12.5882 -12.1946 -12.1942 -7.4660 -7.4563 -7.3472 -7.3374 -6.5061 -6.4891 -6.4103 -6.4095 -6.0854 -6.0537 -5.9762 -5.9690 -4.8508 -4.8489 -4.6720 -4.6596 -2.3856 -2.3849 -2.1119 -2.1104 -2.0176 -2.0159 -1.9025 -1.8991 -1.7367 -1.7332 -1.5623 -1.5566 -1.2771 -1.2724 -0.8743 -0.8680 0.5958 0.6025 0.6240 0.6247 0.7561 0.7636 1.0142 1.0206 1.4951 1.5014 1.5397 1.5438 2.1197 2.1239 2.1408 2.1427 2.4231 2.4354 2.7253 2.7263 3.0804 3.0909 3.2928 3.3025 3.3976 3.3992 3.4575 3.4686 3.6594 3.6629 4.0446 4.0471 4.1913 4.1919 4.3339 4.3347 4.4173 4.4179 4.5932 4.5941 8.6432 8.6520 9.0167 9.0168 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 0.2629 0.2166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1433-0.1369 ( 7706 PWs) bands (ev): -22.2340 -22.2340 -22.2021 -22.2021 -18.2435 -18.2434 -17.9285 -17.9284 -15.5296 -15.5296 -15.3476 -15.3475 -14.3212 -14.3208 -14.0987 -14.0985 -12.6387 -12.6385 -12.1513 -12.1508 -7.4886 -7.4774 -7.3514 -7.3360 -6.5326 -6.5298 -6.4571 -6.4505 -6.1088 -6.0995 -5.9924 -5.9873 -4.7834 -4.7692 -4.5440 -4.5178 -2.3751 -2.3642 -2.1064 -2.1047 -2.0372 -2.0311 -1.8727 -1.8702 -1.7736 -1.7708 -1.5745 -1.5727 -1.2861 -1.2807 -0.8055 -0.8018 0.6468 0.6489 0.6932 0.6982 0.8246 0.8390 1.0055 1.0220 1.4601 1.4669 1.5519 1.5650 1.7789 1.7938 2.0985 2.1064 2.3788 2.3795 2.6991 2.7006 3.0104 3.0165 3.3782 3.3834 3.4055 3.4079 3.5413 3.5421 3.6047 3.6166 4.0556 4.0567 4.2436 4.2485 4.3018 4.3047 4.3563 4.3575 4.6293 4.6314 8.6956 8.7117 9.3415 9.3433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9522 0.8921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1433 0.1526 ( 7710 PWs) bands (ev): -22.2348 -22.2348 -22.2012 -22.2012 -18.2524 -18.2524 -17.9160 -17.9158 -15.5396 -15.5393 -15.3495 -15.3493 -14.3222 -14.3220 -14.0912 -14.0910 -12.6536 -12.6532 -12.1324 -12.1319 -7.4840 -7.4769 -7.3368 -7.3276 -6.5293 -6.5192 -6.4388 -6.4326 -6.0987 -6.0892 -5.9711 -5.9650 -4.8496 -4.8425 -4.5875 -4.5711 -2.3743 -2.3664 -2.0435 -2.0363 -2.0141 -2.0091 -1.8799 -1.8784 -1.7720 -1.7691 -1.6723 -1.6711 -1.3328 -1.3242 -0.7499 -0.7462 0.6177 0.6296 0.6498 0.6579 0.7902 0.8034 1.1805 1.1920 1.3074 1.3156 1.5424 1.5510 1.9402 1.9488 2.1115 2.1235 2.3567 2.3715 2.8350 2.8358 3.0701 3.0758 3.2691 3.2753 3.3591 3.3667 3.4595 3.4655 3.6837 3.6916 3.9653 3.9804 4.2269 4.2335 4.3359 4.3523 4.4646 4.4698 4.6349 4.6371 8.6576 8.6674 9.1173 9.1196 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 0.0563 0.0323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1433 0.4421 ( 7700 PWs) bands (ev): -22.2301 -22.2301 -22.2051 -22.2051 -18.2175 -18.2174 -17.9604 -17.9602 -15.5179 -15.5174 -15.3783 -15.3780 -14.2878 -14.2876 -14.1187 -14.1184 -12.5892 -12.5885 -12.1924 -12.1916 -7.4567 -7.4492 -7.3504 -7.3422 -6.5047 -6.4895 -6.4232 -6.4134 -6.0714 -6.0638 -5.9722 -5.9634 -4.8574 -4.8552 -4.6492 -4.6362 -2.4154 -2.4121 -2.1148 -2.1133 -1.9693 -1.9656 -1.9617 -1.9579 -1.6839 -1.6836 -1.6727 -1.6703 -1.2248 -1.2191 -0.8408 -0.8392 0.5498 0.5565 0.5909 0.5965 0.7513 0.7590 0.9541 0.9639 1.6058 1.6089 1.6233 1.6244 2.0052 2.0238 2.1423 2.1549 2.5301 2.5475 2.7747 2.7768 3.0711 3.0797 3.1802 3.1926 3.4339 3.4442 3.4854 3.4903 3.7672 3.7782 3.8090 3.8172 4.1704 4.1783 4.3501 4.3671 4.5428 4.5459 4.5533 4.5647 8.6691 8.6704 8.9570 8.9587 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1433-0.7159 ( 7693 PWs) bands (ev): -22.2247 -22.2247 -22.2102 -22.2102 -18.1698 -18.1697 -18.0174 -18.0173 -15.4877 -15.4873 -15.4007 -15.4005 -14.2556 -14.2554 -14.1529 -14.1527 -12.5076 -12.5071 -12.2751 -12.2746 -7.4350 -7.4286 -7.3757 -7.3680 -6.4934 -6.4808 -6.4317 -6.4245 -6.0676 -6.0625 -5.9931 -5.9897 -4.7788 -4.7715 -4.6478 -4.6406 -2.4611 -2.4573 -2.1790 -2.1739 -2.0412 -2.0363 -1.9280 -1.9228 -1.6626 -1.6574 -1.5235 -1.5205 -1.1468 -1.1431 -0.9632 -0.9615 0.4842 0.4881 0.5612 0.5693 0.7041 0.7084 0.9816 0.9886 1.6807 1.6882 1.7314 1.7405 1.9492 1.9532 2.1895 2.1953 2.4771 2.4824 2.6623 2.6758 2.9931 2.9983 3.2049 3.2183 3.5037 3.5086 3.5738 3.5778 3.7784 3.7837 3.8969 3.9155 4.1205 4.1246 4.3176 4.3223 4.4373 4.4404 4.5468 4.5568 8.7825 8.7848 9.0112 9.0140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9931 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1433-0.4264 ( 7703 PWs) bands (ev): -22.2282 -22.2282 -22.2072 -22.2072 -18.1965 -18.1964 -17.9871 -17.9869 -15.5008 -15.5007 -15.3762 -15.3760 -14.2838 -14.2834 -14.1331 -14.1329 -12.5548 -12.5546 -12.2330 -12.2326 -7.4617 -7.4475 -7.3756 -7.3585 -6.5088 -6.5060 -6.4532 -6.4484 -6.0883 -6.0748 -6.0075 -6.0045 -4.7540 -4.7364 -4.5712 -4.5451 -2.4294 -2.4205 -2.2038 -2.2023 -2.0548 -2.0457 -1.9051 -1.8991 -1.6965 -1.6949 -1.4682 -1.4626 -1.1565 -1.1536 -0.9537 -0.9496 0.5301 0.5364 0.6136 0.6184 0.7260 0.7341 1.0090 1.0174 1.5984 1.6061 1.6870 1.6937 1.8513 1.8634 2.1849 2.1909 2.3312 2.3354 2.6677 2.6700 2.9937 2.9999 3.3371 3.3459 3.4900 3.4961 3.5615 3.5652 3.6442 3.6563 4.0556 4.0649 4.1191 4.1289 4.2781 4.2858 4.3910 4.4029 4.5536 4.5589 8.7773 8.7886 9.2264 9.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9972 0.5209 0.3098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4325-0.1238 ( 7703 PWs) bands (ev): -22.2282 -22.2282 -22.2072 -22.2072 -18.1965 -18.1964 -17.9871 -17.9869 -15.5008 -15.5007 -15.3761 -15.3760 -14.2838 -14.2834 -14.1331 -14.1329 -12.5548 -12.5546 -12.2330 -12.2326 -7.4617 -7.4475 -7.3756 -7.3585 -6.5088 -6.5060 -6.4532 -6.4484 -6.0883 -6.0748 -6.0075 -6.0045 -4.7540 -4.7364 -4.5712 -4.5451 -2.4294 -2.4205 -2.2038 -2.2023 -2.0548 -2.0457 -1.9051 -1.8991 -1.6965 -1.6949 -1.4682 -1.4626 -1.1565 -1.1536 -0.9537 -0.9496 0.5301 0.5364 0.6136 0.6184 0.7260 0.7341 1.0090 1.0174 1.5984 1.6061 1.6870 1.6937 1.8513 1.8634 2.1849 2.1909 2.3312 2.3354 2.6677 2.6700 2.9937 2.9999 3.3371 3.3459 3.4900 3.4961 3.5615 3.5652 3.6442 3.6563 4.0556 4.0649 4.1191 4.1289 4.2781 4.2858 4.3910 4.4029 4.5536 4.5589 8.7773 8.7886 9.2264 9.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9972 0.5208 0.3098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4325 0.1657 ( 7695 PWs) bands (ev): -22.2301 -22.2301 -22.2051 -22.2051 -18.2172 -18.2172 -17.9603 -17.9602 -15.5212 -15.5212 -15.3762 -15.3761 -14.2905 -14.2901 -14.1125 -14.1124 -12.5884 -12.5882 -12.1946 -12.1942 -7.4660 -7.4563 -7.3472 -7.3374 -6.5061 -6.4891 -6.4103 -6.4095 -6.0854 -6.0537 -5.9762 -5.9690 -4.8508 -4.8489 -4.6720 -4.6596 -2.3856 -2.3849 -2.1119 -2.1104 -2.0176 -2.0159 -1.9025 -1.8991 -1.7367 -1.7332 -1.5623 -1.5566 -1.2771 -1.2724 -0.8743 -0.8680 0.5958 0.6025 0.6240 0.6247 0.7561 0.7636 1.0142 1.0206 1.4951 1.5014 1.5397 1.5438 2.1197 2.1239 2.1408 2.1427 2.4231 2.4354 2.7253 2.7263 3.0804 3.0909 3.2928 3.3025 3.3976 3.3992 3.4575 3.4686 3.6594 3.6628 4.0446 4.0471 4.1913 4.1919 4.3339 4.3347 4.4173 4.4179 4.5932 4.5941 8.6432 8.6520 9.0167 9.0168 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 0.2629 0.2167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4325 0.4552 ( 7695 PWs) bands (ev): -22.2274 -22.2274 -22.2074 -22.2074 -18.1945 -18.1944 -17.9814 -17.9814 -15.5240 -15.5238 -15.4103 -15.4102 -14.2546 -14.2544 -14.1161 -14.1160 -12.5509 -12.5506 -12.2256 -12.2252 -7.4505 -7.4459 -7.3514 -7.3470 -6.5111 -6.4961 -6.4106 -6.4067 -6.0774 -6.0536 -5.9646 -5.9605 -4.8414 -4.8354 -4.7421 -4.7402 -2.2970 -2.2925 -1.9984 -1.9950 -1.9721 -1.9671 -1.8971 -1.8927 -1.6906 -1.6848 -1.6484 -1.6476 -1.3140 -1.3114 -0.9372 -0.9328 0.5321 0.5401 0.5841 0.5872 0.7494 0.7581 1.1025 1.1117 1.3525 1.3585 1.5058 1.5095 1.9783 1.9952 2.2431 2.2580 2.4779 2.4805 2.6944 2.6995 3.0182 3.0267 3.3416 3.3509 3.4020 3.4050 3.5486 3.5617 3.7757 3.7800 3.9509 3.9634 4.1889 4.1924 4.3424 4.3447 4.4477 4.4540 4.5463 4.5515 8.7301 8.7339 8.9959 8.9963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9979 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4325-0.7028 ( 7688 PWs) bands (ev): -22.2220 -22.2220 -22.2128 -22.2128 -18.1404 -18.1403 -18.0407 -18.0406 -15.4933 -15.4931 -15.4429 -15.4428 -14.2131 -14.2129 -14.1517 -14.1515 -12.4646 -12.4639 -12.3129 -12.3123 -7.4295 -7.4284 -7.3850 -7.3798 -6.5173 -6.5102 -6.4548 -6.4520 -6.0647 -6.0635 -6.0057 -6.0056 -4.7188 -4.7168 -4.6861 -4.6843 -2.2752 -2.2745 -2.1069 -2.1020 -1.9027 -1.9023 -1.8746 -1.8738 -1.6462 -1.6458 -1.6084 -1.6083 -1.2047 -1.2017 -1.0558 -1.0532 0.5086 0.5113 0.5259 0.5299 0.8343 0.8403 0.9492 0.9549 1.4460 1.4475 1.5894 1.5927 1.8662 1.8771 2.0111 2.0291 2.4783 2.4904 2.5491 2.5551 3.1129 3.1197 3.3500 3.3628 3.5631 3.5689 3.6986 3.7038 3.7699 3.7788 3.8579 3.8662 4.1915 4.1933 4.2675 4.2680 4.4526 4.4538 4.4687 4.4771 9.0032 9.0048 9.1907 9.1907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9964 0.0196 0.0135 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4325-0.4133 ( 7674 PWs) bands (ev): -22.2225 -22.2225 -22.2127 -22.2127 -18.1416 -18.1415 -18.0441 -18.0440 -15.4813 -15.4812 -15.4201 -15.4199 -14.2320 -14.2316 -14.1609 -14.1606 -12.4671 -12.4666 -12.3171 -12.3166 -7.4400 -7.4232 -7.4064 -7.3871 -6.5191 -6.5109 -6.4780 -6.4759 -6.0715 -6.0695 -6.0278 -6.0260 -4.6840 -4.6611 -4.5842 -4.5613 -2.3461 -2.3344 -2.2337 -2.2265 -1.9954 -1.9845 -1.8801 -1.8727 -1.6533 -1.6498 -1.4593 -1.4573 -1.1262 -1.1207 -1.0502 -1.0440 0.5037 0.5042 0.5595 0.5618 0.7278 0.7313 0.9956 1.0026 1.5756 1.5846 1.6320 1.6377 1.7195 1.7349 2.0494 2.0618 2.3786 2.3831 2.6939 2.7001 3.1055 3.1161 3.2447 3.2550 3.5746 3.5776 3.6492 3.6527 3.7810 3.7957 3.9136 3.9414 4.1177 4.1197 4.2652 4.2659 4.4108 4.4234 4.4640 4.4693 9.0394 9.0488 9.3395 9.3437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9932 0.4309 0.3687 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7243-0.1764 ( 7693 PWs) bands (ev): -22.2247 -22.2247 -22.2102 -22.2102 -18.1698 -18.1697 -18.0174 -18.0173 -15.4877 -15.4873 -15.4007 -15.4005 -14.2557 -14.2554 -14.1529 -14.1527 -12.5076 -12.5071 -12.2751 -12.2746 -7.4350 -7.4286 -7.3757 -7.3680 -6.4934 -6.4808 -6.4317 -6.4245 -6.0676 -6.0625 -5.9931 -5.9897 -4.7788 -4.7715 -4.6478 -4.6406 -2.4611 -2.4574 -2.1790 -2.1739 -2.0412 -2.0363 -1.9280 -1.9228 -1.6626 -1.6574 -1.5235 -1.5205 -1.1468 -1.1431 -0.9632 -0.9615 0.4842 0.4881 0.5612 0.5693 0.7041 0.7084 0.9816 0.9886 1.6807 1.6883 1.7314 1.7405 1.9492 1.9532 2.1895 2.1953 2.4771 2.4824 2.6623 2.6758 2.9931 2.9983 3.2049 3.2183 3.5037 3.5086 3.5738 3.5778 3.7784 3.7837 3.8969 3.9155 4.1205 4.1246 4.3176 4.3223 4.4373 4.4404 4.5468 4.5568 8.7825 8.7848 9.0112 9.0140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9931 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7243 0.1131 ( 7689 PWs) bands (ev): -22.2246 -22.2246 -22.2101 -22.2101 -18.1700 -18.1699 -18.0177 -18.0176 -15.4876 -15.4874 -15.3967 -15.3965 -14.2621 -14.2619 -14.1534 -14.1533 -12.5052 -12.5050 -12.2746 -12.2743 -7.4322 -7.4223 -7.3645 -7.3581 -6.5127 -6.4838 -6.4364 -6.4243 -6.0840 -6.0403 -5.9935 -5.9828 -4.7781 -4.7651 -4.6570 -4.6467 -2.4239 -2.4191 -2.1793 -2.1782 -2.0807 -2.0781 -1.9643 -1.9602 -1.6506 -1.6464 -1.5168 -1.5115 -1.1301 -1.1251 -0.9407 -0.9356 0.4436 0.4536 0.5433 0.5532 0.6512 0.6536 0.9726 0.9776 1.6405 1.6446 1.7780 1.7877 1.9506 1.9532 2.1096 2.1172 2.6140 2.6275 2.7658 2.7689 3.0255 3.0383 3.2200 3.2246 3.5023 3.5101 3.5730 3.5767 3.6396 3.6448 3.9809 3.9873 4.0873 4.0988 4.2975 4.3072 4.4589 4.4619 4.5814 4.5906 8.6968 8.6978 8.8899 8.8929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9936 0.6046 0.5099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7243 0.4026 ( 7677 PWs) bands (ev): -22.2219 -22.2219 -22.2128 -22.2127 -18.1407 -18.1407 -18.0412 -18.0411 -15.4922 -15.4922 -15.4381 -15.4381 -14.2210 -14.2208 -14.1542 -14.1541 -12.4614 -12.4612 -12.3115 -12.3112 -7.4221 -7.4149 -7.3673 -7.3672 -6.5422 -6.5189 -6.4618 -6.4599 -6.0819 -6.0377 -6.0014 -5.9975 -4.7191 -4.7114 -4.6936 -4.6910 -2.1894 -2.1829 -2.1063 -2.1009 -1.9948 -1.9856 -1.9598 -1.9535 -1.6463 -1.6399 -1.5805 -1.5719 -1.1772 -1.1681 -1.0144 -1.0056 0.4761 0.4812 0.5331 0.5339 0.6659 0.6714 0.8306 0.8319 1.6200 1.6220 1.6308 1.6327 1.8589 1.8612 1.9562 1.9605 2.5880 2.5925 2.6146 2.6241 3.2505 3.2593 3.3899 3.4004 3.5018 3.5048 3.5383 3.5459 3.7553 3.7563 3.9319 3.9379 4.1715 4.1765 4.2783 4.2830 4.4673 4.4701 4.5199 4.5215 8.8239 8.8249 8.9780 8.9791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9993 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7243-0.7554 ( 7686 PWs) bands (ev): -22.2192 -22.2192 -22.2155 -22.2155 -18.1077 -18.1076 -18.0701 -18.0700 -15.4934 -15.4932 -15.4681 -15.4679 -14.1861 -14.1859 -14.1587 -14.1586 -12.4147 -12.4143 -12.3567 -12.3565 -7.4097 -7.4016 -7.3981 -7.3875 -6.5309 -6.5216 -6.4956 -6.4892 -6.0596 -6.0443 -6.0262 -6.0165 -4.7233 -4.7074 -4.6735 -4.6667 -2.1487 -2.1392 -2.0341 -2.0278 -1.8932 -1.8907 -1.8424 -1.8329 -1.6390 -1.6357 -1.6074 -1.5994 -1.2435 -1.2397 -1.1363 -1.1262 0.4633 0.4677 0.4910 0.4952 0.7315 0.7381 0.9884 0.9958 1.4270 1.4301 1.5320 1.5401 1.8133 1.8378 2.0992 2.1090 2.2013 2.2084 2.5289 2.5427 3.3598 3.3737 3.3951 3.4053 3.6144 3.6227 3.6393 3.6575 3.8117 3.8151 3.8631 3.8651 4.1653 4.1722 4.3485 4.3521 4.3757 4.3837 4.4745 4.4778 9.0688 9.0718 9.1606 9.1622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9068 0.8413 0.6092 0.2914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7243-0.4659 ( 7688 PWs) bands (ev): -22.2220 -22.2220 -22.2128 -22.2128 -18.1404 -18.1403 -18.0407 -18.0406 -15.4934 -15.4931 -15.4429 -15.4428 -14.2131 -14.2129 -14.1517 -14.1515 -12.4646 -12.4639 -12.3129 -12.3123 -7.4295 -7.4284 -7.3850 -7.3798 -6.5173 -6.5102 -6.4548 -6.4520 -6.0647 -6.0635 -6.0057 -6.0056 -4.7188 -4.7168 -4.6861 -4.6843 -2.2752 -2.2745 -2.1069 -2.1020 -1.9027 -1.9023 -1.8746 -1.8738 -1.6462 -1.6458 -1.6084 -1.6083 -1.2047 -1.2017 -1.0558 -1.0532 0.5087 0.5113 0.5259 0.5299 0.8343 0.8403 0.9492 0.9549 1.4460 1.4475 1.5894 1.5927 1.8662 1.8771 2.0111 2.0291 2.4783 2.4904 2.5491 2.5551 3.1129 3.1197 3.3500 3.3628 3.5631 3.5689 3.6986 3.7038 3.7699 3.7788 3.8579 3.8662 4.1914 4.1933 4.2675 4.2680 4.4526 4.4538 4.4687 4.4771 9.0032 9.0048 9.1907 9.1907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9964 0.0196 0.0135 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4351-0.1632 ( 7700 PWs) bands (ev): -22.2301 -22.2301 -22.2051 -22.2051 -18.2175 -18.2174 -17.9604 -17.9602 -15.5179 -15.5174 -15.3783 -15.3780 -14.2878 -14.2876 -14.1187 -14.1184 -12.5892 -12.5885 -12.1924 -12.1916 -7.4567 -7.4492 -7.3504 -7.3422 -6.5047 -6.4895 -6.4232 -6.4134 -6.0714 -6.0638 -5.9722 -5.9634 -4.8574 -4.8552 -4.6492 -4.6362 -2.4154 -2.4121 -2.1148 -2.1133 -1.9693 -1.9656 -1.9617 -1.9579 -1.6839 -1.6836 -1.6727 -1.6703 -1.2248 -1.2191 -0.8408 -0.8392 0.5499 0.5565 0.5909 0.5965 0.7513 0.7590 0.9541 0.9639 1.6058 1.6089 1.6233 1.6244 2.0052 2.0238 2.1423 2.1549 2.5301 2.5474 2.7747 2.7768 3.0711 3.0797 3.1802 3.1927 3.4339 3.4442 3.4854 3.4903 3.7672 3.7782 3.8090 3.8172 4.1704 4.1783 4.3501 4.3671 4.5428 4.5459 4.5533 4.5647 8.6691 8.6704 8.9570 8.9587 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4351 0.1263 ( 7704 PWs) bands (ev): -22.2281 -22.2280 -22.2071 -22.2071 -18.1973 -18.1971 -17.9877 -17.9875 -15.4943 -15.4937 -15.3737 -15.3731 -14.2887 -14.2885 -14.1456 -14.1453 -12.5526 -12.5522 -12.2280 -12.2273 -7.4382 -7.4253 -7.3646 -7.3519 -6.5356 -6.5119 -6.4778 -6.4625 -6.0783 -6.0622 -6.0027 -5.9862 -4.7585 -4.7439 -4.5470 -4.5187 -2.4100 -2.3966 -2.2074 -2.2041 -2.1175 -2.1148 -1.9929 -1.9909 -1.6418 -1.6317 -1.5699 -1.5631 -1.0806 -1.0705 -0.8506 -0.8453 0.3992 0.4019 0.5296 0.5355 0.6683 0.6754 0.9414 0.9495 1.5706 1.5727 1.8689 1.8775 1.8973 1.9021 1.9947 2.0010 2.6392 2.6521 2.9568 2.9655 3.0857 3.0902 3.1767 3.1872 3.4229 3.4262 3.5221 3.5253 3.7194 3.7253 3.8488 3.8670 4.0662 4.0778 4.3043 4.3262 4.5126 4.5151 4.6111 4.6226 8.6722 8.6776 8.8985 8.9025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0043 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4351 0.4158 ( 7677 PWs) bands (ev): -22.2223 -22.2223 -22.2125 -22.2125 -18.1425 -18.1423 -18.0450 -18.0447 -15.4751 -15.4745 -15.4151 -15.4145 -14.2412 -14.2412 -14.1730 -14.1727 -12.4632 -12.4630 -12.3120 -12.3117 -7.4141 -7.3987 -7.3853 -7.3685 -6.5509 -6.5361 -6.5008 -6.4896 -6.0688 -6.0510 -6.0215 -6.0006 -4.6878 -4.6632 -4.5786 -4.5520 -2.2923 -2.2825 -2.1597 -2.1547 -2.1213 -2.1207 -2.0023 -1.9982 -1.6041 -1.5934 -1.5491 -1.5467 -1.0549 -1.0431 -0.9291 -0.9242 0.4081 0.4163 0.4900 0.4957 0.5650 0.5702 0.8891 0.8909 1.5110 1.5167 1.7935 1.8076 1.8565 1.8655 1.9312 1.9384 2.5820 2.6000 2.8769 2.8874 3.2777 3.2849 3.3381 3.3390 3.4570 3.4713 3.6032 3.6099 3.6724 3.6788 3.8929 3.9063 4.0141 4.0317 4.2786 4.2887 4.4809 4.4827 4.5848 4.5901 8.7695 8.7744 8.9022 8.9045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9569 0.9312 0.1206 0.0787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4351-0.7422 ( 7677 PWs) bands (ev): -22.2219 -22.2219 -22.2128 -22.2127 -18.1407 -18.1407 -18.0412 -18.0411 -15.4922 -15.4922 -15.4381 -15.4381 -14.2210 -14.2208 -14.1542 -14.1541 -12.4614 -12.4612 -12.3115 -12.3112 -7.4221 -7.4149 -7.3673 -7.3672 -6.5422 -6.5189 -6.4618 -6.4599 -6.0819 -6.0377 -6.0014 -5.9975 -4.7191 -4.7114 -4.6936 -4.6910 -2.1894 -2.1829 -2.1063 -2.1009 -1.9948 -1.9856 -1.9598 -1.9535 -1.6463 -1.6399 -1.5805 -1.5719 -1.1772 -1.1681 -1.0144 -1.0056 0.4761 0.4812 0.5331 0.5339 0.6659 0.6714 0.8306 0.8319 1.6200 1.6220 1.6308 1.6327 1.8589 1.8612 1.9562 1.9605 2.5880 2.5925 2.6146 2.6241 3.2505 3.2593 3.3899 3.4004 3.5018 3.5048 3.5383 3.5459 3.7553 3.7563 3.9319 3.9379 4.1715 4.1765 4.2783 4.2830 4.4673 4.4701 4.5199 4.5215 8.8239 8.8249 8.9780 8.9791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9993 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4351-0.4527 ( 7695 PWs) bands (ev): -22.2274 -22.2274 -22.2074 -22.2074 -18.1945 -18.1944 -17.9814 -17.9814 -15.5240 -15.5238 -15.4103 -15.4102 -14.2546 -14.2544 -14.1161 -14.1160 -12.5509 -12.5506 -12.2256 -12.2252 -7.4505 -7.4459 -7.3514 -7.3470 -6.5111 -6.4961 -6.4106 -6.4067 -6.0774 -6.0536 -5.9646 -5.9605 -4.8414 -4.8354 -4.7421 -4.7402 -2.2970 -2.2925 -1.9984 -1.9950 -1.9721 -1.9671 -1.8971 -1.8927 -1.6906 -1.6848 -1.6484 -1.6476 -1.3140 -1.3114 -0.9372 -0.9328 0.5321 0.5401 0.5842 0.5872 0.7494 0.7581 1.1025 1.1117 1.3525 1.3585 1.5058 1.5095 1.9783 1.9952 2.2431 2.2580 2.4779 2.4805 2.6944 2.6995 3.0182 3.0267 3.3416 3.3509 3.4020 3.4050 3.5486 3.5617 3.7758 3.7800 3.9509 3.9634 4.1889 4.1924 4.3424 4.3447 4.4477 4.4540 4.5463 4.5515 8.7301 8.7339 8.9959 8.9963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9979 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2918-0.3001 ( 7713 PWs) bands (ev): -22.2283 -22.2283 -22.2067 -22.2067 -18.2023 -18.2022 -17.9791 -17.9790 -15.5118 -15.5116 -15.3804 -15.3802 -14.2818 -14.2816 -14.1264 -14.1262 -12.5616 -12.5614 -12.2200 -12.2197 -7.4488 -7.4418 -7.3598 -7.3517 -6.4975 -6.4921 -6.4230 -6.4183 -6.0740 -6.0651 -5.9759 -5.9695 -4.8386 -4.8317 -4.6382 -4.6266 -2.4729 -2.4689 -2.1228 -2.1220 -1.9818 -1.9774 -1.9009 -1.9000 -1.7246 -1.7218 -1.5954 -1.5926 -1.1970 -1.1940 -0.8920 -0.8881 0.4318 0.4364 0.6051 0.6078 0.6782 0.6846 1.2728 1.2774 1.3847 1.3879 1.6899 1.6943 1.9649 1.9707 2.2349 2.2399 2.4838 2.4959 2.7913 2.7979 2.9836 2.9897 3.1634 3.1702 3.4700 3.4734 3.5761 3.5802 3.7544 3.7710 3.8866 3.8981 4.0987 4.1051 4.3407 4.3438 4.4746 4.4780 4.5925 4.5961 8.6564 8.6621 8.9669 8.9685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9917 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2918-0.0106 ( 7704 PWs) bands (ev): -22.2281 -22.2280 -22.2071 -22.2071 -18.1973 -18.1971 -17.9877 -17.9875 -15.4943 -15.4936 -15.3737 -15.3731 -14.2888 -14.2885 -14.1456 -14.1453 -12.5526 -12.5522 -12.2280 -12.2273 -7.4382 -7.4253 -7.3646 -7.3519 -6.5355 -6.5119 -6.4778 -6.4625 -6.0783 -6.0622 -6.0027 -5.9862 -4.7585 -4.7439 -4.5470 -4.5187 -2.4100 -2.3966 -2.2074 -2.2041 -2.1175 -2.1148 -1.9929 -1.9909 -1.6418 -1.6317 -1.5699 -1.5631 -1.0806 -1.0705 -0.8506 -0.8453 0.3992 0.4019 0.5296 0.5355 0.6683 0.6754 0.9414 0.9495 1.5706 1.5727 1.8689 1.8775 1.8973 1.9021 1.9947 2.0010 2.6392 2.6521 2.9568 2.9655 3.0857 3.0901 3.1767 3.1872 3.4229 3.4262 3.5221 3.5253 3.7194 3.7253 3.8488 3.8671 4.0662 4.0778 4.3043 4.3262 4.5126 4.5151 4.6111 4.6226 8.6722 8.6776 8.8985 8.9025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0043 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2918 0.2789 ( 7688 PWs) bands (ev): -22.2236 -22.2236 -22.2114 -22.2114 -18.1566 -18.1564 -18.0368 -18.0365 -15.4563 -15.4554 -15.3881 -15.3873 -14.2701 -14.2699 -14.1888 -14.1886 -12.4820 -12.4817 -12.2956 -12.2949 -7.4133 -7.3971 -7.3761 -7.3608 -6.5516 -6.5260 -6.5258 -6.5039 -6.0607 -6.0413 -6.0292 -6.0060 -4.6504 -4.6286 -4.5232 -4.4865 -2.3346 -2.3205 -2.3181 -2.3152 -2.1521 -2.1503 -2.1211 -2.1192 -1.5637 -1.5609 -1.5405 -1.5402 -0.9321 -0.9235 -0.8582 -0.8519 0.3844 0.3895 0.4205 0.4249 0.6730 0.6769 0.7650 0.7715 1.4937 1.5011 1.6388 1.6605 2.0591 2.0658 2.0697 2.0735 2.8984 2.9082 3.1134 3.1153 3.1445 3.1503 3.1653 3.1771 3.3700 3.3751 3.4982 3.5032 3.6749 3.6830 3.9185 3.9246 3.9900 3.9986 4.1945 4.2049 4.5406 4.5521 4.6028 4.6219 8.6750 8.6779 8.7669 8.7710 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 0.1025 0.0593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2918-0.8791 ( 7690 PWs) bands (ev): -22.2191 -22.2191 -22.2156 -22.2156 -18.1164 -18.1164 -18.0786 -18.0785 -15.4389 -15.4389 -15.4155 -15.4155 -14.2378 -14.2376 -14.2088 -14.2087 -12.4166 -12.4165 -12.3605 -12.3603 -7.4029 -7.3939 -7.3753 -7.3722 -6.5379 -6.5155 -6.4939 -6.4821 -6.0713 -6.0272 -6.0260 -6.0061 -4.6300 -4.6205 -4.6028 -4.5928 -2.3490 -2.3443 -2.2977 -2.2935 -2.1297 -2.1297 -2.1086 -2.1073 -1.5645 -1.5636 -1.5129 -1.5080 -0.9577 -0.9547 -0.9165 -0.9128 0.4113 0.4132 0.4277 0.4305 0.6827 0.6839 0.7444 0.7457 1.6429 1.6476 1.6874 1.6914 2.0293 2.0349 2.0393 2.0414 2.8440 2.8552 2.9008 2.9038 3.1541 3.1629 3.1978 3.1989 3.4976 3.5023 3.5052 3.5067 3.7197 3.7225 3.8658 3.8703 4.1187 4.1187 4.1339 4.1378 4.5505 4.5539 4.5670 4.5679 8.7199 8.7237 8.7540 8.7564 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 0.0042 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2918-0.5896 ( 7689 PWs) bands (ev): -22.2246 -22.2246 -22.2101 -22.2101 -18.1700 -18.1699 -18.0177 -18.0176 -15.4876 -15.4874 -15.3967 -15.3965 -14.2621 -14.2619 -14.1534 -14.1533 -12.5052 -12.5050 -12.2746 -12.2743 -7.4322 -7.4223 -7.3645 -7.3581 -6.5127 -6.4838 -6.4364 -6.4243 -6.0840 -6.0403 -5.9935 -5.9828 -4.7781 -4.7651 -4.6570 -4.6467 -2.4239 -2.4191 -2.1793 -2.1782 -2.0807 -2.0781 -1.9643 -1.9602 -1.6506 -1.6464 -1.5168 -1.5115 -1.1301 -1.1251 -0.9407 -0.9356 0.4436 0.4536 0.5433 0.5532 0.6512 0.6536 0.9726 0.9776 1.6405 1.6446 1.7780 1.7877 1.9506 1.9532 2.1096 2.1172 2.6140 2.6275 2.7659 2.7689 3.0255 3.0382 3.2200 3.2246 3.5023 3.5101 3.5730 3.5767 3.6396 3.6448 3.9809 3.9873 4.0873 4.0988 4.2975 4.3072 4.4589 4.4619 4.5814 4.5906 8.6968 8.6978 8.8899 8.8929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9936 0.6045 0.5098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0026-0.2870 ( 7703 PWs) bands (ev): -22.2282 -22.2282 -22.2072 -22.2072 -18.1965 -18.1964 -17.9871 -17.9869 -15.5007 -15.5007 -15.3762 -15.3760 -14.2838 -14.2834 -14.1331 -14.1329 -12.5548 -12.5546 -12.2330 -12.2326 -7.4617 -7.4475 -7.3756 -7.3585 -6.5088 -6.5060 -6.4532 -6.4484 -6.0883 -6.0748 -6.0074 -6.0045 -4.7540 -4.7364 -4.5712 -4.5451 -2.4294 -2.4205 -2.2038 -2.2023 -2.0548 -2.0457 -1.9051 -1.8991 -1.6965 -1.6949 -1.4682 -1.4626 -1.1565 -1.1536 -0.9537 -0.9496 0.5301 0.5364 0.6136 0.6184 0.7260 0.7341 1.0090 1.0174 1.5984 1.6061 1.6870 1.6937 1.8513 1.8634 2.1849 2.1909 2.3312 2.3354 2.6677 2.6700 2.9937 2.9999 3.3371 3.3459 3.4900 3.4961 3.5615 3.5652 3.6442 3.6563 4.0556 4.0649 4.1191 4.1289 4.2781 4.2858 4.3910 4.4029 4.5536 4.5589 8.7773 8.7886 9.2264 9.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9972 0.5207 0.3097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0026 0.0025 ( 7712 PWs) bands (ev): -22.2307 -22.2307 -22.2049 -22.2049 -18.2165 -18.2163 -17.9614 -17.9612 -15.5166 -15.5162 -15.3655 -15.3651 -14.2988 -14.2985 -14.1193 -14.1190 -12.5896 -12.5894 -12.1947 -12.1943 -7.4618 -7.4487 -7.3665 -7.3497 -6.5415 -6.5249 -6.4747 -6.4688 -6.0929 -6.0862 -5.9987 -5.9887 -4.7617 -4.7435 -4.5285 -4.5025 -2.3934 -2.3797 -2.1763 -2.1714 -2.0142 -2.0021 -1.9033 -1.9024 -1.7386 -1.7350 -1.5544 -1.5508 -1.1620 -1.1542 -0.8626 -0.8566 0.4375 0.4429 0.5927 0.5955 0.6889 0.6981 1.2726 1.2807 1.3162 1.3259 1.7077 1.7174 1.7787 1.7846 2.0712 2.0869 2.3775 2.3955 2.8927 2.8948 3.0869 3.0874 3.2769 3.2934 3.4316 3.4401 3.5252 3.5274 3.7287 3.7522 3.9187 3.9338 4.0839 4.0972 4.3270 4.3469 4.4730 4.4764 4.5892 4.5906 8.7160 8.7283 9.1546 9.1583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.0022 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0026 0.2920 ( 7704 PWs) bands (ev): -22.2281 -22.2280 -22.2071 -22.2071 -18.1973 -18.1971 -17.9877 -17.9875 -15.4943 -15.4936 -15.3737 -15.3731 -14.2888 -14.2885 -14.1456 -14.1453 -12.5526 -12.5522 -12.2280 -12.2273 -7.4382 -7.4253 -7.3646 -7.3519 -6.5355 -6.5119 -6.4778 -6.4625 -6.0783 -6.0622 -6.0027 -5.9862 -4.7585 -4.7439 -4.5470 -4.5187 -2.4100 -2.3966 -2.2074 -2.2041 -2.1175 -2.1148 -1.9929 -1.9909 -1.6418 -1.6317 -1.5699 -1.5631 -1.0806 -1.0705 -0.8506 -0.8453 0.3992 0.4019 0.5296 0.5355 0.6683 0.6754 0.9414 0.9495 1.5706 1.5727 1.8689 1.8775 1.8973 1.9021 1.9947 2.0010 2.6392 2.6521 2.9568 2.9655 3.0857 3.0901 3.1767 3.1872 3.4229 3.4262 3.5221 3.5253 3.7194 3.7253 3.8488 3.8671 4.0662 4.0778 4.3043 4.3262 4.5126 4.5151 4.6111 4.6226 8.6722 8.6776 8.8985 8.9025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0043 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0026-0.8660 ( 7715 PWs) bands (ev): -22.2221 -22.2221 -22.2126 -22.2126 -18.1465 -18.1463 -18.0486 -18.0484 -15.4539 -15.4532 -15.4004 -15.3998 -14.2533 -14.2531 -14.1893 -14.1891 -12.4666 -12.4663 -12.3155 -12.3150 -7.4151 -7.4018 -7.3801 -7.3689 -6.4978 -6.4777 -6.4624 -6.4417 -6.0695 -6.0489 -6.0065 -5.9995 -4.7218 -4.7147 -4.6151 -4.5991 -2.4403 -2.4373 -2.3218 -2.3201 -2.1004 -2.0979 -2.0759 -2.0749 -1.5521 -1.5503 -1.4927 -1.4924 -1.0247 -1.0204 -0.9550 -0.9507 0.4442 0.4531 0.4731 0.4839 0.7228 0.7233 0.7901 0.7959 1.8251 1.8294 1.8957 1.9101 2.0168 2.0186 2.0742 2.0837 2.6327 2.6460 2.6949 2.6998 3.0875 3.0902 3.1144 3.1223 3.4930 3.4965 3.5564 3.5601 3.7797 3.7939 3.8603 3.8627 4.1174 4.1191 4.2167 4.2177 4.5000 4.5072 4.5662 4.5784 8.7395 8.7425 8.8465 8.8497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9981 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0026-0.5765 ( 7688 PWs) bands (ev): -22.2222 -22.2222 -22.2126 -22.2126 -18.1459 -18.1458 -18.0482 -18.0481 -15.4594 -15.4593 -15.4003 -15.4002 -14.2523 -14.2519 -14.1796 -14.1793 -12.4673 -12.4673 -12.3192 -12.3189 -7.4310 -7.4154 -7.3855 -7.3710 -6.4878 -6.4688 -6.4473 -6.4342 -6.0769 -6.0345 -6.0327 -6.0096 -4.7137 -4.7062 -4.6338 -4.6198 -2.4353 -2.4346 -2.3246 -2.3231 -2.0835 -2.0816 -2.0437 -2.0411 -1.5509 -1.5487 -1.4141 -1.4066 -1.0825 -1.0791 -1.0217 -1.0184 0.4928 0.4976 0.5204 0.5213 0.7408 0.7470 0.8338 0.8400 1.8453 1.8498 1.8713 1.8801 2.1163 2.1212 2.1686 2.1765 2.2769 2.2837 2.5304 2.5358 3.0284 3.0331 3.2506 3.2510 3.5437 3.5438 3.5588 3.5615 3.6908 3.6932 4.0153 4.0164 4.1499 4.1520 4.1942 4.1989 4.4580 4.4601 4.5196 4.5205 8.8443 8.8462 9.0003 9.0033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9983 0.9979 0.0343 0.0289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2866-0.2738 ( 7688 PWs) bands (ev): -22.2238 -22.2238 -22.2116 -22.2116 -18.1552 -18.1550 -18.0354 -18.0352 -15.4675 -15.4674 -15.3961 -15.3960 -14.2553 -14.2548 -14.1677 -14.1674 -12.4881 -12.4880 -12.3040 -12.3037 -7.4537 -7.4353 -7.4048 -7.3842 -6.5065 -6.5028 -6.4799 -6.4746 -6.0825 -6.0725 -6.0395 -6.0392 -4.6492 -4.6217 -4.5482 -4.5131 -2.4024 -2.3961 -2.3108 -2.3096 -2.0547 -2.0495 -1.9986 -1.9950 -1.5330 -1.5308 -1.3842 -1.3778 -1.0979 -1.0904 -1.0419 -1.0407 0.5431 0.5449 0.5543 0.5545 0.7752 0.7899 0.8296 0.8418 1.7324 1.7485 1.7704 1.7890 1.8322 1.8396 2.0794 2.0881 2.3972 2.3996 2.4576 2.4604 3.0335 3.0377 3.2824 3.2831 3.5358 3.5363 3.5655 3.5674 3.7384 3.7495 4.0561 4.0587 4.1789 4.1796 4.2329 4.2342 4.3240 4.3268 4.4639 4.4650 9.0285 9.0409 9.4487 9.4532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9972 0.9968 0.0011 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 k = 0.4000 0.2866 0.0157 ( 7703 PWs) bands (ev): -22.2282 -22.2282 -22.2072 -22.2072 -18.1965 -18.1964 -17.9871 -17.9869 -15.5007 -15.5007 -15.3762 -15.3760 -14.2838 -14.2834 -14.1331 -14.1329 -12.5548 -12.5546 -12.2330 -12.2326 -7.4617 -7.4475 -7.3756 -7.3585 -6.5088 -6.5060 -6.4532 -6.4484 -6.0883 -6.0748 -6.0074 -6.0045 -4.7540 -4.7364 -4.5712 -4.5451 -2.4294 -2.4205 -2.2038 -2.2023 -2.0548 -2.0457 -1.9051 -1.8991 -1.6965 -1.6949 -1.4682 -1.4626 -1.1565 -1.1536 -0.9537 -0.9496 0.5301 0.5364 0.6136 0.6183 0.7260 0.7341 1.0090 1.0174 1.5984 1.6061 1.6870 1.6937 1.8513 1.8634 2.1849 2.1909 2.3312 2.3354 2.6677 2.6700 2.9937 2.9999 3.3371 3.3459 3.4900 3.4961 3.5615 3.5652 3.6442 3.6563 4.0556 4.0649 4.1191 4.1289 4.2781 4.2858 4.3910 4.4029 4.5536 4.5589 8.7773 8.7886 9.2264 9.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9972 0.5208 0.3097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2866 0.3052 ( 7713 PWs) bands (ev): -22.2283 -22.2283 -22.2067 -22.2067 -18.2023 -18.2022 -17.9791 -17.9790 -15.5118 -15.5116 -15.3804 -15.3802 -14.2818 -14.2816 -14.1264 -14.1262 -12.5616 -12.5614 -12.2200 -12.2197 -7.4488 -7.4418 -7.3598 -7.3517 -6.4975 -6.4921 -6.4230 -6.4183 -6.0740 -6.0651 -5.9759 -5.9695 -4.8386 -4.8317 -4.6382 -4.6266 -2.4729 -2.4689 -2.1228 -2.1220 -1.9818 -1.9774 -1.9009 -1.9001 -1.7246 -1.7218 -1.5954 -1.5926 -1.1970 -1.1940 -0.8920 -0.8881 0.4318 0.4364 0.6051 0.6078 0.6782 0.6846 1.2728 1.2774 1.3847 1.3879 1.6899 1.6943 1.9648 1.9707 2.2349 2.2399 2.4838 2.4959 2.7913 2.7979 2.9836 2.9897 3.1634 3.1702 3.4701 3.4734 3.5761 3.5802 3.7544 3.7710 3.8866 3.8981 4.0987 4.1051 4.3407 4.3438 4.4746 4.4780 4.5924 4.5961 8.6564 8.6621 8.9669 8.9685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9917 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2866-0.8528 ( 7693 PWs) bands (ev): -22.2247 -22.2247 -22.2102 -22.2102 -18.1698 -18.1697 -18.0174 -18.0173 -15.4876 -15.4873 -15.4007 -15.4005 -14.2557 -14.2554 -14.1529 -14.1527 -12.5076 -12.5071 -12.2751 -12.2746 -7.4350 -7.4286 -7.3757 -7.3680 -6.4934 -6.4808 -6.4317 -6.4245 -6.0676 -6.0625 -5.9931 -5.9897 -4.7788 -4.7715 -4.6478 -4.6406 -2.4611 -2.4573 -2.1790 -2.1739 -2.0412 -2.0363 -1.9280 -1.9228 -1.6625 -1.6574 -1.5235 -1.5205 -1.1468 -1.1431 -0.9632 -0.9615 0.4842 0.4881 0.5612 0.5693 0.7041 0.7084 0.9816 0.9886 1.6807 1.6883 1.7314 1.7405 1.9492 1.9532 2.1895 2.1953 2.4771 2.4824 2.6623 2.6758 2.9931 2.9983 3.2049 3.2183 3.5037 3.5086 3.5737 3.5778 3.7784 3.7837 3.8969 3.9155 4.1205 4.1246 4.3176 4.3223 4.4373 4.4405 4.5468 4.5568 8.7825 8.7848 9.0112 9.0140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9949 0.9931 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2866-0.5633 ( 7677 PWs) bands (ev): -22.2193 -22.2193 -22.2158 -22.2158 -18.1154 -18.1153 -18.0774 -18.0773 -15.4451 -15.4448 -15.4256 -15.4254 -14.2204 -14.2203 -14.1971 -14.1969 -12.4235 -12.4231 -12.3656 -12.3653 -7.4278 -7.4225 -7.4041 -7.3994 -6.4960 -6.4846 -6.4704 -6.4632 -6.0662 -6.0610 -6.0387 -6.0385 -4.6359 -4.6327 -4.5999 -4.5951 -2.4077 -2.4034 -2.3207 -2.3122 -2.0418 -2.0414 -2.0084 -2.0068 -1.4864 -1.4860 -1.4432 -1.4400 -1.0886 -1.0848 -1.0548 -1.0533 0.5212 0.5244 0.5291 0.5316 0.7849 0.7878 0.8176 0.8206 1.7533 1.7564 1.8224 1.8258 1.9679 1.9739 2.0134 2.0261 2.3765 2.3826 2.5139 2.5148 3.0919 3.0956 3.1629 3.1732 3.5252 3.5256 3.6079 3.6089 3.8814 3.8825 3.8942 3.9038 4.1784 4.1827 4.2353 4.2429 4.3835 4.3838 4.4409 4.4509 9.1070 9.1103 9.2210 9.2240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9401 0.9360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8703-0.3264 ( 7677 PWs) bands (ev): -22.2193 -22.2193 -22.2158 -22.2158 -18.1154 -18.1153 -18.0774 -18.0773 -15.4451 -15.4448 -15.4256 -15.4254 -14.2204 -14.2203 -14.1971 -14.1969 -12.4235 -12.4231 -12.3656 -12.3653 -7.4278 -7.4225 -7.4041 -7.3994 -6.4960 -6.4846 -6.4704 -6.4632 -6.0662 -6.0610 -6.0387 -6.0385 -4.6359 -4.6327 -4.5999 -4.5951 -2.4077 -2.4034 -2.3207 -2.3122 -2.0418 -2.0414 -2.0084 -2.0068 -1.4864 -1.4860 -1.4432 -1.4400 -1.0886 -1.0848 -1.0548 -1.0533 0.5212 0.5244 0.5291 0.5316 0.7849 0.7878 0.8176 0.8206 1.7533 1.7564 1.8224 1.8258 1.9679 1.9739 2.0134 2.0261 2.3765 2.3826 2.5139 2.5148 3.0919 3.0956 3.1629 3.1732 3.5252 3.5256 3.6079 3.6089 3.8815 3.8825 3.8942 3.9038 4.1784 4.1827 4.2353 4.2430 4.3835 4.3838 4.4410 4.4509 9.1069 9.1103 9.2210 9.2240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.9401 0.9360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8703-0.0369 ( 7688 PWs) bands (ev): -22.2222 -22.2222 -22.2126 -22.2126 -18.1459 -18.1458 -18.0482 -18.0481 -15.4594 -15.4593 -15.4003 -15.4002 -14.2523 -14.2519 -14.1796 -14.1793 -12.4673 -12.4673 -12.3192 -12.3189 -7.4310 -7.4154 -7.3855 -7.3710 -6.4878 -6.4688 -6.4473 -6.4342 -6.0769 -6.0345 -6.0327 -6.0096 -4.7137 -4.7062 -4.6338 -4.6198 -2.4353 -2.4346 -2.3246 -2.3231 -2.0835 -2.0816 -2.0437 -2.0411 -1.5509 -1.5487 -1.4141 -1.4066 -1.0825 -1.0791 -1.0217 -1.0184 0.4928 0.4976 0.5204 0.5213 0.7408 0.7470 0.8338 0.8401 1.8453 1.8498 1.8713 1.8801 2.1163 2.1212 2.1686 2.1765 2.2769 2.2837 2.5304 2.5358 3.0284 3.0331 3.2506 3.2510 3.5437 3.5438 3.5588 3.5615 3.6908 3.6932 4.0153 4.0164 4.1499 4.1520 4.1942 4.1989 4.4580 4.4601 4.5196 4.5205 8.8443 8.8462 9.0003 9.0033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9983 0.9979 0.0342 0.0289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8703 0.2526 ( 7689 PWs) bands (ev): -22.2246 -22.2246 -22.2101 -22.2101 -18.1700 -18.1699 -18.0177 -18.0176 -15.4876 -15.4874 -15.3967 -15.3965 -14.2621 -14.2619 -14.1534 -14.1533 -12.5052 -12.5050 -12.2746 -12.2743 -7.4322 -7.4223 -7.3645 -7.3581 -6.5127 -6.4838 -6.4364 -6.4243 -6.0840 -6.0403 -5.9935 -5.9828 -4.7781 -4.7651 -4.6570 -4.6467 -2.4239 -2.4191 -2.1793 -2.1782 -2.0807 -2.0781 -1.9643 -1.9602 -1.6506 -1.6464 -1.5168 -1.5115 -1.1301 -1.1251 -0.9407 -0.9356 0.4436 0.4536 0.5433 0.5531 0.6512 0.6536 0.9726 0.9776 1.6405 1.6446 1.7780 1.7877 1.9506 1.9532 2.1096 2.1172 2.6140 2.6275 2.7659 2.7689 3.0255 3.0383 3.2200 3.2246 3.5023 3.5101 3.5730 3.5767 3.6396 3.6448 3.9809 3.9873 4.0873 4.0988 4.2976 4.3072 4.4589 4.4619 4.5814 4.5906 8.6968 8.6978 8.8899 8.8929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9936 0.6046 0.5099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8703-0.9055 ( 7677 PWs) bands (ev): -22.2249 -22.2249 -22.2101 -22.2101 -18.1673 -18.1672 -18.0153 -18.0152 -15.5017 -15.5015 -15.4083 -15.4080 -14.2493 -14.2491 -14.1420 -14.1419 -12.5054 -12.5052 -12.2729 -12.2728 -7.4339 -7.4257 -7.3792 -7.3682 -6.5292 -6.5102 -6.4613 -6.4527 -6.0817 -6.0610 -5.9993 -5.9920 -4.7621 -4.7422 -4.6142 -4.5984 -2.3764 -2.3666 -2.1337 -2.1289 -1.9477 -1.9444 -1.9107 -1.9029 -1.6908 -1.6875 -1.5485 -1.5460 -1.1756 -1.1713 -0.9685 -0.9647 0.4250 0.4300 0.5661 0.5682 0.6152 0.6167 1.2114 1.2158 1.4029 1.4066 1.6548 1.6634 1.8235 1.8322 2.1893 2.1977 2.3207 2.3363 2.7944 2.8047 3.0772 3.0800 3.3066 3.3114 3.5298 3.5398 3.6293 3.6346 3.7933 3.8072 3.8785 3.8874 4.0394 4.0441 4.3455 4.3508 4.4302 4.4353 4.5570 4.5595 8.8016 8.8064 9.0696 9.0711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9996 0.7654 0.6882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8703-0.6159 ( 7674 PWs) bands (ev): -22.2225 -22.2225 -22.2127 -22.2127 -18.1416 -18.1415 -18.0441 -18.0440 -15.4813 -15.4812 -15.4201 -15.4199 -14.2320 -14.2317 -14.1609 -14.1606 -12.4671 -12.4666 -12.3171 -12.3166 -7.4399 -7.4232 -7.4064 -7.3872 -6.5191 -6.5109 -6.4779 -6.4760 -6.0715 -6.0696 -6.0278 -6.0259 -4.6840 -4.6611 -4.5842 -4.5612 -2.3461 -2.3344 -2.2337 -2.2265 -1.9954 -1.9845 -1.8801 -1.8727 -1.6533 -1.6498 -1.4593 -1.4573 -1.1262 -1.1207 -1.0503 -1.0440 0.5038 0.5042 0.5595 0.5617 0.7277 0.7312 0.9956 1.0026 1.5756 1.5846 1.6320 1.6377 1.7195 1.7349 2.0493 2.0618 2.3786 2.3831 2.6939 2.7001 3.1055 3.1160 3.2447 3.2551 3.5746 3.5776 3.6491 3.6527 3.7810 3.7957 3.9136 3.9414 4.1177 4.1197 4.2652 4.2659 4.4108 4.4234 4.4640 4.4693 9.0394 9.0489 9.3395 9.3437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9932 0.4310 0.3689 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5811-0.3133 ( 7693 PWs) bands (ev): -22.2247 -22.2247 -22.2102 -22.2102 -18.1698 -18.1697 -18.0174 -18.0173 -15.4876 -15.4873 -15.4007 -15.4005 -14.2557 -14.2554 -14.1529 -14.1527 -12.5076 -12.5071 -12.2751 -12.2746 -7.4350 -7.4286 -7.3757 -7.3680 -6.4934 -6.4808 -6.4317 -6.4245 -6.0676 -6.0625 -5.9931 -5.9897 -4.7788 -4.7715 -4.6478 -4.6406 -2.4611 -2.4574 -2.1790 -2.1739 -2.0412 -2.0363 -1.9280 -1.9228 -1.6625 -1.6574 -1.5235 -1.5205 -1.1468 -1.1431 -0.9632 -0.9615 0.4842 0.4881 0.5612 0.5693 0.7041 0.7084 0.9816 0.9886 1.6807 1.6883 1.7314 1.7405 1.9492 1.9532 2.1895 2.1953 2.4771 2.4824 2.6623 2.6758 2.9931 2.9983 3.2049 3.2183 3.5037 3.5086 3.5738 3.5778 3.7784 3.7837 3.8969 3.9155 4.1205 4.1246 4.3176 4.3223 4.4373 4.4404 4.5468 4.5568 8.7825 8.7848 9.0112 9.0140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9931 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5811-0.0238 ( 7715 PWs) bands (ev): -22.2221 -22.2221 -22.2126 -22.2126 -18.1465 -18.1463 -18.0486 -18.0484 -15.4539 -15.4532 -15.4004 -15.3998 -14.2533 -14.2531 -14.1893 -14.1891 -12.4666 -12.4663 -12.3155 -12.3150 -7.4151 -7.4018 -7.3801 -7.3689 -6.4978 -6.4777 -6.4624 -6.4417 -6.0695 -6.0489 -6.0065 -5.9995 -4.7218 -4.7147 -4.6151 -4.5991 -2.4403 -2.4373 -2.3218 -2.3201 -2.1004 -2.0979 -2.0759 -2.0749 -1.5521 -1.5503 -1.4927 -1.4924 -1.0247 -1.0204 -0.9550 -0.9507 0.4442 0.4531 0.4731 0.4839 0.7228 0.7233 0.7901 0.7959 1.8251 1.8294 1.8957 1.9101 2.0168 2.0186 2.0742 2.0837 2.6327 2.6460 2.6949 2.6998 3.0875 3.0902 3.1144 3.1223 3.4930 3.4965 3.5564 3.5601 3.7797 3.7940 3.8603 3.8627 4.1174 4.1191 4.2167 4.2177 4.5000 4.5072 4.5662 4.5784 8.7395 8.7425 8.8465 8.8497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9981 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5811 0.2657 ( 7690 PWs) bands (ev): -22.2191 -22.2191 -22.2156 -22.2156 -18.1164 -18.1164 -18.0786 -18.0785 -15.4389 -15.4389 -15.4155 -15.4155 -14.2378 -14.2376 -14.2088 -14.2087 -12.4166 -12.4165 -12.3605 -12.3603 -7.4029 -7.3939 -7.3753 -7.3722 -6.5379 -6.5155 -6.4939 -6.4821 -6.0713 -6.0272 -6.0260 -6.0061 -4.6300 -4.6205 -4.6028 -4.5928 -2.3490 -2.3443 -2.2977 -2.2935 -2.1297 -2.1297 -2.1086 -2.1073 -1.5645 -1.5636 -1.5129 -1.5080 -0.9577 -0.9547 -0.9165 -0.9128 0.4113 0.4132 0.4277 0.4305 0.6827 0.6839 0.7444 0.7457 1.6429 1.6476 1.6874 1.6914 2.0293 2.0349 2.0393 2.0414 2.8440 2.8552 2.9008 2.9038 3.1541 3.1629 3.1978 3.1989 3.4976 3.5023 3.5052 3.5067 3.7197 3.7225 3.8658 3.8703 4.1187 4.1187 4.1339 4.1378 4.5505 4.5539 4.5670 4.5679 8.7199 8.7237 8.7540 8.7564 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 0.0042 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5811-0.8923 ( 7677 PWs) bands (ev): -22.2223 -22.2223 -22.2125 -22.2125 -18.1425 -18.1423 -18.0450 -18.0447 -15.4751 -15.4745 -15.4151 -15.4145 -14.2412 -14.2412 -14.1730 -14.1727 -12.4632 -12.4630 -12.3120 -12.3117 -7.4141 -7.3988 -7.3853 -7.3686 -6.5509 -6.5361 -6.5008 -6.4896 -6.0688 -6.0510 -6.0215 -6.0006 -4.6878 -4.6632 -4.5786 -4.5520 -2.2923 -2.2825 -2.1597 -2.1547 -2.1213 -2.1207 -2.0023 -1.9982 -1.6041 -1.5934 -1.5491 -1.5467 -1.0549 -1.0431 -0.9291 -0.9242 0.4081 0.4163 0.4900 0.4957 0.5649 0.5701 0.8891 0.8909 1.5110 1.5167 1.7935 1.8077 1.8565 1.8655 1.9312 1.9384 2.5820 2.6000 2.8769 2.8874 3.2777 3.2849 3.3381 3.3390 3.4570 3.4713 3.6032 3.6099 3.6724 3.6788 3.8929 3.9063 4.0141 4.0317 4.2786 4.2887 4.4809 4.4827 4.5848 4.5901 8.7695 8.7744 8.9022 8.9045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9569 0.9312 0.1205 0.0787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5811-0.6028 ( 7677 PWs) bands (ev): -22.2249 -22.2249 -22.2101 -22.2101 -18.1673 -18.1672 -18.0152 -18.0152 -15.5017 -15.5015 -15.4083 -15.4080 -14.2493 -14.2491 -14.1420 -14.1419 -12.5054 -12.5052 -12.2729 -12.2728 -7.4339 -7.4257 -7.3792 -7.3682 -6.5292 -6.5102 -6.4613 -6.4527 -6.0817 -6.0610 -5.9993 -5.9920 -4.7621 -4.7422 -4.6142 -4.5984 -2.3765 -2.3666 -2.1337 -2.1289 -1.9477 -1.9444 -1.9107 -1.9029 -1.6908 -1.6875 -1.5485 -1.5460 -1.1756 -1.1713 -0.9685 -0.9647 0.4250 0.4300 0.5662 0.5682 0.6152 0.6167 1.2114 1.2158 1.4029 1.4067 1.6548 1.6634 1.8235 1.8322 2.1893 2.1977 2.3207 2.3363 2.7944 2.8047 3.0772 3.0800 3.3066 3.3114 3.5298 3.5398 3.6293 3.6346 3.7933 3.8072 3.8785 3.8874 4.0394 4.0441 4.3455 4.3508 4.4302 4.4353 4.5570 4.5595 8.8016 8.8064 9.0696 9.0711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9996 0.7654 0.6882 0.0000 0.0000 0.0000 0.0000 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 3.6454 ev ! total energy = -408.43857626 Ry Harris-Foulkes estimate = -408.43857626 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -194.62935355 Ry hartree contribution = 135.98924937 Ry xc contribution = -108.79566020 Ry ewald contribution = -241.00227308 Ry smearing contrib. (-TS) = -0.00053880 Ry convergence has been achieved in 35 iterations Writing output data file RbPxHO2x2.save init_run : 25.27s CPU 13.50s WALL ( 1 calls) electrons : 1724.56s CPU 992.07s WALL ( 1 calls) Called by init_run: wfcinit : 23.54s CPU 12.28s WALL ( 1 calls) potinit : 0.24s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 1408.40s CPU 824.52s WALL ( 35 calls) sum_band : 304.38s CPU 160.95s WALL ( 35 calls) v_of_rho : 0.53s CPU 0.27s WALL ( 36 calls) v_h : 0.04s CPU 0.02s WALL ( 36 calls) v_xc : 0.48s CPU 0.25s WALL ( 36 calls) newd : 10.49s CPU 5.91s WALL ( 36 calls) mix_rho : 0.45s CPU 0.24s WALL ( 35 calls) Called by c_bands: init_us_2 : 3.62s CPU 1.98s WALL ( 4473 calls) cegterg : 1378.32s CPU 808.93s WALL ( 2205 calls) Called by sum_band: sum_band:bec : 41.92s CPU 21.30s WALL ( 2205 calls) addusdens : 4.52s CPU 2.91s WALL ( 35 calls) Called by *egterg: h_psi : 951.48s CPU 532.61s WALL ( 6413 calls) s_psi : 127.08s CPU 72.88s WALL ( 6413 calls) g_psi : 0.58s CPU 0.36s WALL ( 4145 calls) cdiaghg : 215.71s CPU 150.23s WALL ( 6350 calls) cegterg:over : 34.83s CPU 23.30s WALL ( 4145 calls) cegterg:upda : 21.70s CPU 12.41s WALL ( 4145 calls) cegterg:last : 8.06s CPU 6.27s WALL ( 2205 calls) cdiaghg:chol : 9.07s CPU 6.33s WALL ( 6350 calls) cdiaghg:inve : 5.03s CPU 3.76s WALL ( 6350 calls) cdiaghg:para : 13.09s CPU 9.75s WALL ( 12700 calls) Called by h_psi: h_psi:vloc : 835.27s CPU 468.00s WALL ( 6413 calls) h_psi:vnl : 115.01s CPU 63.88s WALL ( 6413 calls) add_vuspsi : 64.80s CPU 35.59s WALL ( 6413 calls) General routines calbec : 75.66s CPU 41.32s WALL ( 8618 calls) fft : 2.40s CPU 1.36s WALL ( 1100 calls) ffts : 0.34s CPU 0.16s WALL ( 284 calls) fftw : 1023.54s CPU 567.74s WALL ( 2312128 calls) interpolate : 0.69s CPU 0.36s WALL ( 284 calls) Parallel routines fft_scatter : 760.45s CPU 422.70s WALL ( 2313512 calls) PWSCF : 29m26.55s CPU 17m10.17s WALL This run was terminated on: 23:33:50 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=