Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:50:56 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 83 48 13 3966 1719 256 Max 84 49 14 3969 1740 261 Sum 3017 1741 487 142833 62323 9285 bravais-lattice index = 14 lattice parameter (alat) = 10.7884 a.u. unit-cell volume = 1431.2115 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.788446 celldm(2)= 1.001787 celldm(3)= 1.207952 celldm(4)= -0.060630 celldm(5)= -0.313760 celldm(6)= -0.086217 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.086371 0.998056 0.000000 ) a(3) = ( -0.379008 -0.106311 1.142016 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.086539 0.339932 ) b(2) = ( 0.000000 1.001947 0.093272 ) b(3) = ( 0.000000 0.000000 0.875645 ) 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2189112), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4378223), wk = 0.0100000 k( 4) = ( 0.0000000 0.2003895 0.0186545), wk = 0.0200000 k( 5) = ( 0.0000000 0.2003895 0.2375656), wk = 0.0200000 k( 6) = ( 0.0000000 0.2003895 -0.4191679), wk = 0.0200000 k( 7) = ( 0.0000000 0.2003895 -0.2002567), wk = 0.0200000 k( 8) = ( 0.0000000 0.4007790 0.0373089), wk = 0.0200000 k( 9) = ( 0.0000000 0.4007790 0.2562201), wk = 0.0200000 k( 10) = ( 0.0000000 0.4007790 -0.4005134), wk = 0.0200000 k( 11) = ( 0.0000000 0.4007790 -0.1816023), wk = 0.0200000 k( 12) = ( 0.2000000 0.0173078 0.0679864), wk = 0.0200000 k( 13) = ( 0.2000000 0.0173078 0.2868976), wk = 0.0200000 k( 14) = ( 0.2000000 0.0173078 -0.3698359), wk = 0.0200000 k( 15) = ( 0.2000000 0.0173078 -0.1509248), wk = 0.0200000 k( 16) = ( 0.2000000 0.2176973 0.0866409), wk = 0.0200000 k( 17) = ( 0.2000000 0.2176973 0.3055520), wk = 0.0200000 k( 18) = ( 0.2000000 0.2176973 -0.3511815), wk = 0.0200000 k( 19) = ( 0.2000000 0.2176973 -0.1322703), wk = 0.0200000 k( 20) = ( 0.2000000 0.4180868 0.1052953), wk = 0.0200000 k( 21) = ( 0.2000000 0.4180868 0.3242065), wk = 0.0200000 k( 22) = ( 0.2000000 0.4180868 -0.3325270), wk = 0.0200000 k( 23) = ( 0.2000000 0.4180868 -0.1136158), wk = 0.0200000 k( 24) = ( 0.2000000 -0.3834711 0.0306775), wk = 0.0200000 k( 25) = ( 0.2000000 -0.3834711 0.2495887), wk = 0.0200000 k( 26) = ( 0.2000000 -0.3834711 -0.4071448), wk = 0.0200000 k( 27) = ( 0.2000000 -0.3834711 -0.1882337), wk = 0.0200000 k( 28) = ( 0.2000000 -0.1830817 0.0493320), wk = 0.0200000 k( 29) = ( 0.2000000 -0.1830817 0.2682431), wk = 0.0200000 k( 30) = ( 0.2000000 -0.1830817 -0.3884904), wk = 0.0200000 k( 31) = ( 0.2000000 -0.1830817 -0.1695792), wk = 0.0200000 k( 32) = ( 0.4000000 0.0346156 0.1359728), wk = 0.0200000 k( 33) = ( 0.4000000 0.0346156 0.3548840), wk = 0.0200000 k( 34) = ( 0.4000000 0.0346156 -0.3018495), wk = 0.0200000 k( 35) = ( 0.4000000 0.0346156 -0.0829383), wk = 0.0200000 k( 36) = ( 0.4000000 0.2350051 0.1546273), wk = 0.0200000 k( 37) = ( 0.4000000 0.2350051 0.3735384), wk = 0.0200000 k( 38) = ( 0.4000000 0.2350051 -0.2831951), wk = 0.0200000 k( 39) = ( 0.4000000 0.2350051 -0.0642839), wk = 0.0200000 k( 40) = ( 0.4000000 0.4353946 0.1732817), wk = 0.0200000 k( 41) = ( 0.4000000 0.4353946 0.3921929), wk = 0.0200000 k( 42) = ( 0.4000000 0.4353946 -0.2645406), wk = 0.0200000 k( 43) = ( 0.4000000 0.4353946 -0.0456294), wk = 0.0200000 k( 44) = ( 0.4000000 -0.3661633 0.0986639), wk = 0.0200000 k( 45) = ( 0.4000000 -0.3661633 0.3175751), wk = 0.0200000 k( 46) = ( 0.4000000 -0.3661633 -0.3391584), wk = 0.0200000 k( 47) = ( 0.4000000 -0.3661633 -0.1202473), wk = 0.0200000 k( 48) = ( 0.4000000 -0.1657739 0.1173184), wk = 0.0200000 k( 49) = ( 0.4000000 -0.1657739 0.3362295), wk = 0.0200000 k( 50) = ( 0.4000000 -0.1657739 -0.3205040), wk = 0.0200000 k( 51) = ( 0.4000000 -0.1657739 -0.1015928), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 20) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000 k( 32) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0200000 k( 33) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0200000 k( 35) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0200000 k( 37) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 38) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 39) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000 k( 40) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000 Dense grid: 142833 G-vectors FFT dimensions: ( 64, 64, 75) Smooth grid: 62323 G-vectors FFT dimensions: ( 48, 48, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 448, 80) NL pseudopotentials 0.64 Mb ( 224, 188) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 3969) G-vector shells 0.03 Mb ( 3934) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.19 Mb ( 448, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.46 Mb ( 188, 2, 80) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 65.99957, renormalised to 66.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 27.3 secs total energy = -239.61546616 Ry Harris-Foulkes estimate = -241.47178363 Ry estimated scf accuracy < 2.99625581 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 3.2 total cpu time spent up to now is 44.6 secs total energy = -239.99016868 Ry Harris-Foulkes estimate = -240.69631300 Ry estimated scf accuracy < 1.21320608 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-03, avg # of iterations = 3.0 total cpu time spent up to now is 60.7 secs total energy = -240.27766144 Ry Harris-Foulkes estimate = -240.49692333 Ry estimated scf accuracy < 0.48862297 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-04, avg # of iterations = 3.1 total cpu time spent up to now is 73.9 secs total energy = -240.35623433 Ry Harris-Foulkes estimate = -240.36586872 Ry estimated scf accuracy < 0.01882339 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-05, avg # of iterations = 5.0 total cpu time spent up to now is 97.0 secs total energy = -240.38015275 Ry Harris-Foulkes estimate = -240.38357249 Ry estimated scf accuracy < 0.01061251 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-05, avg # of iterations = 1.3 total cpu time spent up to now is 108.1 secs total energy = -240.38016759 Ry Harris-Foulkes estimate = -240.38090078 Ry estimated scf accuracy < 0.00220806 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-06, avg # of iterations = 4.2 total cpu time spent up to now is 125.7 secs total energy = -240.38097402 Ry Harris-Foulkes estimate = -240.38103160 Ry estimated scf accuracy < 0.00016209 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-07, avg # of iterations = 2.1 total cpu time spent up to now is 138.6 secs total energy = -240.38098326 Ry Harris-Foulkes estimate = -240.38100156 Ry estimated scf accuracy < 0.00003838 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-08, avg # of iterations = 3.0 total cpu time spent up to now is 153.7 secs total energy = -240.38099519 Ry Harris-Foulkes estimate = -240.38099732 Ry estimated scf accuracy < 0.00000471 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-09, avg # of iterations = 2.9 total cpu time spent up to now is 167.0 secs total energy = -240.38099613 Ry Harris-Foulkes estimate = -240.38099626 Ry estimated scf accuracy < 0.00000026 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.0 total cpu time spent up to now is 187.0 secs total energy = -240.38099630 Ry Harris-Foulkes estimate = -240.38099632 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 1.0 total cpu time spent up to now is 198.1 secs total energy = -240.38099629 Ry Harris-Foulkes estimate = -240.38099630 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-11, avg # of iterations = 3.0 total cpu time spent up to now is 213.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7787 PWs) bands (ev): -21.9346 -21.9346 -21.8910 -21.8910 -19.5818 -19.5818 -19.5729 -19.5729 -14.8026 -14.8026 -13.7561 -13.7561 -13.1475 -13.1475 -12.3822 -12.3822 -10.6201 -10.6201 -9.5153 -9.5153 -8.1160 -8.1160 -7.8466 -7.8466 -7.3564 -7.3564 -6.6429 -6.6429 -6.3931 -6.3931 -6.0777 -6.0777 -6.0439 -6.0439 -5.8279 -5.8279 -5.0933 -5.0933 -4.7312 -4.7312 -4.4632 -4.4632 -4.2525 -4.2525 -4.1779 -4.1779 -3.8413 -3.8413 -3.5996 -3.5996 -2.9494 -2.9494 -2.6136 -2.6136 -2.3191 -2.3191 -1.5344 -1.5344 -1.2141 -1.2141 -0.4901 -0.4901 -0.3208 -0.3208 -0.2355 -0.2355 2.8525 2.8525 4.6982 4.6982 5.9779 5.9779 6.2796 6.2796 7.1303 7.1303 7.6711 7.6711 8.3796 8.3796 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 0.0000 0.0000 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 0.2189 ( 7794 PWs) bands (ev): -21.9299 -21.9299 -21.8956 -21.8956 -19.5808 -19.5808 -19.5742 -19.5742 -14.8109 -14.8109 -13.7518 -13.7518 -13.0763 -13.0763 -12.4833 -12.4833 -10.5663 -10.5663 -9.5291 -9.5291 -8.1058 -8.1058 -7.9259 -7.9259 -7.2763 -7.2763 -6.7042 -6.7042 -6.2746 -6.2746 -6.1595 -6.1595 -5.9793 -5.9793 -5.8403 -5.8403 -5.1498 -5.1498 -4.7159 -4.7159 -4.4387 -4.4387 -4.2633 -4.2633 -4.1580 -4.1580 -3.8357 -3.8357 -3.6223 -3.6223 -2.9217 -2.9217 -2.6375 -2.6375 -2.3280 -2.3280 -1.4948 -1.4948 -1.2678 -1.2678 -0.5143 -0.5143 -0.4070 -0.4070 -0.2085 -0.2085 2.9473 2.9473 4.6278 4.6278 6.0826 6.0826 6.4916 6.4916 7.1472 7.1472 7.5364 7.5364 8.2397 8.2397 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 0.0000 0.0000 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 0.0000-0.4378 ( 7790 PWs) bands (ev): -21.9232 -21.9232 -21.9022 -21.9022 -19.5789 -19.5789 -19.5763 -19.5763 -14.8190 -14.8190 -13.7478 -13.7478 -12.9721 -12.9721 -12.6147 -12.6147 -10.5133 -10.5133 -9.5444 -9.5444 -8.0765 -8.0765 -8.0122 -8.0122 -7.2052 -7.2052 -6.7391 -6.7391 -6.1950 -6.1950 -6.1581 -6.1581 -6.0431 -6.0431 -5.7893 -5.7893 -5.2074 -5.2074 -4.7153 -4.7153 -4.3750 -4.3750 -4.3065 -4.3065 -4.1366 -4.1366 -3.8301 -3.8301 -3.6451 -3.6451 -2.8878 -2.8878 -2.6691 -2.6691 -2.3371 -2.3371 -1.4096 -1.4096 -1.3678 -1.3678 -0.5231 -0.5231 -0.4976 -0.4976 -0.1861 -0.1861 3.0385 3.0385 4.5576 4.5576 6.2255 6.2255 6.9848 6.9848 7.0239 7.0239 7.1683 7.1683 7.9768 7.9768 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 0.0000 0.0000 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 0.2004 0.0187 ( 7789 PWs) bands (ev): -21.9320 -21.9320 -21.8920 -21.8920 -19.5813 -19.5813 -19.5731 -19.5731 -14.8126 -14.8126 -13.7962 -13.7962 -13.1007 -13.1007 -12.4135 -12.4135 -10.5810 -10.5810 -9.5266 -9.5266 -8.0972 -8.0972 -7.8841 -7.8841 -7.2814 -7.2814 -6.5863 -6.5863 -6.3613 -6.3613 -6.0963 -6.0963 -6.0185 -6.0185 -5.7881 -5.7881 -5.1852 -5.1852 -4.7898 -4.7898 -4.4614 -4.4614 -4.2778 -4.2778 -4.1757 -4.1757 -3.8884 -3.8884 -3.5678 -3.5678 -2.8994 -2.8994 -2.6006 -2.6006 -2.3192 -2.3192 -1.5193 -1.5193 -1.2502 -1.2502 -0.5770 -0.5770 -0.3616 -0.3616 -0.2902 -0.2902 2.8701 2.8701 4.7480 4.7480 6.0867 6.0867 6.3166 6.3166 7.0349 7.0349 7.5061 7.5061 8.0387 8.0387 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 0.0000 0.0000 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 0.2004 0.2376 ( 7783 PWs) bands (ev): -21.9270 -21.9270 -21.8969 -21.8969 -19.5794 -19.5794 -19.5752 -19.5752 -14.8231 -14.8231 -13.7599 -13.7599 -13.1232 -13.1232 -12.4211 -12.4211 -10.6027 -10.6027 -9.4758 -9.4758 -8.1416 -8.1416 -7.9033 -7.9033 -7.2110 -7.2110 -6.6609 -6.6609 -6.2507 -6.2507 -6.1867 -6.1867 -6.0037 -6.0037 -5.7604 -5.7604 -5.1978 -5.1978 -4.7619 -4.7619 -4.4458 -4.4458 -4.2854 -4.2854 -4.1837 -4.1837 -3.8866 -3.8866 -3.5535 -3.5535 -2.9048 -2.9048 -2.6202 -2.6202 -2.3452 -2.3452 -1.4775 -1.4775 -1.3088 -1.3088 -0.5812 -0.5812 -0.4244 -0.4244 -0.2835 -0.2835 2.9364 2.9364 4.7345 4.7345 6.2021 6.2021 6.4807 6.4807 6.9752 6.9752 7.4534 7.4534 8.1886 8.1886 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 0.0000 0.0000 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 0.2004-0.4192 ( 7791 PWs) bands (ev): -21.9224 -21.9224 -21.9014 -21.9014 -19.5813 -19.5813 -19.5736 -19.5736 -14.8317 -14.8317 -13.7590 -13.7590 -13.0235 -13.0235 -12.5504 -12.5504 -10.5394 -10.5394 -9.5009 -9.5009 -8.1162 -8.1162 -7.9758 -7.9758 -7.1446 -7.1446 -6.6950 -6.6950 -6.2032 -6.2032 -6.1528 -6.1528 -6.0207 -6.0207 -5.7635 -5.7635 -5.2622 -5.2622 -4.7403 -4.7403 -4.3953 -4.3953 -4.3047 -4.3047 -4.1713 -4.1713 -3.8756 -3.8756 -3.5999 -3.5999 -2.8369 -2.8369 -2.6702 -2.6702 -2.3521 -2.3521 -1.4250 -1.4250 -1.3812 -1.3812 -0.5977 -0.5977 -0.5234 -0.5234 -0.2582 -0.2582 3.0369 3.0369 4.6554 4.6554 6.2864 6.2864 6.8828 6.8828 7.0312 7.0312 7.2068 7.2068 7.9023 7.9023 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 0.0000 0.0000 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 0.2004-0.2003 ( 7785 PWs) bands (ev): -21.9288 -21.9288 -21.8951 -21.8951 -19.5826 -19.5826 -19.5721 -19.5721 -14.8214 -14.8214 -13.7933 -13.7933 -13.0019 -13.0019 -12.5437 -12.5437 -10.5151 -10.5151 -9.5540 -9.5540 -8.0515 -8.0515 -7.9834 -7.9834 -7.2121 -7.2121 -6.6451 -6.6451 -6.2638 -6.2638 -6.1297 -6.1297 -5.9292 -5.9292 -5.8556 -5.8556 -5.2527 -5.2527 -4.7556 -4.7556 -4.4371 -4.4371 -4.2772 -4.2772 -4.1628 -4.1628 -3.8788 -3.8788 -3.6119 -3.6119 -2.8401 -2.8401 -2.6428 -2.6428 -2.3252 -2.3252 -1.5008 -1.5008 -1.2886 -1.2886 -0.6010 -0.6010 -0.4604 -0.4604 -0.2632 -0.2632 2.9750 2.9750 4.6689 4.6689 6.1402 6.1402 6.5882 6.5882 7.0541 7.0541 7.4952 7.4952 7.9732 7.9732 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 0.0000 0.0000 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 0.4008 0.0373 ( 7787 PWs) bands (ev): -21.9275 -21.9275 -21.8941 -21.8941 -19.5804 -19.5804 -19.5735 -19.5735 -14.8287 -14.8287 -13.8528 -13.8528 -13.0286 -13.0286 -12.4673 -12.4673 -10.5179 -10.5179 -9.5454 -9.5454 -8.0569 -8.0569 -7.9618 -7.9618 -7.1491 -7.1491 -6.4655 -6.4655 -6.2948 -6.2948 -6.1411 -6.1411 -5.9120 -5.9120 -5.7667 -5.7667 -5.3465 -5.3465 -4.9527 -4.9527 -4.4733 -4.4733 -4.3050 -4.3050 -4.1571 -4.1571 -3.9558 -3.9558 -3.5073 -3.5073 -2.8469 -2.8469 -2.5540 -2.5540 -2.3197 -2.3197 -1.4763 -1.4763 -1.3281 -1.3281 -0.7112 -0.7112 -0.4371 -0.4371 -0.3697 -0.3697 2.8965 2.8965 4.8324 4.8324 6.3188 6.3188 6.4455 6.4455 6.7703 6.7703 7.2794 7.2794 7.5344 7.5344 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 0.0000 0.0000 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 0.4008 0.2562 ( 7796 PWs) bands (ev): -21.9240 -21.9240 -21.8974 -21.8974 -19.5812 -19.5812 -19.5730 -19.5730 -14.8411 -14.8411 -13.8073 -13.8073 -13.0867 -13.0867 -12.4346 -12.4346 -10.5751 -10.5751 -9.4657 -9.4657 -8.1294 -8.1294 -7.9420 -7.9420 -7.0832 -7.0832 -6.5530 -6.5530 -6.2134 -6.2134 -6.1747 -6.1747 -5.9665 -5.9665 -5.7241 -5.7241 -5.3373 -5.3373 -4.9182 -4.9182 -4.4260 -4.4260 -4.3187 -4.3187 -4.1711 -4.1711 -3.9578 -3.9578 -3.5024 -3.5024 -2.8372 -2.8372 -2.5879 -2.5879 -2.3532 -2.3532 -1.4558 -1.4558 -1.3730 -1.3730 -0.7086 -0.7086 -0.4915 -0.4915 -0.3765 -0.3765 2.9583 2.9583 4.8437 4.8437 6.3718 6.3718 6.5941 6.5941 6.7796 6.7796 7.2992 7.2992 7.6906 7.6906 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 0.0000 0.0000 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 0.4008-0.4005 ( 7782 PWs) bands (ev): -21.9211 -21.9211 -21.9001 -21.9001 -19.5833 -19.5833 -19.5713 -19.5713 -14.8520 -14.8520 -13.7781 -13.7781 -13.0812 -13.0812 -12.4710 -12.4710 -10.5775 -10.5775 -9.4338 -9.4338 -8.1516 -8.1516 -7.9633 -7.9633 -7.0169 -7.0169 -6.6122 -6.6122 -6.1809 -6.1809 -6.1503 -6.1503 -5.9851 -5.9851 -5.7412 -5.7412 -5.3477 -5.3477 -4.8807 -4.8807 -4.3906 -4.3906 -4.3027 -4.3027 -4.1904 -4.1904 -3.9530 -3.9530 -3.5371 -3.5371 -2.7405 -2.7405 -2.6779 -2.6779 -2.3774 -2.3774 -1.4437 -1.4437 -1.4092 -1.4092 -0.7138 -0.7138 -0.5689 -0.5689 -0.3704 -0.3704 3.0390 3.0390 4.8132 4.8132 6.4052 6.4052 6.5974 6.5974 7.2181 7.2181 7.3216 7.3216 7.7824 7.7829 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 0.0000 0.0000 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 0.4008-0.1816 ( 7790 PWs) bands (ev): -21.9252 -21.9252 -21.8961 -21.8961 -19.5827 -19.5827 -19.5716 -19.5716 -14.8401 -14.8401 -13.8251 -13.8251 -13.0174 -13.0174 -12.5070 -12.5070 -10.5224 -10.5224 -9.5129 -9.5129 -8.0777 -8.0777 -7.9857 -7.9857 -7.0882 -7.0882 -6.5424 -6.5424 -6.2245 -6.2245 -6.1384 -6.1384 -5.9210 -5.9210 -5.7684 -5.7684 -5.3849 -5.3849 -4.9014 -4.9014 -4.4412 -4.4412 -4.3036 -4.3036 -4.1623 -4.1623 -3.9507 -3.9507 -3.5404 -3.5404 -2.7761 -2.7761 -2.6184 -2.6184 -2.3416 -2.3416 -1.4799 -1.4799 -1.3501 -1.3501 -0.7193 -0.7193 -0.5095 -0.5095 -0.3694 -0.3694 2.9808 2.9808 4.8015 4.8015 6.2811 6.2811 6.6773 6.6773 6.9585 6.9585 7.1853 7.1853 7.7015 7.7015 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 0.0000 0.0000 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 0.0173 0.0680 ( 7781 PWs) bands (ev): -21.9301 -21.9301 -21.8928 -21.8928 -19.5823 -19.5823 -19.5777 -19.5777 -14.8059 -14.8059 -13.7879 -13.7879 -12.9986 -12.9986 -12.5291 -12.5291 -10.5383 -10.5383 -9.5583 -9.5583 -8.0757 -8.0757 -7.9802 -7.9802 -7.2299 -7.2299 -6.7095 -6.7095 -6.4151 -6.4151 -6.0861 -6.0861 -5.9816 -5.9816 -5.8257 -5.8257 -5.1791 -5.1791 -4.7208 -4.7208 -4.3488 -4.3488 -4.2611 -4.2611 -4.1773 -4.1773 -3.8300 -3.8300 -3.5986 -3.5986 -2.9376 -2.9376 -2.6488 -2.6488 -2.2743 -2.2743 -1.5631 -1.5631 -1.2581 -1.2581 -0.5078 -0.5078 -0.3203 -0.3203 -0.2048 -0.2048 2.7947 2.7947 4.6840 4.6840 6.1912 6.1912 6.4787 6.4787 7.0873 7.0873 7.6986 7.6986 8.3620 8.3620 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 0.0000 0.0000 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 0.0173 0.2869 ( 7780 PWs) bands (ev): -21.9239 -21.9239 -21.8988 -21.8988 -19.5869 -19.5869 -19.5735 -19.5735 -14.8178 -14.8178 -13.7538 -13.7538 -12.9813 -12.9813 -12.5837 -12.5837 -10.5403 -10.5403 -9.5163 -9.5163 -8.1340 -8.1340 -7.9755 -7.9755 -7.1987 -7.1987 -6.7354 -6.7354 -6.3456 -6.3456 -6.0645 -6.0645 -6.0488 -6.0488 -5.8092 -5.8092 -5.1873 -5.1873 -4.6846 -4.6846 -4.3702 -4.3702 -4.2580 -4.2580 -4.1692 -4.1692 -3.8296 -3.8296 -3.6130 -3.6130 -2.8962 -2.8962 -2.6770 -2.6770 -2.2816 -2.2816 -1.5444 -1.5444 -1.2990 -1.2990 -0.5223 -0.5223 -0.4246 -0.4246 -0.1809 -0.1809 2.8935 2.8935 4.6240 4.6240 6.3745 6.3745 6.6496 6.6496 7.0988 7.0988 7.6486 7.6486 8.0404 8.0404 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 0.0000 0.0000 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 0.0173-0.3698 ( 7793 PWs) bands (ev): -21.9211 -21.9211 -21.9017 -21.9017 -19.5881 -19.5881 -19.5721 -19.5721 -14.8145 -14.8145 -13.7432 -13.7432 -13.0948 -13.0948 -12.4553 -12.4553 -10.6064 -10.6064 -9.4785 -9.4785 -8.1694 -8.1694 -7.8979 -7.8979 -7.2867 -7.2867 -6.6767 -6.6767 -6.3021 -6.3021 -6.1366 -6.1366 -5.9853 -5.9853 -5.8505 -5.8505 -5.1071 -5.1071 -4.6995 -4.6995 -4.4753 -4.4753 -4.2333 -4.2333 -4.1782 -4.1782 -3.8354 -3.8354 -3.6008 -3.6008 -2.8906 -2.8906 -2.6673 -2.6673 -2.3097 -2.3097 -1.4544 -1.4544 -1.3790 -1.3790 -0.5251 -0.5251 -0.4003 -0.4003 -0.2039 -0.2039 2.8355 2.8355 4.6807 4.6807 6.3464 6.3464 7.0431 7.0431 7.1772 7.1772 7.2313 7.2313 8.0078 8.0078 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 0.0000 0.0000 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 0.0173-0.1509 ( 7791 PWs) bands (ev): -21.9283 -21.9283 -21.8946 -21.8946 -19.5848 -19.5848 -19.5750 -19.5750 -14.8024 -14.8024 -13.7796 -13.7796 -13.0969 -13.0969 -12.4127 -12.4127 -10.6070 -10.6070 -9.5191 -9.5191 -8.1280 -8.1280 -7.8791 -7.8791 -7.3234 -7.3234 -6.6476 -6.6476 -6.3779 -6.3779 -6.1177 -6.1177 -5.9890 -5.9890 -5.8317 -5.8317 -5.1009 -5.1009 -4.7442 -4.7442 -4.4421 -4.4421 -4.2380 -4.2380 -4.1897 -4.1897 -3.8346 -3.8346 -3.5865 -3.5865 -2.9318 -2.9318 -2.6387 -2.6387 -2.3009 -2.3009 -1.5058 -1.5058 -1.3082 -1.3082 -0.4937 -0.4937 -0.3110 -0.3110 -0.2290 -0.2290 2.7406 2.7406 4.7377 4.7377 6.2043 6.2043 6.5981 6.5981 7.1508 7.1508 7.6131 7.6131 8.3836 8.3836 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 0.0000 0.0000 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 0.2177 0.0866 ( 7785 PWs) bands (ev): -21.9273 -21.9273 -21.8940 -21.8940 -19.5838 -19.5838 -19.5759 -19.5759 -14.8170 -14.8170 -13.7887 -13.7887 -13.0776 -13.0776 -12.4478 -12.4478 -10.5744 -10.5744 -9.4825 -9.4825 -8.1241 -8.1241 -7.9661 -7.9661 -7.1710 -7.1710 -6.6708 -6.6708 -6.3711 -6.3711 -6.1103 -6.1103 -6.0227 -6.0227 -5.7477 -5.7477 -5.2154 -5.2154 -4.7818 -4.7818 -4.4141 -4.4141 -4.2206 -4.2206 -4.1817 -4.1817 -3.8891 -3.8891 -3.5634 -3.5634 -2.8797 -2.8797 -2.6349 -2.6349 -2.2919 -2.2919 -1.5389 -1.5389 -1.3094 -1.3094 -0.5698 -0.5698 -0.3352 -0.3352 -0.2858 -0.2858 2.7750 2.7750 4.7606 4.7606 6.3887 6.3887 6.4871 6.4871 6.8451 6.8451 7.5546 7.5546 8.1703 8.1703 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 0.0000 0.0000 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 0.2177 0.3056 ( 7781 PWs) bands (ev): -21.9217 -21.9217 -21.8995 -21.8995 -19.5885 -19.5885 -19.5716 -19.5716 -14.8282 -14.8282 -13.7756 -13.7756 -12.9749 -12.9749 -12.5909 -12.5909 -10.5055 -10.5055 -9.5124 -9.5124 -8.0828 -8.0828 -8.0350 -8.0350 -7.1550 -7.1550 -6.6872 -6.6872 -6.3179 -6.3179 -6.1031 -6.1031 -5.9730 -5.9730 -5.7872 -5.7872 -5.2500 -5.2500 -4.7811 -4.7811 -4.3400 -4.3400 -4.2759 -4.2759 -4.1729 -4.1729 -3.8748 -3.8748 -3.6085 -3.6085 -2.7992 -2.7992 -2.7005 -2.7005 -2.2912 -2.2912 -1.5158 -1.5158 -1.3507 -1.3507 -0.5919 -0.5919 -0.4303 -0.4303 -0.2634 -0.2634 2.8885 2.8885 4.6997 4.6997 6.4890 6.4890 6.7182 6.7182 6.8646 6.8646 7.4867 7.4867 8.1457 8.1457 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 0.0000 0.0000 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 0.2177-0.3512 ( 7783 PWs) bands (ev): -21.9205 -21.9205 -21.9006 -21.9006 -19.5887 -19.5887 -19.5712 -19.5712 -14.8239 -14.8239 -13.7817 -13.7817 -13.0331 -13.0331 -12.5166 -12.5166 -10.5387 -10.5387 -9.4994 -9.4994 -8.1219 -8.1219 -7.9651 -7.9651 -7.2214 -7.2214 -6.6219 -6.6219 -6.2863 -6.2863 -6.1459 -6.1459 -5.8851 -5.8851 -5.8658 -5.8658 -5.2049 -5.2049 -4.7846 -4.7846 -4.4433 -4.4433 -4.2425 -4.2425 -4.1879 -4.1879 -3.8780 -3.8780 -3.5953 -3.5953 -2.8296 -2.8296 -2.6536 -2.6536 -2.2877 -2.2877 -1.4621 -1.4621 -1.4150 -1.4150 -0.6022 -0.6022 -0.4401 -0.4401 -0.2709 -0.2709 2.8650 2.8650 4.7074 4.7074 6.4109 6.4109 6.8921 6.8921 7.1992 7.1992 7.3926 7.3926 7.8022 7.8022 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 0.0000 0.0000 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 0.2177-0.1323 ( 7783 PWs) bands (ev): -21.9266 -21.9266 -21.8947 -21.8947 -19.5843 -19.5843 -19.5753 -19.5753 -14.8125 -14.8125 -13.7955 -13.7955 -13.1145 -13.1145 -12.3930 -12.3930 -10.6074 -10.6074 -9.4712 -9.4712 -8.1399 -8.1399 -7.9160 -7.9160 -7.2429 -7.2429 -6.5940 -6.5940 -6.3440 -6.3440 -6.1581 -6.1581 -5.9980 -5.9980 -5.7599 -5.7599 -5.1693 -5.1693 -4.7972 -4.7972 -4.4741 -4.4741 -4.2386 -4.2386 -4.1767 -4.1767 -3.8922 -3.8922 -3.5547 -3.5547 -2.8899 -2.8899 -2.6074 -2.6074 -2.2878 -2.2878 -1.5178 -1.5178 -1.3439 -1.3439 -0.5717 -0.5717 -0.3465 -0.3465 -0.2994 -0.2994 2.7540 2.7540 4.7654 4.7654 6.3264 6.3264 6.6771 6.6771 6.9418 6.9418 7.5979 7.5979 8.1576 8.1576 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 0.0000 0.0000 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 0.4181 0.1053 ( 7802 PWs) bands (ev): -21.9234 -21.9234 -21.8954 -21.8954 -19.5841 -19.5841 -19.5751 -19.5751 -14.8356 -14.8356 -13.8196 -13.8196 -13.0927 -13.0927 -12.4101 -12.4101 -10.5914 -10.5914 -9.4216 -9.4216 -8.1490 -8.1490 -7.9873 -7.9873 -7.0340 -7.0340 -6.5651 -6.5651 -6.3000 -6.3000 -6.1776 -6.1776 -5.9834 -5.9834 -5.7022 -5.7022 -5.3310 -5.3310 -4.9119 -4.9119 -4.4499 -4.4499 -4.2558 -4.2558 -4.1456 -4.1456 -3.9681 -3.9681 -3.5178 -3.5178 -2.7693 -2.7693 -2.6246 -2.6246 -2.3064 -2.3064 -1.5098 -1.5098 -1.3559 -1.3559 -0.6994 -0.6994 -0.4273 -0.4273 -0.3557 -0.3557 2.7870 2.7870 4.8653 4.8653 6.4610 6.4610 6.6358 6.6358 6.7385 6.7385 7.3149 7.3149 7.6488 7.6488 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 0.0000 0.0000 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 0.4181 0.3242 ( 7800 PWs) bands (ev): -21.9196 -21.9196 -21.8990 -21.8990 -19.5872 -19.5872 -19.5724 -19.5724 -14.8484 -14.8484 -13.7957 -13.7957 -13.0367 -13.0367 -12.5106 -12.5106 -10.5362 -10.5362 -9.4456 -9.4456 -8.1355 -8.1355 -8.0140 -8.0140 -7.0361 -7.0361 -6.5766 -6.5766 -6.2582 -6.2582 -6.1678 -6.1678 -5.9276 -5.9276 -5.7396 -5.7396 -5.3454 -5.3454 -4.9430 -4.9430 -4.3915 -4.3915 -4.2086 -4.2086 -4.1979 -4.1979 -3.9462 -3.9462 -3.5480 -3.5480 -2.7435 -2.7435 -2.6601 -2.6601 -2.3315 -2.3315 -1.4962 -1.4962 -1.3841 -1.3841 -0.7105 -0.7105 -0.4828 -0.4828 -0.3741 -0.3741 2.8820 2.8820 4.8487 4.8487 6.4538 6.4538 6.6215 6.6215 7.0699 7.0699 7.3418 7.3418 7.8668 7.8668 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 0.0000 0.0000 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 0.4181-0.3325 ( 7775 PWs) bands (ev): -21.9188 -21.9188 -21.8999 -21.8999 -19.5865 -19.5865 -19.5729 -19.5729 -14.8421 -14.8421 -13.8261 -13.8261 -12.9898 -12.9898 -12.5434 -12.5434 -10.4936 -10.4936 -9.5066 -9.5066 -8.0763 -8.0763 -8.0317 -8.0317 -7.1065 -7.1065 -6.5099 -6.5099 -6.2393 -6.2393 -6.1640 -6.1640 -5.8452 -5.8452 -5.7818 -5.7818 -5.3501 -5.3501 -4.9796 -4.9796 -4.3770 -4.3770 -4.2752 -4.2752 -4.1955 -4.1955 -3.9362 -3.9362 -3.5326 -3.5326 -2.8335 -2.8335 -2.5828 -2.5828 -2.3086 -2.3086 -1.4621 -1.4621 -1.4467 -1.4467 -0.7266 -0.7266 -0.4836 -0.4836 -0.3822 -0.3822 2.8729 2.8729 4.8413 4.8413 6.4895 6.4895 6.6339 6.6339 7.3884 7.3884 7.4518 7.4518 7.8539 7.8539 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 0.0000 0.0000 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 0.4181-0.1136 ( 7806 PWs) bands (ev): -21.9228 -21.9228 -21.8960 -21.8960 -19.5830 -19.5830 -19.5760 -19.5760 -14.8289 -14.8289 -13.8500 -13.8500 -13.0546 -13.0546 -12.4354 -12.4354 -10.5506 -10.5506 -9.4804 -9.4804 -8.1026 -8.1026 -7.9906 -7.9906 -7.1103 -7.1103 -6.4858 -6.4858 -6.2728 -6.2728 -6.1872 -6.1872 -5.9418 -5.9418 -5.7132 -5.7132 -5.3218 -5.3218 -4.9614 -4.9614 -4.4595 -4.4595 -4.2423 -4.2423 -4.1906 -4.1906 -3.9591 -3.9591 -3.5033 -3.5033 -2.8439 -2.8439 -2.5618 -2.5618 -2.2846 -2.2846 -1.5074 -1.5074 -1.3894 -1.3894 -0.7109 -0.7109 -0.4114 -0.4114 -0.3845 -0.3845 2.7786 2.7786 4.8575 4.8575 6.4702 6.4702 6.6624 6.6624 6.9539 6.9539 7.3597 7.3597 7.6667 7.6667 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 0.0000 0.0000 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 = 0.2000-0.3835 0.0307 ( 7781 PWs) bands (ev): -21.9241 -21.9241 -21.8948 -21.8948 -19.5831 -19.5831 -19.5760 -19.5760 -14.8362 -14.8362 -13.8356 -13.8356 -13.0387 -13.0387 -12.4543 -12.4543 -10.5704 -10.5704 -9.4574 -9.4574 -8.1214 -8.1214 -7.9960 -7.9960 -7.0299 -7.0299 -6.5461 -6.5461 -6.3233 -6.3233 -6.1534 -6.1534 -5.9682 -5.9682 -5.7232 -5.7232 -5.3736 -5.3736 -4.8709 -4.8709 -4.4447 -4.4447 -4.2614 -4.2614 -4.1721 -4.1721 -3.9574 -3.9574 -3.5250 -3.5250 -2.7223 -2.7223 -2.6708 -2.6708 -2.2970 -2.2970 -1.5328 -1.5328 -1.3151 -1.3151 -0.7155 -0.7155 -0.4356 -0.4356 -0.3563 -0.3563 2.8132 2.8132 4.8511 4.8511 6.3002 6.3002 6.6095 6.6095 7.0931 7.0931 7.2014 7.2014 7.5524 7.5524 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 0.0000 0.0000 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 = 0.2000-0.3835 0.2496 ( 7778 PWs) bands (ev): -21.9208 -21.9208 -21.8979 -21.8979 -19.5839 -19.5839 -19.5756 -19.5756 -14.8506 -14.8506 -13.7869 -13.7869 -13.0715 -13.0715 -12.4624 -12.4624 -10.5873 -10.5873 -9.4118 -9.4118 -8.1790 -8.1790 -7.9732 -7.9732 -7.0127 -7.0127 -6.5852 -6.5852 -6.2495 -6.2495 -6.1575 -6.1575 -5.9985 -5.9985 -5.7380 -5.7380 -5.3273 -5.3273 -4.9029 -4.9029 -4.4180 -4.4180 -4.2374 -4.2374 -4.1646 -4.1646 -3.9479 -3.9479 -3.5113 -3.5113 -2.8141 -2.8141 -2.6120 -2.6120 -2.3479 -2.3479 -1.5318 -1.5318 -1.3337 -1.3337 -0.7142 -0.7142 -0.5092 -0.5092 -0.3630 -0.3630 2.8825 2.8825 4.8625 4.8625 6.3237 6.3237 6.7063 6.7063 7.1714 7.1714 7.4173 7.4173 7.7419 7.7419 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 0.0000 0.0000 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 = 0.2000-0.3835-0.4071 ( 7789 PWs) bands (ev): -21.9182 -21.9182 -21.9005 -21.9005 -19.5836 -19.5836 -19.5757 -19.5757 -14.8439 -14.8439 -13.8198 -13.8198 -13.0253 -13.0253 -12.4949 -12.4949 -10.5336 -10.5336 -9.4890 -9.4890 -8.1338 -8.1338 -7.9616 -7.9616 -7.1076 -7.1076 -6.5177 -6.5177 -6.2162 -6.2162 -6.1739 -6.1739 -5.9121 -5.9121 -5.7572 -5.7572 -5.3126 -5.3126 -4.9815 -4.9815 -4.3714 -4.3714 -4.2687 -4.2687 -4.2020 -4.2020 -3.9376 -3.9376 -3.4976 -3.4976 -2.8738 -2.8738 -2.5839 -2.5839 -2.3406 -2.3406 -1.4758 -1.4758 -1.4104 -1.4104 -0.7231 -0.7231 -0.4804 -0.4804 -0.3807 -0.3807 2.8507 2.8507 4.8979 4.8979 6.5017 6.5017 6.5846 6.5846 7.3015 7.3015 7.5898 7.5898 7.7662 7.7662 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 0.0000 0.0000 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 = 0.2000-0.3835-0.1882 ( 7792 PWs) bands (ev): -21.9222 -21.9222 -21.8967 -21.8967 -19.5827 -19.5827 -19.5762 -19.5762 -14.8291 -14.8291 -13.8661 -13.8661 -12.9950 -12.9950 -12.4874 -12.4874 -10.5136 -10.5136 -9.5357 -9.5357 -8.0655 -8.0655 -7.9953 -7.9953 -7.1260 -7.1260 -6.4787 -6.4787 -6.2946 -6.2946 -6.1517 -6.1517 -5.8685 -5.8685 -5.7810 -5.7810 -5.3476 -5.3476 -4.9547 -4.9547 -4.4035 -4.4035 -4.2764 -4.2764 -4.2144 -4.2144 -3.9473 -3.9473 -3.5131 -3.5131 -2.8182 -2.8182 -2.5984 -2.5984 -2.2956 -2.2956 -1.4903 -1.4903 -1.3795 -1.3795 -0.7183 -0.7183 -0.4104 -0.4104 -0.3763 -0.3763 2.7820 2.7820 4.8858 4.8858 6.4616 6.4616 6.5538 6.5538 7.0525 7.0525 7.4331 7.4331 7.5324 7.5324 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 0.0000 0.0000 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 = 0.2000-0.1831 0.0493 ( 7779 PWs) bands (ev): -21.9282 -21.9282 -21.8931 -21.8931 -19.5817 -19.5817 -19.5779 -19.5779 -14.8180 -14.8180 -13.8162 -13.8162 -12.9733 -12.9733 -12.5346 -12.5346 -10.5371 -10.5371 -9.5420 -9.5420 -8.0754 -8.0754 -7.9886 -7.9886 -7.1584 -7.1584 -6.6472 -6.6472 -6.3947 -6.3947 -6.1002 -6.1002 -5.9665 -5.9665 -5.7996 -5.7996 -5.2719 -5.2719 -4.7219 -4.7219 -4.3861 -4.3861 -4.2615 -4.2615 -4.2113 -4.2113 -3.8728 -3.8728 -3.5702 -3.5702 -2.8704 -2.8704 -2.6474 -2.6474 -2.2769 -2.2769 -1.5611 -1.5611 -1.2597 -1.2597 -0.5980 -0.5980 -0.3768 -0.3768 -0.2568 -0.2568 2.8189 2.8189 4.7374 4.7374 6.1870 6.1870 6.5374 6.5374 7.1293 7.1293 7.5083 7.5083 7.9535 7.9535 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 0.0000 0.0000 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 = 0.2000-0.1831 0.2682 ( 7765 PWs) bands (ev): -21.9233 -21.9233 -21.8978 -21.8978 -19.5834 -19.5834 -19.5766 -19.5766 -14.8319 -14.8319 -13.7601 -13.7601 -13.0477 -13.0477 -12.4976 -12.4976 -10.5917 -10.5917 -9.4544 -9.4544 -8.1782 -8.1782 -7.9433 -7.9433 -7.1262 -7.1262 -6.6816 -6.6816 -6.3215 -6.3215 -6.0896 -6.0896 -6.0734 -6.0734 -5.7656 -5.7656 -5.2364 -5.2364 -4.7020 -4.7020 -4.4318 -4.4318 -4.2328 -4.2328 -4.1903 -4.1903 -3.8736 -3.8736 -3.5498 -3.5498 -2.8889 -2.8889 -2.6418 -2.6418 -2.3173 -2.3173 -1.5519 -1.5519 -1.2910 -1.2910 -0.5999 -0.5999 -0.4687 -0.4687 -0.2480 -0.2480 2.8877 2.8877 4.7244 4.7244 6.3334 6.3334 6.7051 6.7051 7.0783 7.0783 7.6219 7.6219 7.9154 7.9154 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 0.0000 0.0000 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 = 0.2000-0.1831-0.3885 ( 7792 PWs) bands (ev): -21.9196 -21.9196 -21.9016 -21.9016 -19.5850 -19.5850 -19.5748 -19.5748 -14.8269 -14.8269 -13.7693 -13.7693 -13.0861 -13.0861 -12.4432 -12.4432 -10.6027 -10.6027 -9.4730 -9.4730 -8.1712 -8.1712 -7.8941 -7.8941 -7.2256 -7.2256 -6.6244 -6.6244 -6.2811 -6.2811 -6.1453 -6.1453 -5.9985 -5.9985 -5.7906 -5.7906 -5.1692 -5.1692 -4.7806 -4.7806 -4.4360 -4.4360 -4.2399 -4.2399 -4.2021 -4.2021 -3.8741 -3.8741 -3.5427 -3.5427 -2.8977 -2.8977 -2.6415 -2.6415 -2.3452 -2.3452 -1.4610 -1.4610 -1.3785 -1.3785 -0.5996 -0.5996 -0.4259 -0.4259 -0.2747 -0.2747 2.8261 2.8261 4.7973 4.7973 6.3978 6.3978 6.8220 6.8220 7.1841 7.1841 7.4249 7.4249 7.9564 7.9564 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 0.0000 0.0000 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 = 0.2000-0.1831-0.1696 ( 7776 PWs) bands (ev): -21.9257 -21.9257 -21.8957 -21.8957 -19.5839 -19.5839 -19.5755 -19.5755 -14.8128 -14.8128 -13.8260 -13.8260 -13.0190 -13.0190 -12.4730 -12.4730 -10.5476 -10.5476 -9.5594 -9.5594 -8.0903 -8.0903 -7.9155 -7.9155 -7.2589 -7.2589 -6.5940 -6.5940 -6.3528 -6.3528 -6.1191 -6.1191 -5.9095 -5.9095 -5.8473 -5.8473 -5.2008 -5.2008 -4.7997 -4.7997 -4.3682 -4.3682 -4.3129 -4.3129 -4.2021 -4.2021 -3.8737 -3.8737 -3.5627 -3.5627 -2.8816 -2.8816 -2.6412 -2.6412 -2.3065 -2.3065 -1.4929 -1.4929 -1.3257 -1.3257 -0.5863 -0.5863 -0.3440 -0.3440 -0.2843 -0.2843 2.7590 2.7590 4.8092 4.8092 6.2582 6.2582 6.5979 6.5979 7.1216 7.1216 7.5312 7.5312 8.0347 8.0347 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 0.0000 0.0000 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 0.0346 0.1360 ( 7771 PWs) bands (ev): -21.9222 -21.9222 -21.8962 -21.8962 -19.5953 -19.5953 -19.5735 -19.5735 -14.8161 -14.8161 -13.7616 -13.7616 -13.0087 -13.0087 -12.5198 -12.5198 -10.5910 -10.5910 -9.4649 -9.4649 -8.2036 -8.2036 -7.9390 -7.9390 -7.2054 -7.2054 -6.7214 -6.7214 -6.4532 -6.4532 -6.0644 -6.0644 -6.0033 -6.0033 -5.8522 -5.8522 -5.1255 -5.1255 -4.6932 -4.6932 -4.2793 -4.2793 -4.2536 -4.2536 -4.2000 -4.2000 -3.8327 -3.8327 -3.5853 -3.5853 -2.8860 -2.8860 -2.7185 -2.7185 -2.1912 -2.1912 -1.6139 -1.6139 -1.3404 -1.3404 -0.5067 -0.5067 -0.3199 -0.3199 -0.1781 -0.1781 2.6846 2.6846 4.7075 4.7075 6.7116 6.7116 6.7887 6.7887 7.0322 7.0322 7.6852 7.6852 7.8308 7.8308 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 0.0000 0.0000 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 0.0346 0.3549 ( 7784 PWs) bands (ev): -21.9178 -21.9178 -21.9006 -21.9006 -19.5955 -19.5955 -19.5731 -19.5731 -14.8155 -14.8155 -13.7561 -13.7561 -13.0557 -13.0557 -12.4677 -12.4677 -10.6199 -10.6199 -9.4464 -9.4464 -8.2187 -8.2187 -7.9096 -7.9096 -7.2474 -7.2474 -6.6765 -6.6765 -6.4380 -6.4380 -6.0687 -6.0687 -5.9772 -5.9772 -5.8905 -5.8905 -5.0788 -5.0788 -4.7207 -4.7207 -4.3426 -4.3426 -4.2611 -4.2611 -4.1740 -4.1740 -3.8340 -3.8340 -3.5770 -3.5770 -2.8719 -2.8719 -2.7160 -2.7160 -2.2104 -2.2104 -1.5915 -1.5915 -1.3651 -1.3651 -0.5063 -0.5063 -0.3305 -0.3305 -0.1919 -0.1919 2.6597 2.6597 4.7374 4.7374 6.7286 6.7286 6.9900 6.9900 7.0851 7.0851 7.6999 7.6999 7.8830 7.8830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.0346-0.3018 ( 7794 PWs) bands (ev): -21.9152 -21.9152 -21.9032 -21.9032 -19.5895 -19.5895 -19.5786 -19.5786 -14.8022 -14.8022 -13.8147 -13.8147 -12.9941 -12.9941 -12.4898 -12.4898 -10.5734 -10.5734 -9.5332 -9.5332 -8.1376 -8.1376 -7.9436 -7.9436 -7.2559 -7.2559 -6.6614 -6.6614 -6.3638 -6.3638 -6.1453 -6.1453 -5.9736 -5.9736 -5.8156 -5.8156 -5.1402 -5.1402 -4.7394 -4.7394 -4.3879 -4.3879 -4.2513 -4.2513 -4.1765 -4.1765 -3.8245 -3.8245 -3.5689 -3.5689 -2.8896 -2.8896 -2.6897 -2.6897 -2.2367 -2.2367 -1.5279 -1.5279 -1.4102 -1.4102 -0.4884 -0.4884 -0.2971 -0.2971 -0.2115 -0.2115 2.5627 2.5627 4.8002 4.8002 6.5967 6.5967 7.0955 7.0955 7.3531 7.3531 7.5646 7.5646 7.9576 7.9576 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 0.0000 0.0000 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 0.0346-0.0829 ( 7799 PWs) bands (ev): -21.9207 -21.9207 -21.8978 -21.8978 -19.5890 -19.5890 -19.5793 -19.5793 -14.8028 -14.8028 -13.8185 -13.8185 -12.9417 -12.9417 -12.5487 -12.5487 -10.5425 -10.5425 -9.5537 -9.5537 -8.1068 -8.1068 -7.9898 -7.9898 -7.2134 -7.2134 -6.6772 -6.6772 -6.4491 -6.4491 -6.1013 -6.1013 -5.9821 -5.9821 -5.7909 -5.7909 -5.1821 -5.1821 -4.7211 -4.7211 -4.3429 -4.3429 -4.2312 -4.2312 -4.1940 -4.1940 -3.8239 -3.8239 -3.5771 -3.5771 -2.9027 -2.9027 -2.6931 -2.6931 -2.2175 -2.2175 -1.5690 -1.5690 -1.3690 -1.3690 -0.4921 -0.4921 -0.2712 -0.2712 -0.2071 -0.2071 2.5832 2.5832 4.7741 4.7741 6.6064 6.6064 6.9083 6.9083 7.0972 7.0972 7.7318 7.7318 8.0214 8.0214 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 0.0000 0.0000 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 0.2350 0.1546 ( 7789 PWs) bands (ev): -21.9201 -21.9201 -21.8968 -21.8968 -19.5946 -19.5946 -19.5738 -19.5738 -14.8257 -14.8257 -13.7926 -13.7926 -12.9551 -12.9551 -12.5791 -12.5791 -10.5191 -10.5191 -9.4929 -9.4929 -8.1473 -8.1473 -8.0037 -8.0037 -7.1684 -7.1684 -6.6672 -6.6672 -6.4071 -6.4071 -6.0935 -6.0935 -5.9140 -5.9140 -5.8487 -5.8487 -5.2067 -5.2067 -4.8206 -4.8206 -4.3277 -4.3277 -4.2138 -4.2138 -4.1341 -4.1341 -3.8755 -3.8755 -3.5939 -3.5939 -2.7999 -2.7999 -2.7211 -2.7211 -2.2143 -2.2143 -1.6059 -1.6059 -1.3607 -1.3607 -0.5698 -0.5698 -0.3332 -0.3332 -0.2616 -0.2616 2.6630 2.6630 4.7832 4.7832 6.7148 6.7148 6.8100 6.8100 7.0398 7.0398 7.4574 7.4574 7.8155 7.8155 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 0.0000 0.0000 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 0.2350 0.3735 ( 7786 PWs) bands (ev): -21.9160 -21.9160 -21.9008 -21.9008 -19.5942 -19.5942 -19.5741 -19.5741 -14.8259 -14.8259 -13.7799 -13.7799 -13.0427 -13.0427 -12.4832 -12.4832 -10.5847 -10.5847 -9.4304 -9.4304 -8.2046 -8.2046 -7.9579 -7.9579 -7.1786 -7.1786 -6.6193 -6.6193 -6.4257 -6.4257 -6.0857 -6.0857 -5.9516 -5.9516 -5.8331 -5.8331 -5.1629 -5.1629 -4.8070 -4.8070 -4.3267 -4.3267 -4.2934 -4.2934 -4.1632 -4.1632 -3.8778 -3.8778 -3.5535 -3.5535 -2.8627 -2.8627 -2.6599 -2.6599 -2.2118 -2.2118 -1.5599 -1.5599 -1.3994 -1.3994 -0.5777 -0.5777 -0.3593 -0.3593 -0.2733 -0.2733 2.6738 2.6738 4.7816 4.7816 6.7586 6.7586 6.7754 6.7754 7.2553 7.2553 7.5641 7.5641 7.8863 7.8863 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 0.0000 0.0000 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 0.2350-0.2832 ( 7808 PWs) bands (ev): -21.9146 -21.9146 -21.9024 -21.9024 -19.5884 -19.5884 -19.5794 -19.5794 -14.8132 -14.8132 -13.8194 -13.8194 -13.0580 -13.0580 -12.4226 -12.4226 -10.6076 -10.6076 -9.4468 -9.4468 -8.1752 -8.1752 -7.9641 -7.9641 -7.1714 -7.1714 -6.6181 -6.6181 -6.3649 -6.3649 -6.1579 -6.1579 -5.9839 -5.9839 -5.7451 -5.7451 -5.1939 -5.1939 -4.7861 -4.7861 -4.3950 -4.3950 -4.2889 -4.2889 -4.1662 -4.1662 -3.8816 -3.8816 -3.5344 -3.5344 -2.8728 -2.8728 -2.6433 -2.6433 -2.2283 -2.2283 -1.5236 -1.5236 -1.4415 -1.4415 -0.5638 -0.5638 -0.3364 -0.3364 -0.2834 -0.2834 2.5809 2.5809 4.8321 4.8321 6.6732 6.6732 6.8634 6.8634 7.4319 7.4319 7.6174 7.6174 7.9447 7.9447 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 0.0000 0.0000 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 0.2350-0.0643 ( 7779 PWs) bands (ev): -21.9192 -21.9192 -21.8977 -21.8977 -19.5892 -19.5892 -19.5787 -19.5787 -14.8130 -14.8130 -13.8305 -13.8305 -12.9869 -12.9869 -12.5045 -12.5045 -10.5414 -10.5414 -9.5077 -9.5077 -8.1028 -8.1028 -8.0268 -8.0268 -7.1596 -7.1596 -6.6397 -6.6397 -6.4005 -6.4005 -6.1297 -6.1297 -5.9723 -5.9723 -5.7480 -5.7480 -5.2296 -5.2296 -4.7979 -4.7979 -4.3835 -4.3835 -4.2374 -4.2374 -4.1305 -4.1305 -3.8777 -3.8777 -3.5718 -3.5718 -2.8245 -2.8245 -2.6900 -2.6900 -2.2300 -2.2300 -1.5930 -1.5930 -1.3818 -1.3818 -0.5572 -0.5572 -0.2990 -0.2990 -0.2795 -0.2795 2.5674 2.5674 4.8354 4.8354 6.7358 6.7358 6.8224 6.8224 7.0302 7.0302 7.7046 7.7046 7.8891 7.8891 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 0.0000 0.0000 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 0.4354 0.1733 ( 7800 PWs) bands (ev): -21.9170 -21.9170 -21.8975 -21.8975 -19.5909 -19.5909 -19.5768 -19.5768 -14.8442 -14.8442 -13.8214 -13.8214 -12.9723 -12.9723 -12.5561 -12.5561 -10.4975 -10.4975 -9.4568 -9.4568 -8.1134 -8.1134 -8.0820 -8.0820 -7.0605 -7.0605 -6.5346 -6.5346 -6.3196 -6.3196 -6.2051 -6.2051 -5.8520 -5.8520 -5.7520 -5.7520 -5.3329 -5.3329 -5.0345 -5.0345 -4.3794 -4.3794 -4.1953 -4.1953 -4.0860 -4.0860 -3.9399 -3.9399 -3.5441 -3.5441 -2.8173 -2.8173 -2.5913 -2.5913 -2.2509 -2.2509 -1.6055 -1.6055 -1.3611 -1.3611 -0.6798 -0.6798 -0.4222 -0.4222 -0.3445 -0.3445 2.6486 2.6486 4.9057 4.9057 6.4255 6.4255 6.8693 6.8693 7.2158 7.2158 7.3795 7.3795 7.7794 7.7794 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 0.0000 0.0000 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 0.4354 0.3922 ( 7789 PWs) bands (ev): -21.9140 -21.9140 -21.9004 -21.9004 -19.5902 -19.5902 -19.5773 -19.5773 -14.8431 -14.8431 -13.8256 -13.8256 -12.9873 -12.9873 -12.5353 -12.5353 -10.5090 -10.5090 -9.4500 -9.4500 -8.1421 -8.1421 -8.0498 -8.0498 -7.0766 -7.0766 -6.4905 -6.4905 -6.3582 -6.3582 -6.1631 -6.1631 -5.8455 -5.8455 -5.7585 -5.7585 -5.3117 -5.3117 -5.0445 -5.0445 -4.3484 -4.3484 -4.2475 -4.2475 -4.1234 -4.1234 -3.9378 -3.9378 -3.5155 -3.5155 -2.8744 -2.8744 -2.5548 -2.5548 -2.2507 -2.2507 -1.5652 -1.5652 -1.4013 -1.4013 -0.6945 -0.6945 -0.4125 -0.4125 -0.3817 -0.3817 2.6631 2.6631 4.9052 4.9052 6.4486 6.4486 6.8444 6.8444 7.3640 7.3640 7.6117 7.6117 7.9773 7.9773 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 0.0000 0.0000 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 0.4354-0.2645 ( 7795 PWs) bands (ev): -21.9129 -21.9129 -21.9015 -21.9015 -19.5867 -19.5867 -19.5804 -19.5804 -14.8301 -14.8301 -13.8549 -13.8549 -13.0559 -13.0559 -12.4158 -12.4158 -10.5844 -10.5844 -9.4039 -9.4039 -8.1696 -8.1696 -8.0284 -8.0284 -7.0357 -7.0357 -6.5388 -6.5388 -6.3005 -6.3005 -6.1994 -6.1994 -5.9165 -5.9165 -5.6974 -5.6974 -5.3112 -5.3112 -4.9543 -4.9543 -4.3794 -4.3794 -4.2911 -4.2911 -4.1595 -4.1595 -3.9567 -3.9567 -3.5069 -3.5069 -2.8175 -2.8175 -2.5942 -2.5942 -2.2464 -2.2464 -1.5060 -1.5060 -1.4797 -1.4797 -0.6975 -0.6975 -0.4111 -0.4111 -0.3626 -0.3626 2.5960 2.5960 4.9234 4.9234 6.5608 6.5608 6.8233 6.8233 7.5425 7.5425 7.6818 7.6818 7.8351 7.8351 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 0.0000 0.0000 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 0.4354-0.0456 ( 7803 PWs) bands (ev): -21.9162 -21.9162 -21.8983 -21.8983 -19.5878 -19.5878 -19.5795 -19.5795 -14.8313 -14.8313 -13.8505 -13.8505 -13.0466 -13.0466 -12.4315 -12.4315 -10.5733 -10.5733 -9.4097 -9.4097 -8.1580 -8.1580 -8.0440 -8.0440 -7.0155 -7.0155 -6.5576 -6.5576 -6.3249 -6.3249 -6.2062 -6.2062 -5.9228 -5.9228 -5.6974 -5.6974 -5.3280 -5.3280 -4.9432 -4.9432 -4.3885 -4.3885 -4.2716 -4.2716 -4.1155 -4.1155 -3.9568 -3.9568 -3.5327 -3.5327 -2.7055 -2.7055 -2.6880 -2.6880 -2.2444 -2.2444 -1.5866 -1.5866 -1.4003 -1.4003 -0.6855 -0.6855 -0.4113 -0.4113 -0.3311 -0.3311 2.5793 2.5793 4.9253 4.9253 6.5348 6.5348 6.8387 6.8387 7.3188 7.3188 7.5061 7.5061 7.7106 7.7106 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 0.0000 0.0000 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 = 0.4000-0.3662 0.0987 ( 7783 PWs) bands (ev): -21.9174 -21.9174 -21.8971 -21.8971 -19.5886 -19.5886 -19.5791 -19.5791 -14.8461 -14.8461 -13.8104 -13.8104 -13.0250 -13.0250 -12.4929 -12.4929 -10.5542 -10.5542 -9.4071 -9.4071 -8.1901 -8.1901 -8.0187 -8.0187 -7.0357 -7.0357 -6.5271 -6.5271 -6.3481 -6.3481 -6.1855 -6.1855 -5.9320 -5.9320 -5.7384 -5.7384 -5.3012 -5.3012 -5.0006 -5.0006 -4.3736 -4.3736 -4.2325 -4.2325 -4.0935 -4.0935 -3.9414 -3.9414 -3.5021 -3.5021 -2.8741 -2.8741 -2.5582 -2.5582 -2.2503 -2.2503 -1.6134 -1.6134 -1.3403 -1.3403 -0.6884 -0.6884 -0.4272 -0.4272 -0.3478 -0.3478 2.6599 2.6599 4.9038 4.9038 6.3767 6.3767 6.8933 6.8933 7.1433 7.1433 7.4450 7.4450 7.9130 7.9130 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 0.0000 0.0000 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 = 0.4000-0.3662 0.3176 ( 7788 PWs) bands (ev): -21.9148 -21.9148 -21.8996 -21.8996 -19.5891 -19.5891 -19.5785 -19.5785 -14.8435 -14.8435 -13.8311 -13.8311 -12.9627 -12.9627 -12.5547 -12.5547 -10.4964 -10.4964 -9.4784 -9.4784 -8.1334 -8.1334 -8.0371 -8.0371 -7.0917 -7.0917 -6.5025 -6.5025 -6.2935 -6.2935 -6.2018 -6.2018 -5.8355 -5.8355 -5.7780 -5.7780 -5.3034 -5.3034 -5.0547 -5.0547 -4.3709 -4.3709 -4.2110 -4.2110 -4.1043 -4.1043 -3.9355 -3.9355 -3.5190 -3.5190 -2.8696 -2.8696 -2.5648 -2.5648 -2.2754 -2.2754 -1.6005 -1.6005 -1.3697 -1.3697 -0.6929 -0.6929 -0.4215 -0.4215 -0.3663 -0.3663 2.6439 2.6439 4.9340 4.9340 6.4213 6.4213 6.8717 6.8717 7.3840 7.3840 7.6565 7.6565 7.9841 7.9841 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 0.0000 0.0000 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 = 0.4000-0.3662-0.3392 ( 7780 PWs) bands (ev): -21.9126 -21.9126 -21.9019 -21.9019 -19.5870 -19.5870 -19.5800 -19.5800 -14.8296 -14.8296 -13.8701 -13.8701 -12.9981 -12.9981 -12.4723 -12.4723 -10.5387 -10.5387 -9.4649 -9.4649 -8.1085 -8.1085 -8.0568 -8.0568 -7.0631 -7.0631 -6.5252 -6.5252 -6.2698 -6.2698 -6.2083 -6.2083 -5.8887 -5.8887 -5.7169 -5.7169 -5.3384 -5.3384 -4.9580 -4.9580 -4.3560 -4.3560 -4.2865 -4.2865 -4.1641 -4.1641 -3.9483 -3.9483 -3.5278 -3.5278 -2.7645 -2.7645 -2.6486 -2.6486 -2.2638 -2.2638 -1.5164 -1.5164 -1.4559 -1.4559 -0.7020 -0.7020 -0.4050 -0.4050 -0.3575 -0.3575 2.5885 2.5885 4.9474 4.9474 6.5563 6.5563 6.8101 6.8101 7.5871 7.5871 7.6586 7.6586 8.0055 8.0055 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 0.0000 0.0000 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 = 0.4000-0.3662-0.1202 ( 7773 PWs) bands (ev): -21.9159 -21.9159 -21.8986 -21.8986 -19.5862 -19.5862 -19.5810 -19.5810 -14.8325 -14.8325 -13.8506 -13.8506 -13.0483 -13.0483 -12.4202 -12.4202 -10.5952 -10.5952 -9.3962 -9.3962 -8.1764 -8.1764 -8.0269 -8.0269 -6.9964 -6.9964 -6.5465 -6.5465 -6.3724 -6.3724 -6.1678 -6.1678 -5.9493 -5.9493 -5.6999 -5.6999 -5.3329 -5.3329 -4.9074 -4.9074 -4.3585 -4.3585 -4.2971 -4.2971 -4.1654 -4.1654 -3.9555 -3.9555 -3.5125 -3.5125 -2.7721 -2.7721 -2.6375 -2.6375 -2.2392 -2.2392 -1.5545 -1.5545 -1.4018 -1.4018 -0.7003 -0.7003 -0.3987 -0.3987 -0.3473 -0.3473 2.6019 2.6019 4.9193 4.9193 6.5047 6.5047 6.7976 6.7976 7.3535 7.3535 7.4619 7.4619 7.8213 7.8213 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 0.0000 0.0000 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 = 0.4000-0.1658 0.1173 ( 7786 PWs) bands (ev): -21.9207 -21.9207 -21.8962 -21.8962 -19.5922 -19.5922 -19.5761 -19.5761 -14.8288 -14.8288 -13.7727 -13.7727 -13.0467 -13.0467 -12.4712 -12.4712 -10.6114 -10.6114 -9.4138 -9.4138 -8.2242 -8.2242 -7.9475 -7.9475 -7.1335 -7.1335 -6.6549 -6.6549 -6.4289 -6.4289 -6.0920 -6.0920 -6.0363 -6.0363 -5.7900 -5.7900 -5.1769 -5.1769 -4.7624 -4.7624 -4.3195 -4.3195 -4.2847 -4.2847 -4.1551 -4.1551 -3.8763 -3.8763 -3.5294 -3.5294 -2.9049 -2.9049 -2.6481 -2.6481 -2.2125 -2.2125 -1.6177 -1.6177 -1.3289 -1.3289 -0.5814 -0.5814 -0.3611 -0.3611 -0.2493 -0.2493 2.6818 2.6818 4.7800 4.7800 6.5644 6.5644 6.8283 6.8283 7.0460 7.0460 7.6442 7.6442 7.9521 7.9521 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 0.0000 0.0000 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 = 0.4000-0.1658 0.3362 ( 7788 PWs) bands (ev): -21.9170 -21.9170 -21.8998 -21.8998 -19.5930 -19.5930 -19.5752 -19.5752 -14.8265 -14.8265 -13.7903 -13.7903 -13.0063 -13.0063 -12.5104 -12.5104 -10.5653 -10.5653 -9.4751 -9.4751 -8.1855 -8.1855 -7.9424 -7.9424 -7.2009 -7.2009 -6.6187 -6.6187 -6.3868 -6.3868 -6.1097 -6.1097 -5.9450 -5.9450 -5.8465 -5.8465 -5.1561 -5.1561 -4.8295 -4.8295 -4.3525 -4.3525 -4.2408 -4.2408 -4.1279 -4.1279 -3.8722 -3.8722 -3.5600 -3.5600 -2.8610 -2.8610 -2.6718 -2.6718 -2.2516 -2.2516 -1.6109 -1.6109 -1.3523 -1.3523 -0.5794 -0.5794 -0.3529 -0.3529 -0.2663 -0.2663 2.6405 2.6405 4.8305 4.8305 6.6615 6.6615 6.8334 6.8334 7.2691 7.2691 7.7584 7.7584 7.8722 7.8722 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 0.0000 0.0000 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 = 0.4000-0.1658-0.3205 ( 7783 PWs) bands (ev): -21.9140 -21.9140 -21.9029 -21.9029 -19.5888 -19.5888 -19.5789 -19.5789 -14.8124 -14.8124 -13.8461 -13.8461 -12.9505 -12.9505 -12.5266 -12.5266 -10.5294 -10.5294 -9.5460 -9.5460 -8.0969 -8.0969 -7.9939 -7.9939 -7.2019 -7.2019 -6.6129 -6.6129 -6.3296 -6.3296 -6.1592 -6.1592 -5.9220 -5.9220 -5.8019 -5.8019 -5.2192 -5.2192 -4.8021 -4.8021 -4.3692 -4.3692 -4.2631 -4.2631 -4.1704 -4.1704 -3.8680 -3.8680 -3.5649 -3.5649 -2.8277 -2.8277 -2.6948 -2.6948 -2.2602 -2.2602 -1.5204 -1.5204 -1.4218 -1.4218 -0.5736 -0.5736 -0.3196 -0.3196 -0.2798 -0.2798 2.5680 2.5680 4.8700 4.8700 6.6644 6.6644 6.8470 6.8470 7.5112 7.5112 7.6937 7.6937 7.8744 7.8744 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 0.0000 0.0000 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 = 0.4000-0.1658-0.1016 ( 7789 PWs) bands (ev): -21.9188 -21.9188 -21.8982 -21.8982 -19.5871 -19.5871 -19.5806 -19.5806 -14.8149 -14.8149 -13.8305 -13.8305 -12.9926 -12.9926 -12.4837 -12.4837 -10.5790 -10.5790 -9.4839 -9.4839 -8.1458 -8.1458 -7.9862 -7.9862 -7.1325 -7.1325 -6.6254 -6.6254 -6.4397 -6.4397 -6.1198 -6.1198 -5.9868 -5.9868 -5.7440 -5.7440 -5.2450 -5.2450 -4.7374 -4.7374 -4.3191 -4.3191 -4.2919 -4.2919 -4.2285 -4.2285 -3.8729 -3.8729 -3.5362 -3.5362 -2.8768 -2.8768 -2.6627 -2.6627 -2.2232 -2.2232 -1.5447 -1.5447 -1.3819 -1.3819 -0.5790 -0.5790 -0.3110 -0.3110 -0.2745 -0.2745 2.6053 2.6053 4.8229 4.8229 6.6000 6.6000 6.7926 6.7926 7.2058 7.2058 7.6000 7.6000 8.1134 8.1135 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 0.0000 0.0000 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 0.8176 ev ! total energy = -240.38099630 Ry Harris-Foulkes estimate = -240.38099630 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -187.96089087 Ry hartree contribution = 117.68408638 Ry xc contribution = -74.98443107 Ry ewald contribution = -95.11976074 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file H5xC2Ox2.save init_run : 13.20s CPU 7.05s WALL ( 1 calls) electrons : 379.54s CPU 205.67s WALL ( 1 calls) Called by init_run: wfcinit : 11.90s CPU 6.17s WALL ( 1 calls) potinit : 0.21s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 334.83s CPU 181.87s WALL ( 13 calls) sum_band : 43.46s CPU 23.07s WALL ( 13 calls) v_of_rho : 0.21s CPU 0.11s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.20s CPU 0.10s WALL ( 14 calls) newd : 0.66s CPU 0.36s WALL ( 14 calls) mix_rho : 0.16s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.20s CPU 0.61s WALL ( 1377 calls) cegterg : 327.89s CPU 178.23s WALL ( 663 calls) Called by sum_band: sum_band:bec : 2.53s CPU 1.32s WALL ( 663 calls) addusdens : 0.46s CPU 0.31s WALL ( 13 calls) Called by *egterg: h_psi : 194.25s CPU 104.12s WALL ( 2749 calls) s_psi : 14.58s CPU 7.53s WALL ( 2749 calls) g_psi : 0.54s CPU 0.26s WALL ( 2035 calls) cdiaghg : 78.18s CPU 44.32s WALL ( 2698 calls) cegterg:over : 18.58s CPU 9.99s WALL ( 2035 calls) cegterg:upda : 13.83s CPU 7.35s WALL ( 2035 calls) cegterg:last : 4.38s CPU 2.84s WALL ( 693 calls) cdiaghg:chol : 4.39s CPU 2.51s WALL ( 2698 calls) cdiaghg:inve : 2.89s CPU 1.65s WALL ( 2698 calls) cdiaghg:para : 5.12s CPU 3.05s WALL ( 5396 calls) Called by h_psi: h_psi:vloc : 158.89s CPU 85.70s WALL ( 2749 calls) h_psi:vnl : 34.42s CPU 17.90s WALL ( 2749 calls) add_vuspsi : 16.93s CPU 8.73s WALL ( 2749 calls) General routines calbec : 23.65s CPU 12.36s WALL ( 3412 calls) fft : 0.56s CPU 0.30s WALL ( 418 calls) ffts : 0.11s CPU 0.05s WALL ( 108 calls) fftw : 171.40s CPU 92.41s WALL ( 705532 calls) interpolate : 0.20s CPU 0.10s WALL ( 108 calls) Parallel routines fft_scatter : 89.94s CPU 48.27s WALL ( 706058 calls) PWSCF : 6m39.03s CPU 3m42.07s WALL This run was terminated on: 18:54:38 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=