Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:57:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 39 11 2019 1979 286 Max 40 40 12 2029 1998 294 Sum 2865 2845 793 145823 143167 20951 bravais-lattice index = 14 lattice parameter (alat) = 10.8089 a.u. unit-cell volume = 1481.3923 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 106.00 number of Kohn-Sham states= 128 kinetic-energy cutoff = 80.0000 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)= 10.808947 celldm(2)= 1.000000 celldm(3)= 1.365071 celldm(4)= 0.354169 celldm(5)= 0.354169 celldm(6)= 0.287912 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.287912 0.957657 0.000000 ) a(3) = ( 0.483466 0.359492 1.224927 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.300642 -0.306457 ) b(2) = ( 0.000000 1.044215 -0.306457 ) b(3) = ( 0.000000 0.000000 0.816375 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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. # 4 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) Ti 12.00 47.86700 Ti( 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 0.2040939), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4081877), wk = 0.0100000 k( 4) = ( 0.0000000 0.2088431 -0.0612914), wk = 0.0200000 k( 5) = ( 0.0000000 0.2088431 0.1428025), wk = 0.0200000 k( 6) = ( 0.0000000 0.2088431 -0.4694791), wk = 0.0200000 k( 7) = ( 0.0000000 0.2088431 -0.2653852), wk = 0.0200000 k( 8) = ( 0.0000000 0.4176862 -0.1225828), wk = 0.0200000 k( 9) = ( 0.0000000 0.4176862 0.0815111), wk = 0.0200000 k( 10) = ( 0.0000000 0.4176862 -0.5307705), wk = 0.0200000 k( 11) = ( 0.0000000 0.4176862 -0.3266766), wk = 0.0200000 k( 12) = ( 0.2000000 -0.0601285 -0.0612914), wk = 0.0200000 k( 13) = ( 0.2000000 -0.0601285 0.1428025), wk = 0.0200000 k( 14) = ( 0.2000000 -0.0601285 -0.4694791), wk = 0.0200000 k( 15) = ( 0.2000000 -0.0601285 -0.2653852), wk = 0.0200000 k( 16) = ( 0.2000000 0.1487146 -0.1225828), wk = 0.0200000 k( 17) = ( 0.2000000 0.1487146 0.0815111), wk = 0.0200000 k( 18) = ( 0.2000000 0.1487146 -0.5307705), wk = 0.0200000 k( 19) = ( 0.2000000 0.1487146 -0.3266766), wk = 0.0200000 k( 20) = ( 0.2000000 0.3575577 -0.1838742), wk = 0.0200000 k( 21) = ( 0.2000000 0.3575577 0.0202197), wk = 0.0200000 k( 22) = ( 0.2000000 0.3575577 -0.5920619), wk = 0.0200000 k( 23) = ( 0.2000000 0.3575577 -0.3879680), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4778147 0.0612914), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4778147 0.2653852), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4778147 -0.3468963), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4778147 -0.1428025), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2689716 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2689716 0.2040939), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2689716 -0.4081877), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2689716 -0.2040939), wk = 0.0200000 k( 32) = ( 0.4000000 -0.1202570 -0.1225828), wk = 0.0200000 k( 33) = ( 0.4000000 -0.1202570 0.0815111), wk = 0.0200000 k( 34) = ( 0.4000000 -0.1202570 -0.5307705), wk = 0.0200000 k( 35) = ( 0.4000000 -0.1202570 -0.3266766), wk = 0.0200000 k( 36) = ( 0.4000000 0.0885861 -0.1838742), wk = 0.0200000 k( 37) = ( 0.4000000 0.0885861 0.0202197), wk = 0.0200000 k( 38) = ( 0.4000000 0.0885861 -0.5920619), wk = 0.0200000 k( 39) = ( 0.4000000 0.0885861 -0.3879680), wk = 0.0200000 k( 40) = ( 0.4000000 0.2974292 -0.2451655), wk = 0.0200000 k( 41) = ( 0.4000000 0.2974292 -0.0410717), wk = 0.0200000 k( 42) = ( 0.4000000 0.2974292 -0.6533533), wk = 0.0200000 k( 43) = ( 0.4000000 0.2974292 -0.4492594), wk = 0.0200000 k( 44) = ( 0.4000000 -0.5379432 -0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.5379432 0.2040939), wk = 0.0200000 k( 46) = ( 0.4000000 -0.5379432 -0.4081877), wk = 0.0200000 k( 47) = ( 0.4000000 -0.5379432 -0.2040939), wk = 0.0200000 k( 48) = ( 0.4000000 -0.3291001 -0.0612914), wk = 0.0200000 k( 49) = ( 0.4000000 -0.3291001 0.1428025), wk = 0.0200000 k( 50) = ( 0.4000000 -0.3291001 -0.4694791), wk = 0.0200000 k( 51) = ( 0.4000000 -0.3291001 -0.2653852), 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: 145823 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 143167 G-vectors FFT dimensions: ( 64, 64, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.02 Mb ( 520, 128) NL pseudopotentials 0.93 Mb ( 260, 234) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2027) G-vector shells 0.02 Mb ( 2027) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.06 Mb ( 520, 512) Each subspace H/S matrix 0.11 Mb ( 85, 85) Each matrix 0.91 Mb ( 234, 2, 128) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 105.87745, renormalised to 106.00000 Starting wfc are 134 randomized atomic wfcs total cpu time spent up to now is 13.5 secs per-process dynamical memory: 101.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 83.0 secs total energy = -768.64060603 Ry Harris-Foulkes estimate = -770.29449145 Ry estimated scf accuracy < 2.20664730 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 4.2 total cpu time spent up to now is 136.5 secs total energy = -768.44124292 Ry Harris-Foulkes estimate = -770.66227815 Ry estimated scf accuracy < 5.43606253 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 3.9 total cpu time spent up to now is 182.5 secs total energy = -769.56931937 Ry Harris-Foulkes estimate = -769.96281367 Ry estimated scf accuracy < 1.25555373 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 2.0 total cpu time spent up to now is 215.4 secs total energy = -769.67292140 Ry Harris-Foulkes estimate = -769.70926516 Ry estimated scf accuracy < 0.20563990 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 4.6 total cpu time spent up to now is 254.5 secs total energy = -769.66083341 Ry Harris-Foulkes estimate = -769.68537838 Ry estimated scf accuracy < 0.09148201 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-05, avg # of iterations = 4.7 total cpu time spent up to now is 294.7 secs total energy = -769.67207474 Ry Harris-Foulkes estimate = -769.67968470 Ry estimated scf accuracy < 0.05009669 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-05, avg # of iterations = 1.1 total cpu time spent up to now is 325.4 secs total energy = -769.67518691 Ry Harris-Foulkes estimate = -769.67610109 Ry estimated scf accuracy < 0.00433061 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-06, avg # of iterations = 4.0 total cpu time spent up to now is 363.9 secs total energy = -769.67542036 Ry Harris-Foulkes estimate = -769.67576062 Ry estimated scf accuracy < 0.00255142 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 2.6 total cpu time spent up to now is 398.3 secs total energy = -769.67555309 Ry Harris-Foulkes estimate = -769.67563001 Ry estimated scf accuracy < 0.00051746 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-07, avg # of iterations = 2.0 total cpu time spent up to now is 430.9 secs total energy = -769.67558349 Ry Harris-Foulkes estimate = -769.67559900 Ry estimated scf accuracy < 0.00008189 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-08, avg # of iterations = 2.5 total cpu time spent up to now is 465.9 secs total energy = -769.67558275 Ry Harris-Foulkes estimate = -769.67559680 Ry estimated scf accuracy < 0.00007597 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-08, avg # of iterations = 2.0 total cpu time spent up to now is 498.3 secs total energy = -769.67559045 Ry Harris-Foulkes estimate = -769.67559465 Ry estimated scf accuracy < 0.00002844 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-08, avg # of iterations = 1.4 total cpu time spent up to now is 529.2 secs total energy = -769.67559269 Ry Harris-Foulkes estimate = -769.67559276 Ry estimated scf accuracy < 0.00000042 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-10, avg # of iterations = 4.3 total cpu time spent up to now is 573.4 secs total energy = -769.67559279 Ry Harris-Foulkes estimate = -769.67559282 Ry estimated scf accuracy < 0.00000018 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-10, avg # of iterations = 1.0 total cpu time spent up to now is 603.9 secs total energy = -769.67559280 Ry Harris-Foulkes estimate = -769.67559281 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-11, avg # of iterations = 1.0 total cpu time spent up to now is 634.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17891 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5183 -28.5183 -28.4346 -28.4346 -20.5572 -20.5572 -20.0085 -20.0085 -19.9766 -19.9766 -19.9223 -19.9223 -19.8882 -19.8882 -19.8521 -19.8521 -19.8305 -19.8305 -19.7232 -19.7232 -19.6255 -19.6255 -19.2701 -19.2701 -19.1213 -19.1213 -18.3908 -18.3908 -18.2156 -18.2156 -18.0955 -18.0955 -3.4489 -3.4489 -3.3421 -3.3421 -3.0190 -3.0190 -2.8676 -2.8676 -2.8569 -2.8569 -2.6349 -2.6349 -2.5897 -2.5897 -2.5115 -2.5115 -2.4672 -2.4672 -2.4229 -2.4229 -1.9427 -1.9427 -1.8462 -1.8462 -1.7859 -1.7859 -1.7669 -1.7669 -1.6064 -1.6064 -1.4245 -1.4245 -1.3827 -1.3827 -0.9874 -0.9874 -0.9691 -0.9691 -0.8403 -0.8403 -0.7571 -0.7571 -0.6829 -0.6829 -0.6709 -0.6709 -0.5121 -0.5121 -0.4920 -0.4920 -0.4257 -0.4257 -0.3810 -0.3810 -0.3425 -0.3425 -0.3312 -0.3312 -0.1055 -0.1055 -0.0720 -0.0720 -0.0469 -0.0469 0.0755 0.0755 6.1428 6.1428 6.1914 6.1914 6.3045 6.3045 6.9494 6.9494 7.0924 7.0924 7.3687 7.3687 7.5192 7.5192 7.6411 7.6411 7.8324 7.8324 7.8853 7.8853 8.0581 8.0581 8.7638 8.7638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9784 0.9784 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 17936 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5183 -28.5183 -28.4346 -28.4346 -20.4976 -20.4976 -20.1271 -20.1271 -19.9969 -19.9969 -19.8937 -19.8937 -19.8792 -19.8792 -19.8490 -19.8490 -19.7988 -19.7988 -19.7089 -19.7089 -19.6345 -19.6345 -19.2752 -19.2752 -19.1164 -19.1164 -18.3911 -18.3911 -18.2157 -18.2157 -18.0957 -18.0957 -3.6231 -3.6231 -3.2484 -3.2484 -3.1046 -3.1046 -3.0535 -3.0535 -2.9994 -2.9994 -2.6032 -2.6032 -2.4452 -2.4452 -2.3968 -2.3968 -2.2101 -2.2101 -2.1008 -2.1008 -1.9957 -1.9957 -1.8596 -1.8596 -1.8461 -1.8461 -1.8175 -1.8175 -1.5967 -1.5967 -1.4443 -1.4443 -1.3110 -1.3110 -1.0435 -1.0435 -0.8805 -0.8805 -0.8502 -0.8502 -0.7927 -0.7927 -0.7126 -0.7126 -0.6158 -0.6158 -0.5280 -0.5280 -0.4853 -0.4853 -0.4658 -0.4658 -0.4491 -0.4491 -0.4183 -0.4183 -0.3622 -0.3622 -0.1567 -0.1567 -0.0887 -0.0887 -0.0602 -0.0602 0.1017 0.1017 6.1096 6.1096 6.2130 6.2130 6.3082 6.3082 6.9979 6.9979 7.1705 7.1705 7.3025 7.3025 7.4746 7.4746 7.6156 7.6156 7.8737 7.8737 7.8971 7.8971 8.1076 8.1076 8.5686 8.5686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9020 0.9020 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4082 ( 17918 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5183 -28.5183 -28.4346 -28.4346 -20.3780 -20.3780 -20.2843 -20.2843 -19.9963 -19.9963 -19.8979 -19.8979 -19.8738 -19.8738 -19.8486 -19.8486 -19.7700 -19.7700 -19.6904 -19.6904 -19.6481 -19.6481 -19.2800 -19.2800 -19.1118 -19.1118 -18.3913 -18.3913 -18.2157 -18.2157 -18.0959 -18.0959 -3.6056 -3.6056 -3.5230 -3.5230 -3.2377 -3.2377 -3.0006 -3.0006 -2.9016 -2.9016 -2.5985 -2.5985 -2.2928 -2.2928 -2.2711 -2.2711 -2.2369 -2.2369 -1.9460 -1.9460 -1.9315 -1.9315 -1.9093 -1.9093 -1.9023 -1.9023 -1.7193 -1.7193 -1.5646 -1.5646 -1.2121 -1.2121 -1.2092 -1.2092 -1.1377 -1.1377 -1.1133 -1.1133 -0.8840 -0.8840 -0.7531 -0.7531 -0.7526 -0.7526 -0.7052 -0.7052 -0.6003 -0.6003 -0.5429 -0.5429 -0.5088 -0.5088 -0.4666 -0.4666 -0.3644 -0.3644 -0.2991 -0.2991 -0.2229 -0.2229 -0.0981 -0.0981 -0.0783 -0.0783 0.1207 0.1207 6.0769 6.0769 6.2360 6.2360 6.3116 6.3116 7.1125 7.1125 7.1520 7.1520 7.3304 7.3304 7.3639 7.3639 7.5689 7.5689 7.7565 7.7565 7.8934 7.8934 8.2960 8.2960 8.9748 8.9748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6300 0.6300 0.0065 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2088-0.0613 ( 17904 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5183 -28.5183 -28.4346 -28.4346 -20.5509 -20.5509 -20.0233 -20.0233 -19.9846 -19.9846 -19.9251 -19.9251 -19.8737 -19.8737 -19.8566 -19.8566 -19.8070 -19.8070 -19.7059 -19.7059 -19.6484 -19.6484 -19.2804 -19.2804 -19.1137 -19.1137 -18.3923 -18.3923 -18.2223 -18.2223 -18.0968 -18.0968 -3.4698 -3.4698 -3.2397 -3.2397 -2.9848 -2.9848 -2.9378 -2.9378 -2.8334 -2.8334 -2.6516 -2.6516 -2.6256 -2.6256 -2.5042 -2.5042 -2.4220 -2.4220 -2.4103 -2.4103 -2.0021 -2.0021 -1.8879 -1.8879 -1.6903 -1.6903 -1.6586 -1.6586 -1.5865 -1.5865 -1.4810 -1.4810 -1.2660 -1.2660 -0.9561 -0.9561 -0.9345 -0.9345 -0.8293 -0.8293 -0.7651 -0.7651 -0.7128 -0.7128 -0.6018 -0.6018 -0.5832 -0.5832 -0.5526 -0.5526 -0.5209 -0.5209 -0.4203 -0.4203 -0.3673 -0.3673 -0.3287 -0.3287 -0.1631 -0.1631 -0.0977 -0.0977 -0.0876 -0.0876 0.0252 0.0252 6.1619 6.1619 6.2411 6.2411 6.2707 6.2707 6.8389 6.8389 7.1684 7.1684 7.3976 7.3976 7.4565 7.4565 7.7048 7.7048 7.7476 7.7476 8.0566 8.0566 8.1984 8.1984 8.7448 8.7448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.5390 0.5390 0.1172 0.1172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2088 0.1428 ( 17918 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5183 -28.5183 -28.4346 -28.4346 -20.4986 -20.4986 -20.1188 -20.1188 -20.0060 -20.0060 -19.8878 -19.8878 -19.8684 -19.8684 -19.8425 -19.8425 -19.8090 -19.8090 -19.6913 -19.6913 -19.6566 -19.6566 -19.2731 -19.2731 -19.1202 -19.1202 -18.3926 -18.3926 -18.2225 -18.2225 -18.0965 -18.0965 -3.5918 -3.5918 -3.2619 -3.2619 -3.1227 -3.1227 -3.0318 -3.0318 -2.9350 -2.9350 -2.5881 -2.5881 -2.4299 -2.4299 -2.3927 -2.3927 -2.2436 -2.2436 -2.0733 -2.0733 -2.0489 -2.0489 -1.8875 -1.8875 -1.8335 -1.8335 -1.7025 -1.7025 -1.5847 -1.5847 -1.4235 -1.4235 -1.1949 -1.1949 -1.0520 -1.0520 -0.9543 -0.9543 -0.8442 -0.8442 -0.8040 -0.8040 -0.7169 -0.7169 -0.6701 -0.6701 -0.5703 -0.5703 -0.5233 -0.5233 -0.4878 -0.4878 -0.4262 -0.4262 -0.4110 -0.4110 -0.3841 -0.3841 -0.1943 -0.1943 -0.1124 -0.1124 -0.0844 -0.0844 0.0376 0.0376 6.1781 6.1781 6.2344 6.2344 6.2866 6.2866 6.9362 6.9362 7.1601 7.1601 7.2883 7.2883 7.4729 7.4729 7.6969 7.6969 7.7175 7.7175 7.8705 7.8705 8.2526 8.2526 8.6100 8.6100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9917 0.6560 0.6560 0.0395 0.0395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2088-0.4695 ( 17928 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5183 -28.5183 -28.4346 -28.4346 -20.3972 -20.3972 -20.2595 -20.2595 -19.9976 -19.9976 -19.8836 -19.8836 -19.8677 -19.8677 -19.8399 -19.8399 -19.7913 -19.7913 -19.6782 -19.6782 -19.6672 -19.6672 -19.2708 -19.2708 -19.1210 -19.1210 -18.3930 -18.3930 -18.2227 -18.2227 -18.0965 -18.0965 -3.6087 -3.6087 -3.4193 -3.4193 -3.2696 -3.2696 -3.0610 -3.0610 -2.8377 -2.8377 -2.5780 -2.5780 -2.3780 -2.3780 -2.1978 -2.1978 -2.1344 -2.1344 -2.0365 -2.0365 -1.9752 -1.9752 -1.9050 -1.9050 -1.8282 -1.8282 -1.6547 -1.6547 -1.4601 -1.4601 -1.2934 -1.2934 -1.2534 -1.2534 -1.1194 -1.1194 -1.0836 -1.0836 -0.9829 -0.9829 -0.7976 -0.7976 -0.7070 -0.7070 -0.6692 -0.6692 -0.6359 -0.6359 -0.5924 -0.5924 -0.5002 -0.5002 -0.4605 -0.4605 -0.3799 -0.3799 -0.2976 -0.2976 -0.2440 -0.2440 -0.1319 -0.1319 -0.0987 -0.0987 0.0445 0.0445 6.1452 6.1452 6.2583 6.2583 6.3073 6.3073 7.0065 7.0065 7.1941 7.1941 7.2524 7.2524 7.4239 7.4239 7.6643 7.6643 7.7030 7.7030 7.7454 7.7454 8.3239 8.3239 8.9112 8.9113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.2486 0.2486 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2088-0.2654 ( 17898 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5183 -28.5183 -28.4346 -28.4346 -20.4925 -20.4925 -20.1379 -20.1379 -19.9945 -19.9945 -19.8851 -19.8851 -19.8681 -19.8681 -19.8413 -19.8413 -19.8120 -19.8120 -19.6905 -19.6905 -19.6572 -19.6572 -19.2782 -19.2782 -19.1145 -19.1145 -18.3927 -18.3927 -18.2225 -18.2225 -18.0967 -18.0967 -3.5556 -3.5556 -3.2800 -3.2800 -3.1231 -3.1231 -3.0969 -3.0969 -2.9016 -2.9016 -2.6225 -2.6225 -2.4527 -2.4527 -2.3091 -2.3091 -2.2466 -2.2466 -2.0755 -2.0755 -2.0469 -2.0469 -1.9048 -1.9048 -1.7986 -1.7986 -1.7143 -1.7143 -1.5872 -1.5872 -1.4426 -1.4426 -1.2313 -1.2313 -1.0603 -1.0603 -0.8637 -0.8637 -0.8319 -0.8319 -0.7947 -0.7947 -0.7076 -0.7076 -0.6772 -0.6772 -0.5862 -0.5862 -0.5347 -0.5347 -0.5004 -0.5004 -0.4714 -0.4714 -0.4105 -0.4105 -0.3547 -0.3547 -0.1767 -0.1767 -0.1278 -0.1278 -0.1012 -0.1012 0.0369 0.0369 6.1371 6.1371 6.2586 6.2586 6.2893 6.2893 6.8688 6.8688 7.2577 7.2577 7.3691 7.3691 7.3848 7.3848 7.6852 7.6852 7.7464 7.7464 7.8662 7.8662 8.5001 8.5001 8.6126 8.6126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.2444 0.2444 0.0326 0.0326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4177-0.1226 ( 17905 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.5417 -20.5417 -20.0266 -20.0266 -19.9937 -19.9937 -19.9284 -19.9284 -19.8787 -19.8787 -19.8633 -19.8633 -19.7526 -19.7526 -19.6992 -19.6992 -19.6829 -19.6829 -19.2742 -19.2742 -19.1198 -19.1198 -18.3951 -18.3951 -18.2331 -18.2331 -18.0978 -18.0978 -3.4948 -3.4948 -3.0473 -3.0473 -2.9902 -2.9902 -2.9287 -2.9287 -2.8768 -2.8768 -2.7173 -2.7173 -2.7024 -2.7024 -2.5637 -2.5637 -2.3004 -2.3004 -2.1657 -2.1657 -2.0264 -2.0264 -1.8452 -1.8452 -1.8152 -1.8152 -1.6138 -1.6138 -1.5676 -1.5676 -1.3222 -1.3222 -1.1102 -1.1102 -1.0454 -1.0454 -0.9318 -0.9318 -0.8892 -0.8892 -0.8379 -0.8379 -0.7471 -0.7471 -0.6838 -0.6838 -0.6060 -0.6060 -0.5534 -0.5534 -0.4853 -0.4853 -0.4498 -0.4498 -0.4057 -0.4057 -0.3696 -0.3696 -0.2424 -0.2424 -0.1772 -0.1772 -0.1124 -0.1124 -0.0583 -0.0583 6.1538 6.1538 6.2031 6.2031 6.4074 6.4074 6.6971 6.6971 7.2462 7.2462 7.3190 7.3190 7.4416 7.4416 7.4800 7.4800 7.9104 7.9104 8.1269 8.1269 8.6570 8.6570 8.7769 8.7769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9986 0.9501 0.9501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4177 0.0815 ( 17894 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.4963 -20.4963 -20.1098 -20.1098 -20.0175 -20.0175 -19.8853 -19.8853 -19.8536 -19.8536 -19.8469 -19.8469 -19.7802 -19.7802 -19.7180 -19.7180 -19.6581 -19.6581 -19.2824 -19.2824 -19.1143 -19.1143 -18.3956 -18.3956 -18.2336 -18.2336 -18.0981 -18.0981 -3.5234 -3.5234 -3.2902 -3.2902 -3.1865 -3.1865 -2.9954 -2.9954 -2.7239 -2.7239 -2.6378 -2.6378 -2.4557 -2.4557 -2.3271 -2.3271 -2.2513 -2.2513 -2.1489 -2.1489 -1.9939 -1.9939 -1.8682 -1.8682 -1.8374 -1.8374 -1.6922 -1.6922 -1.5386 -1.5386 -1.3600 -1.3600 -1.0769 -1.0769 -1.0402 -1.0402 -0.9255 -0.9255 -0.8914 -0.8914 -0.8454 -0.8454 -0.7412 -0.7412 -0.7154 -0.7154 -0.6644 -0.6644 -0.5783 -0.5783 -0.4806 -0.4806 -0.4528 -0.4528 -0.4187 -0.4187 -0.3383 -0.3383 -0.2924 -0.2924 -0.1725 -0.1725 -0.1257 -0.1257 -0.0868 -0.0868 6.1817 6.1817 6.2458 6.2458 6.3976 6.3976 6.8080 6.8080 7.1209 7.1209 7.3134 7.3134 7.4219 7.4219 7.5035 7.5035 7.8441 7.8441 7.8989 7.8989 8.5908 8.5908 8.8697 8.8700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9892 0.9892 0.4531 0.4531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4177-0.5308 ( 17904 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.4243 -20.4243 -20.2135 -20.2135 -20.0132 -20.0132 -19.8775 -19.8775 -19.8286 -19.8286 -19.8209 -19.8209 -19.8108 -19.8108 -19.7358 -19.7358 -19.6438 -19.6438 -19.2791 -19.2791 -19.1170 -19.1170 -18.3961 -18.3961 -18.2341 -18.2341 -18.0980 -18.0980 -3.6163 -3.6163 -3.3343 -3.3343 -3.1885 -3.1885 -3.1020 -3.1020 -2.7389 -2.7389 -2.5936 -2.5936 -2.3891 -2.3891 -2.2363 -2.2363 -2.2037 -2.2037 -1.9698 -1.9698 -1.9099 -1.9099 -1.8820 -1.8820 -1.8421 -1.8421 -1.5678 -1.5678 -1.4371 -1.4371 -1.3386 -1.3386 -1.2962 -1.2962 -1.1220 -1.1220 -1.0306 -1.0306 -0.9373 -0.9373 -0.8513 -0.8513 -0.7260 -0.7260 -0.6848 -0.6848 -0.6248 -0.6248 -0.6046 -0.6046 -0.5749 -0.5749 -0.4562 -0.4562 -0.3457 -0.3457 -0.3182 -0.3182 -0.3072 -0.3072 -0.1823 -0.1823 -0.1629 -0.1629 -0.0978 -0.0978 6.1949 6.1949 6.2941 6.2941 6.3978 6.3978 6.9171 6.9171 7.0952 7.0952 7.2039 7.2039 7.4386 7.4386 7.5179 7.5179 7.6484 7.6484 7.8991 7.8991 8.3963 8.3963 9.0060 9.0061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9722 0.9722 0.0233 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4177-0.3267 ( 17896 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.4929 -20.4929 -20.1235 -20.1235 -20.0014 -20.0014 -19.8839 -19.8839 -19.8601 -19.8601 -19.8534 -19.8534 -19.7784 -19.7784 -19.7174 -19.7174 -19.6586 -19.6586 -19.2706 -19.2706 -19.1228 -19.1228 -18.3956 -18.3956 -18.2336 -18.2336 -18.0977 -18.0977 -3.4953 -3.4953 -3.3083 -3.3083 -3.1803 -3.1803 -3.0373 -3.0373 -2.7712 -2.7712 -2.5767 -2.5767 -2.5057 -2.5057 -2.3446 -2.3446 -2.1670 -2.1670 -2.0839 -2.0839 -1.9472 -1.9472 -1.9080 -1.9080 -1.8675 -1.8675 -1.6878 -1.6878 -1.5629 -1.5629 -1.2469 -1.2469 -1.2069 -1.2069 -1.1074 -1.1074 -1.0161 -1.0161 -0.8794 -0.8794 -0.8160 -0.8160 -0.7194 -0.7194 -0.6765 -0.6765 -0.6301 -0.6301 -0.5365 -0.5365 -0.4997 -0.4997 -0.4632 -0.4632 -0.4303 -0.4303 -0.3427 -0.3427 -0.2727 -0.2727 -0.1897 -0.1897 -0.1261 -0.1261 -0.0753 -0.0753 6.1647 6.1647 6.2454 6.2454 6.4108 6.4108 6.7604 6.7604 7.1887 7.1887 7.3213 7.3213 7.4317 7.4317 7.4692 7.4692 7.8428 7.8428 7.9136 7.9136 8.5513 8.5513 8.9413 8.9413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.4604 0.4604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0601-0.0613 ( 17904 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5183 -28.5183 -28.4346 -28.4346 -20.5509 -20.5509 -20.0233 -20.0233 -19.9846 -19.9846 -19.9251 -19.9251 -19.8737 -19.8737 -19.8566 -19.8566 -19.8070 -19.8070 -19.7059 -19.7059 -19.6484 -19.6484 -19.2804 -19.2804 -19.1137 -19.1137 -18.3923 -18.3923 -18.2223 -18.2223 -18.0968 -18.0968 -3.4698 -3.4698 -3.2397 -3.2397 -2.9848 -2.9848 -2.9378 -2.9378 -2.8334 -2.8334 -2.6516 -2.6516 -2.6256 -2.6256 -2.5042 -2.5042 -2.4220 -2.4220 -2.4103 -2.4103 -2.0021 -2.0021 -1.8879 -1.8879 -1.6903 -1.6903 -1.6586 -1.6586 -1.5865 -1.5865 -1.4810 -1.4810 -1.2660 -1.2660 -0.9561 -0.9561 -0.9345 -0.9345 -0.8293 -0.8293 -0.7651 -0.7651 -0.7128 -0.7128 -0.6018 -0.6018 -0.5832 -0.5832 -0.5526 -0.5526 -0.5209 -0.5209 -0.4203 -0.4203 -0.3673 -0.3673 -0.3287 -0.3287 -0.1631 -0.1631 -0.0977 -0.0977 -0.0876 -0.0876 0.0252 0.0252 6.1619 6.1619 6.2411 6.2411 6.2707 6.2707 6.8389 6.8389 7.1684 7.1684 7.3976 7.3976 7.4565 7.4565 7.7048 7.7048 7.7476 7.7476 8.0566 8.0566 8.1984 8.1984 8.7448 8.7448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.5389 0.5389 0.1172 0.1172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0601 0.1428 ( 17918 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5183 -28.5183 -28.4346 -28.4346 -20.4986 -20.4986 -20.1188 -20.1188 -20.0060 -20.0060 -19.8878 -19.8878 -19.8684 -19.8684 -19.8425 -19.8425 -19.8090 -19.8090 -19.6912 -19.6912 -19.6566 -19.6566 -19.2731 -19.2731 -19.1202 -19.1202 -18.3926 -18.3926 -18.2225 -18.2225 -18.0965 -18.0965 -3.5918 -3.5918 -3.2619 -3.2619 -3.1227 -3.1227 -3.0318 -3.0318 -2.9350 -2.9350 -2.5881 -2.5881 -2.4299 -2.4299 -2.3927 -2.3927 -2.2436 -2.2436 -2.0733 -2.0733 -2.0489 -2.0489 -1.8875 -1.8875 -1.8335 -1.8335 -1.7025 -1.7025 -1.5847 -1.5847 -1.4235 -1.4235 -1.1949 -1.1949 -1.0520 -1.0520 -0.9543 -0.9543 -0.8442 -0.8442 -0.8040 -0.8040 -0.7169 -0.7169 -0.6701 -0.6701 -0.5703 -0.5703 -0.5233 -0.5233 -0.4878 -0.4878 -0.4262 -0.4262 -0.4110 -0.4110 -0.3841 -0.3841 -0.1943 -0.1943 -0.1124 -0.1124 -0.0844 -0.0844 0.0376 0.0376 6.1781 6.1781 6.2344 6.2344 6.2866 6.2866 6.9362 6.9362 7.1601 7.1601 7.2883 7.2883 7.4729 7.4729 7.6969 7.6969 7.7174 7.7174 7.8705 7.8705 8.2526 8.2526 8.6100 8.6100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9917 0.6559 0.6559 0.0395 0.0395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0601-0.4695 ( 17928 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5183 -28.5183 -28.4346 -28.4346 -20.3972 -20.3972 -20.2595 -20.2595 -19.9976 -19.9976 -19.8836 -19.8836 -19.8677 -19.8677 -19.8399 -19.8399 -19.7913 -19.7913 -19.6782 -19.6782 -19.6672 -19.6672 -19.2708 -19.2708 -19.1210 -19.1210 -18.3930 -18.3930 -18.2227 -18.2227 -18.0965 -18.0965 -3.6087 -3.6087 -3.4193 -3.4193 -3.2696 -3.2696 -3.0610 -3.0610 -2.8377 -2.8377 -2.5780 -2.5780 -2.3780 -2.3780 -2.1978 -2.1978 -2.1344 -2.1344 -2.0365 -2.0365 -1.9752 -1.9752 -1.9050 -1.9050 -1.8282 -1.8282 -1.6547 -1.6547 -1.4601 -1.4601 -1.2934 -1.2934 -1.2534 -1.2534 -1.1194 -1.1194 -1.0836 -1.0836 -0.9829 -0.9829 -0.7976 -0.7976 -0.7070 -0.7070 -0.6692 -0.6692 -0.6359 -0.6359 -0.5924 -0.5924 -0.5002 -0.5002 -0.4605 -0.4605 -0.3799 -0.3799 -0.2976 -0.2976 -0.2440 -0.2440 -0.1319 -0.1319 -0.0987 -0.0987 0.0445 0.0445 6.1452 6.1452 6.2583 6.2583 6.3073 6.3073 7.0065 7.0065 7.1941 7.1941 7.2524 7.2524 7.4239 7.4239 7.6643 7.6643 7.7030 7.7030 7.7454 7.7454 8.3239 8.3239 8.9112 8.9113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.2485 0.2485 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0601-0.2654 ( 17898 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5183 -28.5183 -28.4346 -28.4346 -20.4925 -20.4925 -20.1380 -20.1380 -19.9945 -19.9945 -19.8851 -19.8851 -19.8681 -19.8681 -19.8413 -19.8413 -19.8120 -19.8120 -19.6905 -19.6905 -19.6572 -19.6572 -19.2782 -19.2782 -19.1145 -19.1145 -18.3927 -18.3927 -18.2225 -18.2225 -18.0967 -18.0967 -3.5556 -3.5556 -3.2800 -3.2800 -3.1231 -3.1231 -3.0969 -3.0969 -2.9016 -2.9016 -2.6225 -2.6225 -2.4527 -2.4527 -2.3091 -2.3091 -2.2466 -2.2466 -2.0755 -2.0755 -2.0469 -2.0469 -1.9048 -1.9048 -1.7986 -1.7986 -1.7143 -1.7143 -1.5872 -1.5872 -1.4426 -1.4426 -1.2313 -1.2313 -1.0603 -1.0603 -0.8637 -0.8637 -0.8319 -0.8319 -0.7947 -0.7947 -0.7076 -0.7076 -0.6772 -0.6772 -0.5862 -0.5862 -0.5347 -0.5347 -0.5004 -0.5004 -0.4714 -0.4714 -0.4105 -0.4105 -0.3547 -0.3547 -0.1767 -0.1767 -0.1278 -0.1278 -0.1012 -0.1012 0.0369 0.0369 6.1371 6.1371 6.2586 6.2586 6.2893 6.2893 6.8688 6.8688 7.2577 7.2577 7.3691 7.3691 7.3848 7.3848 7.6852 7.6852 7.7464 7.7464 7.8662 7.8662 8.5001 8.5001 8.6126 8.6126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.2443 0.2443 0.0326 0.0326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1487-0.1226 ( 17902 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5183 -28.5183 -28.4347 -28.4347 -20.5479 -20.5479 -20.0227 -20.0227 -19.9740 -19.9740 -19.8989 -19.8989 -19.8888 -19.8888 -19.8680 -19.8680 -19.8335 -19.8335 -19.7228 -19.7228 -19.6262 -19.6262 -19.2726 -19.2726 -19.1212 -19.1212 -18.3907 -18.3907 -18.2153 -18.2153 -18.0957 -18.0957 -3.4995 -3.4995 -3.3458 -3.3458 -2.9130 -2.9130 -2.8639 -2.8639 -2.8632 -2.8632 -2.7328 -2.7328 -2.5734 -2.5734 -2.5072 -2.5072 -2.4367 -2.4367 -2.3021 -2.3021 -1.9306 -1.9306 -1.8300 -1.8300 -1.8132 -1.8132 -1.5987 -1.5987 -1.5319 -1.5319 -1.4893 -1.4893 -1.3631 -1.3631 -1.0272 -1.0272 -0.8415 -0.8415 -0.8145 -0.8145 -0.7759 -0.7759 -0.7558 -0.7558 -0.6712 -0.6712 -0.6174 -0.6174 -0.5852 -0.5852 -0.5068 -0.5068 -0.3910 -0.3910 -0.3781 -0.3781 -0.3228 -0.3228 -0.1783 -0.1783 -0.1162 -0.1162 -0.0958 -0.0958 0.0706 0.0706 6.2197 6.2197 6.2994 6.2994 6.3245 6.3245 6.7520 6.7520 7.1549 7.1549 7.4196 7.4196 7.4455 7.4455 7.6680 7.6680 7.8792 7.8792 8.0620 8.0620 8.3760 8.3760 8.7557 8.7557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8491 0.8491 0.0158 0.0158 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1487 0.0815 ( 17924 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5183 -28.5183 -28.4347 -28.4347 -20.4949 -20.4949 -20.1094 -20.1094 -20.0068 -20.0068 -19.8956 -19.8956 -19.8809 -19.8809 -19.8517 -19.8517 -19.7990 -19.7990 -19.7085 -19.7085 -19.6353 -19.6353 -19.2808 -19.2808 -19.1156 -19.1156 -18.3910 -18.3910 -18.2154 -18.2154 -18.0960 -18.0960 -3.6852 -3.6852 -3.2513 -3.2513 -3.0901 -3.0901 -3.0442 -3.0442 -2.8854 -2.8854 -2.6342 -2.6342 -2.4140 -2.4140 -2.3831 -2.3831 -2.2420 -2.2420 -2.0769 -2.0769 -1.9416 -1.9416 -1.8949 -1.8949 -1.8102 -1.8102 -1.7499 -1.7499 -1.4878 -1.4878 -1.3821 -1.3821 -1.2848 -1.2848 -0.9800 -0.9800 -0.9358 -0.9358 -0.8632 -0.8632 -0.8030 -0.8030 -0.7787 -0.7787 -0.6382 -0.6382 -0.6233 -0.6233 -0.5894 -0.5894 -0.5298 -0.5298 -0.4592 -0.4592 -0.4419 -0.4419 -0.3984 -0.3984 -0.1747 -0.1747 -0.1441 -0.1441 -0.0833 -0.0833 0.1032 0.1032 6.2371 6.2371 6.2974 6.2974 6.3187 6.3187 6.8789 6.8789 7.0961 7.0961 7.3207 7.3207 7.4712 7.4712 7.6098 7.6098 7.8861 7.8861 7.8956 7.8956 8.3201 8.3201 8.6255 8.6255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6098 0.6098 0.0183 0.0183 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1487-0.5308 ( 17930 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5183 -28.5183 -28.4347 -28.4347 -20.3777 -20.3777 -20.2724 -20.2724 -19.9992 -19.9992 -19.8995 -19.8995 -19.8775 -19.8775 -19.8478 -19.8478 -19.7720 -19.7720 -19.6895 -19.6895 -19.6494 -19.6494 -19.2773 -19.2773 -19.1185 -19.1185 -18.3912 -18.3912 -18.2155 -18.2155 -18.0959 -18.0959 -3.6284 -3.6284 -3.5455 -3.5455 -3.2292 -3.2292 -3.0711 -3.0711 -2.7506 -2.7506 -2.5994 -2.5994 -2.2980 -2.2980 -2.1846 -2.1846 -2.0720 -2.0720 -2.0635 -2.0635 -1.9691 -1.9691 -1.9047 -1.9047 -1.8136 -1.8136 -1.7039 -1.7039 -1.4595 -1.4595 -1.2150 -1.2150 -1.2011 -1.2011 -1.1014 -1.1014 -1.0219 -1.0219 -1.0088 -1.0088 -0.8356 -0.8356 -0.8155 -0.8155 -0.7202 -0.7202 -0.6863 -0.6863 -0.5720 -0.5720 -0.5541 -0.5541 -0.4708 -0.4708 -0.4451 -0.4451 -0.2968 -0.2968 -0.2465 -0.2465 -0.1385 -0.1385 -0.0962 -0.0962 0.1227 0.1227 6.2013 6.2013 6.3048 6.3048 6.3325 6.3325 6.9364 6.9364 7.1803 7.1803 7.2380 7.2380 7.4320 7.4320 7.5581 7.5581 7.7636 7.7636 7.8941 7.8941 8.3538 8.3538 8.9438 8.9438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9561 0.9561 0.0107 0.0107 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1487-0.3267 ( 17930 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5183 -28.5183 -28.4347 -28.4347 -20.4846 -20.4846 -20.1429 -20.1429 -19.9844 -19.9844 -19.8940 -19.8940 -19.8834 -19.8834 -19.8489 -19.8489 -19.8039 -19.8039 -19.7083 -19.7083 -19.6354 -19.6354 -19.2688 -19.2688 -19.1243 -19.1243 -18.3910 -18.3910 -18.2154 -18.2154 -18.0956 -18.0956 -3.6058 -3.6058 -3.2828 -3.2828 -3.2076 -3.2076 -3.1046 -3.1046 -2.8242 -2.8242 -2.6276 -2.6276 -2.4032 -2.4032 -2.2208 -2.2208 -2.1819 -2.1819 -2.1111 -2.1111 -2.0321 -2.0321 -1.8839 -1.8839 -1.8402 -1.8402 -1.7343 -1.7343 -1.5032 -1.5032 -1.4284 -1.4284 -1.3207 -1.3207 -1.0806 -1.0806 -0.9027 -0.9027 -0.8297 -0.8297 -0.7669 -0.7669 -0.7140 -0.7140 -0.6615 -0.6615 -0.6469 -0.6469 -0.5876 -0.5876 -0.5202 -0.5202 -0.4762 -0.4762 -0.3928 -0.3928 -0.3841 -0.3841 -0.1676 -0.1676 -0.1413 -0.1413 -0.1173 -0.1173 0.1003 0.1003 6.1851 6.1851 6.3046 6.3046 6.3442 6.3442 6.7751 6.7751 7.2899 7.2899 7.3244 7.3244 7.3989 7.3989 7.6398 7.6398 7.8728 7.8728 7.8950 7.8950 8.4877 8.4877 8.9217 8.9217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9862 0.9862 0.0109 0.0109 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3576-0.1839 ( 17876 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.5399 -20.5399 -20.0285 -20.0285 -19.9823 -19.9823 -19.9070 -19.9070 -19.8815 -19.8815 -19.8741 -19.8741 -19.8074 -19.8074 -19.7055 -19.7055 -19.6488 -19.6488 -19.2770 -19.2770 -19.1192 -19.1192 -18.3922 -18.3922 -18.2219 -18.2219 -18.0968 -18.0968 -3.4953 -3.4953 -3.2724 -3.2724 -2.9538 -2.9538 -2.9032 -2.9032 -2.8371 -2.8371 -2.7996 -2.7996 -2.5599 -2.5599 -2.5104 -2.5104 -2.3659 -2.3659 -2.1039 -2.1039 -1.9250 -1.9250 -1.8451 -1.8451 -1.6905 -1.6905 -1.6704 -1.6704 -1.5721 -1.5721 -1.3366 -1.3366 -1.2409 -1.2409 -1.1351 -1.1351 -0.9892 -0.9892 -0.8619 -0.8619 -0.8329 -0.8329 -0.7535 -0.7535 -0.6926 -0.6926 -0.6016 -0.6016 -0.5851 -0.5851 -0.4893 -0.4893 -0.4412 -0.4412 -0.4068 -0.4068 -0.3364 -0.3364 -0.2366 -0.2366 -0.1765 -0.1765 -0.1195 -0.1195 0.0176 0.0176 6.2468 6.2468 6.2712 6.2712 6.4265 6.4265 6.6626 6.6626 7.2241 7.2241 7.3143 7.3143 7.4551 7.4551 7.6917 7.6917 7.7862 7.7862 8.0892 8.0892 8.7076 8.7076 8.8629 8.8629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4338 0.4338 0.1132 0.1132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3576 0.0202 ( 17888 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.4896 -20.4896 -20.1108 -20.1108 -20.0064 -20.0064 -19.8868 -19.8868 -19.8732 -19.8732 -19.8540 -19.8540 -19.8087 -19.8087 -19.6916 -19.6916 -19.6564 -19.6564 -19.2737 -19.2737 -19.1223 -19.1223 -18.3924 -18.3924 -18.2221 -18.2221 -18.0968 -18.0968 -3.6462 -3.6462 -3.2786 -3.2786 -3.1214 -3.1214 -2.9824 -2.9824 -2.8882 -2.8882 -2.6337 -2.6337 -2.4450 -2.4450 -2.2725 -2.2725 -2.1717 -2.1717 -2.0624 -2.0624 -1.9508 -1.9508 -1.8897 -1.8897 -1.7778 -1.7778 -1.6682 -1.6682 -1.5203 -1.5203 -1.3171 -1.3171 -1.1949 -1.1949 -1.0163 -1.0163 -0.9827 -0.9827 -0.8782 -0.8782 -0.8183 -0.8183 -0.8055 -0.8055 -0.7487 -0.7487 -0.6768 -0.6768 -0.6396 -0.6396 -0.5516 -0.5516 -0.4698 -0.4698 -0.4111 -0.4111 -0.3669 -0.3669 -0.2537 -0.2537 -0.1817 -0.1817 -0.1338 -0.1338 0.0343 0.0343 6.2719 6.2719 6.2908 6.2908 6.4204 6.4204 6.7714 6.7714 7.1143 7.1143 7.3263 7.3263 7.4248 7.4248 7.6917 7.6917 7.7181 7.7181 7.8826 7.8826 8.6472 8.6472 8.9248 8.9248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1083 0.1083 0.0294 0.0294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3576-0.5921 ( 17899 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.3943 -20.3943 -20.2448 -20.2448 -20.0067 -20.0067 -19.8816 -19.8816 -19.8661 -19.8661 -19.8449 -19.8449 -19.7929 -19.7929 -19.6787 -19.6787 -19.6667 -19.6667 -19.2821 -19.2821 -19.1164 -19.1164 -18.3928 -18.3928 -18.2224 -18.2224 -18.0970 -18.0970 -3.6340 -3.6340 -3.4743 -3.4743 -3.2641 -3.2641 -3.0457 -3.0457 -2.6944 -2.6944 -2.6277 -2.6277 -2.2660 -2.2660 -2.1976 -2.1976 -2.0657 -2.0657 -2.0074 -2.0074 -1.9551 -1.9551 -1.9274 -1.9274 -1.7102 -1.7102 -1.6466 -1.6466 -1.3495 -1.3495 -1.3201 -1.3201 -1.2263 -1.2263 -1.1424 -1.1424 -1.0195 -1.0195 -0.9634 -0.9634 -0.8221 -0.8221 -0.8146 -0.8146 -0.7655 -0.7655 -0.7228 -0.7228 -0.6750 -0.6750 -0.5592 -0.5592 -0.5470 -0.5470 -0.3907 -0.3907 -0.2969 -0.2969 -0.2828 -0.2828 -0.1950 -0.1950 -0.1508 -0.1508 0.0444 0.0444 6.2779 6.2779 6.3050 6.3050 6.4084 6.4084 6.9100 6.9100 7.0941 7.0941 7.2030 7.2030 7.4432 7.4432 7.6447 7.6447 7.6933 7.6933 7.7617 7.7617 8.4910 8.4910 9.1263 9.1264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0725 0.0725 0.0105 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3576-0.3880 ( 17917 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.4830 -20.4830 -20.1357 -20.1357 -19.9982 -19.9982 -19.8820 -19.8820 -19.8736 -19.8736 -19.8399 -19.8399 -19.8141 -19.8141 -19.6903 -19.6903 -19.6575 -19.6575 -19.2851 -19.2851 -19.1136 -19.1136 -18.3925 -18.3925 -18.2222 -18.2222 -18.0971 -18.0971 -3.5569 -3.5569 -3.3070 -3.3070 -3.2009 -3.2009 -3.1197 -3.1197 -2.7401 -2.7401 -2.6660 -2.6660 -2.3958 -2.3958 -2.2379 -2.2379 -2.1103 -2.1103 -2.0347 -2.0347 -1.9786 -1.9786 -1.8450 -1.8450 -1.8137 -1.8137 -1.7551 -1.7551 -1.5654 -1.5654 -1.3670 -1.3670 -1.1913 -1.1913 -1.1130 -1.1130 -0.9783 -0.9783 -0.8709 -0.8709 -0.8243 -0.8243 -0.7388 -0.7388 -0.7226 -0.7226 -0.6583 -0.6583 -0.5952 -0.5952 -0.5418 -0.5418 -0.4992 -0.4992 -0.4060 -0.4060 -0.3585 -0.3585 -0.2395 -0.2395 -0.1744 -0.1744 -0.1445 -0.1445 0.0340 0.0340 6.2512 6.2512 6.2851 6.2851 6.4110 6.4110 6.7567 6.7567 7.1736 7.1736 7.3283 7.3283 7.4179 7.4179 7.6684 7.6684 7.7751 7.7751 7.8738 7.8738 8.5532 8.5532 9.0568 9.0568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3581 0.3581 0.0439 0.0439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4778 0.0613 ( 17869 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.5385 -20.5385 -20.0261 -20.0261 -19.9928 -19.9928 -19.9421 -19.9421 -19.8685 -19.8685 -19.8578 -19.8578 -19.7554 -19.7554 -19.6987 -19.6987 -19.6827 -19.6827 -19.2873 -19.2873 -19.1110 -19.1110 -18.3951 -18.3951 -18.2330 -18.2330 -18.0984 -18.0984 -3.4784 -3.4784 -3.1049 -3.1049 -2.9890 -2.9890 -2.9652 -2.9652 -2.8799 -2.8799 -2.7228 -2.7228 -2.6142 -2.6142 -2.4882 -2.4882 -2.2622 -2.2622 -2.1442 -2.1442 -1.9881 -1.9881 -1.9510 -1.9510 -1.8010 -1.8010 -1.6030 -1.6030 -1.5658 -1.5658 -1.2711 -1.2711 -1.1063 -1.1063 -1.0708 -1.0708 -0.9890 -0.9890 -0.8793 -0.8793 -0.8240 -0.8240 -0.7261 -0.7261 -0.6776 -0.6776 -0.6318 -0.6318 -0.5624 -0.5624 -0.5232 -0.5232 -0.4461 -0.4461 -0.4355 -0.4355 -0.3596 -0.3596 -0.2628 -0.2628 -0.2163 -0.2163 -0.1313 -0.1313 -0.0725 -0.0725 6.1847 6.1847 6.2094 6.2094 6.4074 6.4074 6.7422 6.7422 7.2404 7.2404 7.3212 7.3212 7.4192 7.4192 7.4512 7.4512 7.9200 7.9200 8.1333 8.1333 8.6658 8.6658 8.7840 8.7840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9866 0.9866 0.9229 0.9229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4778 0.2654 ( 17898 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.4919 -20.4919 -20.1104 -20.1104 -20.0127 -20.0127 -19.8833 -19.8833 -19.8611 -19.8611 -19.8497 -19.8497 -19.7814 -19.7814 -19.7177 -19.7177 -19.6578 -19.6578 -19.2850 -19.2850 -19.1119 -19.1119 -18.3956 -18.3956 -18.2335 -18.2335 -18.0984 -18.0984 -3.5265 -3.5265 -3.3063 -3.3063 -3.1891 -3.1891 -2.9816 -2.9816 -2.8010 -2.8010 -2.5684 -2.5684 -2.4575 -2.4575 -2.3262 -2.3262 -2.1600 -2.1600 -2.0606 -2.0606 -1.9593 -1.9593 -1.9230 -1.9230 -1.8472 -1.8472 -1.6753 -1.6753 -1.5526 -1.5526 -1.1660 -1.1660 -1.1217 -1.1217 -1.1121 -1.1121 -1.0009 -1.0009 -0.9460 -0.9460 -0.8218 -0.8218 -0.7765 -0.7765 -0.7178 -0.7178 -0.6641 -0.6641 -0.5811 -0.5811 -0.5418 -0.5418 -0.4652 -0.4652 -0.4101 -0.4101 -0.3606 -0.3606 -0.2667 -0.2667 -0.2239 -0.2239 -0.1565 -0.1565 -0.0757 -0.0757 6.2173 6.2173 6.2477 6.2477 6.4129 6.4129 6.8027 6.8027 7.1759 7.1759 7.3042 7.3042 7.4116 7.4116 7.4464 7.4464 7.8456 7.8456 7.8968 7.8968 8.6079 8.6079 8.9785 8.9785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8703 0.8703 0.4179 0.4179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4778-0.3469 ( 17888 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.4219 -20.4219 -20.2086 -20.2086 -20.0105 -20.0105 -19.8828 -19.8828 -19.8303 -19.8303 -19.8237 -19.8237 -19.8126 -19.8126 -19.7348 -19.7348 -19.6436 -19.6436 -19.2782 -19.2782 -19.1179 -19.1179 -18.3960 -18.3960 -18.2339 -18.2339 -18.0982 -18.0982 -3.6212 -3.6212 -3.3293 -3.3293 -3.2847 -3.2847 -2.9932 -2.9932 -2.7894 -2.7894 -2.5465 -2.5465 -2.3417 -2.3417 -2.2502 -2.2502 -2.1279 -2.1279 -2.0085 -2.0085 -1.9514 -1.9514 -1.8814 -1.8814 -1.7184 -1.7184 -1.5667 -1.5667 -1.4573 -1.4573 -1.3432 -1.3432 -1.1993 -1.1993 -1.0942 -1.0942 -1.0641 -1.0641 -0.9522 -0.9522 -0.8686 -0.8686 -0.8233 -0.8233 -0.7002 -0.7002 -0.6676 -0.6676 -0.6059 -0.6059 -0.5508 -0.5508 -0.5287 -0.5287 -0.3392 -0.3392 -0.3226 -0.3226 -0.2966 -0.2966 -0.2349 -0.2349 -0.1800 -0.1800 -0.0987 -0.0987 6.2445 6.2445 6.2940 6.2940 6.4093 6.4093 6.9598 6.9598 7.1001 7.1001 7.1628 7.1628 7.4364 7.4364 7.4756 7.4756 7.6537 7.6537 7.8681 7.8681 8.4635 8.4635 9.0930 9.0930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4771 0.4771 0.0233 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4778-0.1428 ( 17897 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.4913 -20.4913 -20.1134 -20.1134 -20.0143 -20.0143 -19.8903 -19.8903 -19.8531 -19.8531 -19.8445 -19.8445 -19.7832 -19.7832 -19.7172 -19.7172 -19.6581 -19.6581 -19.2807 -19.2807 -19.1169 -19.1169 -18.3956 -18.3956 -18.2335 -18.2335 -18.0982 -18.0982 -3.4969 -3.4969 -3.2918 -3.2918 -3.1837 -3.1837 -3.1318 -3.1318 -2.6486 -2.6486 -2.5715 -2.5715 -2.3858 -2.3858 -2.3149 -2.3149 -2.2198 -2.2198 -2.1394 -2.1394 -1.9804 -1.9804 -1.9488 -1.9488 -1.8098 -1.8098 -1.6818 -1.6818 -1.5566 -1.5566 -1.2931 -1.2931 -1.1285 -1.1285 -1.0630 -1.0630 -0.9783 -0.9783 -0.8838 -0.8838 -0.8375 -0.8375 -0.7308 -0.7308 -0.7118 -0.7118 -0.6400 -0.6400 -0.5863 -0.5863 -0.5159 -0.5159 -0.4767 -0.4767 -0.4097 -0.4097 -0.3771 -0.3771 -0.2855 -0.2855 -0.2104 -0.2104 -0.1664 -0.1664 -0.0820 -0.0820 6.2125 6.2125 6.2466 6.2466 6.4087 6.4087 6.8397 6.8397 7.1352 7.1352 7.2918 7.2918 7.4274 7.4274 7.4561 7.4561 7.8446 7.8446 7.9104 7.9104 8.5698 8.5698 8.9729 8.9729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9053 0.9053 0.4387 0.4387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.2690-0.0000 ( 17896 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.5450 -20.5450 -20.0212 -20.0212 -19.9921 -19.9921 -19.9511 -19.9511 -19.8658 -19.8658 -19.8538 -19.8538 -19.7534 -19.7534 -19.7004 -19.7004 -19.6830 -19.6830 -19.2760 -19.2760 -19.1185 -19.1185 -18.3951 -18.3951 -18.2332 -18.2332 -18.0979 -18.0979 -3.4680 -3.4680 -3.0544 -3.0544 -3.0121 -3.0121 -2.9843 -2.9843 -2.8811 -2.8811 -2.6937 -2.6937 -2.5766 -2.5766 -2.4674 -2.4674 -2.3451 -2.3451 -2.3200 -2.3200 -2.1357 -2.1357 -1.9103 -1.9103 -1.8196 -1.8196 -1.5967 -1.5967 -1.5425 -1.5425 -1.3647 -1.3647 -1.0981 -1.0981 -1.0073 -1.0073 -0.9877 -0.9877 -0.8031 -0.8031 -0.7384 -0.7384 -0.7170 -0.7170 -0.6640 -0.6640 -0.5456 -0.5456 -0.5363 -0.5363 -0.5284 -0.5284 -0.4879 -0.4879 -0.4356 -0.4356 -0.3467 -0.3467 -0.2367 -0.2367 -0.1462 -0.1462 -0.1167 -0.1167 -0.0690 -0.0690 6.1492 6.1492 6.2025 6.2025 6.2986 6.2986 6.8160 6.8160 7.2453 7.2453 7.3642 7.3642 7.3967 7.3967 7.4743 7.4743 7.8751 7.8751 8.1221 8.1221 8.5246 8.5246 8.7206 8.7206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9521 0.9521 0.0168 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.2690 0.2041 ( 17916 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.4969 -20.4969 -20.1179 -20.1179 -20.0103 -20.0103 -19.8891 -19.8891 -19.8523 -19.8523 -19.8427 -19.8427 -19.7811 -19.7811 -19.7188 -19.7188 -19.6584 -19.6584 -19.2805 -19.2805 -19.1139 -19.1139 -18.3957 -18.3957 -18.2336 -18.2336 -18.0981 -18.0981 -3.4951 -3.4951 -3.2898 -3.2898 -3.1811 -3.1811 -3.0373 -3.0373 -2.7729 -2.7729 -2.5605 -2.5605 -2.4283 -2.4283 -2.3576 -2.3576 -2.2819 -2.2819 -2.1426 -2.1426 -2.0519 -2.0519 -1.9613 -1.9613 -1.7748 -1.7748 -1.7150 -1.7150 -1.5510 -1.5510 -1.3227 -1.3227 -1.1243 -1.1243 -1.0598 -1.0598 -0.9735 -0.9735 -0.8288 -0.8288 -0.7900 -0.7900 -0.7324 -0.7324 -0.6353 -0.6353 -0.6146 -0.6146 -0.5621 -0.5621 -0.5190 -0.5190 -0.4611 -0.4611 -0.4150 -0.4150 -0.3940 -0.3940 -0.2202 -0.2202 -0.1718 -0.1718 -0.1402 -0.1402 -0.0702 -0.0702 6.1776 6.1776 6.2427 6.2427 6.2823 6.2823 6.8925 6.8925 7.2181 7.2181 7.3106 7.3106 7.4010 7.4010 7.4635 7.4635 7.8432 7.8432 7.8894 7.8894 8.5655 8.5655 8.7376 8.7376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9920 0.9920 0.5096 0.5096 0.0536 0.0536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.2690-0.4082 ( 17906 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.4234 -20.4234 -20.2201 -20.2201 -20.0077 -20.0077 -19.8793 -19.8793 -19.8270 -19.8270 -19.8192 -19.8192 -19.8109 -19.8109 -19.7375 -19.7375 -19.6439 -19.6439 -19.2848 -19.2848 -19.1096 -19.1096 -18.3962 -18.3962 -18.2341 -18.2341 -18.0983 -18.0983 -3.6110 -3.6110 -3.3428 -3.3428 -3.1830 -3.1830 -2.9838 -2.9838 -2.9100 -2.9100 -2.5590 -2.5590 -2.4179 -2.4179 -2.2261 -2.2261 -2.1985 -2.1985 -2.0349 -2.0349 -2.0012 -2.0012 -1.8764 -1.8764 -1.7638 -1.7638 -1.5742 -1.5742 -1.4312 -1.4312 -1.3123 -1.3123 -1.2849 -1.2849 -1.1176 -1.1176 -1.0031 -1.0031 -0.9520 -0.9520 -0.8884 -0.8884 -0.7095 -0.7095 -0.6533 -0.6533 -0.6173 -0.6173 -0.5808 -0.5808 -0.5356 -0.5356 -0.5117 -0.5117 -0.3584 -0.3584 -0.2962 -0.2962 -0.2828 -0.2828 -0.1902 -0.1902 -0.1377 -0.1377 -0.0893 -0.0893 6.2106 6.2106 6.2525 6.2525 6.2985 6.2985 7.0316 7.0316 7.1439 7.1439 7.2253 7.2253 7.4305 7.4305 7.4628 7.4628 7.6463 7.6463 7.8982 7.8982 8.3782 8.3782 8.9710 8.9710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9166 0.9166 0.3364 0.3364 0.0169 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.2690-0.2041 ( 17916 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.4969 -20.4969 -20.1179 -20.1179 -20.0103 -20.0103 -19.8891 -19.8891 -19.8523 -19.8523 -19.8427 -19.8427 -19.7811 -19.7811 -19.7188 -19.7188 -19.6584 -19.6584 -19.2805 -19.2805 -19.1139 -19.1139 -18.3957 -18.3957 -18.2336 -18.2336 -18.0981 -18.0981 -3.4951 -3.4951 -3.2898 -3.2898 -3.1811 -3.1811 -3.0373 -3.0373 -2.7729 -2.7729 -2.5605 -2.5605 -2.4283 -2.4283 -2.3576 -2.3576 -2.2819 -2.2819 -2.1426 -2.1426 -2.0519 -2.0519 -1.9613 -1.9613 -1.7748 -1.7748 -1.7150 -1.7150 -1.5510 -1.5510 -1.3227 -1.3227 -1.1243 -1.1243 -1.0598 -1.0598 -0.9735 -0.9735 -0.8288 -0.8288 -0.7900 -0.7900 -0.7324 -0.7324 -0.6353 -0.6353 -0.6146 -0.6146 -0.5621 -0.5621 -0.5190 -0.5190 -0.4611 -0.4611 -0.4150 -0.4150 -0.3940 -0.3940 -0.2202 -0.2202 -0.1718 -0.1718 -0.1402 -0.1402 -0.0702 -0.0702 6.1776 6.1776 6.2427 6.2427 6.2823 6.2823 6.8925 6.8925 7.2181 7.2181 7.3106 7.3106 7.4010 7.4010 7.4635 7.4635 7.8432 7.8432 7.8894 7.8894 8.5655 8.5655 8.7375 8.7376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9920 0.9920 0.5097 0.5097 0.0535 0.0535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1203-0.1226 ( 17905 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.5417 -20.5417 -20.0267 -20.0267 -19.9937 -19.9937 -19.9284 -19.9284 -19.8787 -19.8787 -19.8633 -19.8633 -19.7526 -19.7526 -19.6992 -19.6992 -19.6829 -19.6829 -19.2742 -19.2742 -19.1198 -19.1198 -18.3951 -18.3951 -18.2331 -18.2331 -18.0978 -18.0978 -3.4948 -3.4948 -3.0473 -3.0473 -2.9902 -2.9902 -2.9287 -2.9287 -2.8768 -2.8768 -2.7173 -2.7173 -2.7024 -2.7024 -2.5637 -2.5637 -2.3004 -2.3004 -2.1656 -2.1656 -2.0264 -2.0264 -1.8452 -1.8452 -1.8152 -1.8152 -1.6138 -1.6138 -1.5676 -1.5676 -1.3222 -1.3222 -1.1102 -1.1102 -1.0454 -1.0454 -0.9318 -0.9318 -0.8892 -0.8892 -0.8379 -0.8379 -0.7471 -0.7471 -0.6838 -0.6838 -0.6060 -0.6060 -0.5534 -0.5534 -0.4853 -0.4853 -0.4498 -0.4498 -0.4057 -0.4057 -0.3696 -0.3696 -0.2424 -0.2424 -0.1772 -0.1772 -0.1124 -0.1124 -0.0583 -0.0583 6.1537 6.1537 6.2031 6.2031 6.4074 6.4074 6.6971 6.6971 7.2462 7.2462 7.3190 7.3190 7.4416 7.4416 7.4800 7.4800 7.9104 7.9104 8.1269 8.1269 8.6570 8.6570 8.7769 8.7769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9986 0.9501 0.9501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1203 0.0815 ( 17894 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.4963 -20.4963 -20.1098 -20.1098 -20.0175 -20.0175 -19.8853 -19.8853 -19.8536 -19.8536 -19.8469 -19.8469 -19.7802 -19.7802 -19.7180 -19.7180 -19.6581 -19.6581 -19.2824 -19.2824 -19.1143 -19.1143 -18.3956 -18.3956 -18.2336 -18.2336 -18.0981 -18.0981 -3.5234 -3.5234 -3.2902 -3.2902 -3.1865 -3.1865 -2.9954 -2.9954 -2.7239 -2.7239 -2.6378 -2.6378 -2.4557 -2.4557 -2.3271 -2.3271 -2.2513 -2.2513 -2.1489 -2.1489 -1.9939 -1.9939 -1.8682 -1.8682 -1.8374 -1.8374 -1.6922 -1.6922 -1.5386 -1.5386 -1.3600 -1.3600 -1.0768 -1.0768 -1.0402 -1.0402 -0.9255 -0.9255 -0.8914 -0.8914 -0.8454 -0.8454 -0.7412 -0.7412 -0.7154 -0.7154 -0.6644 -0.6644 -0.5783 -0.5783 -0.4806 -0.4806 -0.4528 -0.4528 -0.4187 -0.4187 -0.3383 -0.3383 -0.2924 -0.2924 -0.1725 -0.1725 -0.1257 -0.1257 -0.0868 -0.0868 6.1817 6.1817 6.2458 6.2458 6.3977 6.3977 6.8080 6.8080 7.1209 7.1209 7.3134 7.3134 7.4219 7.4219 7.5035 7.5035 7.8441 7.8441 7.8989 7.8989 8.5908 8.5908 8.8700 8.8701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9892 0.9892 0.4531 0.4531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1203-0.5308 ( 17904 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.4243 -20.4243 -20.2135 -20.2135 -20.0132 -20.0132 -19.8775 -19.8775 -19.8286 -19.8286 -19.8209 -19.8209 -19.8108 -19.8108 -19.7358 -19.7358 -19.6438 -19.6438 -19.2791 -19.2791 -19.1170 -19.1170 -18.3961 -18.3961 -18.2341 -18.2341 -18.0980 -18.0980 -3.6163 -3.6163 -3.3343 -3.3343 -3.1885 -3.1885 -3.1020 -3.1020 -2.7389 -2.7389 -2.5936 -2.5936 -2.3891 -2.3891 -2.2363 -2.2363 -2.2037 -2.2037 -1.9698 -1.9698 -1.9099 -1.9099 -1.8820 -1.8820 -1.8421 -1.8421 -1.5678 -1.5678 -1.4371 -1.4371 -1.3386 -1.3386 -1.2962 -1.2962 -1.1220 -1.1220 -1.0305 -1.0305 -0.9373 -0.9373 -0.8513 -0.8513 -0.7260 -0.7260 -0.6848 -0.6848 -0.6248 -0.6248 -0.6046 -0.6046 -0.5749 -0.5749 -0.4562 -0.4562 -0.3457 -0.3457 -0.3182 -0.3182 -0.3072 -0.3072 -0.1823 -0.1823 -0.1629 -0.1629 -0.0978 -0.0978 6.1949 6.1949 6.2941 6.2941 6.3978 6.3978 6.9171 6.9171 7.0952 7.0952 7.2039 7.2039 7.4386 7.4386 7.5179 7.5179 7.6484 7.6484 7.8991 7.8991 8.3963 8.3963 9.0060 9.0060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9722 0.9722 0.0233 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1203-0.3267 ( 17896 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.4929 -20.4929 -20.1235 -20.1235 -20.0014 -20.0014 -19.8839 -19.8839 -19.8601 -19.8601 -19.8534 -19.8534 -19.7784 -19.7784 -19.7174 -19.7174 -19.6586 -19.6586 -19.2706 -19.2706 -19.1228 -19.1228 -18.3956 -18.3956 -18.2336 -18.2336 -18.0977 -18.0977 -3.4953 -3.4953 -3.3083 -3.3083 -3.1803 -3.1803 -3.0373 -3.0373 -2.7712 -2.7712 -2.5767 -2.5767 -2.5057 -2.5057 -2.3446 -2.3446 -2.1671 -2.1671 -2.0839 -2.0839 -1.9472 -1.9472 -1.9081 -1.9081 -1.8675 -1.8675 -1.6878 -1.6878 -1.5629 -1.5629 -1.2469 -1.2469 -1.2069 -1.2069 -1.1074 -1.1074 -1.0161 -1.0161 -0.8794 -0.8794 -0.8160 -0.8160 -0.7194 -0.7194 -0.6765 -0.6765 -0.6301 -0.6301 -0.5365 -0.5365 -0.4997 -0.4997 -0.4632 -0.4632 -0.4303 -0.4303 -0.3427 -0.3427 -0.2727 -0.2727 -0.1897 -0.1897 -0.1261 -0.1261 -0.0753 -0.0753 6.1647 6.1647 6.2454 6.2454 6.4108 6.4108 6.7604 6.7604 7.1887 7.1887 7.3213 7.3213 7.4317 7.4317 7.4692 7.4692 7.8428 7.8428 7.9136 7.9136 8.5513 8.5513 8.9412 8.9413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.4604 0.4604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0886-0.1839 ( 17876 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.5399 -20.5399 -20.0285 -20.0285 -19.9823 -19.9823 -19.9070 -19.9070 -19.8815 -19.8815 -19.8741 -19.8741 -19.8074 -19.8074 -19.7055 -19.7055 -19.6488 -19.6488 -19.2770 -19.2770 -19.1192 -19.1192 -18.3922 -18.3922 -18.2219 -18.2219 -18.0968 -18.0968 -3.4953 -3.4953 -3.2724 -3.2724 -2.9538 -2.9538 -2.9032 -2.9032 -2.8371 -2.8371 -2.7996 -2.7996 -2.5599 -2.5599 -2.5104 -2.5104 -2.3659 -2.3659 -2.1039 -2.1039 -1.9250 -1.9250 -1.8451 -1.8451 -1.6905 -1.6905 -1.6704 -1.6704 -1.5721 -1.5721 -1.3366 -1.3366 -1.2409 -1.2409 -1.1351 -1.1351 -0.9892 -0.9892 -0.8619 -0.8619 -0.8329 -0.8329 -0.7535 -0.7535 -0.6926 -0.6926 -0.6016 -0.6016 -0.5851 -0.5851 -0.4893 -0.4893 -0.4412 -0.4412 -0.4068 -0.4068 -0.3364 -0.3364 -0.2366 -0.2366 -0.1765 -0.1765 -0.1195 -0.1195 0.0176 0.0176 6.2468 6.2468 6.2712 6.2712 6.4265 6.4265 6.6626 6.6626 7.2241 7.2241 7.3143 7.3143 7.4551 7.4551 7.6917 7.6917 7.7862 7.7862 8.0892 8.0892 8.7076 8.7076 8.8629 8.8629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4340 0.4340 0.1131 0.1131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0886 0.0202 ( 17888 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.4896 -20.4896 -20.1108 -20.1108 -20.0064 -20.0064 -19.8868 -19.8868 -19.8732 -19.8732 -19.8540 -19.8540 -19.8087 -19.8087 -19.6916 -19.6916 -19.6564 -19.6564 -19.2737 -19.2737 -19.1223 -19.1223 -18.3924 -18.3924 -18.2221 -18.2221 -18.0968 -18.0968 -3.6462 -3.6462 -3.2786 -3.2786 -3.1214 -3.1214 -2.9824 -2.9824 -2.8882 -2.8882 -2.6337 -2.6337 -2.4450 -2.4450 -2.2725 -2.2725 -2.1717 -2.1717 -2.0624 -2.0624 -1.9508 -1.9508 -1.8897 -1.8897 -1.7778 -1.7778 -1.6682 -1.6682 -1.5203 -1.5203 -1.3171 -1.3171 -1.1949 -1.1949 -1.0163 -1.0163 -0.9827 -0.9827 -0.8782 -0.8782 -0.8183 -0.8183 -0.8055 -0.8055 -0.7487 -0.7487 -0.6768 -0.6768 -0.6396 -0.6396 -0.5516 -0.5516 -0.4698 -0.4698 -0.4111 -0.4111 -0.3669 -0.3669 -0.2537 -0.2537 -0.1817 -0.1817 -0.1338 -0.1338 0.0343 0.0343 6.2719 6.2719 6.2908 6.2908 6.4204 6.4204 6.7714 6.7714 7.1143 7.1143 7.3263 7.3263 7.4248 7.4248 7.6917 7.6917 7.7181 7.7181 7.8826 7.8826 8.6472 8.6472 8.9248 8.9248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1084 0.1084 0.0294 0.0294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0886-0.5921 ( 17899 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.3943 -20.3943 -20.2448 -20.2448 -20.0067 -20.0067 -19.8816 -19.8816 -19.8661 -19.8661 -19.8449 -19.8449 -19.7929 -19.7929 -19.6787 -19.6787 -19.6667 -19.6667 -19.2821 -19.2821 -19.1164 -19.1164 -18.3928 -18.3928 -18.2224 -18.2224 -18.0970 -18.0970 -3.6340 -3.6340 -3.4743 -3.4743 -3.2641 -3.2641 -3.0457 -3.0457 -2.6944 -2.6944 -2.6277 -2.6277 -2.2660 -2.2660 -2.1976 -2.1976 -2.0657 -2.0657 -2.0074 -2.0074 -1.9551 -1.9551 -1.9274 -1.9274 -1.7102 -1.7102 -1.6466 -1.6466 -1.3495 -1.3495 -1.3201 -1.3201 -1.2263 -1.2263 -1.1424 -1.1424 -1.0195 -1.0195 -0.9634 -0.9634 -0.8221 -0.8221 -0.8146 -0.8146 -0.7655 -0.7655 -0.7228 -0.7228 -0.6750 -0.6750 -0.5592 -0.5592 -0.5470 -0.5470 -0.3907 -0.3907 -0.2969 -0.2969 -0.2828 -0.2828 -0.1950 -0.1950 -0.1508 -0.1508 0.0444 0.0444 6.2779 6.2779 6.3050 6.3050 6.4084 6.4084 6.9100 6.9100 7.0941 7.0941 7.2030 7.2030 7.4432 7.4432 7.6447 7.6447 7.6933 7.6933 7.7617 7.7617 8.4910 8.4910 9.1264 9.1264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0725 0.0725 0.0105 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0886-0.3880 ( 17917 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.4830 -20.4830 -20.1357 -20.1357 -19.9982 -19.9982 -19.8820 -19.8820 -19.8736 -19.8736 -19.8399 -19.8399 -19.8141 -19.8141 -19.6903 -19.6903 -19.6575 -19.6575 -19.2851 -19.2851 -19.1136 -19.1136 -18.3925 -18.3925 -18.2222 -18.2222 -18.0971 -18.0971 -3.5569 -3.5569 -3.3070 -3.3070 -3.2009 -3.2009 -3.1197 -3.1197 -2.7401 -2.7401 -2.6660 -2.6660 -2.3958 -2.3958 -2.2379 -2.2379 -2.1103 -2.1103 -2.0347 -2.0347 -1.9786 -1.9786 -1.8450 -1.8450 -1.8137 -1.8137 -1.7551 -1.7551 -1.5654 -1.5654 -1.3670 -1.3670 -1.1913 -1.1913 -1.1130 -1.1130 -0.9783 -0.9783 -0.8709 -0.8709 -0.8243 -0.8243 -0.7388 -0.7388 -0.7226 -0.7226 -0.6583 -0.6583 -0.5952 -0.5952 -0.5418 -0.5418 -0.4992 -0.4992 -0.4060 -0.4060 -0.3585 -0.3585 -0.2395 -0.2395 -0.1744 -0.1744 -0.1445 -0.1445 0.0340 0.0340 6.2511 6.2511 6.2851 6.2851 6.4110 6.4110 6.7567 6.7567 7.1736 7.1736 7.3283 7.3283 7.4179 7.4179 7.6684 7.6684 7.7751 7.7751 7.8738 7.8738 8.5532 8.5532 9.0568 9.0568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3583 0.3583 0.0439 0.0439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2974-0.2452 ( 17885 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.5362 -20.5362 -20.0227 -20.0227 -19.9725 -19.9725 -19.9119 -19.9119 -19.8905 -19.8905 -19.8560 -19.8560 -19.8364 -19.8364 -19.7220 -19.7220 -19.6274 -19.6274 -19.2918 -19.2918 -19.1100 -19.1100 -18.3907 -18.3907 -18.2149 -18.2149 -18.0968 -18.0968 -3.4780 -3.4780 -3.3843 -3.3843 -3.0355 -3.0355 -2.8839 -2.8839 -2.8574 -2.8574 -2.7119 -2.7119 -2.4772 -2.4772 -2.4250 -2.4250 -2.3865 -2.3865 -1.9757 -1.9757 -1.8484 -1.8484 -1.8167 -1.8167 -1.7364 -1.7364 -1.5765 -1.5765 -1.5581 -1.5581 -1.4925 -1.4925 -1.3010 -1.3010 -1.1121 -1.1121 -1.0825 -1.0825 -0.9136 -0.9136 -0.8460 -0.8460 -0.8244 -0.8244 -0.7395 -0.7395 -0.6290 -0.6290 -0.5961 -0.5961 -0.4658 -0.4658 -0.4202 -0.4202 -0.3901 -0.3901 -0.3335 -0.3335 -0.2261 -0.2261 -0.1940 -0.1940 -0.1510 -0.1510 0.0666 0.0666 6.2956 6.2956 6.3808 6.3808 6.4077 6.4077 6.7218 6.7218 7.1475 7.1475 7.3267 7.3267 7.4119 7.4119 7.7132 7.7132 7.8774 7.8774 8.0652 8.0652 8.7692 8.7692 8.9684 8.9684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0209 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2974-0.0411 ( 17878 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.4812 -20.4812 -20.1087 -20.1087 -20.0050 -20.0050 -19.8954 -19.8954 -19.8793 -19.8793 -19.8653 -19.8653 -19.8000 -19.8000 -19.7077 -19.7077 -19.6366 -19.6366 -19.2895 -19.2895 -19.1112 -19.1112 -18.3909 -18.3909 -18.2150 -18.2150 -18.0967 -18.0967 -3.6990 -3.6990 -3.3196 -3.3196 -3.0819 -3.0819 -3.0248 -3.0248 -2.9013 -2.9013 -2.5897 -2.5897 -2.3860 -2.3860 -2.2205 -2.2205 -2.1312 -2.1312 -1.9479 -1.9479 -1.9353 -1.9353 -1.9200 -1.9200 -1.7613 -1.7613 -1.6595 -1.6595 -1.4571 -1.4571 -1.3113 -1.3113 -1.2025 -1.2025 -1.1007 -1.1007 -1.0679 -1.0679 -0.9000 -0.9000 -0.8206 -0.8206 -0.8100 -0.8100 -0.7428 -0.7428 -0.7126 -0.7126 -0.6684 -0.6684 -0.5811 -0.5811 -0.5148 -0.5148 -0.4181 -0.4181 -0.3794 -0.3794 -0.2625 -0.2625 -0.1985 -0.1985 -0.1844 -0.1844 0.1024 0.1024 6.3018 6.3018 6.4050 6.4050 6.4292 6.4292 6.7795 6.7795 7.1183 7.1183 7.3085 7.3085 7.3544 7.3544 7.6212 7.6212 7.8821 7.8821 7.9016 7.9016 8.6875 8.6875 9.1431 9.1431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2974-0.6534 ( 17882 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.3704 -20.3704 -20.2587 -20.2587 -20.0003 -20.0003 -19.9009 -19.9009 -19.8820 -19.8820 -19.8568 -19.8568 -19.7737 -19.7737 -19.6882 -19.6882 -19.6513 -19.6513 -19.2829 -19.2829 -19.1169 -19.1169 -18.3911 -18.3911 -18.2150 -18.2150 -18.0965 -18.0965 -3.6626 -3.6626 -3.5983 -3.5983 -3.2159 -3.2159 -2.9871 -2.9871 -2.7897 -2.7897 -2.5318 -2.5318 -2.1783 -2.1783 -2.0660 -2.0660 -2.0502 -2.0502 -2.0132 -2.0132 -1.9964 -1.9964 -1.9361 -1.9361 -1.6783 -1.6783 -1.6102 -1.6102 -1.2807 -1.2807 -1.2637 -1.2637 -1.2279 -1.2279 -1.1016 -1.1016 -1.0491 -1.0491 -0.9781 -0.9781 -0.9099 -0.9099 -0.8462 -0.8462 -0.7758 -0.7758 -0.7426 -0.7426 -0.6903 -0.6903 -0.6821 -0.6821 -0.6530 -0.6530 -0.4028 -0.4028 -0.2889 -0.2889 -0.2785 -0.2785 -0.2548 -0.2548 -0.1902 -0.1902 0.1246 0.1246 6.3044 6.3044 6.4030 6.4030 6.4256 6.4256 6.9440 6.9440 7.1000 7.1000 7.1546 7.1546 7.3714 7.3714 7.5317 7.5317 7.7675 7.7675 7.8975 7.8975 8.6061 8.6061 9.2970 9.2970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0110 0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2974-0.4493 ( 17887 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.4768 -20.4768 -20.1255 -20.1255 -19.9983 -19.9983 -19.8969 -19.8969 -19.8833 -19.8833 -19.8518 -19.8518 -19.8020 -19.8020 -19.7075 -19.7075 -19.6367 -19.6367 -19.2853 -19.2853 -19.1157 -19.1157 -18.3909 -18.3909 -18.2150 -18.2150 -18.0966 -18.0966 -3.6328 -3.6328 -3.3837 -3.3837 -3.1339 -3.1339 -3.0908 -3.0908 -2.7900 -2.7900 -2.6039 -2.6039 -2.2899 -2.2899 -2.2381 -2.2381 -2.1013 -2.1013 -1.9548 -1.9548 -1.9145 -1.9145 -1.8929 -1.8929 -1.8308 -1.8308 -1.6884 -1.6884 -1.4464 -1.4464 -1.4408 -1.4408 -1.2534 -1.2534 -1.0497 -1.0497 -0.9946 -0.9946 -0.9323 -0.9323 -0.9050 -0.9050 -0.8447 -0.8447 -0.7214 -0.7214 -0.6534 -0.6534 -0.6400 -0.6400 -0.5857 -0.5857 -0.5285 -0.5285 -0.3797 -0.3797 -0.3691 -0.3691 -0.2391 -0.2391 -0.1972 -0.1972 -0.1752 -0.1752 0.1014 0.1014 6.2989 6.2989 6.3782 6.3782 6.4101 6.4101 6.8212 6.8212 7.1205 7.1205 7.3065 7.3065 7.3630 7.3630 7.6336 7.6336 7.8838 7.8838 7.8933 7.8933 8.6388 8.6388 9.1531 9.1532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0164 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.5379-0.0000 ( 17900 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.5349 -20.5349 -20.0216 -20.0216 -19.9802 -19.9802 -19.9354 -19.9354 -19.8765 -19.8765 -19.8578 -19.8578 -19.8106 -19.8106 -19.7051 -19.7051 -19.6491 -19.6491 -19.2851 -19.2851 -19.1154 -19.1154 -18.3921 -18.3921 -18.2217 -18.2217 -18.0975 -18.0975 -3.4561 -3.4561 -3.3178 -3.3178 -3.0585 -3.0585 -2.9491 -2.9491 -2.8396 -2.8396 -2.6029 -2.6029 -2.5943 -2.5943 -2.3881 -2.3881 -2.3619 -2.3619 -1.9984 -1.9984 -1.9254 -1.9254 -1.7997 -1.7997 -1.6991 -1.6991 -1.6853 -1.6853 -1.5316 -1.5316 -1.3840 -1.3840 -1.2538 -1.2538 -1.1112 -1.1112 -1.0738 -1.0738 -0.9040 -0.9040 -0.8552 -0.8552 -0.8365 -0.8365 -0.7305 -0.7305 -0.6353 -0.6353 -0.5390 -0.5390 -0.4619 -0.4619 -0.4386 -0.4386 -0.4266 -0.4266 -0.3442 -0.3442 -0.2429 -0.2429 -0.2346 -0.2346 -0.1505 -0.1505 0.0139 0.0139 6.2522 6.2522 6.3021 6.3021 6.4433 6.4433 6.7681 6.7681 7.1644 7.1644 7.3252 7.3252 7.3857 7.3857 7.6942 7.6942 7.7984 7.7984 8.0937 8.0937 8.7440 8.7440 8.8749 8.8749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3403 0.3403 0.0130 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.5379 0.2041 ( 17881 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.4815 -20.4815 -20.1160 -20.1160 -20.0076 -20.0076 -19.8876 -19.8876 -19.8728 -19.8728 -19.8478 -19.8478 -19.8116 -19.8116 -19.6910 -19.6910 -19.6570 -19.6570 -19.2893 -19.2893 -19.1115 -19.1115 -18.3925 -18.3925 -18.2220 -18.2220 -18.0976 -18.0976 -3.6029 -3.6029 -3.3453 -3.3453 -3.1347 -3.1347 -3.0882 -3.0882 -2.8152 -2.8152 -2.5656 -2.5656 -2.3400 -2.3400 -2.2566 -2.2566 -2.0734 -2.0734 -2.0190 -2.0190 -1.9488 -1.9488 -1.8565 -1.8565 -1.7959 -1.7959 -1.6770 -1.6770 -1.5502 -1.5502 -1.2675 -1.2675 -1.1830 -1.1830 -1.1396 -1.1396 -0.9923 -0.9923 -0.9014 -0.9014 -0.8787 -0.8787 -0.8132 -0.8132 -0.7602 -0.7602 -0.6914 -0.6914 -0.6418 -0.6418 -0.5804 -0.5804 -0.4920 -0.4920 -0.3897 -0.3897 -0.3723 -0.3723 -0.2645 -0.2645 -0.2368 -0.2368 -0.1794 -0.1794 0.0345 0.0345 6.2757 6.2757 6.3336 6.3336 6.4421 6.4421 6.8406 6.8406 7.1253 7.1253 7.2864 7.2864 7.3589 7.3589 7.6725 7.6725 7.7471 7.7471 7.8827 7.8827 8.6644 8.6644 9.0805 9.0805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0843 0.0843 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.5379-0.4082 ( 17870 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.3901 -20.3901 -20.2381 -20.2381 -20.0065 -20.0065 -19.8782 -19.8782 -19.8709 -19.8709 -19.8518 -19.8518 -19.7931 -19.7931 -19.6793 -19.6793 -19.6665 -19.6665 -19.2933 -19.2933 -19.1077 -19.1077 -18.3928 -18.3928 -18.2222 -18.2222 -18.0978 -18.0978 -3.6329 -3.6329 -3.5266 -3.5266 -3.2606 -3.2606 -2.9118 -2.9118 -2.8959 -2.8959 -2.4978 -2.4978 -2.2179 -2.2179 -2.1029 -2.1029 -2.0698 -2.0698 -1.9781 -1.9781 -1.9464 -1.9464 -1.9187 -1.9187 -1.6544 -1.6544 -1.6304 -1.6304 -1.3692 -1.3692 -1.2247 -1.2247 -1.1710 -1.1710 -1.1462 -1.1462 -1.0925 -1.0925 -0.9575 -0.9575 -0.9032 -0.9032 -0.8419 -0.8419 -0.8152 -0.8152 -0.7351 -0.7351 -0.6812 -0.6812 -0.6351 -0.6351 -0.6160 -0.6160 -0.3778 -0.3778 -0.2917 -0.2917 -0.2819 -0.2819 -0.2668 -0.2668 -0.2141 -0.2141 0.0447 0.0447 6.2987 6.2987 6.3659 6.3659 6.4408 6.4408 6.9856 6.9856 7.1003 7.1003 7.1191 7.1191 7.3732 7.3732 7.6330 7.6330 7.6827 7.6827 7.7647 7.7647 8.5966 8.5966 9.2295 9.2295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0167 0.0167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5379-0.2041 ( 17881 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.4815 -20.4815 -20.1160 -20.1160 -20.0076 -20.0076 -19.8876 -19.8876 -19.8728 -19.8728 -19.8478 -19.8478 -19.8116 -19.8116 -19.6910 -19.6910 -19.6570 -19.6570 -19.2893 -19.2893 -19.1115 -19.1115 -18.3925 -18.3925 -18.2220 -18.2220 -18.0976 -18.0976 -3.6029 -3.6029 -3.3453 -3.3453 -3.1347 -3.1347 -3.0882 -3.0882 -2.8152 -2.8152 -2.5656 -2.5656 -2.3400 -2.3400 -2.2566 -2.2566 -2.0734 -2.0734 -2.0190 -2.0190 -1.9488 -1.9488 -1.8565 -1.8565 -1.7960 -1.7960 -1.6770 -1.6770 -1.5502 -1.5502 -1.2675 -1.2675 -1.1830 -1.1830 -1.1396 -1.1396 -0.9923 -0.9923 -0.9014 -0.9014 -0.8787 -0.8787 -0.8132 -0.8132 -0.7602 -0.7602 -0.6914 -0.6914 -0.6418 -0.6418 -0.5804 -0.5804 -0.4920 -0.4920 -0.3896 -0.3896 -0.3723 -0.3723 -0.2645 -0.2645 -0.2368 -0.2368 -0.1794 -0.1794 0.0345 0.0345 6.2757 6.2757 6.3336 6.3336 6.4421 6.4421 6.8406 6.8406 7.1253 7.1253 7.2864 7.2864 7.3589 7.3589 7.6725 7.6725 7.7471 7.7471 7.8827 7.8827 8.6644 8.6644 9.0805 9.0805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0843 0.0843 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3291-0.0613 ( 17869 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.5385 -20.5385 -20.0261 -20.0261 -19.9928 -19.9928 -19.9421 -19.9421 -19.8685 -19.8685 -19.8578 -19.8578 -19.7554 -19.7554 -19.6987 -19.6987 -19.6827 -19.6827 -19.2873 -19.2873 -19.1110 -19.1110 -18.3951 -18.3951 -18.2330 -18.2330 -18.0984 -18.0984 -3.4784 -3.4784 -3.1049 -3.1049 -2.9890 -2.9890 -2.9652 -2.9652 -2.8799 -2.8799 -2.7228 -2.7228 -2.6142 -2.6142 -2.4882 -2.4882 -2.2622 -2.2622 -2.1442 -2.1442 -1.9881 -1.9881 -1.9510 -1.9510 -1.8010 -1.8010 -1.6030 -1.6030 -1.5658 -1.5658 -1.2711 -1.2711 -1.1063 -1.1063 -1.0708 -1.0708 -0.9890 -0.9890 -0.8793 -0.8793 -0.8240 -0.8240 -0.7261 -0.7261 -0.6776 -0.6776 -0.6318 -0.6318 -0.5624 -0.5624 -0.5232 -0.5232 -0.4461 -0.4461 -0.4355 -0.4355 -0.3596 -0.3596 -0.2628 -0.2628 -0.2163 -0.2163 -0.1313 -0.1313 -0.0725 -0.0725 6.1847 6.1847 6.2094 6.2094 6.4074 6.4074 6.7422 6.7422 7.2404 7.2404 7.3212 7.3212 7.4192 7.4192 7.4512 7.4512 7.9200 7.9200 8.1333 8.1333 8.6658 8.6658 8.7840 8.7840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9867 0.9867 0.9229 0.9229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3291 0.1428 ( 17897 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.4913 -20.4913 -20.1134 -20.1134 -20.0143 -20.0143 -19.8903 -19.8903 -19.8531 -19.8531 -19.8445 -19.8445 -19.7832 -19.7832 -19.7172 -19.7172 -19.6581 -19.6581 -19.2807 -19.2807 -19.1169 -19.1169 -18.3956 -18.3956 -18.2335 -18.2335 -18.0982 -18.0982 -3.4969 -3.4969 -3.2918 -3.2918 -3.1837 -3.1837 -3.1318 -3.1318 -2.6486 -2.6486 -2.5715 -2.5715 -2.3858 -2.3858 -2.3149 -2.3149 -2.2198 -2.2198 -2.1394 -2.1394 -1.9803 -1.9803 -1.9488 -1.9488 -1.8098 -1.8098 -1.6818 -1.6818 -1.5566 -1.5566 -1.2931 -1.2931 -1.1285 -1.1285 -1.0630 -1.0630 -0.9783 -0.9783 -0.8838 -0.8838 -0.8375 -0.8375 -0.7308 -0.7308 -0.7118 -0.7118 -0.6400 -0.6400 -0.5863 -0.5863 -0.5159 -0.5159 -0.4767 -0.4767 -0.4097 -0.4097 -0.3771 -0.3771 -0.2855 -0.2855 -0.2104 -0.2104 -0.1664 -0.1664 -0.0820 -0.0820 6.2125 6.2125 6.2466 6.2466 6.4087 6.4087 6.8397 6.8397 7.1352 7.1352 7.2918 7.2918 7.4273 7.4273 7.4561 7.4561 7.8446 7.8446 7.9104 7.9104 8.5698 8.5698 8.9729 8.9729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9054 0.9054 0.4387 0.4387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3291-0.4695 ( 17888 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.4219 -20.4219 -20.2086 -20.2086 -20.0105 -20.0105 -19.8828 -19.8828 -19.8303 -19.8303 -19.8237 -19.8237 -19.8126 -19.8126 -19.7348 -19.7348 -19.6436 -19.6436 -19.2782 -19.2782 -19.1179 -19.1179 -18.3960 -18.3960 -18.2339 -18.2339 -18.0982 -18.0982 -3.6212 -3.6212 -3.3293 -3.3293 -3.2847 -3.2847 -2.9932 -2.9932 -2.7894 -2.7894 -2.5465 -2.5465 -2.3417 -2.3417 -2.2502 -2.2502 -2.1279 -2.1279 -2.0085 -2.0085 -1.9514 -1.9514 -1.8814 -1.8814 -1.7184 -1.7184 -1.5667 -1.5667 -1.4573 -1.4573 -1.3432 -1.3432 -1.1993 -1.1993 -1.0942 -1.0942 -1.0641 -1.0641 -0.9522 -0.9522 -0.8686 -0.8686 -0.8233 -0.8233 -0.7002 -0.7002 -0.6676 -0.6676 -0.6059 -0.6059 -0.5508 -0.5508 -0.5287 -0.5287 -0.3392 -0.3392 -0.3226 -0.3226 -0.2966 -0.2966 -0.2349 -0.2349 -0.1800 -0.1800 -0.0987 -0.0987 6.2445 6.2445 6.2940 6.2940 6.4093 6.4093 6.9598 6.9598 7.1001 7.1001 7.1628 7.1628 7.4364 7.4364 7.4756 7.4756 7.6537 7.6537 7.8681 7.8681 8.4635 8.4635 9.0929 9.0930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4773 0.4773 0.0233 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3291-0.2654 ( 17898 PWs) bands (ev): -52.3791 -52.3791 -46.3896 -46.3896 -29.1304 -29.1304 -28.5184 -28.5184 -28.4347 -28.4347 -20.4919 -20.4919 -20.1104 -20.1104 -20.0127 -20.0127 -19.8833 -19.8833 -19.8611 -19.8611 -19.8497 -19.8497 -19.7814 -19.7814 -19.7177 -19.7177 -19.6578 -19.6578 -19.2850 -19.2850 -19.1119 -19.1119 -18.3956 -18.3956 -18.2335 -18.2335 -18.0984 -18.0984 -3.5265 -3.5265 -3.3063 -3.3063 -3.1891 -3.1891 -2.9816 -2.9816 -2.8010 -2.8010 -2.5684 -2.5684 -2.4575 -2.4575 -2.3262 -2.3262 -2.1600 -2.1600 -2.0606 -2.0606 -1.9593 -1.9593 -1.9230 -1.9230 -1.8472 -1.8472 -1.6753 -1.6753 -1.5526 -1.5526 -1.1660 -1.1660 -1.1217 -1.1217 -1.1121 -1.1121 -1.0009 -1.0009 -0.9460 -0.9460 -0.8218 -0.8218 -0.7765 -0.7765 -0.7178 -0.7178 -0.6641 -0.6641 -0.5811 -0.5811 -0.5418 -0.5418 -0.4652 -0.4652 -0.4101 -0.4101 -0.3606 -0.3606 -0.2667 -0.2667 -0.2239 -0.2239 -0.1565 -0.1565 -0.0757 -0.0757 6.2173 6.2173 6.2477 6.2477 6.4129 6.4129 6.8027 6.8027 7.1759 7.1759 7.3042 7.3042 7.4116 7.4116 7.4464 7.4464 7.8456 7.8456 7.8968 7.8968 8.6079 8.6079 8.9785 8.9785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8704 0.8704 0.4179 0.4179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.2432 ev ! total energy = -769.67559280 Ry Harris-Foulkes estimate = -769.67559280 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -473.28844259 Ry hartree contribution = 289.76995101 Ry xc contribution = -148.13875367 Ry ewald contribution = -438.01716900 Ry smearing contrib. (-TS) = -0.00117855 Ry convergence has been achieved in 16 iterations Writing output data file NaZr2TiF11.save init_run : 12.26s CPU 12.51s WALL ( 1 calls) electrons : 607.96s CPU 620.96s WALL ( 1 calls) Called by init_run: wfcinit : 11.95s CPU 12.13s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 527.49s CPU 539.65s WALL ( 16 calls) sum_band : 79.67s CPU 80.48s WALL ( 16 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.12s CPU 0.13s WALL ( 17 calls) newd : 0.41s CPU 0.41s WALL ( 17 calls) mix_rho : 0.15s CPU 0.14s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.95s CPU 1.10s WALL ( 1683 calls) cegterg : 517.40s CPU 528.47s WALL ( 816 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.40s WALL ( 816 calls) addusdens : 0.18s CPU 0.18s WALL ( 16 calls) Called by *egterg: h_psi : 364.44s CPU 369.51s WALL ( 3270 calls) s_psi : 10.48s CPU 10.56s WALL ( 3270 calls) g_psi : 0.48s CPU 0.46s WALL ( 2403 calls) cdiaghg : 98.40s CPU 98.87s WALL ( 3219 calls) cegterg:over : 19.76s CPU 19.64s WALL ( 2403 calls) cegterg:upda : 15.26s CPU 15.20s WALL ( 2403 calls) cegterg:last : 8.00s CPU 7.97s WALL ( 816 calls) cdiaghg:chol : 3.78s CPU 4.04s WALL ( 3219 calls) cdiaghg:inve : 2.97s CPU 2.95s WALL ( 3219 calls) cdiaghg:para : 6.85s CPU 6.86s WALL ( 6438 calls) Called by h_psi: h_psi:vloc : 333.04s CPU 337.61s WALL ( 3270 calls) h_psi:vnl : 30.76s CPU 31.26s WALL ( 3270 calls) add_vuspsi : 13.12s CPU 13.73s WALL ( 3270 calls) General routines calbec : 24.46s CPU 24.37s WALL ( 4086 calls) fft : 0.32s CPU 0.35s WALL ( 511 calls) ffts : 0.09s CPU 0.09s WALL ( 132 calls) fftw : 387.12s CPU 392.32s WALL ( 1199648 calls) interpolate : 0.16s CPU 0.18s WALL ( 132 calls) Parallel routines fft_scatter : 218.92s CPU 220.95s WALL ( 1200291 calls) PWSCF : 10m45.23s CPU 11m 3.01s WALL This run was terminated on: 16: 8:46 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=