Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23: 3 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file B.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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 44 12 2990 1434 219 Max 72 45 13 2995 1460 224 Sum 2571 1589 447 107697 52079 7955 bravais-lattice index = 14 lattice parameter (alat) = 9.9475 a.u. unit-cell volume = 1088.2064 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 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)= 9.947518 celldm(2)= 1.008359 celldm(3)= 1.236512 celldm(4)= -0.284685 celldm(5)= -0.327383 celldm(6)= -0.092023 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.092792 1.004080 0.000000 ) a(3) = ( -0.404813 -0.390927 1.101029 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.092415 0.400480 ) b(2) = ( 0.000000 0.995937 0.353613 ) b(3) = ( 0.000000 0.000000 0.908241 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) F 7.00 18.99840 F( 1.00) B 3.00 10.81100 B( 1.00) N 5.00 14.00670 N( 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 0.2270603), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4541206), wk = 0.0100000 k( 4) = ( 0.0000000 0.1991873 0.0707226), wk = 0.0200000 k( 5) = ( 0.0000000 0.1991873 0.2977829), wk = 0.0200000 k( 6) = ( 0.0000000 0.1991873 -0.3833980), wk = 0.0200000 k( 7) = ( 0.0000000 0.1991873 -0.1563377), wk = 0.0200000 k( 8) = ( 0.0000000 0.3983746 0.1414453), wk = 0.0200000 k( 9) = ( 0.0000000 0.3983746 0.3685056), wk = 0.0200000 k( 10) = ( 0.0000000 0.3983746 -0.3126754), wk = 0.0200000 k( 11) = ( 0.0000000 0.3983746 -0.0856150), wk = 0.0200000 k( 12) = ( 0.2000000 0.0184830 0.0800960), wk = 0.0200000 k( 13) = ( 0.2000000 0.0184830 0.3071564), wk = 0.0200000 k( 14) = ( 0.2000000 0.0184830 -0.3740246), wk = 0.0200000 k( 15) = ( 0.2000000 0.0184830 -0.1469643), wk = 0.0200000 k( 16) = ( 0.2000000 0.2176703 0.1508187), wk = 0.0200000 k( 17) = ( 0.2000000 0.2176703 0.3778790), wk = 0.0200000 k( 18) = ( 0.2000000 0.2176703 -0.3033019), wk = 0.0200000 k( 19) = ( 0.2000000 0.2176703 -0.0762416), wk = 0.0200000 k( 20) = ( 0.2000000 0.4168576 0.2215413), wk = 0.0200000 k( 21) = ( 0.2000000 0.4168576 0.4486016), wk = 0.0200000 k( 22) = ( 0.2000000 0.4168576 -0.2325793), wk = 0.0200000 k( 23) = ( 0.2000000 0.4168576 -0.0055190), wk = 0.0200000 k( 24) = ( 0.2000000 -0.3798916 -0.0613492), wk = 0.0200000 k( 25) = ( 0.2000000 -0.3798916 0.1657111), wk = 0.0200000 k( 26) = ( 0.2000000 -0.3798916 -0.5154698), wk = 0.0200000 k( 27) = ( 0.2000000 -0.3798916 -0.2884095), wk = 0.0200000 k( 28) = ( 0.2000000 -0.1807043 0.0093734), wk = 0.0200000 k( 29) = ( 0.2000000 -0.1807043 0.2364337), wk = 0.0200000 k( 30) = ( 0.2000000 -0.1807043 -0.4447472), wk = 0.0200000 k( 31) = ( 0.2000000 -0.1807043 -0.2176869), wk = 0.0200000 k( 32) = ( 0.4000000 0.0369661 0.1601921), wk = 0.0200000 k( 33) = ( 0.4000000 0.0369661 0.3872524), wk = 0.0200000 k( 34) = ( 0.4000000 0.0369661 -0.2939285), wk = 0.0200000 k( 35) = ( 0.4000000 0.0369661 -0.0668682), wk = 0.0200000 k( 36) = ( 0.4000000 0.2361534 0.2309147), wk = 0.0200000 k( 37) = ( 0.4000000 0.2361534 0.4579750), wk = 0.0200000 k( 38) = ( 0.4000000 0.2361534 -0.2232059), wk = 0.0200000 k( 39) = ( 0.4000000 0.2361534 0.0038544), wk = 0.0200000 k( 40) = ( 0.4000000 0.4353407 0.3016374), wk = 0.0200000 k( 41) = ( 0.4000000 0.4353407 0.5286977), wk = 0.0200000 k( 42) = ( 0.4000000 0.4353407 -0.1524833), wk = 0.0200000 k( 43) = ( 0.4000000 0.4353407 0.0745770), wk = 0.0200000 k( 44) = ( 0.4000000 -0.3614085 0.0187468), wk = 0.0200000 k( 45) = ( 0.4000000 -0.3614085 0.2458071), wk = 0.0200000 k( 46) = ( 0.4000000 -0.3614085 -0.4353738), wk = 0.0200000 k( 47) = ( 0.4000000 -0.3614085 -0.2083135), wk = 0.0200000 k( 48) = ( 0.4000000 -0.1622212 0.0894695), wk = 0.0200000 k( 49) = ( 0.4000000 -0.1622212 0.3165298), wk = 0.0200000 k( 50) = ( 0.4000000 -0.1622212 -0.3646511), wk = 0.0200000 k( 51) = ( 0.4000000 -0.1622212 -0.1375908), 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: 107697 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 52079 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 382, 94) NL pseudopotentials 0.52 Mb ( 191, 180) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2991) G-vector shells 0.02 Mb ( 2949) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.19 Mb ( 382, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.52 Mb ( 180, 2, 94) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 77.99937, renormalised to 78.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 46.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 22.2 secs total energy = -450.75047391 Ry Harris-Foulkes estimate = -451.61691013 Ry estimated scf accuracy < 1.40983041 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-03, avg # of iterations = 3.2 total cpu time spent up to now is 37.1 secs total energy = -451.05902025 Ry Harris-Foulkes estimate = -451.40074780 Ry estimated scf accuracy < 0.63635030 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-04, avg # of iterations = 2.0 total cpu time spent up to now is 49.6 secs total energy = -451.20504457 Ry Harris-Foulkes estimate = -451.20999143 Ry estimated scf accuracy < 0.01742128 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 4.4 total cpu time spent up to now is 66.5 secs total energy = -451.20791959 Ry Harris-Foulkes estimate = -451.20887550 Ry estimated scf accuracy < 0.00208004 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-06, avg # of iterations = 3.0 total cpu time spent up to now is 78.9 secs total energy = -451.20842188 Ry Harris-Foulkes estimate = -451.20846035 Ry estimated scf accuracy < 0.00010193 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 2.0 total cpu time spent up to now is 89.9 secs total energy = -451.20844696 Ry Harris-Foulkes estimate = -451.20844600 Ry estimated scf accuracy < 0.00000222 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-09, avg # of iterations = 3.0 total cpu time spent up to now is 104.5 secs total energy = -451.20844756 Ry Harris-Foulkes estimate = -451.20844775 Ry estimated scf accuracy < 0.00000045 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-10, avg # of iterations = 2.0 total cpu time spent up to now is 116.6 secs total energy = -451.20844768 Ry Harris-Foulkes estimate = -451.20844770 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-11, avg # of iterations = 2.0 total cpu time spent up to now is 128.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6487 PWs) bands (ev): -23.2643 -23.2643 -23.0592 -23.0592 -21.6593 -21.6593 -21.6589 -21.6589 -21.6229 -21.6229 -21.6064 -21.6064 -21.5799 -21.5799 -21.5126 -21.5126 -21.5067 -21.5067 -16.5452 -16.5452 -10.3883 -10.3883 -9.2424 -9.2424 -8.9712 -8.9712 -7.2535 -7.2535 -6.6056 -6.6056 -6.5382 -6.5382 -6.3153 -6.3153 -5.1660 -5.1660 -5.1173 -5.1173 -5.0715 -5.0715 -5.0118 -5.0118 -4.9399 -4.9399 -4.7100 -4.7100 -2.9432 -2.9432 -2.7886 -2.7886 -2.6735 -2.6735 -2.5375 -2.5375 -2.4668 -2.4668 -2.3455 -2.3455 -2.1522 -2.1522 -1.8153 -1.8153 -1.7412 -1.7412 -1.7067 -1.7067 -1.3217 -1.3217 -1.1851 -1.1851 -1.1513 -1.1513 -1.0891 -1.0891 -1.0861 -1.0861 -0.8931 -0.8931 6.8741 6.8741 7.2194 7.2194 9.4594 9.4594 9.9104 9.9104 10.1443 10.1443 10.9441 10.9441 11.1867 11.1867 11.4061 11.4061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2271 ( 6512 PWs) bands (ev): -23.2282 -23.2282 -23.0835 -23.0835 -21.8510 -21.8510 -21.6356 -21.6356 -21.6218 -21.6218 -21.5780 -21.5780 -21.5386 -21.5386 -21.5121 -21.5121 -21.4178 -21.4178 -16.5455 -16.5455 -10.4180 -10.4180 -9.2347 -9.2347 -8.9675 -8.9675 -7.2486 -7.2486 -6.5726 -6.5726 -6.5273 -6.5273 -6.2864 -6.2864 -5.2075 -5.2075 -5.1579 -5.1579 -5.0758 -5.0758 -5.0387 -5.0387 -4.9982 -4.9982 -4.6205 -4.6205 -2.8543 -2.8543 -2.7922 -2.7922 -2.6051 -2.6051 -2.5348 -2.5348 -2.5186 -2.5186 -2.3206 -2.3206 -2.1814 -2.1814 -1.8859 -1.8859 -1.8073 -1.8073 -1.7322 -1.7322 -1.2843 -1.2843 -1.1849 -1.1849 -1.1546 -1.1546 -1.0688 -1.0688 -1.0564 -1.0564 -0.9163 -0.9163 7.1428 7.1428 7.3112 7.3112 9.0943 9.0943 9.7864 9.7864 10.0623 10.0623 10.9465 10.9465 11.0858 11.0858 11.2895 11.2895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4541 ( 6518 PWs) bands (ev): -23.1624 -23.1624 -23.1360 -23.1360 -21.9503 -21.9503 -21.6416 -21.6416 -21.6019 -21.6019 -21.5716 -21.5716 -21.5339 -21.5339 -21.5139 -21.5139 -21.3509 -21.3509 -16.5457 -16.5457 -10.4449 -10.4449 -9.2306 -9.2306 -8.9639 -8.9639 -7.2443 -7.2443 -6.6107 -6.6107 -6.4379 -6.4379 -6.2561 -6.2561 -5.3344 -5.3344 -5.1716 -5.1716 -5.0783 -5.0783 -5.0452 -5.0452 -4.9820 -4.9820 -4.5509 -4.5509 -2.7645 -2.7645 -2.7062 -2.7062 -2.6820 -2.6820 -2.6793 -2.6793 -2.4107 -2.4107 -2.3040 -2.3040 -2.2133 -2.2133 -1.9916 -1.9916 -1.8191 -1.8191 -1.7376 -1.7376 -1.2638 -1.2638 -1.1792 -1.1792 -1.0966 -1.0966 -1.0944 -1.0944 -1.0380 -1.0380 -0.9402 -0.9402 7.1787 7.1787 7.9892 7.9892 8.3375 8.3375 9.7600 9.7600 9.9286 9.9286 10.9706 10.9706 11.0350 11.0350 11.1788 11.1788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.1992 0.0707 ( 6493 PWs) bands (ev): -23.2381 -23.2381 -23.0727 -23.0727 -21.7417 -21.7417 -21.6499 -21.6499 -21.6277 -21.6277 -21.6064 -21.6064 -21.5805 -21.5805 -21.5248 -21.5248 -21.4304 -21.4304 -16.5501 -16.5501 -10.3935 -10.3935 -9.2056 -9.2056 -8.9905 -8.9905 -7.2804 -7.2804 -6.7093 -6.7093 -6.4980 -6.4980 -6.1293 -6.1293 -5.1878 -5.1878 -5.1628 -5.1628 -5.1106 -5.1106 -5.0263 -5.0263 -4.9323 -4.9323 -4.6330 -4.6330 -2.9053 -2.9053 -2.7897 -2.7897 -2.6073 -2.6073 -2.5754 -2.5754 -2.4936 -2.4936 -2.3399 -2.3399 -2.1714 -2.1714 -1.9070 -1.9070 -1.7736 -1.7736 -1.7395 -1.7395 -1.2711 -1.2711 -1.1955 -1.1955 -1.1292 -1.1292 -1.1125 -1.1125 -1.0795 -1.0795 -0.9068 -0.9068 6.8050 6.8050 7.4581 7.4581 9.4061 9.4061 9.8302 9.8302 10.0328 10.0328 10.6557 10.6557 10.9212 10.9212 12.1839 12.1839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.1992 0.2978 ( 6503 PWs) bands (ev): -23.1856 -23.1856 -23.1108 -23.1108 -21.9013 -21.9013 -21.6367 -21.6367 -21.6172 -21.6172 -21.5784 -21.5784 -21.5516 -21.5516 -21.5201 -21.5201 -21.3660 -21.3660 -16.5505 -16.5505 -10.4264 -10.4264 -9.1985 -9.1985 -8.9865 -8.9865 -7.2774 -7.2774 -6.6836 -6.6836 -6.4421 -6.4421 -6.1372 -6.1372 -5.2751 -5.2751 -5.1949 -5.1949 -5.0744 -5.0744 -5.0023 -5.0023 -4.9762 -4.9762 -4.6037 -4.6037 -2.7696 -2.7696 -2.7629 -2.7629 -2.6581 -2.6581 -2.6204 -2.6204 -2.4386 -2.4386 -2.3289 -2.3289 -2.2065 -2.2065 -2.0381 -2.0381 -1.7964 -1.7964 -1.7509 -1.7509 -1.2242 -1.2242 -1.1682 -1.1682 -1.1378 -1.1378 -1.0886 -1.0886 -1.0673 -1.0673 -0.9441 -0.9441 6.9398 6.9398 7.8212 7.8212 8.9737 8.9737 9.6654 9.6654 10.0464 10.0464 10.2412 10.2412 10.9189 10.9189 12.1361 12.1361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.1992-0.3834 ( 6499 PWs) bands (ev): -23.1754 -23.1754 -23.1128 -23.1128 -21.9443 -21.9443 -21.6403 -21.6403 -21.6212 -21.6212 -21.5680 -21.5680 -21.5382 -21.5382 -21.5135 -21.5135 -21.3531 -21.3531 -16.5503 -16.5503 -10.4306 -10.4306 -9.1949 -9.1949 -8.9867 -8.9867 -7.2352 -7.2352 -6.7899 -6.7899 -6.4254 -6.4254 -6.0691 -6.0691 -5.3019 -5.3019 -5.1706 -5.1706 -5.0658 -5.0658 -4.9919 -4.9919 -4.9763 -4.9763 -4.6438 -4.6438 -2.9042 -2.9042 -2.7721 -2.7721 -2.5745 -2.5745 -2.5461 -2.5461 -2.5073 -2.5073 -2.2617 -2.2617 -2.1808 -2.1808 -2.0383 -2.0383 -1.8049 -1.8049 -1.7540 -1.7540 -1.2629 -1.2629 -1.1922 -1.1922 -1.1408 -1.1408 -1.0942 -1.0942 -1.0460 -1.0460 -0.9237 -0.9237 7.0130 7.0130 8.0470 8.0470 8.6972 8.6972 9.6613 9.6613 9.9606 9.9606 10.3264 10.3264 11.0002 11.0002 11.9445 11.9445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.1992-0.1563 ( 6487 PWs) bands (ev): -23.2309 -23.2309 -23.0725 -23.0725 -21.8203 -21.8203 -21.6515 -21.6515 -21.6313 -21.6313 -21.5762 -21.5762 -21.5513 -21.5513 -21.5146 -21.5146 -21.4227 -21.4227 -16.5499 -16.5499 -10.3983 -10.3983 -9.2024 -9.2024 -8.9907 -8.9907 -7.2376 -7.2376 -6.7599 -6.7599 -6.5348 -6.5348 -6.0828 -6.0828 -5.1766 -5.1766 -5.1163 -5.1163 -5.0926 -5.0926 -5.0311 -5.0311 -4.9718 -4.9718 -4.6775 -4.6775 -2.9068 -2.9068 -2.8886 -2.8886 -2.6051 -2.6051 -2.4887 -2.4887 -2.4623 -2.4623 -2.2910 -2.2910 -2.1564 -2.1564 -1.9504 -1.9504 -1.7821 -1.7821 -1.7388 -1.7388 -1.3106 -1.3106 -1.2191 -1.2191 -1.1337 -1.1337 -1.1036 -1.1036 -1.0632 -1.0632 -0.8927 -0.8927 6.9180 6.9180 7.4926 7.4926 9.3154 9.3154 9.7530 9.7530 10.0429 10.0429 10.7105 10.7105 11.1106 11.1106 11.7081 11.7081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.3984 0.1414 ( 6497 PWs) bands (ev): -23.1763 -23.1763 -23.1128 -23.1128 -21.8310 -21.8310 -21.6520 -21.6520 -21.6321 -21.6321 -21.5985 -21.5985 -21.5787 -21.5787 -21.5232 -21.5232 -21.3703 -21.3703 -16.5581 -16.5581 -10.4014 -10.4014 -9.1370 -9.1370 -9.0297 -9.0297 -7.3369 -7.3369 -6.7121 -6.7121 -6.4986 -6.4986 -5.9436 -5.9436 -5.2328 -5.2328 -5.1994 -5.1994 -5.0783 -5.0783 -5.0021 -5.0021 -4.9138 -4.9138 -4.6782 -4.6782 -2.7825 -2.7825 -2.7593 -2.7593 -2.6681 -2.6681 -2.6106 -2.6106 -2.4145 -2.4145 -2.2823 -2.2823 -2.2020 -2.2020 -2.1397 -2.1397 -1.8467 -1.8467 -1.7826 -1.7826 -1.2036 -1.2036 -1.1961 -1.1961 -1.1269 -1.1269 -1.1060 -1.1060 -1.0741 -1.0741 -0.9426 -0.9426 6.6732 6.6732 8.0522 8.0522 9.2118 9.2118 9.5853 9.5853 9.7186 9.7186 10.6356 10.6356 10.8573 10.8573 12.3163 12.3163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.3984 0.3685 ( 6497 PWs) bands (ev): -23.1520 -23.1520 -23.1260 -23.1260 -21.9145 -21.9145 -21.6428 -21.6428 -21.6240 -21.6240 -21.5789 -21.5789 -21.5653 -21.5653 -21.5170 -21.5170 -21.3530 -21.3530 -16.5580 -16.5580 -10.4121 -10.4121 -9.1333 -9.1333 -9.0295 -9.0295 -7.3024 -7.3024 -6.7596 -6.7596 -6.5121 -6.5121 -5.8831 -5.8831 -5.3046 -5.3046 -5.1680 -5.1680 -5.0447 -5.0447 -4.9740 -4.9740 -4.9068 -4.9068 -4.7266 -4.7266 -2.8891 -2.8891 -2.7184 -2.7184 -2.6830 -2.6830 -2.5477 -2.5477 -2.4623 -2.4623 -2.2762 -2.2762 -2.2142 -2.2142 -2.0932 -2.0932 -1.8226 -1.8226 -1.7835 -1.7835 -1.2278 -1.2278 -1.1770 -1.1770 -1.1288 -1.1288 -1.1085 -1.1085 -1.0859 -1.0859 -0.9337 -0.9337 6.7170 6.7170 8.3834 8.3834 9.1235 9.1235 9.4481 9.4481 9.6615 9.6615 10.2777 10.2777 10.9033 10.9033 12.0686 12.0686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.3984-0.3127 ( 6492 PWs) bands (ev): -23.1805 -23.1805 -23.0918 -23.0918 -21.9284 -21.9284 -21.6581 -21.6581 -21.6382 -21.6382 -21.5651 -21.5651 -21.5445 -21.5445 -21.5107 -21.5107 -21.3567 -21.3567 -16.5575 -16.5575 -10.4053 -10.4053 -9.1345 -9.1345 -9.0296 -9.0296 -7.2513 -7.2513 -6.8595 -6.8595 -6.5186 -6.5186 -5.8263 -5.8263 -5.2055 -5.2055 -5.1342 -5.1342 -5.0745 -5.0745 -5.0273 -5.0273 -4.9940 -4.9940 -4.6938 -4.6938 -2.9962 -2.9962 -2.7913 -2.7913 -2.6155 -2.6155 -2.4743 -2.4743 -2.4179 -2.4179 -2.3589 -2.3589 -2.2262 -2.2262 -1.9704 -1.9704 -1.8155 -1.8155 -1.7614 -1.7614 -1.2705 -1.2705 -1.2501 -1.2501 -1.1335 -1.1335 -1.1063 -1.1063 -1.0697 -1.0697 -0.8962 -0.8962 6.7276 6.7276 8.4071 8.4071 9.2194 9.2194 9.4693 9.4693 9.8860 9.8860 10.0952 10.0952 10.9977 10.9977 11.5960 11.5960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.3984-0.0856 ( 6496 PWs) bands (ev): -23.1964 -23.1964 -23.0866 -23.0866 -21.8633 -21.8633 -21.6593 -21.6593 -21.6292 -21.6292 -21.5748 -21.5748 -21.5703 -21.5703 -21.5149 -21.5149 -21.3809 -21.3809 -16.5576 -16.5576 -10.3941 -10.3941 -9.1389 -9.1389 -9.0302 -9.0302 -7.2842 -7.2842 -6.7747 -6.7747 -6.5807 -6.5807 -5.8414 -5.8414 -5.2504 -5.2504 -5.1526 -5.1526 -5.0737 -5.0737 -4.9984 -4.9984 -4.9627 -4.9627 -4.6597 -4.6597 -2.9416 -2.9416 -2.8240 -2.8240 -2.6479 -2.6479 -2.4868 -2.4868 -2.4543 -2.4543 -2.2799 -2.2799 -2.2299 -2.2299 -2.0076 -2.0076 -1.8065 -1.8065 -1.7642 -1.7642 -1.2753 -1.2753 -1.2216 -1.2216 -1.1445 -1.1445 -1.1032 -1.1032 -1.0723 -1.0723 -0.8990 -0.8990 6.6756 6.6756 8.0805 8.0805 9.3554 9.3554 9.5484 9.5484 9.8811 9.8811 10.5178 10.5178 10.9424 10.9424 11.7309 11.7309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0185 0.0801 ( 6488 PWs) bands (ev): -23.2357 -23.2357 -23.0659 -23.0659 -21.7832 -21.7832 -21.6520 -21.6520 -21.6216 -21.6216 -21.5909 -21.5909 -21.5595 -21.5595 -21.5092 -21.5092 -21.4589 -21.4589 -16.5435 -16.5435 -10.3967 -10.3967 -9.2257 -9.2257 -8.9993 -8.9993 -7.2404 -7.2404 -6.6051 -6.6051 -6.5176 -6.5176 -6.1818 -6.1818 -5.1893 -5.1893 -5.1398 -5.1398 -5.0982 -5.0982 -5.0200 -5.0200 -4.9006 -4.9006 -4.7033 -4.7033 -2.8908 -2.8908 -2.8045 -2.8045 -2.6039 -2.6039 -2.5589 -2.5589 -2.4659 -2.4659 -2.3720 -2.3720 -2.1652 -2.1652 -1.8888 -1.8888 -1.8130 -1.8130 -1.7382 -1.7382 -1.3047 -1.3047 -1.2100 -1.2100 -1.1772 -1.1772 -1.1287 -1.1287 -1.0750 -1.0750 -0.9298 -0.9298 7.0531 7.0531 7.3720 7.3720 9.3000 9.3000 10.0422 10.0422 10.1287 10.1287 10.8496 10.8496 11.1574 11.1574 11.5000 11.5000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0185 0.3072 ( 6498 PWs) bands (ev): -23.1853 -23.1853 -23.1012 -23.1012 -21.9230 -21.9230 -21.6415 -21.6415 -21.6125 -21.6125 -21.5877 -21.5877 -21.5295 -21.5295 -21.5094 -21.5094 -21.3825 -21.3825 -16.5437 -16.5437 -10.4291 -10.4291 -9.2182 -9.2182 -8.9974 -8.9974 -7.2347 -7.2347 -6.5815 -6.5815 -6.4932 -6.4932 -6.1379 -6.1379 -5.2550 -5.2550 -5.1759 -5.1759 -5.0806 -5.0806 -5.0142 -5.0142 -4.9832 -4.9832 -4.6401 -4.6401 -2.8158 -2.8158 -2.7362 -2.7362 -2.6508 -2.6508 -2.5628 -2.5628 -2.4827 -2.4827 -2.3092 -2.3092 -2.1910 -2.1910 -2.0052 -2.0052 -1.8299 -1.8299 -1.7781 -1.7781 -1.2744 -1.2744 -1.2051 -1.2051 -1.1559 -1.1559 -1.1220 -1.1220 -1.0491 -1.0491 -0.9579 -0.9579 7.1792 7.1792 7.7519 7.7519 8.9035 8.9035 9.6636 9.6636 10.1208 10.1208 10.8608 10.8608 11.0931 11.0931 11.4086 11.4086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0185-0.3740 ( 6498 PWs) bands (ev): -23.1652 -23.1652 -23.1166 -23.1166 -21.9465 -21.9465 -21.6475 -21.6475 -21.6169 -21.6169 -21.5839 -21.5839 -21.5282 -21.5282 -21.5046 -21.5046 -21.3621 -21.3621 -16.5442 -16.5442 -10.4339 -10.4339 -9.2170 -9.2170 -8.9895 -8.9895 -7.2325 -7.2325 -6.6720 -6.6720 -6.4430 -6.4430 -6.0902 -6.0902 -5.2826 -5.2826 -5.1179 -5.1179 -5.0763 -5.0763 -5.0419 -5.0419 -4.9701 -4.9701 -4.6785 -4.6785 -2.8072 -2.8072 -2.7225 -2.7225 -2.6694 -2.6694 -2.5868 -2.5868 -2.5059 -2.5059 -2.2278 -2.2278 -2.1755 -2.1755 -2.0269 -2.0269 -1.8536 -1.8536 -1.7937 -1.7937 -1.2959 -1.2959 -1.2073 -1.2073 -1.1379 -1.1379 -1.1044 -1.1044 -1.0536 -1.0536 -0.9563 -0.9563 7.1386 7.1386 8.0823 8.0823 8.6804 8.6804 9.5121 9.5121 10.0821 10.0821 10.8800 10.8800 11.1542 11.1542 11.3541 11.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0185-0.1470 ( 6490 PWs) bands (ev): -23.2259 -23.2259 -23.0716 -23.0716 -21.8152 -21.8152 -21.6663 -21.6663 -21.6275 -21.6275 -21.5953 -21.5953 -21.5390 -21.5390 -21.4990 -21.4990 -21.4362 -21.4362 -16.5440 -16.5440 -10.4024 -10.4024 -9.2232 -9.2232 -8.9913 -8.9913 -7.2383 -7.2383 -6.6639 -6.6639 -6.5128 -6.5128 -6.1255 -6.1255 -5.1569 -5.1569 -5.1341 -5.1341 -5.0901 -5.0901 -5.0114 -5.0114 -4.9207 -4.9207 -4.7606 -4.7606 -2.8592 -2.8592 -2.8242 -2.8242 -2.5915 -2.5915 -2.5665 -2.5665 -2.4959 -2.4959 -2.3151 -2.3151 -2.1466 -2.1466 -1.9063 -1.9063 -1.8356 -1.8356 -1.7616 -1.7616 -1.2905 -1.2905 -1.2424 -1.2424 -1.1994 -1.1994 -1.0932 -1.0932 -1.0559 -1.0559 -0.9335 -0.9335 7.0334 7.0334 7.5149 7.5149 9.3822 9.3822 9.6336 9.6336 10.1781 10.1781 10.8809 10.8809 11.2093 11.2093 11.4252 11.4252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2177 0.1508 ( 6506 PWs) bands (ev): -23.1995 -23.1995 -23.0881 -23.0881 -21.8329 -21.8329 -21.6501 -21.6501 -21.6220 -21.6220 -21.5949 -21.5949 -21.5746 -21.5746 -21.5188 -21.5188 -21.3984 -21.3984 -16.5454 -16.5454 -10.4064 -10.4064 -9.1969 -9.1969 -9.0221 -9.0221 -7.2698 -7.2698 -6.7335 -6.7335 -6.4103 -6.4103 -6.0135 -6.0135 -5.1821 -5.1821 -5.1657 -5.1657 -5.1080 -5.1080 -5.0644 -5.0644 -4.9006 -4.9006 -4.6476 -4.6476 -2.8721 -2.8721 -2.7872 -2.7872 -2.6554 -2.6554 -2.5175 -2.5175 -2.4655 -2.4655 -2.3233 -2.3233 -2.1982 -2.1982 -2.0292 -2.0292 -1.8291 -1.8291 -1.7832 -1.7832 -1.2511 -1.2511 -1.2326 -1.2326 -1.1562 -1.1562 -1.1200 -1.1200 -1.1003 -1.1003 -0.9444 -0.9444 7.0206 7.0206 7.6805 7.6805 9.1763 9.1763 10.0282 10.0282 10.0941 10.0941 10.2876 10.2876 10.8312 10.8312 12.0994 12.0994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2177 0.3779 ( 6502 PWs) bands (ev): -23.1451 -23.1451 -23.1279 -23.1279 -21.9399 -21.9399 -21.6481 -21.6481 -21.6201 -21.6201 -21.5870 -21.5870 -21.5329 -21.5329 -21.5168 -21.5168 -21.3586 -21.3586 -16.5452 -16.5452 -10.4261 -10.4261 -9.1905 -9.1905 -9.0221 -9.0221 -7.2395 -7.2395 -6.7783 -6.7783 -6.4284 -6.4284 -5.9395 -5.9395 -5.2782 -5.2782 -5.0910 -5.0910 -5.0404 -5.0404 -5.0164 -5.0164 -4.9847 -4.9847 -4.6883 -4.6883 -2.8567 -2.8567 -2.7329 -2.7329 -2.6785 -2.6785 -2.5700 -2.5700 -2.4920 -2.4920 -2.2866 -2.2866 -2.1591 -2.1591 -2.1122 -2.1122 -1.8178 -1.8178 -1.7906 -1.7906 -1.2558 -1.2558 -1.2002 -1.2002 -1.1623 -1.1623 -1.1270 -1.1270 -1.0612 -1.0612 -0.9715 -0.9715 7.0299 7.0299 8.2522 8.2522 8.7853 8.7853 9.7081 9.7081 9.9314 9.9314 10.2491 10.2491 10.9875 10.9875 11.8308 11.8308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2177-0.3033 ( 6494 PWs) bands (ev): -23.1783 -23.1783 -23.0952 -23.0952 -21.9193 -21.9193 -21.6524 -21.6524 -21.6444 -21.6444 -21.5866 -21.5866 -21.5265 -21.5265 -21.5055 -21.5055 -21.3693 -21.3693 -16.5455 -16.5455 -10.4159 -10.4159 -9.1895 -9.1895 -9.0170 -9.0170 -7.2114 -7.2114 -6.8672 -6.8672 -6.4078 -6.4078 -5.9322 -5.9322 -5.2024 -5.2024 -5.1081 -5.1081 -5.0674 -5.0674 -4.9913 -4.9913 -4.9608 -4.9608 -4.7655 -4.7655 -2.9379 -2.9379 -2.8057 -2.8057 -2.5351 -2.5351 -2.5195 -2.5195 -2.4952 -2.4952 -2.2809 -2.2809 -2.2076 -2.2076 -2.0264 -2.0264 -1.8363 -1.8363 -1.7898 -1.7898 -1.2789 -1.2789 -1.2366 -1.2366 -1.2166 -1.2166 -1.1067 -1.1067 -1.0425 -1.0425 -0.9436 -0.9436 7.0497 7.0497 8.0438 8.0438 9.0765 9.0765 9.5656 9.5656 9.9796 9.9796 10.4732 10.4732 11.1079 11.1079 11.6360 11.6360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2177-0.0762 ( 6494 PWs) bands (ev): -23.2144 -23.2144 -23.0730 -23.0730 -21.8088 -21.8088 -21.6672 -21.6672 -21.6376 -21.6376 -21.6036 -21.6036 -21.5469 -21.5469 -21.5093 -21.5093 -21.4197 -21.4197 -16.5457 -16.5457 -10.3948 -10.3948 -9.1981 -9.1981 -9.0180 -9.0180 -7.2412 -7.2412 -6.7755 -6.7755 -6.4921 -6.4921 -5.9481 -5.9481 -5.1731 -5.1731 -5.1453 -5.1453 -5.1110 -5.1110 -5.0175 -5.0175 -4.8988 -4.8988 -4.7020 -4.7020 -2.9037 -2.9037 -2.8899 -2.8899 -2.6091 -2.6091 -2.5147 -2.5147 -2.4505 -2.4505 -2.2868 -2.2868 -2.1362 -2.1362 -2.0296 -2.0296 -1.8438 -1.8438 -1.7469 -1.7469 -1.2753 -1.2753 -1.2555 -1.2555 -1.2137 -1.2137 -1.1271 -1.1271 -1.0628 -1.0628 -0.9215 -0.9215 7.0450 7.0450 7.5776 7.5776 9.3546 9.3546 9.7818 9.7818 10.1434 10.1434 10.7003 10.7003 10.9744 10.9744 11.5734 11.5734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4169 0.2215 ( 6507 PWs) bands (ev): -23.1409 -23.1409 -23.1299 -23.1299 -21.8445 -21.8445 -21.6492 -21.6492 -21.6437 -21.6437 -21.6014 -21.6014 -21.5807 -21.5807 -21.5168 -21.5168 -21.3777 -21.3777 -16.5528 -16.5528 -10.4106 -10.4106 -9.1327 -9.1327 -9.0390 -9.0390 -7.3011 -7.3011 -6.6923 -6.6923 -6.4587 -6.4587 -5.9195 -5.9195 -5.1931 -5.1931 -5.1605 -5.1605 -5.0868 -5.0868 -5.0221 -5.0221 -4.9058 -4.9058 -4.7203 -4.7203 -2.7885 -2.7885 -2.7520 -2.7520 -2.7140 -2.7140 -2.6188 -2.6188 -2.4213 -2.4213 -2.3055 -2.3055 -2.2362 -2.2362 -2.0636 -2.0636 -1.8632 -1.8632 -1.8121 -1.8121 -1.2367 -1.2367 -1.2054 -1.2054 -1.1847 -1.1847 -1.1306 -1.1306 -1.0703 -1.0703 -0.9616 -0.9616 6.7518 6.7518 8.3622 8.3622 9.1155 9.1155 9.5015 9.5015 10.0282 10.0282 10.3286 10.3286 10.9056 10.9056 11.7853 11.7853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4169 0.4486 ( 6490 PWs) bands (ev): -23.1571 -23.1571 -23.1035 -23.1035 -21.9058 -21.9058 -21.6639 -21.6639 -21.6323 -21.6323 -21.5943 -21.5943 -21.5396 -21.5396 -21.5150 -21.5150 -21.3727 -21.3727 -16.5522 -16.5522 -10.4114 -10.4114 -9.1314 -9.1314 -9.0397 -9.0397 -7.2453 -7.2453 -6.8035 -6.8035 -6.4818 -6.4818 -5.8216 -5.8216 -5.2519 -5.2519 -5.0966 -5.0966 -5.0296 -5.0296 -5.0100 -5.0100 -4.9379 -4.9379 -4.7735 -4.7735 -2.9480 -2.9480 -2.7552 -2.7552 -2.6408 -2.6408 -2.5183 -2.5183 -2.4923 -2.4923 -2.3426 -2.3426 -2.1851 -2.1851 -2.0337 -2.0337 -1.8318 -1.8318 -1.7998 -1.7998 -1.2847 -1.2847 -1.2040 -1.2040 -1.1956 -1.1956 -1.1237 -1.1237 -1.0732 -1.0732 -0.9470 -0.9470 6.7686 6.7686 8.6150 8.6150 9.0992 9.0992 9.5807 9.5807 9.9411 9.9411 10.0132 10.0132 11.0618 11.0618 11.6907 11.6907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4169-0.2326 ( 6491 PWs) bands (ev): -23.1722 -23.1722 -23.0877 -23.0877 -21.8957 -21.8957 -21.6653 -21.6653 -21.6545 -21.6545 -21.5917 -21.5917 -21.5288 -21.5288 -21.5099 -21.5099 -21.3790 -21.3790 -16.5528 -16.5528 -10.4073 -10.4073 -9.1337 -9.1337 -9.0330 -9.0330 -7.2354 -7.2354 -6.8236 -6.8236 -6.4723 -6.4723 -5.8077 -5.8077 -5.1540 -5.1540 -5.1284 -5.1284 -5.0957 -5.0957 -5.0565 -5.0565 -4.9480 -4.9480 -4.7541 -4.7541 -3.0008 -3.0008 -2.8014 -2.8014 -2.5925 -2.5925 -2.4931 -2.4931 -2.4502 -2.4502 -2.3120 -2.3120 -2.1905 -2.1905 -2.0058 -2.0058 -1.8629 -1.8629 -1.7783 -1.7783 -1.3036 -1.3036 -1.2373 -1.2373 -1.1965 -1.1965 -1.1560 -1.1560 -1.0597 -1.0597 -0.9209 -0.9209 6.7805 6.7805 8.4749 8.4749 9.3682 9.3682 9.5034 9.5034 10.0405 10.0405 10.2078 10.2078 11.1190 11.1190 11.3051 11.3051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4169-0.0055 ( 6496 PWs) bands (ev): -23.1717 -23.1717 -23.0976 -23.0976 -21.8455 -21.8455 -21.6616 -21.6616 -21.6370 -21.6370 -21.6021 -21.6021 -21.5662 -21.5662 -21.5136 -21.5136 -21.3900 -21.3900 -16.5534 -16.5534 -10.4057 -10.4057 -9.1348 -9.1348 -9.0335 -9.0335 -7.2920 -7.2920 -6.7009 -6.7009 -6.4855 -6.4855 -5.8600 -5.8600 -5.2480 -5.2480 -5.1963 -5.1963 -5.0746 -5.0746 -4.9946 -4.9946 -4.8984 -4.8984 -4.7160 -4.7160 -2.9117 -2.9117 -2.8050 -2.8050 -2.6611 -2.6611 -2.5163 -2.5163 -2.4569 -2.4569 -2.3361 -2.3361 -2.1129 -2.1129 -2.0710 -2.0710 -1.8680 -1.8680 -1.7909 -1.7909 -1.2470 -1.2470 -1.2312 -1.2312 -1.1967 -1.1967 -1.1636 -1.1636 -1.0643 -1.0643 -0.9339 -0.9339 6.7581 6.7581 8.2683 8.2683 9.2461 9.2461 9.6638 9.6638 9.9690 9.9690 10.5685 10.5685 10.8125 10.8125 11.5634 11.5634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3799-0.0613 ( 6481 PWs) bands (ev): -23.1841 -23.1841 -23.0910 -23.0910 -21.7964 -21.7964 -21.6588 -21.6588 -21.6464 -21.6464 -21.6074 -21.6074 -21.5852 -21.5852 -21.5105 -21.5105 -21.4061 -21.4061 -16.5553 -16.5553 -10.4038 -10.4038 -9.1384 -9.1384 -9.0094 -9.0094 -7.2816 -7.2816 -6.6092 -6.6092 -6.5667 -6.5667 -5.9503 -5.9503 -5.2386 -5.2386 -5.1762 -5.1762 -5.0747 -5.0747 -4.9511 -4.9511 -4.9381 -4.9381 -4.7586 -4.7586 -2.8341 -2.8341 -2.7774 -2.7774 -2.6507 -2.6507 -2.5432 -2.5432 -2.5056 -2.5056 -2.3263 -2.3263 -2.1902 -2.1902 -2.0084 -2.0084 -1.8437 -1.8437 -1.8080 -1.8080 -1.2643 -1.2643 -1.1968 -1.1968 -1.1762 -1.1762 -1.1385 -1.1385 -1.0731 -1.0731 -0.9476 -0.9476 6.6756 6.6756 8.1123 8.1123 9.3280 9.3280 9.6521 9.6521 10.0112 10.0112 10.5785 10.5785 10.9452 10.9452 11.9213 11.9213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3799 0.1657 ( 6500 PWs) bands (ev): -23.1860 -23.1860 -23.0808 -23.0808 -21.8574 -21.8574 -21.6679 -21.6679 -21.6399 -21.6399 -21.5975 -21.5975 -21.5432 -21.5432 -21.5090 -21.5090 -21.4038 -21.4038 -16.5549 -16.5549 -10.4051 -10.4051 -9.1394 -9.1394 -9.0092 -9.0092 -7.2331 -7.2331 -6.7026 -6.7026 -6.5579 -6.5579 -5.8959 -5.8959 -5.2113 -5.2113 -5.1343 -5.1343 -5.0941 -5.0941 -5.0122 -5.0122 -4.9514 -4.9514 -4.7566 -4.7566 -2.9583 -2.9583 -2.7920 -2.7920 -2.5673 -2.5673 -2.5448 -2.5448 -2.4286 -2.4286 -2.3505 -2.3505 -2.1392 -2.1392 -2.0235 -2.0235 -1.8405 -1.8405 -1.7887 -1.7887 -1.3427 -1.3427 -1.1998 -1.1998 -1.1662 -1.1662 -1.1283 -1.1283 -1.0935 -1.0935 -0.9209 -0.9209 6.7117 6.7117 8.2555 8.2555 9.2884 9.2884 9.7990 9.7990 10.0733 10.0733 10.4160 10.4160 11.0535 11.0535 11.2999 11.2999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3799-0.5155 ( 6492 PWs) bands (ev): -23.1592 -23.1592 -23.1003 -23.1003 -21.9155 -21.9155 -21.6594 -21.6594 -21.6368 -21.6368 -21.5884 -21.5884 -21.5365 -21.5365 -21.5096 -21.5096 -21.3778 -21.3778 -16.5560 -16.5560 -10.4213 -10.4213 -9.1346 -9.1346 -9.0032 -9.0032 -7.2487 -7.2487 -6.6914 -6.6914 -6.4837 -6.4837 -5.9094 -5.9094 -5.2641 -5.2641 -5.2315 -5.2315 -5.0501 -5.0501 -5.0021 -5.0021 -4.9366 -4.9366 -4.7243 -4.7243 -2.9639 -2.9639 -2.7342 -2.7342 -2.6651 -2.6651 -2.4962 -2.4962 -2.4614 -2.4614 -2.3523 -2.3523 -2.1064 -2.1064 -2.0671 -2.0671 -1.8346 -1.8346 -1.7802 -1.7802 -1.2931 -1.2931 -1.2147 -1.2147 -1.1843 -1.1843 -1.1395 -1.1395 -1.0696 -1.0696 -0.9325 -0.9325 6.7555 6.7555 8.5968 8.5968 9.2762 9.2762 9.5398 9.5398 9.8701 9.8701 10.2809 10.2809 10.7524 10.7524 11.5574 11.5574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3799-0.2884 ( 6480 PWs) bands (ev): -23.1448 -23.1448 -23.1236 -23.1236 -21.8670 -21.8670 -21.6597 -21.6597 -21.6284 -21.6284 -21.5889 -21.5889 -21.5800 -21.5800 -21.5116 -21.5116 -21.3798 -21.3798 -16.5564 -16.5564 -10.4201 -10.4201 -9.1343 -9.1343 -9.0033 -9.0033 -7.2981 -7.2981 -6.5851 -6.5851 -6.4762 -6.4762 -6.0062 -6.0062 -5.2639 -5.2639 -5.2369 -5.2369 -5.0439 -5.0439 -4.9892 -4.9892 -4.9162 -4.9162 -4.7300 -4.7300 -2.8328 -2.8328 -2.7519 -2.7519 -2.6454 -2.6454 -2.5766 -2.5766 -2.4480 -2.4480 -2.3880 -2.3880 -2.1837 -2.1837 -2.0204 -2.0204 -1.8422 -1.8422 -1.8181 -1.8181 -1.2218 -1.2218 -1.2104 -1.2104 -1.1649 -1.1649 -1.1430 -1.1430 -1.0839 -1.0839 -0.9551 -0.9551 6.7241 6.7241 8.3709 8.3709 9.3145 9.3145 9.5333 9.5333 9.7633 9.7633 10.5410 10.5410 10.7341 10.7341 11.8464 11.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1807 0.0094 ( 6491 PWs) bands (ev): -23.2283 -23.2283 -23.0659 -23.0659 -21.7485 -21.7485 -21.6547 -21.6547 -21.6390 -21.6390 -21.6015 -21.6015 -21.5826 -21.5826 -21.5034 -21.5034 -21.4572 -21.4572 -16.5496 -16.5496 -10.3952 -10.3952 -9.1896 -9.1896 -8.9915 -8.9915 -7.2501 -7.2501 -6.6286 -6.6286 -6.4694 -6.4694 -6.1869 -6.1869 -5.2057 -5.2057 -5.1378 -5.1378 -5.0678 -5.0678 -4.9925 -4.9925 -4.9028 -4.9028 -4.7892 -4.7892 -2.8593 -2.8593 -2.8285 -2.8285 -2.6295 -2.6295 -2.5503 -2.5503 -2.4574 -2.4574 -2.3494 -2.3494 -2.1550 -2.1550 -1.9235 -1.9235 -1.8037 -1.8037 -1.7522 -1.7522 -1.3146 -1.3146 -1.1993 -1.1993 -1.1597 -1.1597 -1.1442 -1.1442 -1.0794 -1.0794 -0.9287 -0.9287 6.7770 6.7770 7.6597 7.6597 9.3687 9.3687 9.9882 9.9882 10.1254 10.1254 10.7474 10.7474 11.0239 11.0239 11.7671 11.7671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1807 0.2364 ( 6477 PWs) bands (ev): -23.2005 -23.2005 -23.0820 -23.0820 -21.8749 -21.8749 -21.6447 -21.6447 -21.6284 -21.6284 -21.5928 -21.5928 -21.5379 -21.5379 -21.5051 -21.5051 -21.4117 -21.4117 -16.5497 -16.5497 -10.4166 -10.4166 -9.1837 -9.1837 -8.9918 -8.9918 -7.2265 -7.2265 -6.6069 -6.6069 -6.4529 -6.4529 -6.1874 -6.1874 -5.2408 -5.2408 -5.1649 -5.1649 -5.0685 -5.0685 -5.0005 -5.0005 -4.9634 -4.9634 -4.7238 -4.7238 -2.8983 -2.8983 -2.7843 -2.7843 -2.5536 -2.5536 -2.5328 -2.5328 -2.4631 -2.4631 -2.3377 -2.3377 -2.1312 -2.1312 -2.0414 -2.0414 -1.8060 -1.8060 -1.7698 -1.7698 -1.3300 -1.3300 -1.1838 -1.1838 -1.1643 -1.1643 -1.1513 -1.1513 -1.0534 -1.0534 -0.9318 -0.9318 6.9307 6.9307 7.8490 7.8490 9.1515 9.1515 9.8061 9.8061 10.1441 10.1441 10.7610 10.7610 10.8362 10.8362 11.6800 11.6800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1807-0.4447 ( 6502 PWs) bands (ev): -23.1462 -23.1462 -23.1270 -23.1270 -21.9436 -21.9436 -21.6524 -21.6524 -21.6105 -21.6105 -21.5855 -21.5855 -21.5371 -21.5371 -21.5070 -21.5070 -21.3658 -21.3658 -16.5507 -16.5507 -10.4376 -10.4376 -9.1809 -9.1809 -8.9827 -8.9827 -7.2491 -7.2491 -6.5798 -6.5798 -6.3717 -6.3717 -6.2056 -6.2056 -5.3045 -5.3045 -5.2318 -5.2318 -5.0477 -5.0477 -5.0207 -5.0207 -4.9446 -4.9446 -4.6643 -4.6643 -2.8490 -2.8490 -2.7131 -2.7131 -2.6355 -2.6355 -2.5824 -2.5824 -2.4811 -2.4811 -2.3305 -2.3305 -2.1364 -2.1364 -2.0571 -2.0571 -1.8120 -1.8120 -1.7876 -1.7876 -1.2734 -1.2734 -1.2027 -1.2027 -1.1602 -1.1602 -1.1350 -1.1350 -1.0390 -1.0390 -0.9553 -0.9553 6.9753 6.9753 8.3649 8.3649 8.7442 8.7442 9.4540 9.4540 10.1823 10.1823 10.4287 10.4287 10.8030 10.8030 12.2145 12.2145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.1807-0.2177 ( 6487 PWs) bands (ev): -23.1966 -23.1966 -23.0895 -23.0895 -21.8482 -21.8482 -21.6516 -21.6516 -21.6328 -21.6328 -21.5913 -21.5913 -21.5599 -21.5599 -21.5072 -21.5072 -21.4007 -21.4007 -16.5505 -16.5505 -10.4178 -10.4178 -9.1854 -9.1854 -8.9822 -8.9822 -7.2709 -7.2709 -6.5705 -6.5705 -6.4172 -6.4172 -6.2162 -6.2162 -5.1930 -5.1930 -5.1808 -5.1808 -5.1093 -5.1093 -5.0247 -5.0247 -4.9405 -4.9405 -4.7175 -4.7175 -2.8053 -2.8053 -2.7098 -2.7098 -2.6968 -2.6968 -2.5641 -2.5641 -2.4830 -2.4830 -2.3326 -2.3326 -2.1773 -2.1773 -1.9841 -1.9841 -1.8196 -1.8196 -1.7840 -1.7840 -1.2679 -1.2679 -1.2117 -1.2117 -1.1479 -1.1479 -1.1206 -1.1206 -1.0765 -1.0765 -0.9472 -0.9472 6.8580 6.8580 7.8654 7.8654 9.3855 9.3855 9.4974 9.4974 10.1620 10.1620 10.5177 10.5177 10.8200 10.8200 12.2367 12.2367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0370 0.1602 ( 6492 PWs) bands (ev): -23.1759 -23.1759 -23.0882 -23.0882 -21.8938 -21.8938 -21.6678 -21.6678 -21.6118 -21.6118 -21.6014 -21.6014 -21.5300 -21.5300 -21.5106 -21.5106 -21.4082 -21.4082 -16.5406 -16.5406 -10.4101 -10.4101 -9.1898 -9.1898 -9.0528 -9.0528 -7.2303 -7.2303 -6.6394 -6.6394 -6.4047 -6.4047 -5.9667 -5.9667 -5.2440 -5.2440 -5.1504 -5.1504 -5.0829 -5.0829 -5.0185 -5.0185 -4.8744 -4.8744 -4.7656 -4.7656 -2.8595 -2.8595 -2.7175 -2.7175 -2.6325 -2.6325 -2.5236 -2.5236 -2.4803 -2.4803 -2.3934 -2.3934 -2.1995 -2.1995 -2.0606 -2.0606 -1.8696 -1.8696 -1.7879 -1.7879 -1.2973 -1.2973 -1.2684 -1.2684 -1.2416 -1.2416 -1.1067 -1.1067 -1.0810 -1.0810 -0.9749 -0.9749 7.1239 7.1239 8.1200 8.1200 8.9475 8.9475 9.8357 9.8357 9.9716 9.9716 11.0007 11.0007 11.2445 11.2445 11.6191 11.6192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0370 0.3873 ( 6493 PWs) bands (ev): -23.1466 -23.1466 -23.1088 -23.1088 -21.9499 -21.9499 -21.6467 -21.6467 -21.6351 -21.6351 -21.5888 -21.5888 -21.5227 -21.5227 -21.5028 -21.5028 -21.3847 -21.3847 -16.5410 -16.5410 -10.4205 -10.4205 -9.1871 -9.1871 -9.0483 -9.0483 -7.2252 -7.2252 -6.6558 -6.6558 -6.4354 -6.4354 -5.8689 -5.8689 -5.2533 -5.2533 -5.1809 -5.1809 -5.0581 -5.0581 -5.0310 -5.0310 -4.8919 -4.8919 -4.7813 -4.7813 -2.8331 -2.8331 -2.6700 -2.6700 -2.6647 -2.6647 -2.5842 -2.5842 -2.5402 -2.5402 -2.2723 -2.2723 -2.1905 -2.1905 -2.0912 -2.0912 -1.8920 -1.8920 -1.7956 -1.7956 -1.3104 -1.3104 -1.2771 -1.2771 -1.1999 -1.1999 -1.1216 -1.1216 -1.0648 -1.0648 -0.9844 -0.9844 7.1328 7.1328 8.5837 8.5837 8.7807 8.7807 9.2749 9.2749 10.1346 10.1346 10.9464 10.9464 11.2961 11.2961 11.6326 11.6326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0370-0.2939 ( 6516 PWs) bands (ev): -23.1552 -23.1552 -23.1003 -23.1003 -21.9335 -21.9335 -21.6761 -21.6761 -21.6289 -21.6289 -21.5961 -21.5961 -21.5233 -21.5233 -21.4934 -21.4934 -21.3796 -21.3796 -16.5417 -16.5417 -10.4162 -10.4162 -9.1886 -9.1886 -9.0346 -9.0346 -7.2217 -7.2217 -6.7493 -6.7493 -6.3856 -6.3856 -5.8476 -5.8476 -5.2459 -5.2459 -5.1572 -5.1572 -5.0518 -5.0518 -5.0074 -5.0074 -4.8822 -4.8822 -4.8646 -4.8646 -2.8312 -2.8312 -2.7116 -2.7116 -2.6225 -2.6225 -2.5757 -2.5757 -2.5157 -2.5157 -2.2714 -2.2714 -2.1452 -2.1452 -2.0987 -2.0987 -1.9277 -1.9277 -1.7996 -1.7996 -1.3533 -1.3533 -1.2836 -1.2836 -1.1832 -1.1832 -1.1226 -1.1226 -1.0403 -1.0403 -0.9935 -0.9935 7.1059 7.1059 8.4536 8.4536 9.0674 9.0674 9.2236 9.2236 9.9872 9.9872 11.0491 11.0491 11.2743 11.2743 11.6664 11.6664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0370-0.0669 ( 6501 PWs) bands (ev): -23.1837 -23.1837 -23.0795 -23.0795 -21.8876 -21.8876 -21.6705 -21.6705 -21.6306 -21.6306 -21.5955 -21.5955 -21.5323 -21.5323 -21.4944 -21.4944 -21.4142 -21.4142 -16.5413 -16.5413 -10.4041 -10.4041 -9.1917 -9.1917 -9.0423 -9.0423 -7.2263 -7.2263 -6.6916 -6.6916 -6.4513 -6.4513 -5.8708 -5.8708 -5.2378 -5.2378 -5.1829 -5.1829 -5.0664 -5.0664 -5.0032 -5.0032 -4.8434 -4.8434 -4.8137 -4.8137 -2.8534 -2.8534 -2.7552 -2.7552 -2.6198 -2.6198 -2.5815 -2.5815 -2.5035 -2.5035 -2.3151 -2.3151 -2.1577 -2.1577 -2.0628 -2.0628 -1.8968 -1.8968 -1.7563 -1.7563 -1.3185 -1.3185 -1.2886 -1.2886 -1.2387 -1.2387 -1.1088 -1.1088 -1.0554 -1.0554 -0.9831 -0.9831 7.0846 7.0846 8.0760 8.0760 9.1955 9.1955 9.5677 9.5677 10.0611 10.0611 11.1472 11.1472 11.2166 11.2166 11.4973 11.4973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2362 0.2309 ( 6490 PWs) bands (ev): -23.1520 -23.1520 -23.1030 -23.1030 -21.8873 -21.8873 -21.6622 -21.6622 -21.6180 -21.6180 -21.6086 -21.6086 -21.5453 -21.5453 -21.5161 -21.5161 -21.4003 -21.4003 -16.5420 -16.5420 -10.4159 -10.4159 -9.1707 -9.1707 -9.0480 -9.0480 -7.2333 -7.2333 -6.6614 -6.6614 -6.3941 -6.3941 -5.9109 -5.9109 -5.1904 -5.1904 -5.1665 -5.1665 -5.0706 -5.0706 -5.0343 -5.0343 -4.9108 -4.9108 -4.7540 -4.7540 -2.8530 -2.8530 -2.7480 -2.7480 -2.6645 -2.6645 -2.5351 -2.5351 -2.4446 -2.4446 -2.3970 -2.3970 -2.2316 -2.2316 -2.0297 -2.0297 -1.8781 -1.8781 -1.8174 -1.8174 -1.3038 -1.3038 -1.2623 -1.2623 -1.2308 -1.2308 -1.1316 -1.1316 -1.0833 -1.0833 -0.9719 -0.9719 7.0346 7.0346 8.4625 8.4625 8.8870 8.8870 9.7094 9.7094 10.1425 10.1425 10.3996 10.3996 10.9834 10.9834 11.7214 11.7214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2362 0.4580 ( 6508 PWs) bands (ev): -23.1457 -23.1457 -23.1025 -23.1025 -21.9217 -21.9217 -21.6567 -21.6567 -21.6489 -21.6489 -21.5922 -21.5922 -21.5258 -21.5258 -21.5085 -21.5085 -21.3902 -21.3902 -16.5421 -16.5421 -10.4173 -10.4173 -9.1679 -9.1679 -9.0437 -9.0437 -7.2093 -7.2093 -6.7564 -6.7564 -6.3995 -6.3995 -5.8121 -5.8121 -5.2494 -5.2494 -5.1496 -5.1496 -5.0525 -5.0525 -4.9980 -4.9980 -4.8963 -4.8963 -4.8048 -4.8048 -2.8773 -2.8773 -2.7303 -2.7303 -2.6663 -2.6663 -2.5496 -2.5496 -2.5033 -2.5033 -2.3117 -2.3117 -2.2548 -2.2548 -2.0261 -2.0261 -1.8764 -1.8764 -1.7983 -1.7983 -1.3095 -1.3095 -1.2775 -1.2775 -1.2253 -1.2253 -1.1360 -1.1360 -1.0465 -1.0465 -0.9995 -0.9995 7.0184 7.0184 8.7420 8.7420 8.9559 8.9559 9.2797 9.2797 10.0960 10.0960 10.5252 10.5252 11.2198 11.2198 11.3817 11.3817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2362-0.2232 ( 6517 PWs) bands (ev): -23.1564 -23.1564 -23.0931 -23.0931 -21.8994 -21.8994 -21.6774 -21.6774 -21.6469 -21.6469 -21.6031 -21.6031 -21.5273 -21.5273 -21.4959 -21.4959 -21.3932 -21.3932 -16.5430 -16.5430 -10.4144 -10.4144 -9.1695 -9.1695 -9.0324 -9.0324 -7.2119 -7.2119 -6.7728 -6.7728 -6.3795 -6.3795 -5.8155 -5.8155 -5.2456 -5.2456 -5.0921 -5.0921 -5.0851 -5.0851 -5.0143 -5.0143 -4.8901 -4.8901 -4.8560 -4.8560 -2.8960 -2.8960 -2.7583 -2.7583 -2.6129 -2.6129 -2.5420 -2.5420 -2.4890 -2.4890 -2.2967 -2.2967 -2.2048 -2.2048 -2.0363 -2.0363 -1.9100 -1.9100 -1.7969 -1.7969 -1.3324 -1.3324 -1.3040 -1.3040 -1.2347 -1.2347 -1.1286 -1.1286 -1.0465 -1.0465 -0.9774 -0.9774 7.0308 7.0308 8.4389 8.4389 9.2097 9.2097 9.4952 9.4952 9.9806 9.9806 10.7388 10.7388 11.0786 11.0786 11.3237 11.3237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2362 0.0039 ( 6497 PWs) bands (ev): -23.1667 -23.1667 -23.0887 -23.0887 -21.8780 -21.8780 -21.6532 -21.6532 -21.6396 -21.6396 -21.6051 -21.6051 -21.5430 -21.5430 -21.5053 -21.5053 -21.4137 -21.4137 -16.5429 -16.5429 -10.4112 -10.4112 -9.1730 -9.1730 -9.0395 -9.0395 -7.2366 -7.2366 -6.6654 -6.6654 -6.4122 -6.4122 -5.8661 -5.8661 -5.2243 -5.2243 -5.1752 -5.1752 -5.0685 -5.0685 -5.0483 -5.0483 -4.8523 -4.8523 -4.7934 -4.7934 -2.8752 -2.8752 -2.7822 -2.7822 -2.6297 -2.6297 -2.5734 -2.5734 -2.4734 -2.4734 -2.3271 -2.3271 -2.1609 -2.1609 -2.0534 -2.0534 -1.9049 -1.9049 -1.7800 -1.7800 -1.3108 -1.3108 -1.2865 -1.2865 -1.2508 -1.2508 -1.1524 -1.1524 -1.0477 -1.0477 -0.9680 -0.9680 7.0467 7.0467 8.2223 8.2223 9.1348 9.1348 9.8490 9.8490 10.0830 10.0830 10.6193 10.6193 11.0092 11.0092 11.2612 11.2612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4353 0.3016 ( 6503 PWs) bands (ev): -23.1449 -23.1449 -23.1000 -23.1000 -21.8257 -21.8257 -21.6709 -21.6709 -21.6375 -21.6375 -21.6246 -21.6246 -21.5589 -21.5589 -21.5201 -21.5201 -21.4191 -21.4191 -16.5468 -16.5468 -10.4186 -10.4186 -9.1325 -9.1325 -9.0235 -9.0235 -7.2205 -7.2205 -6.5910 -6.5910 -6.4929 -6.4929 -5.8890 -5.8890 -5.2209 -5.2209 -5.1259 -5.1259 -5.0838 -5.0838 -4.9988 -4.9988 -4.9263 -4.9263 -4.7709 -4.7709 -2.8636 -2.8636 -2.7407 -2.7407 -2.6826 -2.6826 -2.5692 -2.5692 -2.4706 -2.4706 -2.3836 -2.3836 -2.2793 -2.2793 -1.9451 -1.9451 -1.8806 -1.8806 -1.8403 -1.8403 -1.2963 -1.2963 -1.2663 -1.2663 -1.2303 -1.2303 -1.1636 -1.1636 -1.0736 -1.0736 -0.9700 -0.9700 6.8097 6.8097 8.8416 8.8416 8.9981 8.9981 9.7222 9.7222 9.9459 9.9459 10.4223 10.4223 10.9793 10.9793 11.4741 11.4741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4353 0.5287 ( 6501 PWs) bands (ev): -23.1493 -23.1493 -23.0908 -23.0908 -21.8485 -21.8485 -21.6837 -21.6837 -21.6534 -21.6534 -21.6090 -21.6090 -21.5355 -21.5355 -21.5165 -21.5165 -21.4147 -21.4147 -16.5470 -16.5470 -10.4192 -10.4192 -9.1329 -9.1329 -9.0175 -9.0175 -7.2001 -7.2001 -6.7047 -6.7047 -6.4183 -6.4183 -5.8439 -5.8439 -5.2257 -5.2257 -5.1370 -5.1370 -5.0586 -5.0586 -4.9970 -4.9970 -4.9307 -4.9307 -4.8249 -4.8249 -2.9333 -2.9333 -2.7144 -2.7144 -2.6794 -2.6794 -2.5096 -2.5096 -2.4675 -2.4675 -2.3862 -2.3862 -2.2405 -2.2405 -1.9881 -1.9881 -1.8697 -1.8697 -1.8211 -1.8211 -1.3206 -1.3206 -1.2882 -1.2882 -1.2377 -1.2377 -1.1278 -1.1278 -1.0904 -1.0904 -0.9679 -0.9679 6.8162 6.8162 8.8640 8.8640 9.1367 9.1367 9.7546 9.7546 9.9476 9.9476 10.3849 10.3849 10.9030 10.9030 11.4629 11.4629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4353-0.1525 ( 6516 PWs) bands (ev): -23.1438 -23.1438 -23.0953 -23.0953 -21.8573 -21.8573 -21.6844 -21.6844 -21.6507 -21.6507 -21.6134 -21.6134 -21.5330 -21.5330 -21.5081 -21.5081 -21.4151 -21.4151 -16.5483 -16.5483 -10.4247 -10.4247 -9.1334 -9.1334 -9.0092 -9.0092 -7.2253 -7.2253 -6.6150 -6.6150 -6.4232 -6.4232 -5.8621 -5.8621 -5.2341 -5.2341 -5.1493 -5.1493 -5.1178 -5.1178 -5.0379 -5.0379 -4.8990 -4.8990 -4.7889 -4.7889 -2.9318 -2.9318 -2.7403 -2.7403 -2.6886 -2.6886 -2.5498 -2.5498 -2.4540 -2.4540 -2.3693 -2.3693 -2.1507 -2.1507 -2.0283 -2.0283 -1.8693 -1.8693 -1.8007 -1.8007 -1.3451 -1.3451 -1.2735 -1.2735 -1.2342 -1.2342 -1.1753 -1.1753 -1.0597 -1.0597 -0.9655 -0.9655 6.8292 6.8292 8.7672 8.7672 9.3053 9.3053 9.8682 9.8682 10.0562 10.0562 10.5258 10.5258 10.7851 10.7851 11.0236 11.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4353 0.0746 ( 6501 PWs) bands (ev): -23.1356 -23.1356 -23.1084 -23.1084 -21.8333 -21.8333 -21.6785 -21.6785 -21.6340 -21.6340 -21.6141 -21.6141 -21.5684 -21.5684 -21.5137 -21.5137 -21.4154 -21.4154 -16.5480 -16.5480 -10.4238 -10.4238 -9.1332 -9.1332 -9.0154 -9.0154 -7.2465 -7.2465 -6.5595 -6.5595 -6.3941 -6.3941 -5.9529 -5.9529 -5.2098 -5.2098 -5.2028 -5.2028 -5.0566 -5.0566 -5.0437 -5.0437 -4.9064 -4.9064 -4.7679 -4.7679 -2.8585 -2.8585 -2.7517 -2.7517 -2.7081 -2.7081 -2.5233 -2.5233 -2.5028 -2.5028 -2.4196 -2.4196 -2.1588 -2.1588 -1.9940 -1.9940 -1.8772 -1.8772 -1.8257 -1.8257 -1.3178 -1.3178 -1.2700 -1.2700 -1.2299 -1.2299 -1.1782 -1.1782 -1.0595 -1.0595 -0.9654 -0.9654 6.8223 6.8223 8.7353 8.7353 9.1517 9.1517 9.8691 9.8691 10.1541 10.1541 10.3297 10.3297 10.7600 10.7600 11.4454 11.4454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3614 0.0187 ( 6493 PWs) bands (ev): -23.1660 -23.1660 -23.0818 -23.0818 -21.7891 -21.7891 -21.6814 -21.6814 -21.6444 -21.6444 -21.6251 -21.6251 -21.5567 -21.5567 -21.5171 -21.5171 -21.4407 -21.4407 -16.5483 -16.5483 -10.4144 -10.4144 -9.1354 -9.1354 -9.0054 -9.0054 -7.2107 -7.2107 -6.5993 -6.5993 -6.4640 -6.4640 -5.9525 -5.9525 -5.2153 -5.2153 -5.1584 -5.1584 -5.0645 -5.0645 -4.9921 -4.9921 -4.9141 -4.9141 -4.8113 -4.8113 -2.8758 -2.8758 -2.7491 -2.7491 -2.6409 -2.6409 -2.5106 -2.5106 -2.4799 -2.4799 -2.4169 -2.4169 -2.2737 -2.2737 -1.9420 -1.9420 -1.8736 -1.8736 -1.8289 -1.8289 -1.3070 -1.3070 -1.2674 -1.2674 -1.2238 -1.2238 -1.1597 -1.1597 -1.0839 -1.0839 -0.9652 -0.9652 6.7743 6.7743 8.4935 8.4935 9.1884 9.1884 9.8974 9.8974 10.0631 10.0631 10.5440 10.5440 11.0549 11.0549 11.6629 11.6629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3614 0.2458 ( 6509 PWs) bands (ev): -23.1530 -23.1530 -23.0895 -23.0895 -21.8411 -21.8411 -21.6774 -21.6774 -21.6373 -21.6373 -21.6213 -21.6213 -21.5365 -21.5365 -21.5199 -21.5199 -21.4253 -21.4253 -16.5490 -16.5490 -10.4234 -10.4234 -9.1352 -9.1352 -9.0010 -9.0010 -7.2100 -7.2100 -6.5320 -6.5320 -6.4673 -6.4673 -5.9764 -5.9764 -5.2224 -5.2224 -5.1710 -5.1710 -5.0489 -5.0489 -5.0394 -5.0394 -4.9121 -4.9121 -4.8190 -4.8190 -2.9139 -2.9139 -2.7402 -2.7402 -2.6053 -2.6053 -2.5313 -2.5313 -2.4468 -2.4468 -2.4090 -2.4090 -2.2144 -2.2144 -2.0345 -2.0345 -1.8573 -1.8573 -1.8045 -1.8045 -1.3434 -1.3434 -1.2794 -1.2794 -1.2246 -1.2246 -1.1385 -1.1385 -1.0855 -1.0855 -0.9569 -0.9569 6.8052 6.8052 8.7104 8.7104 9.1679 9.1679 9.9417 9.9417 10.1551 10.1551 10.4603 10.4603 10.8466 10.8466 11.1549 11.1549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3614-0.4354 ( 6507 PWs) bands (ev): -23.1285 -23.1285 -23.1102 -23.1102 -21.8733 -21.8733 -21.6840 -21.6840 -21.6289 -21.6289 -21.6143 -21.6143 -21.5363 -21.5363 -21.5098 -21.5098 -21.4149 -21.4149 -16.5503 -16.5503 -10.4331 -10.4331 -9.1327 -9.1327 -8.9925 -8.9925 -7.2387 -7.2387 -6.4753 -6.4753 -6.4098 -6.4098 -6.0226 -6.0226 -5.2627 -5.2627 -5.2325 -5.2325 -5.0636 -5.0636 -5.0368 -5.0368 -4.8873 -4.8873 -4.7571 -4.7571 -2.8923 -2.8923 -2.7303 -2.7303 -2.6941 -2.6941 -2.5516 -2.5516 -2.4723 -2.4723 -2.4216 -2.4216 -2.1624 -2.1624 -2.0151 -2.0151 -1.8362 -1.8362 -1.8040 -1.8040 -1.3307 -1.3307 -1.2619 -1.2619 -1.2224 -1.2224 -1.1813 -1.1813 -1.0506 -1.0506 -0.9737 -0.9737 6.8113 6.8113 8.8602 8.8602 9.2641 9.2641 9.8043 9.8043 10.0568 10.0568 10.4704 10.4704 10.6922 10.6922 11.1364 11.1364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3614-0.2083 ( 6502 PWs) bands (ev): -23.1459 -23.1459 -23.0991 -23.0991 -21.8167 -21.8167 -21.6849 -21.6849 -21.6468 -21.6468 -21.6112 -21.6112 -21.5733 -21.5733 -21.5072 -21.5072 -21.4162 -21.4162 -16.5496 -16.5496 -10.4247 -10.4247 -9.1333 -9.1333 -8.9968 -8.9968 -7.2369 -7.2369 -6.5407 -6.5407 -6.4195 -6.4195 -5.9875 -5.9875 -5.2532 -5.2532 -5.1490 -5.1490 -5.0845 -5.0845 -5.0078 -5.0078 -4.9419 -4.9419 -4.7717 -4.7717 -2.8426 -2.8426 -2.7309 -2.7309 -2.6809 -2.6809 -2.6000 -2.6000 -2.4615 -2.4615 -2.3629 -2.3629 -2.2517 -2.2517 -1.9608 -1.9608 -1.8633 -1.8633 -1.8385 -1.8385 -1.3239 -1.3239 -1.2625 -1.2625 -1.2028 -1.2028 -1.1357 -1.1357 -1.1060 -1.1060 -0.9673 -0.9673 6.7827 6.7827 8.6392 8.6392 9.2176 9.2176 9.7989 9.7989 10.1041 10.1041 10.4962 10.4962 10.7578 10.7578 11.6225 11.6225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1622 0.0895 ( 6490 PWs) bands (ev): -23.1814 -23.1814 -23.0782 -23.0782 -21.8479 -21.8479 -21.6614 -21.6614 -21.6309 -21.6309 -21.6090 -21.6090 -21.5389 -21.5389 -21.5107 -21.5107 -21.4352 -21.4352 -16.5446 -16.5446 -10.4090 -10.4090 -9.1674 -9.1674 -9.0283 -9.0283 -7.2174 -7.2174 -6.5668 -6.5668 -6.4645 -6.4645 -6.0258 -6.0258 -5.2256 -5.2256 -5.1562 -5.1562 -5.0686 -5.0686 -4.9989 -4.9989 -4.8802 -4.8802 -4.8033 -4.8033 -2.8540 -2.8540 -2.7687 -2.7687 -2.6044 -2.6044 -2.5430 -2.5430 -2.4617 -2.4617 -2.3976 -2.3976 -2.2402 -2.2402 -2.0106 -2.0106 -1.8463 -1.8463 -1.7855 -1.7855 -1.3069 -1.3069 -1.2684 -1.2684 -1.2416 -1.2416 -1.1265 -1.1265 -1.0819 -1.0819 -0.9701 -0.9701 6.9427 6.9427 8.1900 8.1900 9.1232 9.1232 9.8475 9.8475 10.1326 10.1326 10.6817 10.6817 11.2308 11.2308 11.6552 11.6552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1622 0.3165 ( 6498 PWs) bands (ev): -23.1523 -23.1523 -23.0997 -23.0997 -21.9109 -21.9109 -21.6499 -21.6499 -21.6316 -21.6316 -21.6022 -21.6022 -21.5296 -21.5296 -21.5075 -21.5075 -21.4081 -21.4081 -16.5454 -16.5454 -10.4243 -10.4243 -9.1646 -9.1646 -9.0239 -9.0239 -7.2246 -7.2246 -6.5405 -6.5405 -6.3919 -6.3919 -6.0585 -6.0585 -5.2649 -5.2649 -5.1671 -5.1671 -5.0738 -5.0738 -5.0114 -5.0114 -4.8899 -4.8899 -4.7935 -4.7935 -2.8625 -2.8625 -2.7125 -2.7125 -2.6122 -2.6122 -2.5456 -2.5456 -2.4897 -2.4897 -2.3871 -2.3871 -2.2075 -2.2075 -2.0467 -2.0467 -1.8560 -1.8560 -1.7987 -1.7987 -1.3002 -1.3002 -1.2775 -1.2775 -1.2390 -1.2390 -1.1565 -1.1565 -1.0360 -1.0360 -0.9722 -0.9722 7.0018 7.0018 8.5317 8.5317 8.9144 8.9144 9.6619 9.6619 10.1340 10.1340 10.7788 10.7788 10.8860 10.8860 11.4734 11.4734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1622-0.3647 ( 6496 PWs) bands (ev): -23.1379 -23.1379 -23.1111 -23.1111 -21.9221 -21.9221 -21.6583 -21.6583 -21.6363 -21.6363 -21.6028 -21.6028 -21.5322 -21.5322 -21.4981 -21.4981 -21.3923 -21.3923 -16.5462 -16.5462 -10.4278 -10.4278 -9.1649 -9.1649 -9.0115 -9.0115 -7.2344 -7.2344 -6.5645 -6.5645 -6.4259 -6.4259 -5.9671 -5.9671 -5.2464 -5.2464 -5.1960 -5.1960 -5.0850 -5.0850 -5.0235 -5.0235 -4.8934 -4.8934 -4.7911 -4.7911 -2.8187 -2.8187 -2.7066 -2.7066 -2.6687 -2.6687 -2.6204 -2.6204 -2.4934 -2.4934 -2.2802 -2.2802 -2.2232 -2.2232 -2.0196 -2.0196 -1.8641 -1.8641 -1.8210 -1.8210 -1.3509 -1.3509 -1.2396 -1.2396 -1.1997 -1.1997 -1.1598 -1.1598 -1.0618 -1.0618 -0.9689 -0.9689 6.9868 6.9868 8.6645 8.6645 9.0851 9.0851 9.2793 9.2793 10.1220 10.1220 10.6795 10.6795 10.9070 10.9070 11.7191 11.7191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1622-0.1376 ( 6497 PWs) bands (ev): -23.1743 -23.1743 -23.0825 -23.0825 -21.8591 -21.8591 -21.6718 -21.6718 -21.6436 -21.6436 -21.5984 -21.5984 -21.5491 -21.5491 -21.4968 -21.4968 -21.4175 -21.4175 -16.5453 -16.5453 -10.4125 -10.4125 -9.1676 -9.1676 -9.0161 -9.0161 -7.2275 -7.2275 -6.6538 -6.6538 -6.4000 -6.4000 -5.9656 -5.9656 -5.2422 -5.2422 -5.1092 -5.1092 -5.0616 -5.0616 -5.0525 -5.0525 -4.9049 -4.9049 -4.8107 -4.8107 -2.8234 -2.8234 -2.7429 -2.7429 -2.6652 -2.6652 -2.5628 -2.5628 -2.4815 -2.4815 -2.3312 -2.3312 -2.2374 -2.2374 -2.0018 -2.0018 -1.8571 -1.8571 -1.7978 -1.7978 -1.3278 -1.3278 -1.2569 -1.2569 -1.2258 -1.2258 -1.1373 -1.1373 -1.0664 -1.0664 -0.9796 -0.9796 6.9307 6.9307 8.2600 8.2600 9.2194 9.2194 9.6331 9.6331 10.1137 10.1137 10.6369 10.6369 11.1062 11.1062 11.9063 11.9063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.4348 ev ! total energy = -451.20844769 Ry Harris-Foulkes estimate = -451.20844769 Ry estimated scf accuracy < 7.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -281.18657281 Ry hartree contribution = 178.19524282 Ry xc contribution = -99.16958899 Ry ewald contribution = -249.04752871 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BH3NF4.save init_run : 4.08s CPU 4.17s WALL ( 1 calls) electrons : 121.77s CPU 123.38s WALL ( 1 calls) Called by init_run: wfcinit : 3.78s CPU 3.84s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 107.84s CPU 109.25s WALL ( 9 calls) sum_band : 13.58s CPU 13.75s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.05s WALL ( 10 calls) newd : 0.24s CPU 0.24s WALL ( 10 calls) mix_rho : 0.03s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.32s WALL ( 969 calls) cegterg : 105.59s CPU 106.95s WALL ( 459 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.58s WALL ( 459 calls) addusdens : 0.21s CPU 0.21s WALL ( 9 calls) Called by *egterg: h_psi : 65.52s CPU 66.40s WALL ( 1836 calls) s_psi : 3.29s CPU 3.42s WALL ( 1836 calls) g_psi : 0.16s CPU 0.17s WALL ( 1326 calls) cdiaghg : 25.72s CPU 25.78s WALL ( 1785 calls) cegterg:over : 5.41s CPU 5.26s WALL ( 1326 calls) cegterg:upda : 3.41s CPU 3.69s WALL ( 1326 calls) cegterg:last : 1.39s CPU 1.49s WALL ( 459 calls) cdiaghg:chol : 1.52s CPU 1.53s WALL ( 1785 calls) cdiaghg:inve : 0.92s CPU 1.10s WALL ( 1785 calls) cdiaghg:para : 1.92s CPU 2.00s WALL ( 3570 calls) Called by h_psi: h_psi:vloc : 56.50s CPU 57.44s WALL ( 1836 calls) h_psi:vnl : 8.78s CPU 8.68s WALL ( 1836 calls) add_vuspsi : 3.77s CPU 3.92s WALL ( 1836 calls) General routines calbec : 6.73s CPU 6.42s WALL ( 2295 calls) fft : 0.07s CPU 0.10s WALL ( 294 calls) ffts : 0.01s CPU 0.02s WALL ( 76 calls) fftw : 62.76s CPU 63.69s WALL ( 575892 calls) interpolate : 0.04s CPU 0.05s WALL ( 76 calls) Parallel routines fft_scatter : 21.97s CPU 22.47s WALL ( 576262 calls) PWSCF : 2m12.03s CPU 2m16.29s WALL This run was terminated on: 14:25:20 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=