Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 3:35 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 41 11 2383 1186 181 Max 66 42 12 2390 1208 187 Sum 2373 1489 427 85913 42989 6641 bravais-lattice index = 14 lattice parameter (alat) = 9.7235 a.u. unit-cell volume = 900.8955 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 9.723513 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.110995 celldm(5)= -0.110995 celldm(6)= -0.110995 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.110995 0.993821 0.000000 ) a(3) = ( -0.110995 -0.124081 0.986045 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.111685 0.126620 ) b(2) = ( 0.000000 1.006217 0.126620 ) b(3) = ( 0.000000 0.000000 1.014153 ) PseudoPot. # 1 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. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Sb 5.00 121.76000 Sb( 1.00) Rb 9.00 85.46780 Rb( 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= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2028306), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4056611), wk = 0.0160000 k( 4) = ( 0.0000000 0.2012435 0.0253239), wk = 0.0160000 k( 5) = ( 0.0000000 0.2012435 0.2281545), wk = 0.0160000 k( 6) = ( 0.0000000 0.2012435 0.4309851), wk = 0.0160000 k( 7) = ( 0.0000000 0.2012435 -0.3803372), wk = 0.0160000 k( 8) = ( 0.0000000 0.2012435 -0.1775066), wk = 0.0160000 k( 9) = ( 0.0000000 0.4024870 0.0506479), wk = 0.0160000 k( 10) = ( 0.0000000 0.4024870 0.2534784), wk = 0.0160000 k( 11) = ( 0.0000000 0.4024870 0.4563090), wk = 0.0160000 k( 12) = ( 0.0000000 0.4024870 -0.3550133), wk = 0.0160000 k( 13) = ( 0.0000000 0.4024870 -0.1521827), wk = 0.0160000 k( 14) = ( 0.2000000 0.0223369 0.0253239), wk = 0.0160000 k( 15) = ( 0.2000000 0.0223369 0.2281545), wk = 0.0160000 k( 16) = ( 0.2000000 0.0223369 0.4309851), wk = 0.0160000 k( 17) = ( 0.2000000 0.0223369 -0.3803372), wk = 0.0160000 k( 18) = ( 0.2000000 0.0223369 -0.1775066), wk = 0.0160000 k( 19) = ( 0.2000000 0.2235804 0.0506479), wk = 0.0160000 k( 20) = ( 0.2000000 0.2235804 0.2534784), wk = 0.0160000 k( 21) = ( 0.2000000 0.2235804 0.4563090), wk = 0.0160000 k( 22) = ( 0.2000000 0.2235804 -0.3550133), wk = 0.0160000 k( 23) = ( 0.2000000 0.2235804 -0.1521827), wk = 0.0160000 k( 24) = ( 0.2000000 0.4248239 0.0759718), wk = 0.0160000 k( 25) = ( 0.2000000 0.4248239 0.2788024), wk = 0.0160000 k( 26) = ( 0.2000000 0.4248239 0.4816329), wk = 0.0160000 k( 27) = ( 0.2000000 0.4248239 -0.3296894), wk = 0.0160000 k( 28) = ( 0.2000000 0.4248239 -0.1268588), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3801500 -0.0253239), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3801500 0.1775066), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3801500 0.3803372), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3801500 -0.4309851), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3801500 -0.2281545), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1789065 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1789065 0.2028306), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1789065 0.4056611), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1789065 -0.4056611), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1789065 -0.2028306), wk = 0.0160000 k( 39) = ( 0.4000000 0.0446739 0.0506479), wk = 0.0160000 k( 40) = ( 0.4000000 0.0446739 0.2534784), wk = 0.0160000 k( 41) = ( 0.4000000 0.0446739 0.4563090), wk = 0.0160000 k( 42) = ( 0.4000000 0.0446739 -0.3550133), wk = 0.0160000 k( 43) = ( 0.4000000 0.0446739 -0.1521827), wk = 0.0160000 k( 44) = ( 0.4000000 0.2459174 0.0759718), wk = 0.0160000 k( 45) = ( 0.4000000 0.2459174 0.2788024), wk = 0.0160000 k( 46) = ( 0.4000000 0.2459174 0.4816329), wk = 0.0160000 k( 47) = ( 0.4000000 0.2459174 -0.3296894), wk = 0.0160000 k( 48) = ( 0.4000000 0.2459174 -0.1268588), wk = 0.0160000 k( 49) = ( 0.4000000 0.4471609 0.1012957), wk = 0.0160000 k( 50) = ( 0.4000000 0.4471609 0.3041263), wk = 0.0160000 k( 51) = ( 0.4000000 0.4471609 0.5069569), wk = 0.0160000 k( 52) = ( 0.4000000 0.4471609 -0.3043654), wk = 0.0160000 k( 53) = ( 0.4000000 0.4471609 -0.1015349), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3578131 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3578131 0.2028306), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3578131 0.4056611), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3578131 -0.4056611), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3578131 -0.2028306), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1565696 0.0253239), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1565696 0.2281545), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1565696 0.4309851), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1565696 -0.3803372), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1565696 -0.1775066), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 85913 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 42989 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 310, 68) NL pseudopotentials 0.36 Mb ( 155, 152) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2387) G-vector shells 0.01 Mb ( 1927) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.29 Mb ( 310, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.32 Mb ( 152, 2, 68) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 55.97657, renormalised to 56.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 54.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 18.9 secs total energy = -371.35009284 Ry Harris-Foulkes estimate = -372.19814661 Ry estimated scf accuracy < 1.13672823 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 2.9 total cpu time spent up to now is 30.5 secs total energy = -371.64336310 Ry Harris-Foulkes estimate = -372.16727494 Ry estimated scf accuracy < 1.04996137 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-03, avg # of iterations = 2.0 total cpu time spent up to now is 40.2 secs total energy = -371.86232654 Ry Harris-Foulkes estimate = -371.86345780 Ry estimated scf accuracy < 0.00560260 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 6.7 negative rho (up, down): 1.004E-04 0.000E+00 total cpu time spent up to now is 58.3 secs total energy = -371.86496370 Ry Harris-Foulkes estimate = -371.86465208 Ry estimated scf accuracy < 0.00045898 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-07, avg # of iterations = 3.3 total cpu time spent up to now is 70.0 secs total energy = -371.86321214 Ry Harris-Foulkes estimate = -371.86552471 Ry estimated scf accuracy < 0.00078186 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-07, avg # of iterations = 2.8 total cpu time spent up to now is 80.6 secs total energy = -371.86418713 Ry Harris-Foulkes estimate = -371.86431126 Ry estimated scf accuracy < 0.00007123 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 2.0 total cpu time spent up to now is 90.1 secs total energy = -371.86427806 Ry Harris-Foulkes estimate = -371.86426824 Ry estimated scf accuracy < 0.00000356 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-09, avg # of iterations = 2.0 total cpu time spent up to now is 100.3 secs total energy = -371.86428269 Ry Harris-Foulkes estimate = -371.86428090 Ry estimated scf accuracy < 0.00000018 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-10, avg # of iterations = 2.3 total cpu time spent up to now is 111.0 secs total energy = -371.86428324 Ry Harris-Foulkes estimate = -371.86428289 Ry estimated scf accuracy < 0.00000022 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-10, avg # of iterations = 2.0 total cpu time spent up to now is 120.1 secs total energy = -371.86428195 Ry Harris-Foulkes estimate = -371.86428331 Ry estimated scf accuracy < 0.00000034 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-10, avg # of iterations = 3.0 total cpu time spent up to now is 130.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5393 PWs) bands (ev): -22.0706 -22.0706 -21.6259 -21.6259 -20.6998 -20.6998 -20.6484 -20.6484 -20.6307 -20.6307 -19.9613 -19.9613 -19.9607 -19.9607 -7.0456 -7.0456 -6.7088 -6.7088 -5.8631 -5.8631 -5.8579 -5.8579 -3.9173 -3.9173 -3.7284 -3.7284 -3.6609 -3.6609 -2.2832 -2.2832 -2.2667 -2.2667 -1.9380 -1.9380 -1.5502 -1.5502 -1.5430 -1.5430 -1.2451 -1.2451 -1.2069 -1.2069 -1.2015 -1.2015 -1.1120 -1.1120 -0.8244 -0.8244 -0.7902 -0.7902 -0.6952 -0.6952 -0.6729 -0.6729 -0.3368 -0.3368 5.3604 5.3604 10.0016 10.0016 11.0156 11.0156 11.2883 11.2920 11.2935 11.5387 11.5387 12.0140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2028 ( 5364 PWs) bands (ev): -22.0476 -22.0476 -21.6410 -21.6410 -20.7070 -20.7070 -20.6526 -20.6526 -20.6273 -20.6273 -19.9696 -19.9696 -19.9568 -19.9568 -7.0912 -7.0912 -6.6611 -6.6611 -5.8618 -5.8618 -5.8079 -5.8079 -3.9568 -3.9568 -3.7666 -3.7666 -3.6996 -3.6996 -2.2580 -2.2580 -2.1593 -2.1593 -1.9272 -1.9272 -1.5829 -1.5829 -1.5112 -1.5112 -1.2694 -1.2694 -1.2488 -1.2488 -1.1821 -1.1821 -1.1054 -1.1054 -0.9658 -0.9658 -0.8124 -0.8124 -0.6584 -0.6584 -0.5985 -0.5985 -0.3572 -0.3572 5.6351 5.6351 9.7663 9.7663 10.7603 10.7603 11.0268 11.0268 11.4847 11.4847 11.6971 11.6971 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 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 0.4057 ( 5368 PWs) bands (ev): -22.0048 -22.0048 -21.6711 -21.6711 -20.7249 -20.7249 -20.6591 -20.6591 -20.6147 -20.6147 -19.9841 -19.9841 -19.9506 -19.9506 -7.1468 -7.1468 -6.6066 -6.6066 -5.8601 -5.8601 -5.7145 -5.7145 -4.0273 -4.0273 -3.8331 -3.8331 -3.7424 -3.7424 -2.2682 -2.2682 -1.9499 -1.9499 -1.8576 -1.8576 -1.5541 -1.5541 -1.4673 -1.4673 -1.4439 -1.4439 -1.3439 -1.3439 -1.2187 -1.2187 -1.1325 -1.1325 -1.0083 -1.0083 -0.8218 -0.8218 -0.6297 -0.6297 -0.5068 -0.5068 -0.3924 -0.3924 6.1327 6.1327 9.2750 9.2750 10.4884 10.4884 11.0666 11.0666 11.5623 11.5623 11.7547 11.7547 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 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 0.2012 0.0253 ( 5364 PWs) bands (ev): -22.0476 -22.0476 -21.6410 -21.6410 -20.7070 -20.7070 -20.6526 -20.6526 -20.6273 -20.6273 -19.9696 -19.9696 -19.9568 -19.9568 -7.0912 -7.0912 -6.6611 -6.6611 -5.8618 -5.8618 -5.8079 -5.8079 -3.9568 -3.9568 -3.7666 -3.7666 -3.6996 -3.6996 -2.2580 -2.2580 -2.1593 -2.1593 -1.9272 -1.9272 -1.5829 -1.5829 -1.5112 -1.5112 -1.2694 -1.2694 -1.2488 -1.2488 -1.1821 -1.1821 -1.1055 -1.1055 -0.9658 -0.9658 -0.8124 -0.8124 -0.6584 -0.6584 -0.5985 -0.5985 -0.3572 -0.3572 5.6351 5.6351 9.7663 9.7663 10.7603 10.7603 11.0268 11.0268 11.4847 11.4847 11.6971 11.6971 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 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 0.2012 0.2282 ( 5366 PWs) bands (ev): -22.0248 -22.0248 -21.6535 -21.6535 -20.7109 -20.7109 -20.6601 -20.6601 -20.6294 -20.6294 -19.9686 -19.9686 -19.9593 -19.9593 -7.0449 -7.0449 -6.6759 -6.6759 -5.8785 -5.8785 -5.8237 -5.8237 -3.9789 -3.9789 -3.7851 -3.7851 -3.6900 -3.6900 -2.1836 -2.1836 -2.1199 -2.1199 -1.9146 -1.9146 -1.5736 -1.5736 -1.5364 -1.5364 -1.3527 -1.3527 -1.2530 -1.2530 -1.1835 -1.1835 -1.0859 -1.0859 -0.9897 -0.9897 -0.9022 -0.9022 -0.6070 -0.6070 -0.5481 -0.5481 -0.3781 -0.3781 5.8908 5.8908 9.6406 9.6406 10.4133 10.4133 10.8983 10.8983 11.7513 11.7513 11.8950 11.8950 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 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 0.2012 0.4310 ( 5365 PWs) bands (ev): -21.9949 -21.9949 -21.6636 -21.6636 -20.7299 -20.7299 -20.6710 -20.6710 -20.6160 -20.6160 -19.9841 -19.9841 -19.9552 -19.9552 -7.0679 -7.0679 -6.6455 -6.6455 -5.8818 -5.8818 -5.7922 -5.7922 -3.9919 -3.9919 -3.8077 -3.8077 -3.6966 -3.6966 -2.2005 -2.2005 -2.0157 -2.0157 -1.8722 -1.8722 -1.6242 -1.6242 -1.5285 -1.5285 -1.4032 -1.4032 -1.2759 -1.2759 -1.1918 -1.1918 -1.1270 -1.1270 -0.9927 -0.9927 -0.9119 -0.9119 -0.6103 -0.6103 -0.4790 -0.4790 -0.4168 -0.4168 6.2450 6.2450 9.4850 9.4850 10.2634 10.2634 11.1129 11.1129 11.6145 11.6145 11.9231 11.9231 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 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 0.2012-0.3803 ( 5376 PWs) bands (ev): -22.0021 -22.0021 -21.6545 -21.6545 -20.7340 -20.7340 -20.6667 -20.6667 -20.6133 -20.6133 -19.9888 -19.9888 -19.9556 -19.9556 -7.1175 -7.1175 -6.6232 -6.6232 -5.8760 -5.8760 -5.7475 -5.7475 -3.9815 -3.9815 -3.7950 -3.7950 -3.7213 -3.7213 -2.2262 -2.2262 -2.0755 -2.0755 -1.8354 -1.8354 -1.6122 -1.6122 -1.5203 -1.5203 -1.3944 -1.3944 -1.2471 -1.2471 -1.2000 -1.2000 -1.1551 -1.1551 -0.9651 -0.9651 -0.8997 -0.8997 -0.6300 -0.6300 -0.4840 -0.4840 -0.4249 -0.4249 6.1846 6.1846 9.5434 9.5434 10.6532 10.6532 11.0472 11.0472 11.4562 11.4562 11.6475 11.6475 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 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 0.2012-0.1775 ( 5370 PWs) bands (ev): -22.0348 -22.0348 -21.6405 -21.6405 -20.7177 -20.7177 -20.6537 -20.6537 -20.6245 -20.6245 -19.9771 -19.9771 -19.9588 -19.9588 -7.1319 -7.1319 -6.6317 -6.6317 -5.8680 -5.8680 -5.7536 -5.7536 -3.9731 -3.9731 -3.7929 -3.7929 -3.6863 -3.6863 -2.2325 -2.2325 -2.0825 -2.0825 -1.9954 -1.9954 -1.6645 -1.6645 -1.5058 -1.5058 -1.2405 -1.2405 -1.1971 -1.1971 -1.1628 -1.1628 -1.0860 -1.0860 -1.0315 -1.0315 -0.8724 -0.8724 -0.6419 -0.6419 -0.5666 -0.5666 -0.3844 -0.3844 5.8015 5.8015 9.7758 9.7758 10.9456 10.9456 11.1987 11.1987 11.2631 11.2631 11.5172 11.5172 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 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 0.4025 0.0506 ( 5368 PWs) bands (ev): -22.0048 -22.0048 -21.6711 -21.6711 -20.7249 -20.7249 -20.6591 -20.6591 -20.6147 -20.6147 -19.9841 -19.9841 -19.9506 -19.9506 -7.1468 -7.1468 -6.6066 -6.6066 -5.8601 -5.8601 -5.7145 -5.7145 -4.0273 -4.0273 -3.8331 -3.8331 -3.7424 -3.7424 -2.2682 -2.2682 -1.9499 -1.9499 -1.8576 -1.8576 -1.5541 -1.5541 -1.4673 -1.4673 -1.4439 -1.4439 -1.3439 -1.3439 -1.2187 -1.2187 -1.1326 -1.1326 -1.0083 -1.0083 -0.8218 -0.8218 -0.6297 -0.6297 -0.5068 -0.5068 -0.3924 -0.3924 6.1327 6.1327 9.2750 9.2750 10.4884 10.4884 11.0666 11.0666 11.5623 11.5623 11.7547 11.7547 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 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 0.4025 0.2535 ( 5365 PWs) bands (ev): -21.9949 -21.9949 -21.6636 -21.6636 -20.7304 -20.7304 -20.6672 -20.6672 -20.6193 -20.6193 -19.9842 -19.9842 -19.9549 -19.9549 -7.0682 -7.0682 -6.6454 -6.6454 -5.8816 -5.8816 -5.7925 -5.7925 -3.9870 -3.9870 -3.7867 -3.7867 -3.7228 -3.7228 -2.2113 -2.2113 -2.0028 -2.0028 -1.8979 -1.8979 -1.5752 -1.5752 -1.5036 -1.5036 -1.4566 -1.4566 -1.2830 -1.2830 -1.1775 -1.1775 -1.1248 -1.1248 -0.9929 -0.9929 -0.9199 -0.9199 -0.5872 -0.5872 -0.4991 -0.4991 -0.4173 -0.4173 6.2443 6.2443 9.4330 9.4330 10.5329 10.5329 10.8440 10.8440 11.5771 11.5771 11.9113 11.9113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4025 0.4563 ( 5367 PWs) bands (ev): -21.9862 -21.9862 -21.6412 -21.6412 -20.7481 -20.7481 -20.6875 -20.6875 -20.6081 -20.6081 -19.9955 -19.9955 -19.9571 -19.9571 -6.9597 -6.9597 -6.7113 -6.7113 -5.9142 -5.9142 -5.8714 -5.8714 -3.9347 -3.9347 -3.7294 -3.7294 -3.6516 -3.6516 -2.2035 -2.2035 -2.1484 -2.1484 -1.8006 -1.8006 -1.6552 -1.6552 -1.5321 -1.5321 -1.4003 -1.4003 -1.2854 -1.2854 -1.2020 -1.2020 -1.0874 -1.0874 -1.0116 -1.0116 -0.9020 -0.9020 -0.6169 -0.6169 -0.4829 -0.4829 -0.4415 -0.4415 6.3669 6.3669 10.0289 10.0289 10.2372 10.2372 11.1130 11.1130 11.4981 11.4981 11.8057 11.8058 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 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 0.4025-0.3550 ( 5390 PWs) bands (ev): -21.9906 -21.9906 -21.6355 -21.6355 -20.7514 -20.7514 -20.6842 -20.6842 -20.6064 -20.6064 -19.9990 -19.9990 -19.9569 -19.9569 -7.0056 -7.0056 -6.6837 -6.6837 -5.9066 -5.9066 -5.8472 -5.8472 -3.9461 -3.9461 -3.7362 -3.7362 -3.6274 -3.6274 -2.2355 -2.2355 -2.1549 -2.1549 -1.7907 -1.7907 -1.6374 -1.6374 -1.5072 -1.5072 -1.4653 -1.4653 -1.2840 -1.2840 -1.1947 -1.1947 -1.0766 -1.0766 -0.9957 -0.9957 -0.8799 -0.8799 -0.6305 -0.6305 -0.4924 -0.4924 -0.4448 -0.4448 6.3312 6.3312 9.9320 9.9320 10.8766 10.8766 10.9709 10.9709 11.2155 11.2155 11.5940 11.5940 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 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 0.4025-0.1522 ( 5376 PWs) bands (ev): -22.0021 -22.0021 -21.6545 -21.6545 -20.7346 -20.7346 -20.6635 -20.6635 -20.6160 -20.6160 -19.9894 -19.9894 -19.9549 -19.9549 -7.1175 -7.1175 -6.6235 -6.6235 -5.8777 -5.8777 -5.7451 -5.7451 -4.0019 -4.0019 -3.8094 -3.8094 -3.6790 -3.6790 -2.2362 -2.2362 -2.0454 -2.0454 -1.8497 -1.8497 -1.6668 -1.6668 -1.5006 -1.5006 -1.4126 -1.4126 -1.2716 -1.2716 -1.1817 -1.1817 -1.1031 -1.1031 -0.9741 -0.9741 -0.8941 -0.8941 -0.6044 -0.6044 -0.5120 -0.5120 -0.4250 -0.4250 6.1799 6.1799 9.5410 9.5410 10.7556 10.7556 11.0514 11.0514 11.3351 11.3351 11.5830 11.5830 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 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 0.0223 0.0253 ( 5364 PWs) bands (ev): -22.0476 -22.0476 -21.6410 -21.6410 -20.7070 -20.7070 -20.6526 -20.6526 -20.6273 -20.6273 -19.9696 -19.9696 -19.9568 -19.9568 -7.0912 -7.0912 -6.6611 -6.6611 -5.8618 -5.8618 -5.8079 -5.8079 -3.9568 -3.9568 -3.7666 -3.7666 -3.6996 -3.6996 -2.2580 -2.2580 -2.1593 -2.1593 -1.9272 -1.9272 -1.5829 -1.5829 -1.5112 -1.5112 -1.2694 -1.2694 -1.2488 -1.2488 -1.1821 -1.1821 -1.1055 -1.1055 -0.9658 -0.9658 -0.8124 -0.8124 -0.6584 -0.6584 -0.5986 -0.5986 -0.3572 -0.3572 5.6351 5.6351 9.7663 9.7663 10.7603 10.7603 11.0268 11.0268 11.4847 11.4847 11.6971 11.6971 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 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 0.0223 0.2282 ( 5366 PWs) bands (ev): -22.0248 -22.0248 -21.6535 -21.6535 -20.7109 -20.7109 -20.6601 -20.6601 -20.6294 -20.6294 -19.9685 -19.9685 -19.9593 -19.9593 -7.0449 -7.0449 -6.6759 -6.6759 -5.8785 -5.8785 -5.8237 -5.8237 -3.9789 -3.9789 -3.7851 -3.7851 -3.6900 -3.6900 -2.1837 -2.1837 -2.1199 -2.1199 -1.9146 -1.9146 -1.5736 -1.5736 -1.5364 -1.5364 -1.3527 -1.3527 -1.2530 -1.2530 -1.1835 -1.1835 -1.0859 -1.0859 -0.9897 -0.9897 -0.9022 -0.9022 -0.6070 -0.6070 -0.5481 -0.5481 -0.3781 -0.3781 5.8908 5.8908 9.6406 9.6406 10.4133 10.4133 10.8983 10.8983 11.7513 11.7513 11.8950 11.8950 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 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 0.0223 0.4310 ( 5365 PWs) bands (ev): -21.9949 -21.9949 -21.6636 -21.6636 -20.7304 -20.7304 -20.6672 -20.6672 -20.6193 -20.6193 -19.9842 -19.9842 -19.9549 -19.9549 -7.0682 -7.0682 -6.6454 -6.6454 -5.8816 -5.8816 -5.7925 -5.7925 -3.9870 -3.9870 -3.7867 -3.7867 -3.7228 -3.7228 -2.2113 -2.2113 -2.0028 -2.0028 -1.8979 -1.8979 -1.5752 -1.5752 -1.5036 -1.5036 -1.4566 -1.4566 -1.2830 -1.2830 -1.1775 -1.1775 -1.1248 -1.1248 -0.9929 -0.9929 -0.9199 -0.9199 -0.5872 -0.5872 -0.4991 -0.4991 -0.4173 -0.4173 6.2443 6.2443 9.4330 9.4330 10.5329 10.5329 10.8440 10.8440 11.5771 11.5771 11.9113 11.9113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0223-0.3803 ( 5376 PWs) bands (ev): -22.0021 -22.0021 -21.6545 -21.6545 -20.7346 -20.7346 -20.6635 -20.6635 -20.6160 -20.6160 -19.9893 -19.9893 -19.9549 -19.9549 -7.1175 -7.1175 -6.6235 -6.6235 -5.8777 -5.8777 -5.7451 -5.7451 -4.0019 -4.0019 -3.8094 -3.8094 -3.6790 -3.6790 -2.2362 -2.2362 -2.0454 -2.0454 -1.8497 -1.8497 -1.6668 -1.6668 -1.5006 -1.5006 -1.4126 -1.4126 -1.2716 -1.2716 -1.1817 -1.1817 -1.1031 -1.1031 -0.9741 -0.9741 -0.8941 -0.8941 -0.6044 -0.6044 -0.5119 -0.5119 -0.4250 -0.4250 6.1799 6.1799 9.5410 9.5410 10.7556 10.7556 11.0514 11.0514 11.3351 11.3351 11.5830 11.5830 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 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 0.0223-0.1775 ( 5370 PWs) bands (ev): -22.0348 -22.0348 -21.6405 -21.6405 -20.7177 -20.7177 -20.6537 -20.6537 -20.6245 -20.6245 -19.9771 -19.9771 -19.9588 -19.9588 -7.1319 -7.1319 -6.6317 -6.6317 -5.8680 -5.8680 -5.7536 -5.7536 -3.9731 -3.9731 -3.7929 -3.7929 -3.6863 -3.6863 -2.2325 -2.2325 -2.0825 -2.0825 -1.9954 -1.9954 -1.6645 -1.6645 -1.5058 -1.5058 -1.2405 -1.2405 -1.1971 -1.1971 -1.1628 -1.1628 -1.0860 -1.0860 -1.0315 -1.0315 -0.8724 -0.8724 -0.6419 -0.6419 -0.5666 -0.5666 -0.3844 -0.3844 5.8014 5.8014 9.7758 9.7758 10.9456 10.9456 11.1987 11.1987 11.2631 11.2631 11.5172 11.5172 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 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 0.2236 0.0506 ( 5366 PWs) bands (ev): -22.0248 -22.0248 -21.6535 -21.6535 -20.7109 -20.7109 -20.6601 -20.6601 -20.6294 -20.6294 -19.9685 -19.9685 -19.9593 -19.9593 -7.0449 -7.0449 -6.6759 -6.6759 -5.8785 -5.8785 -5.8237 -5.8237 -3.9789 -3.9789 -3.7851 -3.7851 -3.6900 -3.6900 -2.1836 -2.1836 -2.1199 -2.1199 -1.9146 -1.9146 -1.5736 -1.5736 -1.5364 -1.5364 -1.3527 -1.3527 -1.2530 -1.2530 -1.1835 -1.1835 -1.0859 -1.0859 -0.9897 -0.9897 -0.9022 -0.9022 -0.6070 -0.6070 -0.5481 -0.5481 -0.3781 -0.3781 5.8908 5.8908 9.6406 9.6406 10.4133 10.4133 10.8983 10.8983 11.7513 11.7513 11.8950 11.8950 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 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 0.2236 0.2535 ( 5372 PWs) bands (ev): -22.0072 -22.0072 -21.6576 -21.6576 -20.7142 -20.7142 -20.6605 -20.6605 -20.6419 -20.6419 -19.9655 -19.9655 -19.9649 -19.9649 -6.9537 -6.9537 -6.7150 -6.7150 -5.8809 -5.8809 -5.8693 -5.8693 -3.9989 -3.9989 -3.7899 -3.7899 -3.7088 -3.7088 -2.1155 -2.1155 -2.1072 -2.1072 -1.9993 -1.9993 -1.5120 -1.5120 -1.5098 -1.5098 -1.3698 -1.3698 -1.2267 -1.2267 -1.2173 -1.2173 -1.0985 -1.0985 -1.0087 -1.0087 -0.9854 -0.9854 -0.5373 -0.5373 -0.5075 -0.5075 -0.3992 -0.3992 6.1196 6.1196 9.7848 9.7848 10.2750 10.2750 10.5104 10.5104 11.9150 11.9154 12.0040 12.0040 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 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 0.2236 0.4563 ( 5369 PWs) bands (ev): -21.9900 -21.9900 -21.6501 -21.6501 -20.7334 -20.7334 -20.6704 -20.6704 -20.6289 -20.6289 -19.9876 -19.9876 -19.9601 -19.9601 -6.9908 -6.9908 -6.6754 -6.6754 -5.8845 -5.8845 -5.8374 -5.8374 -4.0079 -4.0079 -3.7924 -3.7924 -3.7039 -3.7039 -2.1684 -2.1684 -2.1181 -2.1181 -1.8813 -1.8813 -1.5592 -1.5592 -1.5123 -1.5123 -1.3783 -1.3783 -1.2449 -1.2449 -1.1868 -1.1868 -1.1277 -1.1277 -1.0113 -1.0113 -0.9985 -0.9985 -0.5351 -0.5351 -0.4784 -0.4784 -0.4340 -0.4340 6.3705 6.3705 9.7024 9.7024 10.4633 10.4633 10.8302 10.8302 11.5539 11.5539 11.6076 11.6076 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 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 0.2236-0.3550 ( 5386 PWs) bands (ev): -21.9980 -21.9980 -21.6407 -21.6407 -20.7394 -20.7394 -20.6649 -20.6649 -20.6223 -20.6223 -19.9956 -19.9956 -19.9602 -19.9602 -7.0787 -7.0787 -6.6369 -6.6369 -5.8743 -5.8743 -5.7879 -5.7879 -3.9736 -3.9736 -3.7852 -3.7852 -3.6998 -3.6998 -2.1931 -2.1931 -2.1216 -2.1216 -1.8411 -1.8411 -1.5841 -1.5841 -1.5571 -1.5571 -1.4129 -1.4129 -1.2195 -1.2195 -1.2054 -1.2054 -1.1068 -1.1068 -0.9967 -0.9967 -0.9402 -0.9402 -0.5610 -0.5610 -0.5067 -0.5067 -0.4501 -0.4501 6.2683 6.2683 9.7847 9.7847 10.7253 10.7253 11.0870 11.0870 11.3071 11.3071 11.5459 11.5459 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 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 0.2236-0.1522 ( 5371 PWs) bands (ev): -22.0193 -22.0193 -21.6432 -21.6432 -20.7236 -20.7236 -20.6526 -20.6526 -20.6309 -20.6309 -19.9775 -19.9775 -19.9652 -19.9652 -7.1078 -7.1078 -6.6396 -6.6396 -5.8730 -5.8730 -5.7788 -5.7788 -3.9639 -3.9639 -3.7757 -3.7757 -3.6897 -3.6897 -2.1502 -2.1502 -2.0564 -2.0564 -2.0090 -2.0090 -1.6619 -1.6619 -1.5801 -1.5801 -1.2696 -1.2696 -1.1883 -1.1883 -1.1638 -1.1638 -1.0737 -1.0737 -1.0080 -1.0080 -0.9704 -0.9704 -0.5873 -0.5873 -0.5611 -0.5611 -0.4119 -0.4119 5.9744 5.9744 9.7270 9.7270 10.6930 10.6930 11.1597 11.1597 11.5114 11.5114 11.6721 11.6721 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 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 0.4248 0.0760 ( 5365 PWs) bands (ev): -21.9949 -21.9949 -21.6636 -21.6636 -20.7299 -20.7299 -20.6710 -20.6710 -20.6160 -20.6160 -19.9841 -19.9841 -19.9552 -19.9552 -7.0679 -7.0679 -6.6455 -6.6455 -5.8818 -5.8818 -5.7922 -5.7922 -3.9919 -3.9919 -3.8077 -3.8077 -3.6966 -3.6966 -2.2005 -2.2005 -2.0157 -2.0157 -1.8722 -1.8722 -1.6242 -1.6242 -1.5285 -1.5285 -1.4032 -1.4032 -1.2759 -1.2759 -1.1918 -1.1918 -1.1270 -1.1270 -0.9927 -0.9927 -0.9119 -0.9119 -0.6103 -0.6103 -0.4790 -0.4790 -0.4168 -0.4168 6.2450 6.2450 9.4850 9.4850 10.2634 10.2634 11.1129 11.1129 11.6145 11.6145 11.9231 11.9231 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 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 0.4248 0.2788 ( 5369 PWs) bands (ev): -21.9900 -21.9900 -21.6501 -21.6501 -20.7334 -20.7334 -20.6704 -20.6704 -20.6289 -20.6289 -19.9876 -19.9876 -19.9601 -19.9601 -6.9908 -6.9908 -6.6754 -6.6754 -5.8845 -5.8845 -5.8374 -5.8374 -4.0079 -4.0079 -3.7924 -3.7924 -3.7039 -3.7039 -2.1684 -2.1684 -2.1181 -2.1181 -1.8813 -1.8813 -1.5592 -1.5592 -1.5123 -1.5123 -1.3783 -1.3783 -1.2449 -1.2449 -1.1868 -1.1868 -1.1277 -1.1277 -1.0113 -1.0113 -0.9985 -0.9985 -0.5351 -0.5351 -0.4784 -0.4784 -0.4340 -0.4340 6.3705 6.3705 9.7024 9.7024 10.4633 10.4633 10.8302 10.8302 11.5539 11.5539 11.6076 11.6076 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 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 0.4248 0.4816 ( 5370 PWs) bands (ev): -21.9846 -21.9846 -21.6259 -21.6259 -20.7496 -20.7496 -20.6768 -20.6768 -20.6237 -20.6237 -19.9990 -19.9990 -19.9706 -19.9706 -6.9224 -6.9224 -6.7215 -6.7215 -5.9092 -5.9092 -5.8666 -5.8666 -3.9741 -3.9741 -3.7612 -3.7612 -3.6617 -3.6617 -2.2123 -2.2123 -2.0857 -2.0857 -1.8016 -1.8016 -1.6426 -1.6426 -1.5491 -1.5491 -1.3584 -1.3584 -1.3008 -1.3008 -1.1608 -1.1608 -1.1053 -1.1053 -1.0875 -1.0875 -0.9320 -0.9320 -0.5461 -0.5461 -0.4925 -0.4925 -0.4425 -0.4425 6.4708 6.4708 10.1874 10.1874 10.4426 10.4426 10.9364 10.9364 11.3468 11.3468 11.5869 11.5869 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 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 0.4248-0.3297 ( 5394 PWs) bands (ev): -21.9862 -21.9862 -21.6252 -21.6252 -20.7531 -20.7531 -20.6711 -20.6711 -20.6205 -20.6205 -20.0024 -20.0024 -19.9719 -19.9719 -6.9852 -6.9852 -6.6943 -6.6943 -5.9083 -5.9083 -5.8517 -5.8517 -3.9336 -3.9336 -3.7439 -3.7439 -3.6404 -3.6404 -2.1630 -2.1630 -2.0940 -2.0940 -1.7973 -1.7973 -1.6920 -1.6920 -1.5215 -1.5215 -1.4714 -1.4714 -1.3025 -1.3025 -1.1441 -1.1441 -1.1101 -1.1101 -1.0682 -1.0682 -0.8744 -0.8744 -0.5770 -0.5770 -0.5148 -0.5148 -0.4574 -0.4574 6.3970 6.3970 10.0768 10.0768 10.7008 10.7008 10.8923 10.8923 11.2467 11.2467 11.7831 11.7831 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 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 0.4248-0.1269 ( 5391 PWs) bands (ev): -21.9926 -21.9926 -21.6488 -21.6488 -20.7395 -20.7395 -20.6612 -20.6612 -20.6237 -20.6237 -19.9857 -19.9857 -19.9691 -19.9691 -7.0653 -7.0653 -6.6565 -6.6565 -5.8982 -5.8982 -5.7998 -5.7998 -3.9509 -3.9509 -3.7778 -3.7778 -3.6511 -3.6511 -2.1269 -2.1269 -2.0306 -2.0306 -1.8716 -1.8716 -1.7284 -1.7284 -1.6020 -1.6020 -1.4066 -1.4066 -1.2045 -1.2045 -1.1826 -1.1826 -1.1083 -1.1083 -1.0102 -1.0102 -0.9251 -0.9251 -0.5877 -0.5877 -0.5030 -0.5030 -0.4578 -0.4578 6.2573 6.2573 9.6785 9.6785 10.4893 10.4893 10.9382 10.9382 11.6792 11.6792 11.8924 11.8924 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 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 = 0.2000-0.3802-0.0253 ( 5376 PWs) bands (ev): -22.0021 -22.0021 -21.6545 -21.6545 -20.7340 -20.7340 -20.6667 -20.6667 -20.6133 -20.6133 -19.9888 -19.9888 -19.9556 -19.9556 -7.1175 -7.1175 -6.6232 -6.6232 -5.8760 -5.8760 -5.7475 -5.7475 -3.9815 -3.9815 -3.7950 -3.7950 -3.7213 -3.7213 -2.2261 -2.2261 -2.0755 -2.0755 -1.8354 -1.8354 -1.6122 -1.6122 -1.5203 -1.5203 -1.3944 -1.3944 -1.2471 -1.2471 -1.2000 -1.2000 -1.1551 -1.1551 -0.9651 -0.9651 -0.8997 -0.8997 -0.6300 -0.6300 -0.4840 -0.4840 -0.4249 -0.4249 6.1846 6.1846 9.5434 9.5434 10.6532 10.6532 11.0472 11.0472 11.4562 11.4562 11.6475 11.6475 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 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 = 0.2000-0.3802 0.1775 ( 5386 PWs) bands (ev): -21.9980 -21.9980 -21.6407 -21.6407 -20.7394 -20.7394 -20.6649 -20.6649 -20.6223 -20.6223 -19.9956 -19.9956 -19.9602 -19.9602 -7.0787 -7.0787 -6.6369 -6.6369 -5.8743 -5.8743 -5.7879 -5.7879 -3.9736 -3.9736 -3.7852 -3.7852 -3.6998 -3.6998 -2.1931 -2.1931 -2.1216 -2.1216 -1.8411 -1.8411 -1.5841 -1.5841 -1.5571 -1.5571 -1.4129 -1.4129 -1.2195 -1.2195 -1.2054 -1.2054 -1.1068 -1.1068 -0.9967 -0.9967 -0.9402 -0.9402 -0.5610 -0.5610 -0.5067 -0.5067 -0.4501 -0.4501 6.2683 6.2683 9.7847 9.7847 10.7253 10.7253 11.0870 11.0870 11.3071 11.3071 11.5459 11.5459 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 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 = 0.2000-0.3802 0.3803 ( 5394 PWs) bands (ev): -21.9861 -21.9861 -21.6252 -21.6252 -20.7532 -20.7532 -20.6722 -20.6722 -20.6192 -20.6192 -20.0015 -20.0015 -19.9728 -19.9728 -6.9850 -6.9850 -6.6944 -6.6944 -5.9072 -5.9072 -5.8527 -5.8527 -3.9429 -3.9429 -3.7278 -3.7278 -3.6452 -3.6452 -2.1781 -2.1781 -2.0962 -2.0962 -1.8147 -1.8147 -1.6186 -1.6186 -1.5377 -1.5377 -1.4828 -1.4828 -1.3144 -1.3144 -1.1663 -1.1663 -1.1010 -1.1010 -1.0579 -1.0579 -0.8713 -0.8713 -0.5723 -0.5723 -0.5205 -0.5205 -0.4580 -0.4580 6.3975 6.3975 10.1050 10.1050 10.6591 10.6591 10.8250 10.8250 11.4074 11.4074 11.7784 11.7784 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 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 = 0.2000-0.3802-0.4310 ( 5391 PWs) bands (ev): -21.9827 -21.9827 -21.6304 -21.6304 -20.7523 -20.7523 -20.6713 -20.6713 -20.6197 -20.6197 -19.9956 -19.9956 -19.9780 -19.9780 -6.9739 -6.9739 -6.7089 -6.7089 -5.9123 -5.9123 -5.8699 -5.8699 -3.9151 -3.9151 -3.7097 -3.7097 -3.6448 -3.6448 -2.1178 -2.1178 -2.0600 -2.0600 -1.8604 -1.8604 -1.6694 -1.6694 -1.6084 -1.6084 -1.4242 -1.4242 -1.2972 -1.2972 -1.1678 -1.1678 -1.1237 -1.1237 -1.0591 -1.0591 -0.8597 -0.8597 -0.5831 -0.5831 -0.5253 -0.5253 -0.4613 -0.4613 6.3857 6.3857 10.1471 10.1471 10.3262 10.3262 10.8208 10.8208 11.7157 11.7157 12.0374 12.0374 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 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 = 0.2000-0.3802-0.2282 ( 5391 PWs) bands (ev): -21.9926 -21.9926 -21.6489 -21.6489 -20.7397 -20.7397 -20.6607 -20.6607 -20.6240 -20.6240 -19.9845 -19.9845 -19.9703 -19.9703 -7.0654 -7.0654 -6.6564 -6.6564 -5.8973 -5.8973 -5.8009 -5.8009 -3.9378 -3.9378 -3.7425 -3.7425 -3.7046 -3.7046 -2.1362 -2.1362 -2.0446 -2.0446 -1.8824 -1.8824 -1.6462 -1.6462 -1.5863 -1.5863 -1.4466 -1.4466 -1.2058 -1.2058 -1.1803 -1.1803 -1.1298 -1.1298 -1.0147 -1.0147 -0.9211 -0.9211 -0.5929 -0.5929 -0.4938 -0.4938 -0.4596 -0.4596 6.2596 6.2596 9.6688 9.6688 10.5447 10.5447 10.8500 10.8500 11.7803 11.7803 11.9322 11.9322 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 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 = 0.2000-0.1789 0.0000 ( 5370 PWs) bands (ev): -22.0348 -22.0348 -21.6405 -21.6405 -20.7177 -20.7177 -20.6537 -20.6537 -20.6245 -20.6245 -19.9771 -19.9771 -19.9588 -19.9588 -7.1319 -7.1319 -6.6317 -6.6317 -5.8680 -5.8680 -5.7536 -5.7536 -3.9731 -3.9731 -3.7929 -3.7929 -3.6863 -3.6863 -2.2325 -2.2325 -2.0825 -2.0825 -1.9954 -1.9954 -1.6645 -1.6645 -1.5058 -1.5058 -1.2405 -1.2405 -1.1971 -1.1971 -1.1628 -1.1628 -1.0860 -1.0860 -1.0315 -1.0315 -0.8724 -0.8724 -0.6419 -0.6419 -0.5666 -0.5666 -0.3844 -0.3844 5.8015 5.8015 9.7758 9.7758 10.9456 10.9456 11.1987 11.1987 11.2631 11.2631 11.5172 11.5172 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 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 = 0.2000-0.1789 0.2028 ( 5371 PWs) bands (ev): -22.0193 -22.0193 -21.6432 -21.6432 -20.7236 -20.7236 -20.6526 -20.6526 -20.6309 -20.6309 -19.9775 -19.9775 -19.9652 -19.9652 -7.1078 -7.1078 -6.6396 -6.6396 -5.8730 -5.8730 -5.7788 -5.7788 -3.9639 -3.9639 -3.7757 -3.7757 -3.6897 -3.6897 -2.1502 -2.1502 -2.0564 -2.0564 -2.0090 -2.0090 -1.6619 -1.6619 -1.5800 -1.5800 -1.2696 -1.2696 -1.1883 -1.1883 -1.1639 -1.1639 -1.0737 -1.0737 -1.0080 -1.0080 -0.9704 -0.9704 -0.5873 -0.5873 -0.5611 -0.5611 -0.4119 -0.4119 5.9744 5.9744 9.7270 9.7270 10.6930 10.6930 11.1597 11.1597 11.5114 11.5114 11.6721 11.6721 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 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 = 0.2000-0.1789 0.4057 ( 5391 PWs) bands (ev): -21.9926 -21.9926 -21.6489 -21.6489 -20.7397 -20.7397 -20.6607 -20.6607 -20.6240 -20.6240 -19.9845 -19.9845 -19.9703 -19.9703 -7.0654 -7.0654 -6.6564 -6.6564 -5.8973 -5.8973 -5.8009 -5.8009 -3.9378 -3.9378 -3.7425 -3.7425 -3.7046 -3.7046 -2.1362 -2.1362 -2.0446 -2.0446 -1.8824 -1.8824 -1.6462 -1.6462 -1.5863 -1.5863 -1.4466 -1.4466 -1.2058 -1.2058 -1.1803 -1.1803 -1.1298 -1.1298 -1.0147 -1.0147 -0.9211 -0.9211 -0.5929 -0.5929 -0.4938 -0.4938 -0.4596 -0.4596 6.2596 6.2596 9.6688 9.6688 10.5447 10.5447 10.8500 10.8500 11.7803 11.7803 11.9322 11.9322 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 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 = 0.2000-0.1789-0.4057 ( 5391 PWs) bands (ev): -21.9926 -21.9926 -21.6488 -21.6488 -20.7395 -20.7395 -20.6613 -20.6613 -20.6237 -20.6237 -19.9857 -19.9857 -19.9691 -19.9691 -7.0653 -7.0653 -6.6565 -6.6565 -5.8982 -5.8982 -5.7998 -5.7998 -3.9509 -3.9509 -3.7778 -3.7778 -3.6511 -3.6511 -2.1269 -2.1269 -2.0306 -2.0306 -1.8716 -1.8716 -1.7284 -1.7284 -1.6020 -1.6020 -1.4066 -1.4066 -1.2045 -1.2045 -1.1826 -1.1826 -1.1083 -1.1083 -1.0102 -1.0102 -0.9251 -0.9251 -0.5877 -0.5877 -0.5029 -0.5029 -0.4578 -0.4578 6.2573 6.2573 9.6785 9.6785 10.4893 10.4893 10.9382 10.9382 11.6792 11.6792 11.8924 11.8924 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 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 = 0.2000-0.1789-0.2028 ( 5371 PWs) bands (ev): -22.0193 -22.0193 -21.6432 -21.6432 -20.7236 -20.7236 -20.6526 -20.6526 -20.6309 -20.6309 -19.9775 -19.9775 -19.9653 -19.9653 -7.1078 -7.1078 -6.6396 -6.6396 -5.8730 -5.8730 -5.7788 -5.7788 -3.9639 -3.9639 -3.7757 -3.7757 -3.6897 -3.6897 -2.1502 -2.1502 -2.0564 -2.0564 -2.0090 -2.0090 -1.6619 -1.6619 -1.5800 -1.5800 -1.2696 -1.2696 -1.1883 -1.1883 -1.1638 -1.1638 -1.0737 -1.0737 -1.0080 -1.0080 -0.9704 -0.9704 -0.5873 -0.5873 -0.5611 -0.5611 -0.4119 -0.4119 5.9744 5.9744 9.7270 9.7270 10.6930 10.6930 11.1597 11.1597 11.5114 11.5114 11.6721 11.6721 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 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 0.0447 0.0506 ( 5368 PWs) bands (ev): -22.0048 -22.0048 -21.6711 -21.6711 -20.7249 -20.7249 -20.6591 -20.6591 -20.6147 -20.6147 -19.9841 -19.9841 -19.9506 -19.9506 -7.1468 -7.1468 -6.6066 -6.6066 -5.8601 -5.8601 -5.7145 -5.7145 -4.0273 -4.0273 -3.8331 -3.8331 -3.7424 -3.7424 -2.2682 -2.2682 -1.9499 -1.9499 -1.8576 -1.8576 -1.5541 -1.5541 -1.4673 -1.4673 -1.4439 -1.4439 -1.3438 -1.3438 -1.2187 -1.2187 -1.1326 -1.1326 -1.0083 -1.0083 -0.8218 -0.8218 -0.6297 -0.6297 -0.5068 -0.5068 -0.3924 -0.3924 6.1327 6.1327 9.2750 9.2750 10.4884 10.4884 11.0666 11.0666 11.5623 11.5623 11.7547 11.7547 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 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 0.0447 0.2535 ( 5365 PWs) bands (ev): -21.9949 -21.9949 -21.6636 -21.6636 -20.7299 -20.7299 -20.6710 -20.6710 -20.6160 -20.6160 -19.9841 -19.9841 -19.9552 -19.9552 -7.0679 -7.0679 -6.6455 -6.6455 -5.8818 -5.8818 -5.7922 -5.7922 -3.9919 -3.9919 -3.8077 -3.8077 -3.6966 -3.6966 -2.2005 -2.2005 -2.0157 -2.0157 -1.8722 -1.8722 -1.6242 -1.6242 -1.5285 -1.5285 -1.4032 -1.4032 -1.2759 -1.2759 -1.1918 -1.1918 -1.1270 -1.1270 -0.9927 -0.9927 -0.9119 -0.9119 -0.6103 -0.6103 -0.4790 -0.4790 -0.4168 -0.4168 6.2450 6.2450 9.4850 9.4850 10.2634 10.2634 11.1129 11.1129 11.6145 11.6145 11.9231 11.9231 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 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 0.0447 0.4563 ( 5367 PWs) bands (ev): -21.9862 -21.9862 -21.6412 -21.6412 -20.7481 -20.7481 -20.6875 -20.6875 -20.6081 -20.6081 -19.9955 -19.9955 -19.9571 -19.9571 -6.9597 -6.9597 -6.7113 -6.7113 -5.9142 -5.9142 -5.8714 -5.8714 -3.9347 -3.9347 -3.7294 -3.7294 -3.6516 -3.6516 -2.2035 -2.2035 -2.1484 -2.1484 -1.8006 -1.8006 -1.6552 -1.6552 -1.5321 -1.5321 -1.4003 -1.4003 -1.2854 -1.2854 -1.2020 -1.2020 -1.0874 -1.0874 -1.0116 -1.0116 -0.9020 -0.9020 -0.6169 -0.6169 -0.4829 -0.4829 -0.4415 -0.4415 6.3669 6.3669 10.0289 10.0289 10.2372 10.2372 11.1130 11.1130 11.4981 11.4981 11.8057 11.8058 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 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 0.0447-0.3550 ( 5390 PWs) bands (ev): -21.9906 -21.9906 -21.6355 -21.6355 -20.7514 -20.7514 -20.6842 -20.6842 -20.6064 -20.6064 -19.9990 -19.9990 -19.9570 -19.9570 -7.0056 -7.0056 -6.6837 -6.6837 -5.9066 -5.9066 -5.8472 -5.8472 -3.9461 -3.9461 -3.7362 -3.7362 -3.6274 -3.6274 -2.2355 -2.2355 -2.1549 -2.1549 -1.7907 -1.7907 -1.6374 -1.6374 -1.5072 -1.5072 -1.4653 -1.4653 -1.2840 -1.2840 -1.1947 -1.1947 -1.0766 -1.0766 -0.9957 -0.9957 -0.8799 -0.8799 -0.6305 -0.6305 -0.4924 -0.4924 -0.4448 -0.4448 6.3312 6.3312 9.9320 9.9320 10.8766 10.8766 10.9709 10.9709 11.2155 11.2155 11.5940 11.5940 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 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 0.0447-0.1522 ( 5376 PWs) bands (ev): -22.0021 -22.0021 -21.6545 -21.6545 -20.7340 -20.7340 -20.6667 -20.6667 -20.6133 -20.6133 -19.9888 -19.9888 -19.9556 -19.9556 -7.1175 -7.1175 -6.6232 -6.6232 -5.8760 -5.8760 -5.7475 -5.7475 -3.9815 -3.9815 -3.7950 -3.7950 -3.7213 -3.7213 -2.2262 -2.2262 -2.0755 -2.0755 -1.8354 -1.8354 -1.6122 -1.6122 -1.5203 -1.5203 -1.3944 -1.3944 -1.2471 -1.2471 -1.2000 -1.2000 -1.1551 -1.1551 -0.9651 -0.9651 -0.8997 -0.8997 -0.6300 -0.6300 -0.4840 -0.4840 -0.4249 -0.4249 6.1846 6.1846 9.5434 9.5434 10.6532 10.6532 11.0472 11.0472 11.4562 11.4562 11.6475 11.6475 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 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 0.2459 0.0760 ( 5365 PWs) bands (ev): -21.9949 -21.9949 -21.6636 -21.6636 -20.7304 -20.7304 -20.6672 -20.6672 -20.6193 -20.6193 -19.9842 -19.9842 -19.9549 -19.9549 -7.0682 -7.0682 -6.6454 -6.6454 -5.8816 -5.8816 -5.7925 -5.7925 -3.9870 -3.9870 -3.7867 -3.7867 -3.7228 -3.7228 -2.2113 -2.2113 -2.0028 -2.0028 -1.8979 -1.8979 -1.5752 -1.5752 -1.5036 -1.5036 -1.4566 -1.4566 -1.2830 -1.2830 -1.1775 -1.1775 -1.1248 -1.1248 -0.9929 -0.9929 -0.9199 -0.9199 -0.5872 -0.5872 -0.4991 -0.4991 -0.4173 -0.4173 6.2443 6.2443 9.4330 9.4330 10.5329 10.5329 10.8440 10.8440 11.5771 11.5771 11.9113 11.9113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2459 0.2788 ( 5369 PWs) bands (ev): -21.9900 -21.9900 -21.6501 -21.6501 -20.7334 -20.7334 -20.6704 -20.6704 -20.6289 -20.6289 -19.9876 -19.9876 -19.9601 -19.9601 -6.9908 -6.9908 -6.6754 -6.6754 -5.8845 -5.8845 -5.8374 -5.8374 -4.0079 -4.0079 -3.7924 -3.7924 -3.7039 -3.7039 -2.1684 -2.1684 -2.1181 -2.1181 -1.8813 -1.8813 -1.5592 -1.5592 -1.5123 -1.5123 -1.3783 -1.3783 -1.2449 -1.2449 -1.1868 -1.1868 -1.1277 -1.1277 -1.0113 -1.0113 -0.9985 -0.9985 -0.5351 -0.5351 -0.4784 -0.4784 -0.4340 -0.4340 6.3705 6.3705 9.7024 9.7024 10.4633 10.4633 10.8302 10.8302 11.5539 11.5539 11.6076 11.6076 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 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 0.2459 0.4816 ( 5370 PWs) bands (ev): -21.9846 -21.9846 -21.6259 -21.6259 -20.7496 -20.7496 -20.6768 -20.6768 -20.6236 -20.6236 -19.9990 -19.9990 -19.9706 -19.9706 -6.9224 -6.9224 -6.7215 -6.7215 -5.9092 -5.9092 -5.8666 -5.8666 -3.9741 -3.9741 -3.7612 -3.7612 -3.6617 -3.6617 -2.2123 -2.2123 -2.0857 -2.0857 -1.8016 -1.8016 -1.6426 -1.6426 -1.5491 -1.5491 -1.3584 -1.3584 -1.3008 -1.3008 -1.1608 -1.1608 -1.1053 -1.1053 -1.0875 -1.0875 -0.9320 -0.9320 -0.5461 -0.5461 -0.4925 -0.4925 -0.4425 -0.4425 6.4708 6.4708 10.1874 10.1874 10.4426 10.4426 10.9364 10.9364 11.3468 11.3468 11.5869 11.5869 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 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 0.2459-0.3297 ( 5394 PWs) bands (ev): -21.9861 -21.9861 -21.6252 -21.6252 -20.7532 -20.7532 -20.6723 -20.6723 -20.6191 -20.6191 -20.0014 -20.0014 -19.9729 -19.9729 -6.9850 -6.9850 -6.6944 -6.6944 -5.9072 -5.9072 -5.8527 -5.8527 -3.9429 -3.9429 -3.7278 -3.7278 -3.6452 -3.6452 -2.1781 -2.1781 -2.0962 -2.0962 -1.8147 -1.8147 -1.6186 -1.6186 -1.5377 -1.5377 -1.4828 -1.4828 -1.3144 -1.3144 -1.1663 -1.1663 -1.1010 -1.1010 -1.0579 -1.0579 -0.8713 -0.8713 -0.5723 -0.5723 -0.5205 -0.5205 -0.4580 -0.4580 6.3975 6.3975 10.1050 10.1050 10.6591 10.6591 10.8250 10.8250 11.4074 11.4074 11.7784 11.7784 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 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 0.2459-0.1269 ( 5391 PWs) bands (ev): -21.9926 -21.9926 -21.6489 -21.6489 -20.7397 -20.7397 -20.6607 -20.6607 -20.6240 -20.6240 -19.9845 -19.9845 -19.9703 -19.9703 -7.0654 -7.0654 -6.6564 -6.6564 -5.8973 -5.8973 -5.8009 -5.8009 -3.9378 -3.9378 -3.7425 -3.7425 -3.7046 -3.7046 -2.1362 -2.1362 -2.0446 -2.0446 -1.8824 -1.8824 -1.6461 -1.6461 -1.5863 -1.5863 -1.4466 -1.4466 -1.2058 -1.2058 -1.1803 -1.1803 -1.1298 -1.1298 -1.0147 -1.0147 -0.9211 -0.9211 -0.5929 -0.5929 -0.4938 -0.4938 -0.4596 -0.4596 6.2596 6.2596 9.6688 9.6688 10.5447 10.5447 10.8500 10.8500 11.7803 11.7803 11.9322 11.9322 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 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 0.4472 0.1013 ( 5367 PWs) bands (ev): -21.9862 -21.9862 -21.6412 -21.6412 -20.7481 -20.7481 -20.6875 -20.6875 -20.6081 -20.6081 -19.9955 -19.9955 -19.9571 -19.9571 -6.9597 -6.9597 -6.7113 -6.7113 -5.9142 -5.9142 -5.8714 -5.8714 -3.9347 -3.9347 -3.7294 -3.7294 -3.6516 -3.6516 -2.2035 -2.2035 -2.1484 -2.1484 -1.8006 -1.8006 -1.6552 -1.6552 -1.5321 -1.5321 -1.4003 -1.4003 -1.2854 -1.2854 -1.2020 -1.2020 -1.0874 -1.0874 -1.0116 -1.0116 -0.9020 -0.9020 -0.6169 -0.6169 -0.4829 -0.4829 -0.4415 -0.4415 6.3669 6.3669 10.0289 10.0289 10.2372 10.2372 11.1130 11.1130 11.4981 11.4981 11.8057 11.8058 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 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 0.4472 0.3041 ( 5370 PWs) bands (ev): -21.9846 -21.9846 -21.6259 -21.6259 -20.7496 -20.7496 -20.6768 -20.6768 -20.6237 -20.6237 -19.9990 -19.9990 -19.9706 -19.9706 -6.9224 -6.9224 -6.7215 -6.7215 -5.9092 -5.9092 -5.8666 -5.8666 -3.9741 -3.9741 -3.7612 -3.7612 -3.6617 -3.6617 -2.2123 -2.2123 -2.0857 -2.0857 -1.8016 -1.8016 -1.6426 -1.6426 -1.5491 -1.5491 -1.3584 -1.3584 -1.3009 -1.3009 -1.1608 -1.1608 -1.1053 -1.1053 -1.0875 -1.0875 -0.9319 -0.9319 -0.5461 -0.5461 -0.4925 -0.4925 -0.4425 -0.4425 6.4708 6.4708 10.1874 10.1874 10.4426 10.4426 10.9364 10.9364 11.3468 11.3468 11.5869 11.5869 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 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 0.4472 0.5070 ( 5429 PWs) bands (ev): -21.9802 -21.9802 -21.6046 -21.6046 -20.7583 -20.7583 -20.6594 -20.6594 -20.6354 -20.6354 -20.0017 -20.0017 -20.0011 -20.0011 -6.9152 -6.9152 -6.7247 -6.7247 -5.9116 -5.9116 -5.8519 -5.8519 -4.0122 -4.0122 -3.7414 -3.7414 -3.6401 -3.6401 -2.1663 -2.1663 -1.8796 -1.8796 -1.8732 -1.8732 -1.6518 -1.6518 -1.6251 -1.6251 -1.3704 -1.3704 -1.3230 -1.3230 -1.3181 -1.3181 -1.0842 -1.0842 -1.0698 -1.0698 -0.8824 -0.8824 -0.5713 -0.5713 -0.4757 -0.4757 -0.4487 -0.4487 6.5568 6.5568 10.3122 10.3122 10.5927 10.5927 10.6561 10.6561 11.7666 11.7669 11.8245 11.8245 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 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 0.4472-0.3044 ( 5394 PWs) bands (ev): -21.9791 -21.9791 -21.6074 -21.6074 -20.7595 -20.7595 -20.6566 -20.6566 -20.6324 -20.6324 -20.0063 -20.0063 -19.9992 -19.9992 -6.9495 -6.9495 -6.7147 -6.7147 -5.9137 -5.9137 -5.8543 -5.8543 -3.9630 -3.9630 -3.7193 -3.7193 -3.6317 -3.6317 -2.1110 -2.1110 -1.9126 -1.9126 -1.8830 -1.8830 -1.6485 -1.6485 -1.5755 -1.5755 -1.4714 -1.4714 -1.3579 -1.3579 -1.3187 -1.3187 -1.0798 -1.0798 -1.0601 -1.0601 -0.8205 -0.8205 -0.6049 -0.6049 -0.4931 -0.4931 -0.4643 -0.4643 6.5003 6.5003 10.3016 10.3016 10.5336 10.5336 10.6160 10.6160 11.7139 11.7139 12.3006 12.3008 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 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 0.4472-0.1015 ( 5391 PWs) bands (ev): -21.9827 -21.9827 -21.6304 -21.6304 -20.7523 -20.7523 -20.6713 -20.6713 -20.6197 -20.6197 -19.9956 -19.9956 -19.9780 -19.9780 -6.9739 -6.9739 -6.7089 -6.7089 -5.9123 -5.9123 -5.8699 -5.8699 -3.9151 -3.9151 -3.7097 -3.7097 -3.6448 -3.6448 -2.1178 -2.1178 -2.0600 -2.0600 -1.8604 -1.8604 -1.6694 -1.6694 -1.6084 -1.6084 -1.4242 -1.4242 -1.2972 -1.2972 -1.1678 -1.1678 -1.1237 -1.1237 -1.0591 -1.0591 -0.8597 -0.8597 -0.5831 -0.5831 -0.5253 -0.5253 -0.4613 -0.4613 6.3857 6.3857 10.1471 10.1471 10.3262 10.3262 10.8208 10.8208 11.7157 11.7157 12.0374 12.0374 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 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 = 0.4000-0.3578 0.0000 ( 5390 PWs) bands (ev): -21.9906 -21.9906 -21.6355 -21.6355 -20.7514 -20.7514 -20.6842 -20.6842 -20.6064 -20.6064 -19.9990 -19.9990 -19.9569 -19.9569 -7.0056 -7.0056 -6.6837 -6.6837 -5.9066 -5.9066 -5.8472 -5.8472 -3.9461 -3.9461 -3.7362 -3.7362 -3.6274 -3.6274 -2.2355 -2.2355 -2.1549 -2.1549 -1.7907 -1.7907 -1.6374 -1.6374 -1.5072 -1.5072 -1.4653 -1.4653 -1.2840 -1.2840 -1.1947 -1.1947 -1.0766 -1.0766 -0.9957 -0.9957 -0.8799 -0.8799 -0.6305 -0.6305 -0.4924 -0.4924 -0.4448 -0.4448 6.3312 6.3312 9.9320 9.9320 10.8766 10.8766 10.9709 10.9709 11.2155 11.2155 11.5940 11.5940 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 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 = 0.4000-0.3578 0.2028 ( 5394 PWs) bands (ev): -21.9862 -21.9862 -21.6252 -21.6252 -20.7531 -20.7531 -20.6711 -20.6711 -20.6205 -20.6205 -20.0024 -20.0024 -19.9719 -19.9719 -6.9852 -6.9852 -6.6943 -6.6943 -5.9083 -5.9083 -5.8517 -5.8517 -3.9336 -3.9336 -3.7439 -3.7439 -3.6404 -3.6404 -2.1630 -2.1630 -2.0940 -2.0940 -1.7974 -1.7974 -1.6919 -1.6919 -1.5215 -1.5215 -1.4714 -1.4714 -1.3025 -1.3025 -1.1441 -1.1441 -1.1101 -1.1101 -1.0682 -1.0682 -0.8744 -0.8744 -0.5770 -0.5770 -0.5148 -0.5148 -0.4574 -0.4574 6.3970 6.3970 10.0768 10.0768 10.7008 10.7008 10.8923 10.8923 11.2467 11.2467 11.7831 11.7831 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 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 = 0.4000-0.3578 0.4057 ( 5394 PWs) bands (ev): -21.9791 -21.9791 -21.6074 -21.6074 -20.7595 -20.7595 -20.6566 -20.6566 -20.6324 -20.6324 -20.0063 -20.0063 -19.9992 -19.9992 -6.9495 -6.9495 -6.7147 -6.7147 -5.9137 -5.9137 -5.8543 -5.8543 -3.9630 -3.9630 -3.7193 -3.7193 -3.6317 -3.6317 -2.1110 -2.1110 -1.9126 -1.9126 -1.8830 -1.8830 -1.6485 -1.6485 -1.5755 -1.5755 -1.4714 -1.4714 -1.3579 -1.3579 -1.3187 -1.3187 -1.0798 -1.0798 -1.0601 -1.0601 -0.8205 -0.8205 -0.6049 -0.6049 -0.4931 -0.4931 -0.4643 -0.4643 6.5003 6.5003 10.3016 10.3016 10.5336 10.5336 10.6160 10.6160 11.7139 11.7139 12.3004 12.3004 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 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 = 0.4000-0.3578-0.4057 ( 5394 PWs) bands (ev): -21.9791 -21.9791 -21.6074 -21.6074 -20.7595 -20.7595 -20.6566 -20.6566 -20.6324 -20.6324 -20.0063 -20.0063 -19.9992 -19.9992 -6.9495 -6.9495 -6.7147 -6.7147 -5.9137 -5.9137 -5.8543 -5.8543 -3.9630 -3.9630 -3.7193 -3.7193 -3.6317 -3.6317 -2.1110 -2.1110 -1.9126 -1.9126 -1.8830 -1.8830 -1.6485 -1.6485 -1.5755 -1.5755 -1.4714 -1.4714 -1.3579 -1.3579 -1.3187 -1.3187 -1.0798 -1.0798 -1.0601 -1.0601 -0.8205 -0.8205 -0.6049 -0.6049 -0.4931 -0.4931 -0.4643 -0.4643 6.5003 6.5003 10.3016 10.3016 10.5336 10.5336 10.6159 10.6159 11.7139 11.7139 12.3004 12.3004 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 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 = 0.4000-0.3578-0.2028 ( 5394 PWs) bands (ev): -21.9861 -21.9861 -21.6252 -21.6252 -20.7532 -20.7532 -20.6722 -20.6722 -20.6191 -20.6191 -20.0015 -20.0015 -19.9729 -19.9729 -6.9850 -6.9850 -6.6944 -6.6944 -5.9072 -5.9072 -5.8527 -5.8527 -3.9429 -3.9429 -3.7278 -3.7278 -3.6452 -3.6452 -2.1781 -2.1781 -2.0962 -2.0962 -1.8147 -1.8147 -1.6186 -1.6186 -1.5377 -1.5377 -1.4828 -1.4828 -1.3144 -1.3144 -1.1663 -1.1663 -1.1010 -1.1010 -1.0579 -1.0579 -0.8713 -0.8713 -0.5723 -0.5723 -0.5205 -0.5205 -0.4580 -0.4580 6.3975 6.3975 10.1050 10.1050 10.6591 10.6591 10.8250 10.8250 11.4074 11.4074 11.7784 11.7784 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 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 = 0.4000-0.1566 0.0253 ( 5376 PWs) bands (ev): -22.0021 -22.0021 -21.6545 -21.6545 -20.7346 -20.7346 -20.6635 -20.6635 -20.6160 -20.6160 -19.9893 -19.9893 -19.9549 -19.9549 -7.1175 -7.1175 -6.6235 -6.6235 -5.8777 -5.8777 -5.7451 -5.7451 -4.0019 -4.0019 -3.8094 -3.8094 -3.6790 -3.6790 -2.2362 -2.2362 -2.0454 -2.0454 -1.8497 -1.8497 -1.6668 -1.6668 -1.5006 -1.5006 -1.4126 -1.4126 -1.2716 -1.2716 -1.1817 -1.1817 -1.1031 -1.1031 -0.9741 -0.9741 -0.8941 -0.8941 -0.6044 -0.6044 -0.5120 -0.5120 -0.4250 -0.4250 6.1799 6.1799 9.5410 9.5410 10.7556 10.7556 11.0514 11.0514 11.3351 11.3351 11.5830 11.5830 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 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 = 0.4000-0.1566 0.2282 ( 5391 PWs) bands (ev): -21.9926 -21.9926 -21.6488 -21.6488 -20.7395 -20.7395 -20.6613 -20.6613 -20.6237 -20.6237 -19.9857 -19.9857 -19.9691 -19.9691 -7.0653 -7.0653 -6.6565 -6.6565 -5.8982 -5.8982 -5.7998 -5.7998 -3.9509 -3.9509 -3.7778 -3.7778 -3.6511 -3.6511 -2.1269 -2.1269 -2.0306 -2.0306 -1.8716 -1.8716 -1.7284 -1.7284 -1.6020 -1.6020 -1.4066 -1.4066 -1.2045 -1.2045 -1.1826 -1.1826 -1.1083 -1.1083 -1.0102 -1.0102 -0.9251 -0.9251 -0.5877 -0.5877 -0.5030 -0.5030 -0.4578 -0.4578 6.2573 6.2573 9.6785 9.6785 10.4893 10.4893 10.9382 10.9382 11.6792 11.6792 11.8924 11.8924 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 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 = 0.4000-0.1566 0.4310 ( 5391 PWs) bands (ev): -21.9827 -21.9827 -21.6304 -21.6304 -20.7523 -20.7523 -20.6713 -20.6713 -20.6197 -20.6197 -19.9956 -19.9956 -19.9780 -19.9780 -6.9739 -6.9739 -6.7089 -6.7089 -5.9123 -5.9123 -5.8699 -5.8699 -3.9151 -3.9151 -3.7097 -3.7097 -3.6448 -3.6448 -2.1178 -2.1178 -2.0600 -2.0600 -1.8604 -1.8604 -1.6694 -1.6694 -1.6084 -1.6084 -1.4242 -1.4242 -1.2972 -1.2972 -1.1678 -1.1678 -1.1237 -1.1237 -1.0591 -1.0591 -0.8597 -0.8597 -0.5831 -0.5831 -0.5253 -0.5253 -0.4613 -0.4613 6.3857 6.3857 10.1471 10.1471 10.3262 10.3262 10.8207 10.8207 11.7157 11.7157 12.0374 12.0374 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 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 = 0.4000-0.1566-0.3803 ( 5394 PWs) bands (ev): -21.9862 -21.9862 -21.6252 -21.6252 -20.7531 -20.7531 -20.6711 -20.6711 -20.6205 -20.6205 -20.0023 -20.0023 -19.9719 -19.9719 -6.9852 -6.9852 -6.6943 -6.6943 -5.9083 -5.9083 -5.8517 -5.8517 -3.9336 -3.9336 -3.7439 -3.7439 -3.6404 -3.6404 -2.1630 -2.1630 -2.0940 -2.0940 -1.7973 -1.7973 -1.6919 -1.6919 -1.5215 -1.5215 -1.4714 -1.4714 -1.3025 -1.3025 -1.1441 -1.1441 -1.1101 -1.1101 -1.0682 -1.0682 -0.8744 -0.8744 -0.5770 -0.5770 -0.5148 -0.5148 -0.4574 -0.4574 6.3970 6.3970 10.0768 10.0768 10.7008 10.7008 10.8923 10.8923 11.2467 11.2467 11.7831 11.7831 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 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 = 0.4000-0.1566-0.1775 ( 5386 PWs) bands (ev): -21.9980 -21.9980 -21.6407 -21.6407 -20.7394 -20.7394 -20.6649 -20.6649 -20.6223 -20.6223 -19.9956 -19.9956 -19.9602 -19.9602 -7.0787 -7.0787 -6.6369 -6.6369 -5.8743 -5.8743 -5.7879 -5.7879 -3.9736 -3.9736 -3.7852 -3.7852 -3.6998 -3.6998 -2.1931 -2.1931 -2.1216 -2.1216 -1.8411 -1.8411 -1.5841 -1.5841 -1.5571 -1.5571 -1.4129 -1.4129 -1.2195 -1.2195 -1.2054 -1.2054 -1.1068 -1.1068 -0.9967 -0.9967 -0.9402 -0.9402 -0.5610 -0.5610 -0.5067 -0.5067 -0.4501 -0.4501 6.2683 6.2683 9.7847 9.7847 10.7253 10.7253 11.0870 11.0870 11.3071 11.3071 11.5459 11.5459 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 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 3.7215 ev ! total energy = -371.86428275 Ry Harris-Foulkes estimate = -371.86428270 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -187.97322560 Ry hartree contribution = 123.70649938 Ry xc contribution = -89.60472812 Ry ewald contribution = -217.99282840 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file RbSbF6.save init_run : 3.30s CPU 3.53s WALL ( 1 calls) electrons : 122.46s CPU 124.95s WALL ( 1 calls) Called by init_run: wfcinit : 2.89s CPU 2.99s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 105.82s CPU 108.03s WALL ( 11 calls) sum_band : 15.58s CPU 15.78s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 1.02s CPU 1.05s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.35s WALL ( 1449 calls) cegterg : 102.47s CPU 103.64s WALL ( 693 calls) Called by sum_band: sum_band:bec : 1.87s CPU 1.94s WALL ( 693 calls) addusdens : 0.90s CPU 0.90s WALL ( 11 calls) Called by *egterg: h_psi : 65.83s CPU 66.83s WALL ( 2971 calls) s_psi : 3.50s CPU 3.46s WALL ( 2971 calls) g_psi : 0.18s CPU 0.15s WALL ( 2215 calls) cdiaghg : 24.36s CPU 24.81s WALL ( 2908 calls) cegterg:over : 3.72s CPU 3.75s WALL ( 2215 calls) cegterg:upda : 3.18s CPU 3.03s WALL ( 2215 calls) cegterg:last : 0.91s CPU 1.01s WALL ( 693 calls) cdiaghg:chol : 1.36s CPU 1.45s WALL ( 2908 calls) cdiaghg:inve : 1.04s CPU 0.94s WALL ( 2908 calls) cdiaghg:para : 1.56s CPU 1.65s WALL ( 5816 calls) Called by h_psi: h_psi:vloc : 57.45s CPU 58.41s WALL ( 2971 calls) h_psi:vnl : 8.09s CPU 8.14s WALL ( 2971 calls) add_vuspsi : 3.85s CPU 3.91s WALL ( 2971 calls) General routines calbec : 5.66s CPU 5.64s WALL ( 3664 calls) fft : 0.12s CPU 0.11s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 63.62s CPU 64.45s WALL ( 615356 calls) interpolate : 0.06s CPU 0.05s WALL ( 92 calls) Parallel routines fft_scatter : 21.54s CPU 22.20s WALL ( 615804 calls) PWSCF : 2m12.00s CPU 2m16.94s WALL This run was terminated on: 18: 5:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=