Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 3: 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 81 51 14 3140 1534 232 Max 82 52 15 3146 1552 236 Sum 2947 1841 529 113159 55607 8415 bravais-lattice index = 14 lattice parameter (alat) = 11.1402 a.u. unit-cell volume = 1164.6243 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 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)= 11.140185 celldm(2)= 1.000000 celldm(3)= 0.904814 celldm(4)= 0.008362 celldm(5)= 0.008362 celldm(6)= 0.364900 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.364900 0.931047 0.000000 ) a(3) = ( 0.007566 0.005161 0.904768 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.391924 -0.006127 ) b(2) = ( 0.000000 1.074060 -0.006127 ) b(3) = ( 0.000000 0.000000 1.105256 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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. # 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 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. # 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 S 6.00 32.06500 S( 1.00) F 7.00 18.99840 F( 1.00) Sb 5.00 121.76000 Sb( 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= 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 0.2210512), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4421023), wk = 0.0160000 k( 4) = ( 0.0000000 0.2148120 -0.0012254), wk = 0.0160000 k( 5) = ( 0.0000000 0.2148120 0.2198257), wk = 0.0160000 k( 6) = ( 0.0000000 0.2148120 0.4408769), wk = 0.0160000 k( 7) = ( 0.0000000 0.2148120 -0.4433277), wk = 0.0160000 k( 8) = ( 0.0000000 0.2148120 -0.2222766), wk = 0.0160000 k( 9) = ( 0.0000000 0.4296240 -0.0024508), wk = 0.0160000 k( 10) = ( 0.0000000 0.4296240 0.2186003), wk = 0.0160000 k( 11) = ( 0.0000000 0.4296240 0.4396515), wk = 0.0160000 k( 12) = ( 0.0000000 0.4296240 -0.4445531), wk = 0.0160000 k( 13) = ( 0.0000000 0.4296240 -0.2235020), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0783849 -0.0012254), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0783849 0.2198257), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0783849 0.4408769), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0783849 -0.4433277), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0783849 -0.2222766), wk = 0.0160000 k( 19) = ( 0.2000000 0.1364271 -0.0024508), wk = 0.0160000 k( 20) = ( 0.2000000 0.1364271 0.2186003), wk = 0.0160000 k( 21) = ( 0.2000000 0.1364271 0.4396515), wk = 0.0160000 k( 22) = ( 0.2000000 0.1364271 -0.4445531), wk = 0.0160000 k( 23) = ( 0.2000000 0.1364271 -0.2235020), wk = 0.0160000 k( 24) = ( 0.2000000 0.3512391 -0.0036763), wk = 0.0160000 k( 25) = ( 0.2000000 0.3512391 0.2173749), wk = 0.0160000 k( 26) = ( 0.2000000 0.3512391 0.4384261), wk = 0.0160000 k( 27) = ( 0.2000000 0.3512391 -0.4457786), wk = 0.0160000 k( 28) = ( 0.2000000 0.3512391 -0.2247274), wk = 0.0160000 k( 29) = ( 0.2000000 -0.5080089 0.0012254), wk = 0.0160000 k( 30) = ( 0.2000000 -0.5080089 0.2222766), wk = 0.0160000 k( 31) = ( 0.2000000 -0.5080089 0.4433277), wk = 0.0160000 k( 32) = ( 0.2000000 -0.5080089 -0.4408769), wk = 0.0160000 k( 33) = ( 0.2000000 -0.5080089 -0.2198257), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2931969 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2931969 0.2210512), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2931969 0.4421023), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2931969 -0.4421023), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2931969 -0.2210512), wk = 0.0160000 k( 39) = ( 0.4000000 -0.1567698 -0.0024508), wk = 0.0160000 k( 40) = ( 0.4000000 -0.1567698 0.2186003), wk = 0.0160000 k( 41) = ( 0.4000000 -0.1567698 0.4396515), wk = 0.0160000 k( 42) = ( 0.4000000 -0.1567698 -0.4445531), wk = 0.0160000 k( 43) = ( 0.4000000 -0.1567698 -0.2235020), wk = 0.0160000 k( 44) = ( 0.4000000 0.0580422 -0.0036763), wk = 0.0160000 k( 45) = ( 0.4000000 0.0580422 0.2173749), wk = 0.0160000 k( 46) = ( 0.4000000 0.0580422 0.4384261), wk = 0.0160000 k( 47) = ( 0.4000000 0.0580422 -0.4457786), wk = 0.0160000 k( 48) = ( 0.4000000 0.0580422 -0.2247274), wk = 0.0160000 k( 49) = ( 0.4000000 0.2728542 -0.0049017), wk = 0.0160000 k( 50) = ( 0.4000000 0.2728542 0.2161495), wk = 0.0160000 k( 51) = ( 0.4000000 0.2728542 0.4372006), wk = 0.0160000 k( 52) = ( 0.4000000 0.2728542 -0.4470040), wk = 0.0160000 k( 53) = ( 0.4000000 0.2728542 -0.2259528), wk = 0.0160000 k( 54) = ( 0.4000000 -0.5863937 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.5863937 0.2210512), wk = 0.0160000 k( 56) = ( 0.4000000 -0.5863937 0.4421023), wk = 0.0160000 k( 57) = ( 0.4000000 -0.5863937 -0.4421023), wk = 0.0160000 k( 58) = ( 0.4000000 -0.5863937 -0.2210512), wk = 0.0160000 k( 59) = ( 0.4000000 -0.3715818 -0.0012254), wk = 0.0160000 k( 60) = ( 0.4000000 -0.3715818 0.2198257), wk = 0.0160000 k( 61) = ( 0.4000000 -0.3715818 0.4408769), wk = 0.0160000 k( 62) = ( 0.4000000 -0.3715818 -0.4433277), wk = 0.0160000 k( 63) = ( 0.4000000 -0.3715818 -0.2222766), 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: 113159 G-vectors FFT dimensions: ( 64, 64, 60) Smooth grid: 55607 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 398, 76) NL pseudopotentials 0.61 Mb ( 199, 200) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3141) G-vector shells 0.02 Mb ( 3073) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.85 Mb ( 398, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.46 Mb ( 200, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 63.99935, renormalised to 64.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 75.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 26.0 secs total energy = -373.98036279 Ry Harris-Foulkes estimate = -375.01742283 Ry estimated scf accuracy < 1.37306234 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 3.7 total cpu time spent up to now is 44.8 secs total energy = -374.26227717 Ry Harris-Foulkes estimate = -375.00413289 Ry estimated scf accuracy < 1.53993745 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 2.2 total cpu time spent up to now is 60.5 secs total energy = -374.57285894 Ry Harris-Foulkes estimate = -374.60724552 Ry estimated scf accuracy < 0.07139568 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 4.1 total cpu time spent up to now is 77.0 secs total energy = -374.59182659 Ry Harris-Foulkes estimate = -374.59807491 Ry estimated scf accuracy < 0.01665476 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 2.6 total cpu time spent up to now is 90.7 secs total energy = -374.59453646 Ry Harris-Foulkes estimate = -374.59457355 Ry estimated scf accuracy < 0.00019489 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-07, avg # of iterations = 4.1 negative rho (up, down): 5.951E-06 0.000E+00 total cpu time spent up to now is 111.9 secs total energy = -374.59486522 Ry Harris-Foulkes estimate = -374.59469277 Ry estimated scf accuracy < 0.00008557 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 2.7 total cpu time spent up to now is 126.9 secs total energy = -374.59413475 Ry Harris-Foulkes estimate = -374.59500697 Ry estimated scf accuracy < 0.00025334 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 3.0 total cpu time spent up to now is 143.3 secs total energy = -374.59457525 Ry Harris-Foulkes estimate = -374.59456935 Ry estimated scf accuracy < 0.00002529 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-08, avg # of iterations = 3.0 total cpu time spent up to now is 159.4 secs total energy = -374.59460720 Ry Harris-Foulkes estimate = -374.59461668 Ry estimated scf accuracy < 0.00003381 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-08, avg # of iterations = 2.0 total cpu time spent up to now is 172.5 secs total energy = -374.59450284 Ry Harris-Foulkes estimate = -374.59460830 Ry estimated scf accuracy < 0.00002783 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-08, avg # of iterations = 3.0 total cpu time spent up to now is 188.1 secs total energy = -374.59456404 Ry Harris-Foulkes estimate = -374.59456208 Ry estimated scf accuracy < 0.00000046 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-10, avg # of iterations = 2.3 total cpu time spent up to now is 203.5 secs total energy = -374.59456497 Ry Harris-Foulkes estimate = -374.59456456 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-11, avg # of iterations = 2.2 total cpu time spent up to now is 218.0 secs total energy = -374.59456491 Ry Harris-Foulkes estimate = -374.59456503 Ry estimated scf accuracy < 0.00000010 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-11, avg # of iterations = 2.0 total cpu time spent up to now is 232.1 secs total energy = -374.59456481 Ry Harris-Foulkes estimate = -374.59456495 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-11, avg # of iterations = 3.0 total cpu time spent up to now is 247.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6959 PWs) bands (ev): -22.1771 -22.1771 -21.2029 -21.2029 -21.1654 -21.1654 -21.0882 -21.0882 -20.5142 -20.5142 -20.4313 -20.4313 -18.8089 -18.8089 -14.0933 -14.0933 -7.7092 -7.7092 -7.0627 -7.0627 -5.1067 -5.1067 -4.8011 -4.8011 -4.6139 -4.6139 -4.3851 -4.3851 -4.2253 -4.2253 -4.0538 -4.0538 -2.7408 -2.7408 -2.6393 -2.6393 -2.5945 -2.5945 -2.1103 -2.1103 -1.9400 -1.9400 -1.7367 -1.7367 -1.6905 -1.6905 -1.6290 -1.6290 -1.5232 -1.5232 -1.4327 -1.4327 -1.3466 -1.3466 -1.2250 -1.2250 -1.1107 -1.1107 -1.0650 -1.0650 0.0446 0.0446 0.1291 0.1291 3.1873 3.1873 3.3846 3.3846 5.2277 5.2277 6.8070 6.8070 8.4921 8.4921 9.3602 9.3602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2211 ( 6959 PWs) bands (ev): -22.1659 -22.1659 -21.2046 -21.2046 -21.1656 -21.1656 -21.1000 -21.1000 -20.5144 -20.5144 -20.4318 -20.4318 -18.8082 -18.8082 -14.0933 -14.0933 -7.6568 -7.6568 -7.1295 -7.1295 -5.0815 -5.0815 -4.7571 -4.7571 -4.6291 -4.6291 -4.4125 -4.4125 -4.2265 -4.2265 -4.1365 -4.1365 -2.6402 -2.6402 -2.5935 -2.5935 -2.5476 -2.5476 -2.0854 -2.0854 -1.9851 -1.9851 -1.7526 -1.7526 -1.7210 -1.7210 -1.5994 -1.5994 -1.5768 -1.5768 -1.4784 -1.4784 -1.4614 -1.4614 -1.1388 -1.1388 -1.0671 -1.0671 -1.0359 -1.0359 0.0219 0.0219 0.1015 0.1015 3.1226 3.1226 3.3790 3.3790 5.4608 5.4608 6.7956 6.7956 8.5720 8.5720 9.2404 9.2404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4421 ( 6954 PWs) bands (ev): -22.1471 -22.1471 -21.2118 -21.2118 -21.1672 -21.1672 -21.1140 -21.1140 -20.5147 -20.5147 -20.4328 -20.4328 -18.8071 -18.8071 -14.0934 -14.0934 -7.5200 -7.5200 -7.2901 -7.2901 -5.0407 -5.0407 -4.6596 -4.6596 -4.6340 -4.6340 -4.4813 -4.4813 -4.3206 -4.3206 -4.1743 -4.1743 -2.5183 -2.5183 -2.4915 -2.4915 -2.4420 -2.4420 -2.0390 -2.0390 -2.0165 -2.0165 -1.8680 -1.8680 -1.8267 -1.8267 -1.7016 -1.7016 -1.5524 -1.5524 -1.5381 -1.5381 -1.4928 -1.4928 -1.0818 -1.0818 -1.0089 -1.0089 -0.9598 -0.9598 -0.0146 -0.0146 0.0543 0.0543 3.0461 3.0461 3.3705 3.3705 5.8124 5.8124 6.7731 6.7731 8.7101 8.7101 9.0541 9.0541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2148-0.0012 ( 6952 PWs) bands (ev): -22.1710 -22.1710 -21.2083 -21.2083 -21.1707 -21.1707 -21.0881 -21.0881 -20.5103 -20.5103 -20.4322 -20.4322 -18.8082 -18.8082 -14.0970 -14.0970 -7.6485 -7.6485 -7.1122 -7.1122 -5.1043 -5.1043 -4.7559 -4.7559 -4.6094 -4.6094 -4.4054 -4.4054 -4.2473 -4.2473 -4.1111 -4.1111 -2.7044 -2.7044 -2.5489 -2.5489 -2.5231 -2.5231 -2.0909 -2.0909 -1.9607 -1.9607 -1.7544 -1.7544 -1.7252 -1.7252 -1.6738 -1.6738 -1.5949 -1.5949 -1.4728 -1.4728 -1.3618 -1.3618 -1.1974 -1.1974 -1.0759 -1.0759 -1.0440 -1.0440 0.0344 0.0344 0.1121 0.1121 3.1363 3.1363 3.2957 3.2957 5.4218 5.4218 6.7304 6.7304 8.6209 8.6209 9.1660 9.1660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2148 0.2198 ( 6956 PWs) bands (ev): -22.1602 -22.1602 -21.2086 -21.2086 -21.1706 -21.1706 -21.1005 -21.1005 -20.5112 -20.5112 -20.4330 -20.4330 -18.8074 -18.8074 -14.0974 -14.0974 -7.6022 -7.6022 -7.1630 -7.1630 -5.0765 -5.0765 -4.7303 -4.7303 -4.6327 -4.6327 -4.4162 -4.4162 -4.2515 -4.2515 -4.1523 -4.1523 -2.6193 -2.6193 -2.5646 -2.5646 -2.5074 -2.5074 -2.1248 -2.1248 -1.9854 -1.9854 -1.7701 -1.7701 -1.7089 -1.7089 -1.6391 -1.6391 -1.6026 -1.6026 -1.5055 -1.5055 -1.4595 -1.4595 -1.1464 -1.1464 -1.0576 -1.0576 -1.0012 -1.0012 0.0328 0.0328 0.1108 0.1108 3.0587 3.0587 3.3057 3.3057 5.6041 5.6041 6.7450 6.7450 8.6056 8.6056 9.2340 9.2340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2148 0.4409 ( 6961 PWs) bands (ev): -22.1419 -22.1419 -21.2136 -21.2136 -21.1716 -21.1716 -21.1156 -21.1156 -20.5122 -20.5122 -20.4344 -20.4344 -18.8066 -18.8066 -14.0976 -14.0976 -7.4859 -7.4859 -7.2838 -7.2838 -5.0819 -5.0819 -4.7085 -4.7085 -4.6572 -4.6572 -4.4215 -4.4215 -4.2733 -4.2733 -4.1495 -4.1495 -2.5464 -2.5464 -2.5091 -2.5091 -2.4326 -2.4326 -2.1257 -2.1257 -2.0224 -2.0224 -1.8531 -1.8531 -1.7799 -1.7799 -1.6783 -1.6783 -1.5723 -1.5723 -1.5403 -1.5403 -1.5021 -1.5021 -1.1185 -1.1185 -0.9975 -0.9975 -0.9548 -0.9548 0.0121 0.0121 0.0892 0.0892 3.0251 3.0251 3.2930 3.2930 5.8267 5.8267 6.7404 6.7404 8.6717 8.6717 9.3410 9.3410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2148-0.4433 ( 6962 PWs) bands (ev): -22.1418 -22.1418 -21.2140 -21.2140 -21.1716 -21.1716 -21.1156 -21.1156 -20.5121 -20.5121 -20.4341 -20.4341 -18.8067 -18.8067 -14.0973 -14.0973 -7.4875 -7.4875 -7.2797 -7.2797 -5.1100 -5.1100 -4.7328 -4.7328 -4.6360 -4.6360 -4.4362 -4.4362 -4.2630 -4.2630 -4.1165 -4.1165 -2.5498 -2.5498 -2.4910 -2.4910 -2.3915 -2.3915 -2.1182 -2.1182 -2.0394 -2.0394 -1.8541 -1.8541 -1.7904 -1.7904 -1.6924 -1.6924 -1.5976 -1.5976 -1.5342 -1.5342 -1.4962 -1.4962 -1.1075 -1.1075 -1.0048 -1.0048 -0.9587 -0.9587 -0.0018 -0.0018 0.0799 0.0799 3.0670 3.0670 3.2781 3.2781 5.8040 5.8040 6.7187 6.7187 8.7510 8.7510 9.2609 9.2609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2148-0.2223 ( 6955 PWs) bands (ev): -22.1601 -22.1601 -21.2093 -21.2093 -21.1705 -21.1705 -21.1003 -21.1003 -20.5109 -20.5109 -20.4327 -20.4327 -18.8077 -18.8077 -14.0969 -14.0969 -7.6023 -7.6023 -7.1589 -7.1589 -5.1260 -5.1260 -4.7526 -4.7526 -4.6193 -4.6193 -4.4135 -4.4135 -4.2197 -4.2197 -4.1342 -4.1342 -2.6176 -2.6176 -2.5421 -2.5421 -2.4577 -2.4577 -2.0834 -2.0834 -2.0302 -2.0302 -1.7866 -1.7866 -1.7482 -1.7482 -1.6401 -1.6401 -1.5950 -1.5950 -1.5017 -1.5017 -1.4686 -1.4686 -1.1228 -1.1228 -1.0783 -1.0783 -1.0071 -1.0071 0.0107 0.0107 0.0956 0.0956 3.1396 3.1396 3.2746 3.2746 5.5504 5.5504 6.7183 6.7183 8.7117 8.7117 9.2236 9.2236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4296-0.0025 ( 6966 PWs) bands (ev): -22.1609 -22.1609 -21.2203 -21.2203 -21.1768 -21.1768 -21.0873 -21.0873 -20.5043 -20.5043 -20.4336 -20.4336 -18.8070 -18.8070 -14.1029 -14.1029 -7.5044 -7.5044 -7.2395 -7.2395 -5.0987 -5.0987 -4.6542 -4.6542 -4.5963 -4.5963 -4.4572 -4.4572 -4.2770 -4.2770 -4.2142 -4.2142 -2.6629 -2.6629 -2.4262 -2.4262 -2.3387 -2.3387 -2.0471 -2.0471 -1.9629 -1.9629 -1.8470 -1.8470 -1.8141 -1.8141 -1.7445 -1.7445 -1.7025 -1.7025 -1.5109 -1.5109 -1.3865 -1.3865 -1.1591 -1.1591 -1.0540 -1.0540 -0.9812 -0.9812 -0.0314 -0.0314 0.1290 0.1290 2.9465 2.9465 3.2828 3.2828 5.7248 5.7248 6.6187 6.6187 8.8195 8.8195 8.8954 8.8954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4296 0.2186 ( 6956 PWs) bands (ev): -22.1506 -22.1506 -21.2187 -21.2187 -21.1766 -21.1766 -21.1001 -21.1001 -20.5058 -20.5058 -20.4347 -20.4347 -18.8065 -18.8065 -14.1035 -14.1035 -7.4775 -7.4775 -7.2508 -7.2508 -5.1158 -5.1158 -4.6915 -4.6915 -4.6555 -4.6555 -4.4026 -4.4026 -4.2359 -4.2359 -4.1841 -4.1841 -2.6017 -2.6017 -2.4864 -2.4864 -2.4059 -2.4059 -2.1160 -2.1160 -2.0097 -2.0097 -1.8220 -1.8220 -1.7551 -1.7551 -1.6926 -1.6926 -1.6515 -1.6515 -1.5363 -1.5363 -1.4691 -1.4691 -1.1565 -1.1565 -1.0307 -1.0307 -0.9646 -0.9646 0.0020 0.0020 0.1436 0.1436 2.9188 2.9188 3.2825 3.2825 5.7698 5.7698 6.6472 6.6472 8.7682 8.7682 9.1407 9.1407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4296 0.4397 ( 6945 PWs) bands (ev): -22.1331 -22.1331 -21.2196 -21.2196 -21.1775 -21.1775 -21.1166 -21.1166 -20.5083 -20.5083 -20.4366 -20.4366 -18.8058 -18.8058 -14.1041 -14.1041 -7.4244 -7.4244 -7.2762 -7.2762 -5.1696 -5.1696 -4.7665 -4.7665 -4.7025 -4.7025 -4.3438 -4.3438 -4.1943 -4.1943 -4.0807 -4.0807 -2.5766 -2.5766 -2.5487 -2.5487 -2.4509 -2.4509 -2.1058 -2.1058 -2.0424 -2.0424 -1.8372 -1.8372 -1.7873 -1.7873 -1.6980 -1.6980 -1.5949 -1.5949 -1.5383 -1.5383 -1.4950 -1.4950 -1.1775 -1.1775 -0.9906 -0.9906 -0.9471 -0.9471 0.0244 0.0244 0.1651 0.1651 2.9121 2.9121 3.2724 3.2724 5.8207 5.8207 6.6785 6.6785 8.6931 8.6931 9.8235 9.8235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4296-0.4446 ( 6947 PWs) bands (ev): -22.1330 -22.1330 -21.2200 -21.2200 -21.1774 -21.1774 -21.1166 -21.1166 -20.5082 -20.5082 -20.4365 -20.4365 -18.8059 -18.8059 -14.1038 -14.1038 -7.4255 -7.4255 -7.2735 -7.2735 -5.1852 -5.1852 -4.7835 -4.7835 -4.6827 -4.6827 -4.3556 -4.3556 -4.1889 -4.1889 -4.0648 -4.0648 -2.5919 -2.5919 -2.5313 -2.5313 -2.4111 -2.4111 -2.1042 -2.1042 -2.0455 -2.0455 -1.8512 -1.8512 -1.7873 -1.7873 -1.7243 -1.7243 -1.6033 -1.6033 -1.5337 -1.5337 -1.4848 -1.4848 -1.1693 -1.1693 -1.0006 -1.0006 -0.9444 -0.9444 0.0118 0.0118 0.1614 0.1614 2.9375 2.9375 3.2626 3.2626 5.8123 5.8123 6.6633 6.6633 8.7422 8.7422 9.6773 9.6773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4296-0.2235 ( 6964 PWs) bands (ev): -22.1505 -22.1505 -21.2195 -21.2195 -21.1763 -21.1763 -21.1000 -21.1000 -20.5057 -20.5057 -20.4345 -20.4345 -18.8067 -18.8067 -14.1031 -14.1031 -7.4781 -7.4781 -7.2479 -7.2479 -5.1449 -5.1449 -4.7257 -4.7257 -4.6216 -4.6216 -4.4018 -4.4018 -4.2244 -4.2244 -4.1718 -4.1718 -2.5970 -2.5970 -2.4792 -2.4792 -2.3539 -2.3539 -2.1031 -2.1031 -2.0276 -2.0276 -1.8387 -1.8387 -1.7950 -1.7950 -1.6987 -1.6987 -1.6511 -1.6511 -1.5195 -1.5195 -1.4709 -1.4709 -1.1350 -1.1350 -1.0530 -1.0530 -0.9626 -0.9626 -0.0225 -0.0225 0.1407 0.1407 2.9607 2.9607 3.2682 3.2682 5.7432 5.7432 6.6305 6.6305 8.8342 8.8342 9.1425 9.1425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0784-0.0012 ( 6952 PWs) bands (ev): -22.1710 -22.1710 -21.2083 -21.2083 -21.1707 -21.1707 -21.0881 -21.0881 -20.5103 -20.5103 -20.4322 -20.4322 -18.8082 -18.8082 -14.0970 -14.0970 -7.6485 -7.6485 -7.1122 -7.1122 -5.1043 -5.1043 -4.7559 -4.7559 -4.6094 -4.6094 -4.4054 -4.4054 -4.2473 -4.2473 -4.1111 -4.1111 -2.7044 -2.7044 -2.5489 -2.5489 -2.5231 -2.5231 -2.0909 -2.0909 -1.9607 -1.9607 -1.7544 -1.7544 -1.7252 -1.7252 -1.6738 -1.6738 -1.5949 -1.5949 -1.4728 -1.4728 -1.3618 -1.3618 -1.1974 -1.1974 -1.0759 -1.0759 -1.0440 -1.0440 0.0344 0.0344 0.1121 0.1121 3.1363 3.1363 3.2957 3.2957 5.4218 5.4218 6.7304 6.7304 8.6209 8.6209 9.1660 9.1660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0784 0.2198 ( 6956 PWs) bands (ev): -22.1602 -22.1602 -21.2086 -21.2086 -21.1706 -21.1706 -21.1005 -21.1005 -20.5112 -20.5112 -20.4330 -20.4330 -18.8074 -18.8074 -14.0974 -14.0974 -7.6022 -7.6022 -7.1630 -7.1630 -5.0765 -5.0765 -4.7303 -4.7303 -4.6327 -4.6327 -4.4162 -4.4162 -4.2515 -4.2515 -4.1523 -4.1523 -2.6193 -2.6193 -2.5646 -2.5646 -2.5074 -2.5074 -2.1248 -2.1248 -1.9854 -1.9854 -1.7700 -1.7700 -1.7089 -1.7089 -1.6391 -1.6391 -1.6026 -1.6026 -1.5055 -1.5055 -1.4595 -1.4595 -1.1464 -1.1464 -1.0576 -1.0576 -1.0012 -1.0012 0.0328 0.0328 0.1108 0.1108 3.0587 3.0587 3.3057 3.3057 5.6041 5.6041 6.7450 6.7450 8.6056 8.6056 9.2340 9.2340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0784 0.4409 ( 6961 PWs) bands (ev): -22.1419 -22.1419 -21.2136 -21.2136 -21.1716 -21.1716 -21.1156 -21.1156 -20.5122 -20.5122 -20.4344 -20.4344 -18.8066 -18.8066 -14.0976 -14.0976 -7.4859 -7.4859 -7.2838 -7.2838 -5.0819 -5.0819 -4.7085 -4.7085 -4.6572 -4.6572 -4.4215 -4.4215 -4.2733 -4.2733 -4.1495 -4.1495 -2.5464 -2.5464 -2.5091 -2.5091 -2.4326 -2.4326 -2.1257 -2.1257 -2.0224 -2.0224 -1.8531 -1.8531 -1.7799 -1.7799 -1.6783 -1.6783 -1.5723 -1.5723 -1.5403 -1.5403 -1.5020 -1.5020 -1.1185 -1.1185 -0.9975 -0.9975 -0.9548 -0.9548 0.0121 0.0121 0.0892 0.0892 3.0251 3.0251 3.2930 3.2930 5.8267 5.8267 6.7404 6.7404 8.6717 8.6717 9.3410 9.3410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0784-0.4433 ( 6962 PWs) bands (ev): -22.1418 -22.1418 -21.2140 -21.2140 -21.1716 -21.1716 -21.1156 -21.1156 -20.5121 -20.5121 -20.4341 -20.4341 -18.8067 -18.8067 -14.0973 -14.0973 -7.4875 -7.4875 -7.2797 -7.2797 -5.1100 -5.1100 -4.7328 -4.7328 -4.6360 -4.6360 -4.4362 -4.4362 -4.2630 -4.2630 -4.1165 -4.1165 -2.5498 -2.5498 -2.4910 -2.4910 -2.3915 -2.3915 -2.1182 -2.1182 -2.0394 -2.0394 -1.8541 -1.8541 -1.7904 -1.7904 -1.6924 -1.6924 -1.5976 -1.5976 -1.5342 -1.5342 -1.4962 -1.4962 -1.1075 -1.1075 -1.0048 -1.0048 -0.9587 -0.9587 -0.0018 -0.0018 0.0799 0.0799 3.0670 3.0670 3.2781 3.2781 5.8040 5.8040 6.7187 6.7187 8.7510 8.7510 9.2609 9.2609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0784-0.2223 ( 6955 PWs) bands (ev): -22.1601 -22.1601 -21.2093 -21.2093 -21.1705 -21.1705 -21.1003 -21.1003 -20.5109 -20.5109 -20.4327 -20.4327 -18.8077 -18.8077 -14.0969 -14.0969 -7.6023 -7.6023 -7.1589 -7.1589 -5.1260 -5.1260 -4.7526 -4.7526 -4.6193 -4.6193 -4.4135 -4.4135 -4.2197 -4.2197 -4.1342 -4.1342 -2.6176 -2.6176 -2.5421 -2.5421 -2.4577 -2.4577 -2.0834 -2.0834 -2.0302 -2.0302 -1.7866 -1.7866 -1.7482 -1.7482 -1.6401 -1.6401 -1.5950 -1.5950 -1.5017 -1.5017 -1.4686 -1.4686 -1.1228 -1.1228 -1.0783 -1.0783 -1.0071 -1.0071 0.0107 0.0107 0.0956 0.0956 3.1396 3.1396 3.2746 3.2746 5.5504 5.5504 6.7183 6.7183 8.7117 8.7117 9.2236 9.2236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1364-0.0025 ( 6957 PWs) bands (ev): -22.1670 -22.1670 -21.2125 -21.2125 -21.1746 -21.1746 -21.0880 -21.0880 -20.5046 -20.5046 -20.4342 -20.4342 -18.8084 -18.8084 -14.1003 -14.1003 -7.5571 -7.5571 -7.1954 -7.1954 -5.0855 -5.0855 -4.8086 -4.8086 -4.6423 -4.6423 -4.4075 -4.4075 -4.2604 -4.2604 -4.0366 -4.0366 -2.6758 -2.6758 -2.5372 -2.5372 -2.5114 -2.5114 -2.1218 -2.1218 -1.9901 -1.9901 -1.7751 -1.7751 -1.6961 -1.6961 -1.6465 -1.6465 -1.6076 -1.6076 -1.5173 -1.5173 -1.3671 -1.3671 -1.1627 -1.1627 -1.0785 -1.0785 -1.0372 -1.0372 0.0464 0.0464 0.1514 0.1514 3.1426 3.1426 3.2299 3.2299 5.3995 5.3995 6.6704 6.6704 8.6995 8.6995 9.3274 9.3274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1364 0.2186 ( 6973 PWs) bands (ev): -22.1563 -22.1563 -21.2125 -21.2125 -21.1741 -21.1741 -21.1010 -21.1010 -20.5052 -20.5052 -20.4353 -20.4353 -18.8075 -18.8075 -14.1012 -14.1012 -7.5260 -7.5260 -7.2174 -7.2174 -5.0998 -5.0998 -4.7631 -4.7631 -4.6566 -4.6566 -4.4127 -4.4127 -4.2628 -4.2628 -4.0852 -4.0852 -2.5904 -2.5904 -2.5315 -2.5315 -2.5045 -2.5045 -2.1358 -2.1358 -2.0363 -2.0363 -1.7480 -1.7480 -1.7065 -1.7065 -1.6750 -1.6750 -1.6260 -1.6260 -1.5261 -1.5261 -1.4547 -1.4547 -1.1257 -1.1257 -1.0604 -1.0604 -0.9828 -0.9828 0.0478 0.0478 0.1647 0.1647 3.0658 3.0658 3.2324 3.2324 5.6408 5.6408 6.6481 6.6481 8.6176 8.6176 9.4005 9.4005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1364 0.4397 ( 6956 PWs) bands (ev): -22.1378 -22.1378 -21.2170 -21.2170 -21.1749 -21.1749 -21.1174 -21.1174 -20.5056 -20.5056 -20.4367 -20.4367 -18.8069 -18.8069 -14.1013 -14.1013 -7.4576 -7.4576 -7.2774 -7.2774 -5.1339 -5.1339 -4.7078 -4.7078 -4.6607 -4.6607 -4.4409 -4.4409 -4.2900 -4.2900 -4.1014 -4.1014 -2.5193 -2.5193 -2.4646 -2.4646 -2.4127 -2.4127 -2.1090 -2.1090 -2.0503 -2.0503 -1.8945 -1.8945 -1.7938 -1.7938 -1.6989 -1.6989 -1.5958 -1.5958 -1.5561 -1.5561 -1.5155 -1.5155 -1.1211 -1.1211 -0.9846 -0.9846 -0.9444 -0.9444 0.0454 0.0454 0.1576 0.1576 3.0376 3.0376 3.2101 3.2101 5.8609 5.8609 6.6629 6.6629 8.6212 8.6212 9.3723 9.3723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1364-0.4446 ( 6985 PWs) bands (ev): -22.1377 -22.1377 -21.2174 -21.2174 -21.1752 -21.1752 -21.1173 -21.1173 -20.5053 -20.5053 -20.4363 -20.4363 -18.8073 -18.8073 -14.1005 -14.1005 -7.4598 -7.4598 -7.2778 -7.2778 -5.1409 -5.1409 -4.7209 -4.7209 -4.6771 -4.6771 -4.4254 -4.4254 -4.2797 -4.2797 -4.0962 -4.0962 -2.5200 -2.5200 -2.4397 -2.4397 -2.4011 -2.4011 -2.0735 -2.0735 -2.0580 -2.0580 -1.8579 -1.8579 -1.8057 -1.8057 -1.7017 -1.7017 -1.6144 -1.6144 -1.5953 -1.5953 -1.5173 -1.5173 -1.1146 -1.1146 -0.9851 -0.9851 -0.9612 -0.9612 0.0417 0.0417 0.1386 0.1386 3.0834 3.0834 3.1924 3.1924 5.7692 5.7692 6.6961 6.6961 8.7280 8.7280 9.2984 9.2984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1364-0.2235 ( 6949 PWs) bands (ev): -22.1560 -22.1560 -21.2134 -21.2134 -21.1747 -21.1747 -21.1006 -21.1006 -20.5047 -20.5047 -20.4346 -20.4346 -18.8083 -18.8083 -14.0999 -14.0999 -7.5276 -7.5276 -7.2205 -7.2205 -5.1187 -5.1187 -4.7757 -4.7757 -4.6764 -4.6764 -4.3848 -4.3848 -4.2106 -4.2106 -4.1230 -4.1230 -2.5857 -2.5857 -2.5176 -2.5176 -2.4771 -2.4771 -2.0775 -2.0775 -2.0296 -2.0296 -1.7679 -1.7679 -1.7322 -1.7322 -1.6280 -1.6280 -1.6020 -1.6020 -1.5677 -1.5677 -1.5040 -1.5040 -1.0993 -1.0993 -1.0713 -1.0713 -1.0169 -1.0169 0.0394 0.0394 0.1352 0.1352 3.1464 3.1464 3.2084 3.2084 5.4843 5.4843 6.7005 6.7005 8.7798 8.7798 9.3323 9.3323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3512-0.0037 ( 6950 PWs) bands (ev): -22.1576 -22.1576 -21.2224 -21.2224 -21.1819 -21.1819 -21.0873 -21.0873 -20.4979 -20.4979 -20.4360 -20.4360 -18.8076 -18.8076 -14.1058 -14.1058 -7.4492 -7.4492 -7.2637 -7.2637 -5.1258 -5.1258 -4.7825 -4.7825 -4.6533 -4.6533 -4.4106 -4.4106 -4.2564 -4.2564 -4.0711 -4.0711 -2.6384 -2.6384 -2.4758 -2.4758 -2.3915 -2.3915 -2.0722 -2.0722 -2.0319 -2.0319 -1.8129 -1.8129 -1.7361 -1.7361 -1.7055 -1.7055 -1.6809 -1.6809 -1.5678 -1.5678 -1.3833 -1.3833 -1.1338 -1.1338 -1.0765 -1.0765 -0.9851 -0.9851 0.0492 0.0492 0.1675 0.1675 2.9746 2.9746 3.1973 3.1973 5.5327 5.5327 6.6937 6.6937 8.8591 8.8591 9.1358 9.1358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3512 0.2174 ( 6954 PWs) bands (ev): -22.1472 -22.1472 -21.2210 -21.2210 -21.1812 -21.1812 -21.1007 -21.1007 -20.4990 -20.4990 -20.4373 -20.4373 -18.8069 -18.8069 -14.1069 -14.1069 -7.4376 -7.4376 -7.2519 -7.2519 -5.1803 -5.1803 -4.7706 -4.7706 -4.6628 -4.6628 -4.3982 -4.3982 -4.2437 -4.2437 -4.0646 -4.0646 -2.5725 -2.5725 -2.4707 -2.4707 -2.3919 -2.3919 -2.1341 -2.1341 -2.0445 -2.0445 -1.8596 -1.8596 -1.7419 -1.7419 -1.6857 -1.6857 -1.6432 -1.6432 -1.5956 -1.5956 -1.4605 -1.4605 -1.1329 -1.1329 -1.0325 -1.0325 -0.9615 -0.9615 0.0718 0.0718 0.1745 0.1745 2.9685 2.9685 3.1847 3.1847 5.7299 5.7299 6.5974 6.5974 8.7370 8.7370 9.3921 9.3921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3512 0.4384 ( 6953 PWs) bands (ev): -22.1294 -22.1294 -21.2225 -21.2225 -21.1813 -21.1813 -21.1186 -21.1186 -20.5004 -20.5004 -20.4392 -20.4392 -18.8065 -18.8065 -14.1074 -14.1074 -7.4164 -7.4164 -7.2495 -7.2495 -5.2138 -5.2138 -4.7441 -4.7441 -4.7072 -4.7072 -4.3851 -4.3851 -4.2362 -4.2362 -4.0629 -4.0629 -2.5053 -2.5053 -2.4607 -2.4607 -2.4015 -2.4015 -2.0934 -2.0934 -2.0649 -2.0649 -1.8963 -1.8963 -1.8098 -1.8098 -1.7249 -1.7249 -1.6419 -1.6419 -1.5646 -1.5646 -1.5302 -1.5302 -1.1534 -1.1534 -0.9713 -0.9713 -0.9427 -0.9427 0.0876 0.0876 0.1966 0.1966 2.9564 2.9564 3.1747 3.1747 5.8978 5.8978 6.5634 6.5634 8.6456 8.6456 9.7175 9.7175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3512-0.4458 ( 6946 PWs) bands (ev): -22.1292 -22.1292 -21.2230 -21.2230 -21.1814 -21.1814 -21.1185 -21.1185 -20.5001 -20.5001 -20.4388 -20.4388 -18.8069 -18.8069 -14.1067 -14.1067 -7.4152 -7.4152 -7.2597 -7.2597 -5.1849 -5.1849 -4.7791 -4.7791 -4.6679 -4.6679 -4.3965 -4.3965 -4.2201 -4.2201 -4.1090 -4.1090 -2.5412 -2.5412 -2.4821 -2.4821 -2.3200 -2.3200 -2.0877 -2.0877 -2.0380 -2.0380 -1.8702 -1.8702 -1.8178 -1.8178 -1.7637 -1.7637 -1.6184 -1.6184 -1.5855 -1.5855 -1.5291 -1.5291 -1.1622 -1.1622 -0.9792 -0.9792 -0.9415 -0.9415 0.0769 0.0769 0.2022 0.2022 2.9552 2.9552 3.1741 3.1741 5.7811 5.7811 6.6663 6.6663 8.7077 8.7077 9.6237 9.6238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3512-0.2247 ( 6940 PWs) bands (ev): -22.1469 -22.1469 -21.2220 -21.2220 -21.1813 -21.1813 -21.1004 -21.1004 -20.4986 -20.4986 -20.4367 -20.4367 -18.8076 -18.8076 -14.1056 -14.1056 -7.4354 -7.4354 -7.2685 -7.2685 -5.1321 -5.1321 -4.7815 -4.7815 -4.6649 -4.6649 -4.3898 -4.3898 -4.2267 -4.2267 -4.1324 -4.1324 -2.5666 -2.5666 -2.5329 -2.5329 -2.3549 -2.3549 -2.0649 -2.0649 -2.0446 -2.0446 -1.8180 -1.8180 -1.7599 -1.7599 -1.6852 -1.6852 -1.6332 -1.6332 -1.5864 -1.5864 -1.4937 -1.4937 -1.1362 -1.1362 -1.0458 -1.0458 -0.9701 -0.9701 0.0510 0.0510 0.1846 0.1846 2.9635 2.9635 3.1936 3.1936 5.5624 5.5624 6.7369 6.7369 8.8378 8.8378 9.3279 9.3279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5080 0.0012 ( 6968 PWs) bands (ev): -22.1558 -22.1558 -21.2227 -21.2227 -21.1839 -21.1839 -21.0873 -21.0873 -20.4994 -20.4994 -20.4351 -20.4351 -18.8069 -18.8069 -14.1058 -14.1058 -7.5340 -7.5340 -7.1610 -7.1610 -5.1711 -5.1711 -4.7008 -4.7008 -4.6262 -4.6262 -4.4110 -4.4110 -4.2447 -4.2447 -4.1795 -4.1795 -2.6184 -2.6184 -2.4466 -2.4466 -2.3119 -2.3119 -2.0617 -2.0617 -2.0324 -2.0324 -1.8384 -1.8384 -1.7893 -1.7893 -1.7413 -1.7413 -1.6806 -1.6806 -1.5812 -1.5812 -1.3904 -1.3904 -1.1658 -1.1658 -1.0370 -1.0370 -0.9748 -0.9748 0.0277 0.0277 0.1431 0.1431 2.9307 2.9307 3.1846 3.1846 5.6401 5.6401 6.7527 6.7527 8.8638 8.8638 8.9954 8.9954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5080 0.2223 ( 6950 PWs) bands (ev): -22.1455 -22.1455 -21.2213 -21.2213 -21.1827 -21.1827 -21.1005 -21.1005 -20.5010 -20.5010 -20.4363 -20.4363 -18.8065 -18.8065 -14.1067 -14.1067 -7.4975 -7.4975 -7.1792 -7.1792 -5.2097 -5.2097 -4.7276 -4.7276 -4.6602 -4.6602 -4.3915 -4.3915 -4.2238 -4.2238 -4.1147 -4.1147 -2.5524 -2.5524 -2.4329 -2.4329 -2.3875 -2.3875 -2.1482 -2.1482 -2.0237 -2.0237 -1.8624 -1.8624 -1.7682 -1.7682 -1.6950 -1.6950 -1.6547 -1.6547 -1.6038 -1.6038 -1.4630 -1.4630 -1.1473 -1.1473 -1.0159 -1.0159 -0.9636 -0.9636 0.0335 0.0335 0.1498 0.1498 2.9699 2.9699 3.1625 3.1625 5.7504 5.7504 6.6585 6.6585 8.8070 8.8070 9.2743 9.2743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5080 0.4433 ( 6954 PWs) bands (ev): -22.1283 -22.1283 -21.2217 -21.2217 -21.1820 -21.1820 -21.1186 -21.1186 -20.5035 -20.5035 -20.4383 -20.4383 -18.8060 -18.8060 -14.1076 -14.1076 -7.4202 -7.4202 -7.2384 -7.2384 -5.2124 -5.2124 -4.7631 -4.7631 -4.7253 -4.7253 -4.3471 -4.3471 -4.1898 -4.1898 -4.0748 -4.0748 -2.5413 -2.5413 -2.4708 -2.4708 -2.4242 -2.4242 -2.1082 -2.1082 -2.0648 -2.0648 -1.8672 -1.8672 -1.8034 -1.8034 -1.6995 -1.6995 -1.6337 -1.6337 -1.5626 -1.5626 -1.5259 -1.5259 -1.1617 -1.1617 -0.9791 -0.9791 -0.9465 -0.9465 0.0530 0.0530 0.1651 0.1651 2.9690 2.9690 3.1638 3.1638 5.8934 5.8934 6.5739 6.5739 8.7167 8.7167 9.8106 9.8106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5080-0.4409 ( 6959 PWs) bands (ev): -22.1282 -22.1282 -21.2218 -21.2218 -21.1820 -21.1820 -21.1186 -21.1186 -20.5035 -20.5035 -20.4382 -20.4382 -18.8061 -18.8061 -14.1073 -14.1073 -7.4191 -7.4191 -7.2466 -7.2466 -5.1807 -5.1807 -4.7817 -4.7817 -4.6944 -4.6944 -4.3505 -4.3505 -4.1821 -4.1821 -4.1283 -4.1283 -2.5587 -2.5587 -2.5074 -2.5074 -2.3682 -2.3682 -2.1598 -2.1598 -2.0201 -2.0201 -1.8363 -1.8363 -1.7907 -1.7907 -1.7269 -1.7269 -1.6046 -1.6046 -1.5764 -1.5764 -1.5286 -1.5286 -1.1791 -1.1791 -0.9781 -0.9781 -0.9433 -0.9433 0.0617 0.0617 0.1697 0.1697 2.9351 2.9351 3.1798 3.1798 5.8279 5.8279 6.6588 6.6588 8.7065 8.7065 9.8049 9.8049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.5080-0.2198 ( 6949 PWs) bands (ev): -22.1455 -22.1455 -21.2215 -21.2215 -21.1827 -21.1827 -21.1005 -21.1005 -20.5009 -20.5009 -20.4361 -20.4361 -18.8067 -18.8067 -14.1062 -14.1062 -7.4981 -7.4981 -7.1903 -7.1903 -5.1514 -5.1514 -4.7381 -4.7381 -4.6370 -4.6370 -4.4087 -4.4087 -4.2348 -4.2348 -4.1585 -4.1585 -2.5570 -2.5570 -2.5057 -2.5057 -2.3595 -2.3595 -2.1278 -2.1278 -2.0287 -2.0287 -1.8073 -1.8073 -1.7581 -1.7581 -1.6915 -1.6915 -1.6530 -1.6530 -1.5897 -1.5897 -1.4832 -1.4832 -1.1686 -1.1686 -1.0177 -1.0177 -0.9595 -0.9595 0.0458 0.0458 0.1582 0.1582 2.9144 2.9144 3.1904 3.1904 5.6722 5.6722 6.7669 6.7669 8.8034 8.8034 9.2448 9.2448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2932-0.0000 ( 6966 PWs) bands (ev): -22.1642 -22.1642 -21.2127 -21.2127 -21.1779 -21.1779 -21.0881 -21.0881 -20.5070 -20.5070 -20.4327 -20.4327 -18.8072 -18.8072 -14.1004 -14.1004 -7.6351 -7.6351 -7.0892 -7.0892 -5.1574 -5.1574 -4.6722 -4.6722 -4.6004 -4.6004 -4.4233 -4.4233 -4.2516 -4.2516 -4.1900 -4.1900 -2.6477 -2.6477 -2.4831 -2.4831 -2.4257 -2.4257 -2.0646 -2.0646 -2.0055 -2.0055 -1.8304 -1.8304 -1.7325 -1.7325 -1.7090 -1.7090 -1.6349 -1.6349 -1.5369 -1.5369 -1.3729 -1.3729 -1.1962 -1.1962 -1.0385 -1.0385 -1.0132 -1.0132 0.0223 0.0223 0.1033 0.1033 3.0970 3.0970 3.1725 3.1725 5.5950 5.5950 6.7531 6.7531 8.7166 8.7166 8.9972 8.9972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2932 0.2211 ( 6965 PWs) bands (ev): -22.1537 -22.1537 -21.2125 -21.2125 -21.1768 -21.1768 -21.1009 -21.1009 -20.5085 -20.5085 -20.4336 -20.4336 -18.8068 -18.8068 -14.1008 -14.1008 -7.5858 -7.5858 -7.1380 -7.1380 -5.1475 -5.1475 -4.6978 -4.6978 -4.6433 -4.6433 -4.4056 -4.4056 -4.2318 -4.2318 -4.1658 -4.1658 -2.5624 -2.5624 -2.5054 -2.5054 -2.4524 -2.4524 -2.1338 -2.1338 -2.0394 -2.0394 -1.7989 -1.7989 -1.7273 -1.7273 -1.6581 -1.6581 -1.6230 -1.6230 -1.5572 -1.5572 -1.4624 -1.4624 -1.1578 -1.1578 -1.0349 -1.0349 -0.9841 -0.9841 0.0176 0.0176 0.1021 0.1021 3.0866 3.0866 3.1742 3.1742 5.6819 5.6819 6.7399 6.7399 8.7200 8.7200 9.2055 9.2055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2932 0.4421 ( 6948 PWs) bands (ev): -22.1361 -22.1361 -21.2152 -21.2152 -21.1762 -21.1762 -21.1175 -21.1175 -20.5108 -20.5108 -20.4353 -20.4353 -18.8060 -18.8060 -14.1015 -14.1015 -7.4640 -7.4640 -7.2594 -7.2594 -5.1333 -5.1333 -4.7412 -4.7412 -4.6972 -4.6972 -4.3670 -4.3670 -4.2096 -4.2096 -4.1316 -4.1316 -2.5660 -2.5660 -2.4958 -2.4958 -2.3966 -2.3966 -2.1951 -2.1951 -2.0449 -2.0449 -1.8358 -1.8358 -1.7470 -1.7470 -1.6803 -1.6803 -1.5863 -1.5863 -1.5579 -1.5579 -1.5130 -1.5130 -1.1378 -1.1378 -0.9909 -0.9909 -0.9590 -0.9590 0.0047 0.0047 0.0982 0.0982 3.0705 3.0705 3.1781 3.1781 5.8435 5.8435 6.6845 6.6845 8.7372 8.7372 9.6517 9.6517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2932-0.4421 ( 6948 PWs) bands (ev): -22.1361 -22.1361 -21.2152 -21.2152 -21.1762 -21.1762 -21.1175 -21.1175 -20.5108 -20.5108 -20.4353 -20.4353 -18.8060 -18.8060 -14.1015 -14.1015 -7.4640 -7.4640 -7.2594 -7.2594 -5.1333 -5.1333 -4.7412 -4.7412 -4.6972 -4.6972 -4.3670 -4.3670 -4.2096 -4.2096 -4.1316 -4.1316 -2.5660 -2.5660 -2.4958 -2.4958 -2.3966 -2.3966 -2.1951 -2.1951 -2.0449 -2.0449 -1.8358 -1.8358 -1.7470 -1.7470 -1.6803 -1.6803 -1.5863 -1.5863 -1.5579 -1.5579 -1.5130 -1.5130 -1.1378 -1.1378 -0.9909 -0.9909 -0.9590 -0.9590 0.0047 0.0047 0.0982 0.0982 3.0705 3.0705 3.1781 3.1781 5.8435 5.8435 6.6845 6.6845 8.7372 8.7372 9.6517 9.6517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2932-0.2211 ( 6965 PWs) bands (ev): -22.1537 -22.1537 -21.2125 -21.2125 -21.1768 -21.1768 -21.1009 -21.1009 -20.5085 -20.5085 -20.4336 -20.4336 -18.8068 -18.8068 -14.1008 -14.1008 -7.5858 -7.5858 -7.1380 -7.1380 -5.1475 -5.1475 -4.6978 -4.6978 -4.6433 -4.6433 -4.4056 -4.4056 -4.2318 -4.2318 -4.1658 -4.1658 -2.5624 -2.5624 -2.5054 -2.5054 -2.4524 -2.4524 -2.1338 -2.1338 -2.0394 -2.0394 -1.7989 -1.7989 -1.7273 -1.7273 -1.6582 -1.6582 -1.6230 -1.6230 -1.5572 -1.5572 -1.4624 -1.4624 -1.1578 -1.1578 -1.0349 -1.0349 -0.9841 -0.9841 0.0176 0.0176 0.1021 0.1021 3.0866 3.0866 3.1742 3.1742 5.6819 5.6819 6.7399 6.7399 8.7200 8.7200 9.2055 9.2055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1568-0.0025 ( 6966 PWs) bands (ev): -22.1609 -22.1609 -21.2203 -21.2203 -21.1768 -21.1768 -21.0873 -21.0873 -20.5043 -20.5043 -20.4336 -20.4336 -18.8070 -18.8070 -14.1029 -14.1029 -7.5044 -7.5044 -7.2395 -7.2395 -5.0987 -5.0987 -4.6542 -4.6542 -4.5963 -4.5963 -4.4572 -4.4572 -4.2770 -4.2770 -4.2142 -4.2142 -2.6629 -2.6629 -2.4262 -2.4262 -2.3387 -2.3387 -2.0471 -2.0471 -1.9629 -1.9629 -1.8470 -1.8470 -1.8141 -1.8141 -1.7445 -1.7445 -1.7025 -1.7025 -1.5109 -1.5109 -1.3865 -1.3865 -1.1591 -1.1591 -1.0540 -1.0540 -0.9812 -0.9812 -0.0314 -0.0314 0.1290 0.1290 2.9465 2.9465 3.2828 3.2828 5.7248 5.7248 6.6187 6.6187 8.8195 8.8195 8.8954 8.8954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1568 0.2186 ( 6956 PWs) bands (ev): -22.1506 -22.1506 -21.2187 -21.2187 -21.1766 -21.1766 -21.1001 -21.1001 -20.5059 -20.5059 -20.4347 -20.4347 -18.8065 -18.8065 -14.1035 -14.1035 -7.4775 -7.4775 -7.2508 -7.2508 -5.1158 -5.1158 -4.6915 -4.6915 -4.6555 -4.6555 -4.4026 -4.4026 -4.2359 -4.2359 -4.1841 -4.1841 -2.6017 -2.6017 -2.4864 -2.4864 -2.4059 -2.4059 -2.1160 -2.1160 -2.0097 -2.0097 -1.8220 -1.8220 -1.7551 -1.7551 -1.6926 -1.6926 -1.6515 -1.6515 -1.5363 -1.5363 -1.4691 -1.4691 -1.1565 -1.1565 -1.0307 -1.0307 -0.9646 -0.9646 0.0020 0.0020 0.1436 0.1436 2.9188 2.9188 3.2825 3.2825 5.7698 5.7698 6.6472 6.6472 8.7682 8.7682 9.1407 9.1407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1568 0.4397 ( 6945 PWs) bands (ev): -22.1331 -22.1331 -21.2196 -21.2196 -21.1775 -21.1775 -21.1166 -21.1166 -20.5083 -20.5083 -20.4366 -20.4366 -18.8058 -18.8058 -14.1041 -14.1041 -7.4244 -7.4244 -7.2762 -7.2762 -5.1696 -5.1696 -4.7665 -4.7665 -4.7025 -4.7025 -4.3438 -4.3438 -4.1943 -4.1943 -4.0807 -4.0807 -2.5766 -2.5766 -2.5487 -2.5487 -2.4509 -2.4509 -2.1058 -2.1058 -2.0424 -2.0424 -1.8372 -1.8372 -1.7873 -1.7873 -1.6980 -1.6980 -1.5949 -1.5949 -1.5383 -1.5383 -1.4950 -1.4950 -1.1775 -1.1775 -0.9906 -0.9906 -0.9471 -0.9471 0.0244 0.0244 0.1651 0.1651 2.9121 2.9121 3.2724 3.2724 5.8207 5.8207 6.6786 6.6786 8.6931 8.6931 9.8235 9.8235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1568-0.4446 ( 6947 PWs) bands (ev): -22.1330 -22.1330 -21.2200 -21.2200 -21.1774 -21.1774 -21.1166 -21.1166 -20.5082 -20.5082 -20.4365 -20.4365 -18.8059 -18.8059 -14.1038 -14.1038 -7.4255 -7.4255 -7.2735 -7.2735 -5.1852 -5.1852 -4.7835 -4.7835 -4.6827 -4.6827 -4.3556 -4.3556 -4.1889 -4.1889 -4.0648 -4.0648 -2.5919 -2.5919 -2.5313 -2.5313 -2.4112 -2.4112 -2.1042 -2.1042 -2.0455 -2.0455 -1.8512 -1.8512 -1.7873 -1.7873 -1.7243 -1.7243 -1.6033 -1.6033 -1.5337 -1.5337 -1.4848 -1.4848 -1.1693 -1.1693 -1.0006 -1.0006 -0.9444 -0.9444 0.0118 0.0118 0.1614 0.1614 2.9375 2.9375 3.2626 3.2626 5.8122 5.8122 6.6633 6.6633 8.7421 8.7421 9.6773 9.6773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1568-0.2235 ( 6964 PWs) bands (ev): -22.1505 -22.1505 -21.2195 -21.2195 -21.1762 -21.1762 -21.1000 -21.1000 -20.5057 -20.5057 -20.4345 -20.4345 -18.8067 -18.8067 -14.1031 -14.1031 -7.4781 -7.4781 -7.2479 -7.2479 -5.1449 -5.1449 -4.7257 -4.7257 -4.6216 -4.6216 -4.4018 -4.4018 -4.2244 -4.2244 -4.1718 -4.1718 -2.5969 -2.5969 -2.4792 -2.4792 -2.3539 -2.3539 -2.1031 -2.1031 -2.0276 -2.0276 -1.8387 -1.8387 -1.7950 -1.7950 -1.6987 -1.6987 -1.6511 -1.6511 -1.5195 -1.5195 -1.4709 -1.4709 -1.1350 -1.1350 -1.0530 -1.0530 -0.9626 -0.9626 -0.0225 -0.0225 0.1407 0.1407 2.9607 2.9607 3.2682 3.2682 5.7432 5.7432 6.6305 6.6305 8.8342 8.8342 9.1425 9.1425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0580-0.0037 ( 6950 PWs) bands (ev): -22.1576 -22.1576 -21.2224 -21.2224 -21.1819 -21.1819 -21.0873 -21.0873 -20.4979 -20.4979 -20.4360 -20.4360 -18.8076 -18.8076 -14.1058 -14.1058 -7.4492 -7.4492 -7.2637 -7.2637 -5.1258 -5.1258 -4.7825 -4.7825 -4.6533 -4.6533 -4.4106 -4.4106 -4.2564 -4.2564 -4.0711 -4.0711 -2.6384 -2.6384 -2.4758 -2.4758 -2.3915 -2.3915 -2.0722 -2.0722 -2.0319 -2.0319 -1.8129 -1.8129 -1.7361 -1.7361 -1.7055 -1.7055 -1.6809 -1.6809 -1.5678 -1.5678 -1.3833 -1.3833 -1.1338 -1.1338 -1.0765 -1.0765 -0.9851 -0.9851 0.0492 0.0492 0.1675 0.1675 2.9746 2.9746 3.1973 3.1973 5.5327 5.5327 6.6937 6.6937 8.8591 8.8591 9.1358 9.1358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0580 0.2174 ( 6954 PWs) bands (ev): -22.1472 -22.1472 -21.2210 -21.2210 -21.1812 -21.1812 -21.1007 -21.1007 -20.4990 -20.4990 -20.4373 -20.4373 -18.8069 -18.8069 -14.1069 -14.1069 -7.4376 -7.4376 -7.2519 -7.2519 -5.1803 -5.1803 -4.7706 -4.7706 -4.6628 -4.6628 -4.3982 -4.3982 -4.2437 -4.2437 -4.0646 -4.0646 -2.5725 -2.5725 -2.4707 -2.4707 -2.3919 -2.3919 -2.1341 -2.1341 -2.0445 -2.0445 -1.8596 -1.8596 -1.7420 -1.7420 -1.6857 -1.6857 -1.6432 -1.6432 -1.5956 -1.5956 -1.4605 -1.4605 -1.1329 -1.1329 -1.0325 -1.0325 -0.9615 -0.9615 0.0718 0.0718 0.1745 0.1745 2.9685 2.9685 3.1847 3.1847 5.7299 5.7299 6.5974 6.5974 8.7370 8.7370 9.3921 9.3921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0580 0.4384 ( 6953 PWs) bands (ev): -22.1294 -22.1294 -21.2225 -21.2225 -21.1813 -21.1813 -21.1186 -21.1186 -20.5004 -20.5004 -20.4392 -20.4392 -18.8065 -18.8065 -14.1074 -14.1074 -7.4164 -7.4164 -7.2495 -7.2495 -5.2138 -5.2138 -4.7441 -4.7441 -4.7072 -4.7072 -4.3851 -4.3851 -4.2362 -4.2362 -4.0629 -4.0629 -2.5053 -2.5053 -2.4607 -2.4607 -2.4015 -2.4015 -2.0934 -2.0934 -2.0649 -2.0649 -1.8963 -1.8963 -1.8098 -1.8098 -1.7249 -1.7249 -1.6419 -1.6419 -1.5646 -1.5646 -1.5302 -1.5302 -1.1534 -1.1534 -0.9713 -0.9713 -0.9427 -0.9427 0.0876 0.0876 0.1966 0.1966 2.9564 2.9564 3.1747 3.1747 5.8978 5.8978 6.5634 6.5634 8.6456 8.6456 9.7175 9.7175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0580-0.4458 ( 6946 PWs) bands (ev): -22.1292 -22.1292 -21.2230 -21.2230 -21.1814 -21.1814 -21.1185 -21.1185 -20.5001 -20.5001 -20.4388 -20.4388 -18.8069 -18.8069 -14.1067 -14.1067 -7.4152 -7.4152 -7.2597 -7.2597 -5.1849 -5.1849 -4.7791 -4.7791 -4.6679 -4.6679 -4.3965 -4.3965 -4.2201 -4.2201 -4.1090 -4.1090 -2.5412 -2.5412 -2.4821 -2.4821 -2.3200 -2.3200 -2.0877 -2.0877 -2.0380 -2.0380 -1.8702 -1.8702 -1.8178 -1.8178 -1.7637 -1.7637 -1.6184 -1.6184 -1.5855 -1.5855 -1.5291 -1.5291 -1.1622 -1.1622 -0.9792 -0.9792 -0.9415 -0.9415 0.0769 0.0769 0.2022 0.2022 2.9552 2.9552 3.1741 3.1741 5.7811 5.7811 6.6663 6.6663 8.7077 8.7077 9.6237 9.6237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0580-0.2247 ( 6940 PWs) bands (ev): -22.1469 -22.1469 -21.2220 -21.2220 -21.1813 -21.1813 -21.1004 -21.1004 -20.4986 -20.4986 -20.4367 -20.4367 -18.8076 -18.8076 -14.1056 -14.1056 -7.4354 -7.4354 -7.2685 -7.2685 -5.1321 -5.1321 -4.7815 -4.7815 -4.6649 -4.6649 -4.3898 -4.3898 -4.2267 -4.2267 -4.1324 -4.1324 -2.5666 -2.5666 -2.5329 -2.5329 -2.3549 -2.3549 -2.0649 -2.0649 -2.0446 -2.0446 -1.8180 -1.8180 -1.7599 -1.7599 -1.6852 -1.6852 -1.6332 -1.6332 -1.5864 -1.5864 -1.4937 -1.4937 -1.1362 -1.1362 -1.0458 -1.0458 -0.9701 -0.9701 0.0510 0.0510 0.1846 0.1846 2.9634 2.9634 3.1936 3.1936 5.5624 5.5624 6.7369 6.7369 8.8378 8.8378 9.3279 9.3279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2729-0.0049 ( 6956 PWs) bands (ev): -22.1503 -22.1503 -21.2292 -21.2292 -21.1895 -21.1895 -21.0866 -21.0866 -20.4894 -20.4894 -20.4390 -20.4390 -18.8079 -18.8079 -14.1105 -14.1105 -7.4632 -7.4632 -7.1805 -7.1805 -5.2203 -5.2203 -4.8402 -4.8402 -4.7051 -4.7051 -4.3814 -4.3814 -4.2279 -4.2279 -3.9560 -3.9560 -2.6241 -2.6241 -2.4970 -2.4970 -2.4011 -2.4011 -2.1031 -2.1031 -2.0537 -2.0537 -1.7927 -1.7927 -1.7195 -1.7195 -1.6904 -1.6904 -1.6782 -1.6782 -1.6324 -1.6324 -1.3812 -1.3812 -1.1423 -1.1423 -1.0727 -1.0727 -0.9720 -0.9720 0.1147 0.1147 0.2548 0.2548 2.9259 2.9259 3.0891 3.0891 5.3714 5.3714 6.8500 6.8500 8.8853 8.8853 9.3676 9.3676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2729 0.2161 ( 6942 PWs) bands (ev): -22.1398 -22.1398 -21.2277 -21.2277 -21.1884 -21.1884 -21.1005 -21.1005 -20.4901 -20.4901 -20.4404 -20.4404 -18.8074 -18.8074 -14.1118 -14.1118 -7.4425 -7.4425 -7.1813 -7.1813 -5.2549 -5.2549 -4.8137 -4.8137 -4.7015 -4.7015 -4.3781 -4.3781 -4.2291 -4.2291 -4.0087 -4.0087 -2.5339 -2.5339 -2.4370 -2.4370 -2.3823 -2.3823 -2.1104 -2.1104 -2.0755 -2.0755 -1.8619 -1.8619 -1.7520 -1.7520 -1.7233 -1.7233 -1.6662 -1.6662 -1.6197 -1.6197 -1.4794 -1.4794 -1.1399 -1.1399 -1.0221 -1.0221 -0.9542 -0.9542 0.1348 0.1348 0.2440 0.2440 2.9635 2.9635 3.0574 3.0574 5.6039 5.6039 6.6943 6.6943 8.7476 8.7476 9.6756 9.6756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2729 0.4372 ( 6921 PWs) bands (ev): -22.1221 -22.1221 -21.2283 -21.2283 -21.1877 -21.1877 -21.1201 -21.1201 -20.4910 -20.4910 -20.4424 -20.4424 -18.8072 -18.8072 -14.1128 -14.1128 -7.4060 -7.4060 -7.2020 -7.2020 -5.2560 -5.2560 -4.7359 -4.7359 -4.7108 -4.7108 -4.4116 -4.4116 -4.2478 -4.2478 -4.1028 -4.1028 -2.4113 -2.4113 -2.3555 -2.3555 -2.3197 -2.3197 -2.0693 -2.0693 -2.0625 -2.0625 -1.9721 -1.9721 -1.8356 -1.8356 -1.8063 -1.8063 -1.7085 -1.7085 -1.6100 -1.6100 -1.5440 -1.5440 -1.1534 -1.1534 -0.9546 -0.9546 -0.9330 -0.9330 0.1480 0.1480 0.2478 0.2478 2.9769 2.9769 3.0475 3.0475 5.9513 5.9513 6.4750 6.4750 8.6182 8.6182 9.6517 9.6517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2729-0.4470 ( 6909 PWs) bands (ev): -22.1220 -22.1220 -21.2286 -21.2286 -21.1880 -21.1880 -21.1200 -21.1200 -20.4908 -20.4908 -20.4421 -20.4421 -18.8075 -18.8075 -14.1121 -14.1121 -7.4040 -7.4040 -7.2146 -7.2146 -5.2155 -5.2155 -4.7468 -4.7468 -4.7074 -4.7074 -4.4080 -4.4080 -4.2388 -4.2388 -4.1510 -4.1510 -2.4705 -2.4705 -2.3512 -2.3512 -2.2933 -2.2933 -2.0515 -2.0515 -2.0320 -2.0320 -1.9260 -1.9260 -1.8460 -1.8460 -1.8199 -1.8199 -1.7204 -1.7204 -1.6111 -1.6111 -1.5392 -1.5392 -1.1635 -1.1635 -0.9558 -0.9558 -0.9350 -0.9350 0.1369 0.1369 0.2600 0.2600 2.9486 2.9486 3.0649 3.0649 5.8197 5.8197 6.6061 6.6061 8.6596 8.6596 9.6806 9.6806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2729-0.2260 ( 6945 PWs) bands (ev): -22.1397 -22.1397 -21.2283 -21.2283 -21.1888 -21.1888 -21.1003 -21.1003 -20.4898 -20.4898 -20.4399 -20.4399 -18.8080 -18.8080 -14.1107 -14.1107 -7.4414 -7.4414 -7.1994 -7.1994 -5.1908 -5.1908 -4.8083 -4.8083 -4.7284 -4.7284 -4.3666 -4.3666 -4.2153 -4.2153 -4.0782 -4.0782 -2.5750 -2.5750 -2.4531 -2.4531 -2.3833 -2.3833 -2.0881 -2.0881 -2.0252 -2.0252 -1.8250 -1.8250 -1.7696 -1.7696 -1.6883 -1.6883 -1.6608 -1.6608 -1.6189 -1.6189 -1.5011 -1.5011 -1.1537 -1.1537 -1.0228 -1.0228 -0.9615 -0.9615 0.1139 0.1139 0.2646 0.2646 2.9159 2.9159 3.0925 3.0925 5.4724 5.4724 6.8292 6.8292 8.8136 8.8136 9.4639 9.4639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5864-0.0000 ( 6962 PWs) bands (ev): -22.1491 -22.1491 -21.2291 -21.2291 -21.1909 -21.1909 -21.0866 -21.0866 -20.4903 -20.4903 -20.4385 -20.4385 -18.8074 -18.8074 -14.1105 -14.1105 -7.5085 -7.5085 -7.1231 -7.1231 -5.2472 -5.2472 -4.8066 -4.8066 -4.6887 -4.6887 -4.3742 -4.3742 -4.2269 -4.2269 -4.0110 -4.0110 -2.6146 -2.6146 -2.4842 -2.4842 -2.3510 -2.3510 -2.1050 -2.1050 -2.0460 -2.0460 -1.7843 -1.7843 -1.7325 -1.7325 -1.7130 -1.7130 -1.6909 -1.6909 -1.6595 -1.6595 -1.3889 -1.3889 -1.1585 -1.1585 -1.0523 -1.0523 -0.9672 -0.9672 0.1260 0.1260 0.2178 0.2178 2.8884 2.8884 3.0927 3.0927 5.4269 5.4269 6.8947 6.8947 8.9000 8.9000 9.3820 9.3820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5864 0.2211 ( 6955 PWs) bands (ev): -22.1388 -22.1388 -21.2278 -21.2278 -21.1897 -21.1897 -21.1004 -21.1004 -20.4913 -20.4913 -20.4396 -20.4396 -18.8073 -18.8073 -14.1114 -14.1114 -7.4748 -7.4748 -7.1482 -7.1482 -5.2395 -5.2395 -4.7994 -4.7994 -4.6897 -4.6897 -4.3779 -4.3779 -4.2237 -4.2237 -4.0594 -4.0594 -2.5477 -2.5477 -2.4584 -2.4584 -2.3430 -2.3430 -2.1449 -2.1449 -2.0140 -2.0140 -1.8425 -1.8425 -1.7554 -1.7554 -1.7240 -1.7240 -1.6698 -1.6698 -1.6375 -1.6375 -1.4831 -1.4831 -1.1590 -1.1590 -1.0118 -1.0118 -0.9550 -0.9550 0.1329 0.1329 0.2172 0.2172 2.9142 2.9142 3.0790 3.0790 5.5730 5.5730 6.7939 6.7939 8.7983 8.7983 9.5350 9.5350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5864 0.4421 ( 6930 PWs) bands (ev): -22.1214 -22.1214 -21.2277 -21.2277 -21.1884 -21.1884 -21.1201 -21.1201 -20.4929 -20.4929 -20.4418 -20.4418 -18.8070 -18.8070 -14.1127 -14.1127 -7.4062 -7.4062 -7.2021 -7.2021 -5.2344 -5.2344 -4.7658 -4.7658 -4.7019 -4.7019 -4.3916 -4.3916 -4.2140 -4.2140 -4.1352 -4.1352 -2.4571 -2.4571 -2.4007 -2.4007 -2.3038 -2.3038 -2.1118 -2.1118 -2.0280 -2.0280 -1.8889 -1.8889 -1.8515 -1.8515 -1.8014 -1.8014 -1.6917 -1.6917 -1.6088 -1.6088 -1.5461 -1.5461 -1.1663 -1.1663 -0.9568 -0.9568 -0.9348 -0.9348 0.1454 0.1454 0.2159 0.2159 2.9562 2.9562 3.0595 3.0595 5.8987 5.8987 6.5432 6.5432 8.6600 8.6600 9.6880 9.6880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5864-0.4421 ( 6930 PWs) bands (ev): -22.1214 -22.1214 -21.2277 -21.2277 -21.1884 -21.1884 -21.1201 -21.1201 -20.4929 -20.4929 -20.4418 -20.4418 -18.8070 -18.8070 -14.1127 -14.1127 -7.4062 -7.4062 -7.2021 -7.2021 -5.2344 -5.2344 -4.7658 -4.7658 -4.7019 -4.7019 -4.3916 -4.3916 -4.2140 -4.2140 -4.1352 -4.1352 -2.4571 -2.4571 -2.4007 -2.4007 -2.3038 -2.3038 -2.1118 -2.1118 -2.0280 -2.0280 -1.8889 -1.8889 -1.8514 -1.8514 -1.8014 -1.8014 -1.6917 -1.6917 -1.6088 -1.6088 -1.5461 -1.5461 -1.1663 -1.1663 -0.9568 -0.9568 -0.9348 -0.9348 0.1454 0.1454 0.2159 0.2159 2.9562 2.9562 3.0595 3.0595 5.8987 5.8987 6.5432 6.5432 8.6600 8.6600 9.6880 9.6880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5864-0.2211 ( 6955 PWs) bands (ev): -22.1388 -22.1388 -21.2278 -21.2278 -21.1897 -21.1897 -21.1004 -21.1004 -20.4913 -20.4913 -20.4396 -20.4396 -18.8073 -18.8073 -14.1114 -14.1114 -7.4748 -7.4748 -7.1482 -7.1482 -5.2395 -5.2395 -4.7994 -4.7994 -4.6897 -4.6897 -4.3779 -4.3779 -4.2237 -4.2237 -4.0594 -4.0594 -2.5477 -2.5477 -2.4584 -2.4584 -2.3430 -2.3430 -2.1449 -2.1449 -2.0140 -2.0140 -1.8425 -1.8425 -1.7554 -1.7554 -1.7240 -1.7240 -1.6698 -1.6698 -1.6375 -1.6375 -1.4831 -1.4831 -1.1590 -1.1590 -1.0118 -1.0118 -0.9550 -0.9550 0.1329 0.1329 0.2172 0.2172 2.9142 2.9142 3.0790 3.0790 5.5730 5.5730 6.7939 6.7939 8.7983 8.7983 9.5350 9.5350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3716-0.0012 ( 6968 PWs) bands (ev): -22.1558 -22.1558 -21.2227 -21.2227 -21.1839 -21.1839 -21.0873 -21.0873 -20.4994 -20.4994 -20.4351 -20.4351 -18.8069 -18.8069 -14.1058 -14.1058 -7.5340 -7.5340 -7.1610 -7.1610 -5.1711 -5.1711 -4.7008 -4.7008 -4.6262 -4.6262 -4.4110 -4.4110 -4.2447 -4.2447 -4.1795 -4.1795 -2.6184 -2.6184 -2.4466 -2.4466 -2.3119 -2.3119 -2.0617 -2.0617 -2.0324 -2.0324 -1.8384 -1.8384 -1.7893 -1.7893 -1.7413 -1.7413 -1.6806 -1.6806 -1.5812 -1.5812 -1.3904 -1.3904 -1.1658 -1.1658 -1.0370 -1.0370 -0.9748 -0.9748 0.0277 0.0277 0.1431 0.1431 2.9307 2.9307 3.1846 3.1846 5.6401 5.6401 6.7527 6.7527 8.8638 8.8638 8.9954 8.9954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3716 0.2198 ( 6949 PWs) bands (ev): -22.1455 -22.1455 -21.2215 -21.2215 -21.1827 -21.1827 -21.1005 -21.1005 -20.5009 -20.5009 -20.4361 -20.4361 -18.8067 -18.8067 -14.1062 -14.1062 -7.4981 -7.4981 -7.1903 -7.1903 -5.1514 -5.1514 -4.7381 -4.7381 -4.6370 -4.6370 -4.4088 -4.4088 -4.2348 -4.2348 -4.1585 -4.1585 -2.5570 -2.5570 -2.5057 -2.5057 -2.3595 -2.3595 -2.1278 -2.1278 -2.0287 -2.0287 -1.8074 -1.8074 -1.7581 -1.7581 -1.6915 -1.6915 -1.6530 -1.6530 -1.5897 -1.5897 -1.4832 -1.4832 -1.1686 -1.1686 -1.0176 -1.0176 -0.9595 -0.9595 0.0458 0.0458 0.1582 0.1582 2.9144 2.9144 3.1904 3.1904 5.6722 5.6722 6.7669 6.7669 8.8034 8.8034 9.2448 9.2448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3716 0.4409 ( 6959 PWs) bands (ev): -22.1282 -22.1282 -21.2218 -21.2218 -21.1820 -21.1820 -21.1186 -21.1186 -20.5035 -20.5035 -20.4382 -20.4382 -18.8061 -18.8061 -14.1073 -14.1073 -7.4191 -7.4191 -7.2466 -7.2466 -5.1807 -5.1807 -4.7817 -4.7817 -4.6944 -4.6944 -4.3505 -4.3505 -4.1821 -4.1821 -4.1283 -4.1283 -2.5587 -2.5587 -2.5074 -2.5074 -2.3682 -2.3682 -2.1598 -2.1598 -2.0201 -2.0201 -1.8363 -1.8363 -1.7907 -1.7907 -1.7269 -1.7269 -1.6046 -1.6046 -1.5764 -1.5764 -1.5286 -1.5286 -1.1791 -1.1791 -0.9781 -0.9781 -0.9433 -0.9433 0.0617 0.0617 0.1697 0.1697 2.9351 2.9351 3.1798 3.1798 5.8279 5.8279 6.6588 6.6588 8.7065 8.7065 9.8049 9.8049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3716-0.4433 ( 6954 PWs) bands (ev): -22.1283 -22.1283 -21.2217 -21.2217 -21.1820 -21.1820 -21.1186 -21.1186 -20.5035 -20.5035 -20.4383 -20.4383 -18.8060 -18.8060 -14.1076 -14.1076 -7.4202 -7.4202 -7.2384 -7.2384 -5.2124 -5.2124 -4.7631 -4.7631 -4.7253 -4.7253 -4.3471 -4.3471 -4.1898 -4.1898 -4.0748 -4.0748 -2.5413 -2.5413 -2.4708 -2.4708 -2.4242 -2.4242 -2.1082 -2.1082 -2.0648 -2.0648 -1.8672 -1.8672 -1.8034 -1.8034 -1.6995 -1.6995 -1.6337 -1.6337 -1.5626 -1.5626 -1.5259 -1.5259 -1.1617 -1.1617 -0.9791 -0.9791 -0.9465 -0.9465 0.0530 0.0530 0.1651 0.1651 2.9690 2.9690 3.1638 3.1638 5.8934 5.8934 6.5739 6.5739 8.7167 8.7167 9.8106 9.8106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3716-0.2223 ( 6950 PWs) bands (ev): -22.1455 -22.1455 -21.2213 -21.2213 -21.1827 -21.1827 -21.1005 -21.1005 -20.5010 -20.5010 -20.4363 -20.4363 -18.8065 -18.8065 -14.1067 -14.1067 -7.4975 -7.4975 -7.1792 -7.1792 -5.2097 -5.2097 -4.7276 -4.7276 -4.6602 -4.6602 -4.3915 -4.3915 -4.2238 -4.2238 -4.1147 -4.1147 -2.5524 -2.5524 -2.4329 -2.4329 -2.3875 -2.3875 -2.1482 -2.1482 -2.0237 -2.0237 -1.8624 -1.8624 -1.7682 -1.7682 -1.6950 -1.6950 -1.6548 -1.6548 -1.6038 -1.6038 -1.4630 -1.4630 -1.1473 -1.1473 -1.0159 -1.0159 -0.9636 -0.9636 0.0335 0.0335 0.1498 0.1498 2.9699 2.9699 3.1625 3.1625 5.7504 5.7504 6.6585 6.6585 8.8070 8.8070 9.2743 9.2743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.8370 ev ! total energy = -374.59456490 Ry Harris-Foulkes estimate = -374.59456489 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -220.03903101 Ry hartree contribution = 141.53356895 Ry xc contribution = -85.74937359 Ry ewald contribution = -210.33972925 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file SbS2NF6.save init_run : 4.98s CPU 5.19s WALL ( 1 calls) electrons : 236.50s CPU 239.89s WALL ( 1 calls) Called by init_run: wfcinit : 4.35s CPU 4.45s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 201.47s CPU 204.44s WALL ( 15 calls) sum_band : 32.90s CPU 33.21s WALL ( 15 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.09s CPU 0.08s WALL ( 16 calls) newd : 2.02s CPU 2.06s WALL ( 16 calls) mix_rho : 0.06s CPU 0.08s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.78s CPU 0.81s WALL ( 1953 calls) cegterg : 193.30s CPU 195.15s WALL ( 945 calls) Called by sum_band: sum_band:bec : 3.89s CPU 3.99s WALL ( 945 calls) addusdens : 1.82s CPU 1.84s WALL ( 15 calls) Called by *egterg: h_psi : 133.39s CPU 134.81s WALL ( 3768 calls) s_psi : 8.70s CPU 8.55s WALL ( 3768 calls) g_psi : 0.26s CPU 0.28s WALL ( 2760 calls) cdiaghg : 34.17s CPU 34.22s WALL ( 3705 calls) cegterg:over : 7.03s CPU 6.98s WALL ( 2760 calls) cegterg:upda : 5.29s CPU 5.52s WALL ( 2760 calls) cegterg:last : 1.94s CPU 2.05s WALL ( 945 calls) cdiaghg:chol : 1.95s CPU 2.01s WALL ( 3705 calls) cdiaghg:inve : 1.22s CPU 1.29s WALL ( 3705 calls) cdiaghg:para : 2.28s CPU 2.33s WALL ( 7410 calls) Called by h_psi: h_psi:vloc : 115.62s CPU 116.84s WALL ( 3768 calls) h_psi:vnl : 17.29s CPU 17.43s WALL ( 3768 calls) add_vuspsi : 8.59s CPU 8.77s WALL ( 3768 calls) General routines calbec : 11.99s CPU 11.87s WALL ( 4713 calls) fft : 0.16s CPU 0.19s WALL ( 480 calls) ffts : 0.05s CPU 0.03s WALL ( 124 calls) fftw : 129.30s CPU 130.79s WALL ( 901692 calls) interpolate : 0.08s CPU 0.09s WALL ( 124 calls) Parallel routines fft_scatter : 39.92s CPU 41.11s WALL ( 902296 calls) PWSCF : 4m 9.26s CPU 4m16.38s WALL This run was terminated on: 18: 7:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=