Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 0:29 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 68 19 2529 2529 371 Max 69 69 20 2533 2533 375 Sum 2461 2461 685 91091 91091 13449 bravais-lattice index = 14 lattice parameter (alat) = 9.8776 a.u. unit-cell volume = 943.5869 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.877598 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.113221 celldm(5)= -0.113221 celldm(6)= -0.113221 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.113221 0.993570 0.000000 ) a(3) = ( -0.113221 -0.126855 0.985438 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.113953 0.129563 ) b(2) = ( 0.000000 1.006472 0.129563 ) b(3) = ( 0.000000 0.000000 1.014777 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Br 7.00 79.90400 Br( 1.00) Cs 9.00 132.90550 Cs( 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 0.2029554), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4059107), wk = 0.0160000 k( 4) = ( 0.0000000 0.2012943 0.0259126), wk = 0.0160000 k( 5) = ( 0.0000000 0.2012943 0.2288679), wk = 0.0160000 k( 6) = ( 0.0000000 0.2012943 0.4318233), wk = 0.0160000 k( 7) = ( 0.0000000 0.2012943 -0.3799982), wk = 0.0160000 k( 8) = ( 0.0000000 0.2012943 -0.1770428), wk = 0.0160000 k( 9) = ( 0.0000000 0.4025887 0.0518251), wk = 0.0160000 k( 10) = ( 0.0000000 0.4025887 0.2547805), wk = 0.0160000 k( 11) = ( 0.0000000 0.4025887 0.4577358), wk = 0.0160000 k( 12) = ( 0.0000000 0.4025887 -0.3540856), wk = 0.0160000 k( 13) = ( 0.0000000 0.4025887 -0.1511302), wk = 0.0160000 k( 14) = ( 0.2000000 0.0227907 0.0259126), wk = 0.0160000 k( 15) = ( 0.2000000 0.0227907 0.2288679), wk = 0.0160000 k( 16) = ( 0.2000000 0.0227907 0.4318233), wk = 0.0160000 k( 17) = ( 0.2000000 0.0227907 -0.3799982), wk = 0.0160000 k( 18) = ( 0.2000000 0.0227907 -0.1770428), wk = 0.0160000 k( 19) = ( 0.2000000 0.2240850 0.0518251), wk = 0.0160000 k( 20) = ( 0.2000000 0.2240850 0.2547805), wk = 0.0160000 k( 21) = ( 0.2000000 0.2240850 0.4577358), wk = 0.0160000 k( 22) = ( 0.2000000 0.2240850 -0.3540856), wk = 0.0160000 k( 23) = ( 0.2000000 0.2240850 -0.1511302), wk = 0.0160000 k( 24) = ( 0.2000000 0.4253794 0.0777377), wk = 0.0160000 k( 25) = ( 0.2000000 0.4253794 0.2806930), wk = 0.0160000 k( 26) = ( 0.2000000 0.4253794 0.4836484), wk = 0.0160000 k( 27) = ( 0.2000000 0.4253794 -0.3281730), wk = 0.0160000 k( 28) = ( 0.2000000 0.4253794 -0.1252177), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3797980 -0.0259126), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3797980 0.1770428), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3797980 0.3799982), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3797980 -0.4318233), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3797980 -0.2288679), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1785037 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1785037 0.2029554), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1785037 0.4059107), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1785037 -0.4059107), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1785037 -0.2029554), wk = 0.0160000 k( 39) = ( 0.4000000 0.0455813 0.0518251), wk = 0.0160000 k( 40) = ( 0.4000000 0.0455813 0.2547805), wk = 0.0160000 k( 41) = ( 0.4000000 0.0455813 0.4577358), wk = 0.0160000 k( 42) = ( 0.4000000 0.0455813 -0.3540856), wk = 0.0160000 k( 43) = ( 0.4000000 0.0455813 -0.1511302), wk = 0.0160000 k( 44) = ( 0.4000000 0.2468757 0.0777377), wk = 0.0160000 k( 45) = ( 0.4000000 0.2468757 0.2806930), wk = 0.0160000 k( 46) = ( 0.4000000 0.2468757 0.4836484), wk = 0.0160000 k( 47) = ( 0.4000000 0.2468757 -0.3281730), wk = 0.0160000 k( 48) = ( 0.4000000 0.2468757 -0.1252177), wk = 0.0160000 k( 49) = ( 0.4000000 0.4481700 0.1036502), wk = 0.0160000 k( 50) = ( 0.4000000 0.4481700 0.3066056), wk = 0.0160000 k( 51) = ( 0.4000000 0.4481700 0.5095609), wk = 0.0160000 k( 52) = ( 0.4000000 0.4481700 -0.3022605), wk = 0.0160000 k( 53) = ( 0.4000000 0.4481700 -0.0993051), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3570074 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3570074 0.2029554), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3570074 0.4059107), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3570074 -0.4059107), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3570074 -0.2029554), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1557130 0.0259126), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1557130 0.2288679), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1557130 0.4318233), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1557130 -0.3799982), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1557130 -0.1770428), 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: 91091 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.68 Mb ( 638, 70) NL pseudopotentials 0.78 Mb ( 319, 160) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2530) G-vector shells 0.01 Mb ( 1957) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.73 Mb ( 638, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.34 Mb ( 160, 2, 70) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 57.96179, renormalised to 58.00000 Starting wfc are 66 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 6.0 secs per-process dynamical memory: 109.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 24.8 secs total energy = -360.54516388 Ry Harris-Foulkes estimate = -361.99666124 Ry estimated scf accuracy < 1.82677930 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-03, avg # of iterations = 3.0 total cpu time spent up to now is 44.3 secs total energy = -360.85020220 Ry Harris-Foulkes estimate = -362.19591982 Ry estimated scf accuracy < 2.91381650 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-03, avg # of iterations = 2.0 total cpu time spent up to now is 60.6 secs total energy = -361.44498931 Ry Harris-Foulkes estimate = -361.44994032 Ry estimated scf accuracy < 0.01243105 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 5.6 total cpu time spent up to now is 83.8 secs total energy = -361.44965010 Ry Harris-Foulkes estimate = -361.44979484 Ry estimated scf accuracy < 0.00031532 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-07, avg # of iterations = 3.8 total cpu time spent up to now is 104.1 secs total energy = -361.44976183 Ry Harris-Foulkes estimate = -361.44977614 Ry estimated scf accuracy < 0.00004165 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 120.9 secs total energy = -361.44977331 Ry Harris-Foulkes estimate = -361.44977259 Ry estimated scf accuracy < 0.00000107 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-09, avg # of iterations = 4.0 total cpu time spent up to now is 143.6 secs total energy = -361.44977387 Ry Harris-Foulkes estimate = -361.44977389 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 160.8 secs total energy = -361.44977388 Ry Harris-Foulkes estimate = -361.44977389 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-11, avg # of iterations = 2.0 total cpu time spent up to now is 177.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11301 PWs) bands (ev): -22.4713 -22.4713 -20.4119 -20.4119 -20.3730 -20.3730 -20.3619 -20.3619 -19.8607 -19.8607 -19.8606 -19.8606 -15.0315 -15.0315 -13.3828 -13.3828 -5.7546 -5.7546 -5.5236 -5.5236 -5.5048 -5.5048 -3.7845 -3.7845 -2.4971 -2.4971 -2.4924 -2.4924 -2.1833 -2.1833 -2.1708 -2.1708 -1.8651 -1.8651 -1.8368 -1.8368 -1.7993 -1.7993 -0.7117 -0.7117 -0.6087 -0.6087 -0.5171 -0.5171 -0.5011 -0.5011 -0.3662 -0.3662 -0.3141 -0.3141 -0.3015 -0.3015 -0.2915 -0.2915 -0.0694 -0.0694 1.1900 1.1900 5.6752 5.6752 6.0942 6.0942 6.2099 6.2099 9.3165 9.3165 10.4835 10.4835 10.4933 10.4933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2030 ( 11362 PWs) bands (ev): -22.4610 -22.4610 -20.4244 -20.4244 -20.3799 -20.3799 -20.3602 -20.3602 -19.8647 -19.8647 -19.8582 -19.8582 -15.0152 -15.0152 -13.3902 -13.3902 -5.7494 -5.7494 -5.5247 -5.5247 -5.4896 -5.4896 -3.8389 -3.8389 -2.6786 -2.6786 -2.6147 -2.6147 -2.1395 -2.1395 -1.9705 -1.9705 -1.8215 -1.8215 -1.7475 -1.7475 -1.5867 -1.5867 -0.7560 -0.7560 -0.6748 -0.6748 -0.6375 -0.6375 -0.5795 -0.5795 -0.5043 -0.5043 -0.4009 -0.4009 -0.2345 -0.2345 -0.1710 -0.1710 -0.0416 -0.0416 1.3135 1.3135 5.6180 5.6180 6.0270 6.0270 6.1547 6.1547 9.6968 9.6968 10.5758 10.5758 10.6715 10.6715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4059 ( 11390 PWs) bands (ev): -22.4439 -22.4439 -20.4549 -20.4549 -20.3859 -20.3859 -20.3515 -20.3515 -19.8717 -19.8717 -19.8545 -19.8545 -14.9886 -14.9886 -13.4025 -13.4025 -5.7457 -5.7457 -5.5270 -5.5270 -5.4568 -5.4568 -3.9218 -3.9218 -2.8726 -2.8726 -2.7128 -2.7128 -2.0914 -2.0914 -1.7904 -1.7904 -1.6753 -1.6753 -1.5489 -1.5489 -1.2742 -1.2742 -0.9942 -0.9942 -0.8881 -0.8881 -0.7967 -0.7967 -0.6849 -0.6849 -0.5601 -0.5601 -0.4211 -0.4211 -0.1612 -0.1612 -0.0880 -0.0880 -0.0208 -0.0208 1.4775 1.4775 5.5216 5.5216 5.9102 5.9102 6.0905 6.0905 10.3935 10.3935 10.7175 10.7175 11.1931 11.1931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2013 0.0259 ( 11362 PWs) bands (ev): -22.4610 -22.4610 -20.4244 -20.4244 -20.3799 -20.3799 -20.3602 -20.3602 -19.8647 -19.8647 -19.8581 -19.8581 -15.0152 -15.0152 -13.3902 -13.3902 -5.7494 -5.7494 -5.5247 -5.5247 -5.4896 -5.4896 -3.8389 -3.8389 -2.6786 -2.6786 -2.6147 -2.6147 -2.1395 -2.1395 -1.9705 -1.9705 -1.8215 -1.8215 -1.7474 -1.7474 -1.5867 -1.5867 -0.7560 -0.7560 -0.6747 -0.6747 -0.6376 -0.6376 -0.5795 -0.5795 -0.5043 -0.5043 -0.4009 -0.4009 -0.2345 -0.2345 -0.1710 -0.1710 -0.0416 -0.0416 1.3135 1.3135 5.6180 5.6180 6.0270 6.0270 6.1547 6.1547 9.6968 9.6968 10.5758 10.5758 10.6715 10.6715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2013 0.2289 ( 11396 PWs) bands (ev): -22.4504 -22.4504 -20.4335 -20.4335 -20.3866 -20.3866 -20.3633 -20.3633 -19.8645 -19.8645 -19.8589 -19.8589 -15.0030 -15.0030 -13.3892 -13.3892 -5.7656 -5.7656 -5.5428 -5.5428 -5.4974 -5.4974 -3.8446 -3.8446 -2.7465 -2.7465 -2.6181 -2.6181 -2.0563 -2.0563 -1.9296 -1.9296 -1.8119 -1.8119 -1.6935 -1.6935 -1.3493 -1.3493 -0.8997 -0.8997 -0.7953 -0.7953 -0.6493 -0.6493 -0.6140 -0.6140 -0.5726 -0.5726 -0.4556 -0.4556 -0.1801 -0.1801 -0.1330 -0.1330 -0.0369 -0.0369 1.3579 1.3579 5.5790 5.5790 5.9883 5.9883 6.1454 6.1454 10.1171 10.1171 10.7430 10.7430 10.8280 10.8280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2013 0.4318 ( 11402 PWs) bands (ev): -22.4345 -22.4345 -20.4551 -20.4551 -20.3937 -20.3937 -20.3565 -20.3565 -19.8740 -19.8740 -19.8563 -19.8563 -14.9870 -14.9870 -13.3914 -13.3914 -5.7735 -5.7735 -5.5571 -5.5571 -5.4619 -5.4619 -3.8698 -3.8698 -2.7981 -2.7981 -2.6634 -2.6634 -2.0262 -2.0262 -1.8706 -1.8706 -1.7190 -1.7190 -1.5838 -1.5838 -1.4331 -1.4331 -0.9026 -0.9026 -0.7981 -0.7981 -0.7646 -0.7646 -0.6796 -0.6796 -0.5721 -0.5721 -0.4862 -0.4862 -0.1383 -0.1383 -0.1077 -0.1077 -0.0355 -0.0355 1.4454 1.4454 5.5566 5.5566 5.9524 5.9524 6.1140 6.1140 10.5142 10.5142 10.8698 10.8698 11.2332 11.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2013-0.3800 ( 11412 PWs) bands (ev): -22.4355 -22.4355 -20.4515 -20.4515 -20.3940 -20.3940 -20.3549 -20.3549 -19.8769 -19.8769 -19.8563 -19.8563 -14.9894 -14.9894 -13.3936 -13.3936 -5.7586 -5.7586 -5.5369 -5.5369 -5.4493 -5.4493 -3.8790 -3.8790 -2.7737 -2.7737 -2.6878 -2.6878 -2.0533 -2.0533 -1.8755 -1.8755 -1.7272 -1.7272 -1.6458 -1.6458 -1.5490 -1.5490 -0.9038 -0.9038 -0.8163 -0.8163 -0.6646 -0.6646 -0.5988 -0.5988 -0.5600 -0.5600 -0.4552 -0.4552 -0.1528 -0.1528 -0.1227 -0.1227 -0.0371 -0.0371 1.4621 1.4621 5.5678 5.5678 5.9615 5.9615 6.1217 6.1217 10.4984 10.4984 10.6220 10.6220 11.0122 11.0122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2013-0.1770 ( 11403 PWs) bands (ev): -22.4520 -22.4520 -20.4281 -20.4281 -20.3869 -20.3869 -20.3604 -20.3604 -19.8695 -19.8695 -19.8587 -19.8587 -15.0067 -15.0067 -13.3928 -13.3928 -5.7407 -5.7407 -5.5189 -5.5189 -5.4676 -5.4676 -3.8631 -3.8631 -2.7281 -2.7281 -2.6214 -2.6214 -2.0793 -2.0793 -1.9421 -1.9421 -1.8813 -1.8813 -1.7269 -1.7269 -1.6134 -1.6134 -0.7678 -0.7678 -0.6691 -0.6691 -0.6446 -0.6446 -0.5911 -0.5911 -0.5249 -0.5249 -0.4033 -0.4033 -0.2325 -0.2325 -0.1647 -0.1647 -0.0248 -0.0248 1.3883 1.3883 5.6028 5.6028 6.0085 6.0085 6.1500 6.1500 9.8913 9.8913 10.5389 10.5389 10.8446 10.8446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4026 0.0518 ( 11390 PWs) bands (ev): -22.4439 -22.4439 -20.4549 -20.4549 -20.3859 -20.3859 -20.3515 -20.3515 -19.8717 -19.8717 -19.8545 -19.8545 -14.9886 -14.9886 -13.4025 -13.4025 -5.7457 -5.7457 -5.5270 -5.5270 -5.4568 -5.4568 -3.9218 -3.9218 -2.8726 -2.8726 -2.7128 -2.7128 -2.0913 -2.0913 -1.7904 -1.7904 -1.6753 -1.6753 -1.5489 -1.5489 -1.2742 -1.2742 -0.9942 -0.9942 -0.8880 -0.8880 -0.7968 -0.7968 -0.6850 -0.6850 -0.5600 -0.5600 -0.4211 -0.4211 -0.1612 -0.1612 -0.0880 -0.0880 -0.0208 -0.0208 1.4775 1.4775 5.5216 5.5216 5.9102 5.9102 6.0905 6.0905 10.3935 10.3935 10.7175 10.7175 11.1931 11.1931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4026 0.2548 ( 11402 PWs) bands (ev): -22.4345 -22.4345 -20.4542 -20.4542 -20.3968 -20.3968 -20.3542 -20.3542 -19.8736 -19.8736 -19.8567 -19.8567 -14.9870 -14.9870 -13.3914 -13.3914 -5.7682 -5.7682 -5.5489 -5.5489 -5.4782 -5.4782 -3.8684 -3.8684 -2.8046 -2.8046 -2.6456 -2.6456 -2.0212 -2.0212 -1.8642 -1.8642 -1.7343 -1.7343 -1.5893 -1.5893 -1.4369 -1.4369 -0.8834 -0.8834 -0.8529 -0.8529 -0.7727 -0.7727 -0.6416 -0.6416 -0.5830 -0.5830 -0.4660 -0.4660 -0.1671 -0.1671 -0.0815 -0.0815 -0.0313 -0.0313 1.4442 1.4442 5.5546 5.5546 5.9469 5.9469 6.1196 6.1196 10.5106 10.5106 10.9460 10.9460 11.1473 11.1473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4026 0.4577 ( 11390 PWs) bands (ev): -22.4199 -22.4199 -20.4582 -20.4582 -20.4121 -20.4121 -20.3500 -20.3500 -19.8844 -19.8844 -19.8566 -19.8566 -14.9869 -14.9869 -13.3755 -13.3755 -5.8057 -5.8057 -5.5847 -5.5847 -5.4511 -5.4511 -3.8009 -3.8009 -2.6741 -2.6741 -2.4963 -2.4963 -2.0612 -2.0612 -1.9789 -1.9789 -1.8605 -1.8605 -1.7632 -1.7632 -1.4997 -1.4997 -0.9230 -0.9230 -0.7388 -0.7388 -0.6592 -0.6592 -0.6228 -0.6228 -0.5513 -0.5513 -0.4219 -0.4219 -0.2034 -0.2034 -0.0935 -0.0935 -0.0693 -0.0693 1.4085 1.4085 5.6252 5.6252 6.0296 6.0296 6.1573 6.1573 10.3781 10.3781 10.8279 10.8279 11.3553 11.3553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4026-0.3541 ( 11413 PWs) bands (ev): -22.4206 -22.4206 -20.4559 -20.4559 -20.4124 -20.4124 -20.3489 -20.3489 -19.8864 -19.8864 -19.8566 -19.8566 -14.9884 -14.9884 -13.3769 -13.3769 -5.7976 -5.7976 -5.5717 -5.5717 -5.4428 -5.4428 -3.8067 -3.8067 -2.6705 -2.6705 -2.4949 -2.4949 -2.0834 -2.0834 -2.0078 -2.0078 -1.8657 -1.8657 -1.7887 -1.7887 -1.5149 -1.5149 -0.9476 -0.9476 -0.7268 -0.7268 -0.6603 -0.6603 -0.6005 -0.6005 -0.5042 -0.5042 -0.3937 -0.3937 -0.2108 -0.2108 -0.1002 -0.1002 -0.0763 -0.0763 1.4202 1.4202 5.6267 5.6267 6.0353 6.0353 6.1699 6.1699 10.3615 10.3615 10.6457 10.6457 11.3485 11.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4026-0.1511 ( 11412 PWs) bands (ev): -22.4355 -22.4355 -20.4514 -20.4514 -20.3966 -20.3966 -20.3522 -20.3522 -19.8766 -19.8766 -19.8568 -19.8568 -14.9894 -14.9894 -13.3936 -13.3936 -5.7554 -5.7554 -5.5317 -5.5317 -5.4580 -5.4580 -3.8817 -3.8817 -2.7887 -2.7887 -2.6733 -2.6733 -2.0522 -2.0522 -1.8586 -1.8586 -1.7536 -1.7536 -1.6159 -1.6159 -1.5502 -1.5502 -0.9050 -0.9050 -0.7759 -0.7759 -0.7378 -0.7378 -0.6121 -0.6121 -0.5549 -0.5549 -0.4392 -0.4392 -0.1791 -0.1791 -0.0896 -0.0896 -0.0355 -0.0355 1.4627 1.4627 5.5685 5.5685 5.9772 5.9772 6.1066 6.1066 10.4409 10.4409 10.6473 10.6473 11.0811 11.0811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0228 0.0259 ( 11362 PWs) bands (ev): -22.4610 -22.4610 -20.4244 -20.4244 -20.3798 -20.3798 -20.3602 -20.3602 -19.8647 -19.8647 -19.8581 -19.8581 -15.0152 -15.0152 -13.3902 -13.3902 -5.7494 -5.7494 -5.5247 -5.5247 -5.4896 -5.4896 -3.8389 -3.8389 -2.6786 -2.6786 -2.6147 -2.6147 -2.1395 -2.1395 -1.9705 -1.9705 -1.8215 -1.8215 -1.7475 -1.7475 -1.5867 -1.5867 -0.7560 -0.7560 -0.6747 -0.6747 -0.6376 -0.6376 -0.5795 -0.5795 -0.5043 -0.5043 -0.4009 -0.4009 -0.2345 -0.2345 -0.1710 -0.1710 -0.0416 -0.0416 1.3135 1.3135 5.6180 5.6180 6.0270 6.0270 6.1547 6.1547 9.6968 9.6968 10.5758 10.5758 10.6715 10.6715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0228 0.2289 ( 11396 PWs) bands (ev): -22.4504 -22.4504 -20.4335 -20.4335 -20.3865 -20.3865 -20.3633 -20.3633 -19.8646 -19.8646 -19.8589 -19.8589 -15.0030 -15.0030 -13.3892 -13.3892 -5.7656 -5.7656 -5.5428 -5.5428 -5.4974 -5.4974 -3.8446 -3.8446 -2.7465 -2.7465 -2.6181 -2.6181 -2.0563 -2.0563 -1.9296 -1.9296 -1.8119 -1.8119 -1.6935 -1.6935 -1.3493 -1.3493 -0.8997 -0.8997 -0.7954 -0.7954 -0.6494 -0.6494 -0.6140 -0.6140 -0.5726 -0.5726 -0.4556 -0.4556 -0.1801 -0.1801 -0.1330 -0.1330 -0.0369 -0.0369 1.3579 1.3579 5.5790 5.5790 5.9883 5.9883 6.1454 6.1454 10.1171 10.1171 10.7430 10.7430 10.8280 10.8280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0228 0.4318 ( 11402 PWs) bands (ev): -22.4345 -22.4345 -20.4542 -20.4542 -20.3968 -20.3968 -20.3542 -20.3542 -19.8736 -19.8736 -19.8567 -19.8567 -14.9870 -14.9870 -13.3914 -13.3914 -5.7682 -5.7682 -5.5489 -5.5489 -5.4781 -5.4781 -3.8684 -3.8684 -2.8046 -2.8046 -2.6456 -2.6456 -2.0212 -2.0212 -1.8642 -1.8642 -1.7343 -1.7343 -1.5893 -1.5893 -1.4369 -1.4369 -0.8833 -0.8833 -0.8529 -0.8529 -0.7727 -0.7727 -0.6416 -0.6416 -0.5830 -0.5830 -0.4660 -0.4660 -0.1670 -0.1670 -0.0815 -0.0815 -0.0313 -0.0313 1.4442 1.4442 5.5546 5.5546 5.9469 5.9469 6.1196 6.1196 10.5106 10.5106 10.9460 10.9460 11.1473 11.1473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0228-0.3800 ( 11412 PWs) bands (ev): -22.4355 -22.4355 -20.4514 -20.4514 -20.3966 -20.3966 -20.3522 -20.3522 -19.8766 -19.8766 -19.8568 -19.8568 -14.9894 -14.9894 -13.3936 -13.3936 -5.7554 -5.7554 -5.5317 -5.5317 -5.4580 -5.4580 -3.8817 -3.8817 -2.7887 -2.7887 -2.6733 -2.6733 -2.0523 -2.0523 -1.8586 -1.8586 -1.7535 -1.7535 -1.6159 -1.6159 -1.5502 -1.5502 -0.9050 -0.9050 -0.7759 -0.7759 -0.7378 -0.7378 -0.6121 -0.6121 -0.5549 -0.5549 -0.4392 -0.4392 -0.1791 -0.1791 -0.0896 -0.0896 -0.0355 -0.0355 1.4627 1.4627 5.5685 5.5685 5.9772 5.9772 6.1066 6.1066 10.4409 10.4409 10.6473 10.6473 11.0811 11.0811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0228-0.1770 ( 11403 PWs) bands (ev): -22.4520 -22.4520 -20.4281 -20.4281 -20.3868 -20.3868 -20.3605 -20.3605 -19.8696 -19.8696 -19.8587 -19.8587 -15.0067 -15.0067 -13.3928 -13.3928 -5.7407 -5.7407 -5.5189 -5.5189 -5.4676 -5.4676 -3.8631 -3.8631 -2.7281 -2.7281 -2.6214 -2.6214 -2.0793 -2.0793 -1.9421 -1.9421 -1.8813 -1.8813 -1.7269 -1.7269 -1.6134 -1.6134 -0.7677 -0.7677 -0.6691 -0.6691 -0.6446 -0.6446 -0.5910 -0.5910 -0.5249 -0.5249 -0.4033 -0.4033 -0.2326 -0.2326 -0.1647 -0.1647 -0.0248 -0.0248 1.3883 1.3883 5.6028 5.6028 6.0086 6.0086 6.1500 6.1500 9.8913 9.8913 10.5389 10.5389 10.8446 10.8446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2241 0.0518 ( 11396 PWs) bands (ev): -22.4504 -22.4504 -20.4335 -20.4335 -20.3865 -20.3865 -20.3633 -20.3633 -19.8646 -19.8646 -19.8589 -19.8589 -15.0030 -15.0030 -13.3892 -13.3892 -5.7656 -5.7656 -5.5428 -5.5428 -5.4974 -5.4974 -3.8446 -3.8446 -2.7465 -2.7465 -2.6181 -2.6181 -2.0563 -2.0563 -1.9296 -1.9296 -1.8119 -1.8119 -1.6935 -1.6935 -1.3493 -1.3493 -0.8997 -0.8997 -0.7954 -0.7954 -0.6494 -0.6494 -0.6140 -0.6140 -0.5726 -0.5726 -0.4556 -0.4556 -0.1801 -0.1801 -0.1330 -0.1330 -0.0369 -0.0369 1.3579 1.3579 5.5790 5.5790 5.9883 5.9883 6.1454 6.1454 10.1171 10.1171 10.7430 10.7430 10.8280 10.8280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2241 0.2548 ( 11378 PWs) bands (ev): -22.4397 -22.4397 -20.4416 -20.4416 -20.3868 -20.3868 -20.3749 -20.3749 -19.8614 -19.8614 -19.8613 -19.8613 -14.9962 -14.9962 -13.3818 -13.3818 -5.7811 -5.7811 -5.5437 -5.5437 -5.5257 -5.5257 -3.8391 -3.8391 -2.7151 -2.7151 -2.6599 -2.6599 -1.9813 -1.9813 -1.9572 -1.9572 -1.7379 -1.7379 -1.5639 -1.5639 -1.5384 -1.5384 -0.8007 -0.8007 -0.7532 -0.7532 -0.7474 -0.7474 -0.6268 -0.6268 -0.6001 -0.6001 -0.5785 -0.5785 -0.1143 -0.1143 -0.0752 -0.0752 -0.0457 -0.0457 1.3813 1.3813 5.5599 5.5599 5.9736 5.9736 6.0690 6.0690 10.6221 10.6221 10.8943 10.8943 10.9300 10.9300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2241 0.4577 ( 11380 PWs) bands (ev): -22.4249 -22.4249 -20.4564 -20.4564 -20.3970 -20.3970 -20.3663 -20.3663 -19.8731 -19.8731 -19.8593 -19.8593 -14.9886 -14.9886 -13.3781 -13.3781 -5.7764 -5.7764 -5.5533 -5.5533 -5.4774 -5.4774 -3.8669 -3.8669 -2.7979 -2.7979 -2.6142 -2.6142 -1.9811 -1.9811 -1.9307 -1.9307 -1.8129 -1.8129 -1.5978 -1.5978 -1.4710 -1.4710 -0.8661 -0.8661 -0.7945 -0.7945 -0.7074 -0.7074 -0.6177 -0.6177 -0.5954 -0.5954 -0.5237 -0.5237 -0.1253 -0.1253 -0.0765 -0.0765 -0.0370 -0.0370 1.4461 1.4461 5.5547 5.5547 5.9577 5.9577 6.0781 6.0781 10.8252 10.8252 10.9008 10.9008 11.2207 11.2208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2241-0.3541 ( 11397 PWs) bands (ev): -22.4267 -22.4267 -20.4510 -20.4510 -20.3967 -20.3967 -20.3627 -20.3627 -19.8779 -19.8779 -19.8609 -19.8609 -14.9907 -14.9907 -13.3832 -13.3832 -5.7609 -5.7609 -5.5327 -5.5327 -5.4406 -5.4406 -3.8919 -3.8919 -2.8514 -2.8514 -2.5930 -2.5930 -2.0135 -2.0135 -1.9136 -1.9136 -1.8144 -1.8144 -1.6463 -1.6463 -1.5280 -1.5280 -0.8990 -0.8990 -0.7233 -0.7233 -0.7120 -0.7120 -0.5823 -0.5823 -0.5572 -0.5572 -0.4847 -0.4847 -0.1350 -0.1350 -0.1149 -0.1149 -0.0552 -0.0552 1.4565 1.4565 5.5909 5.5909 6.0001 6.0001 6.1010 6.1010 10.6660 10.6660 10.7296 10.7296 10.9939 10.9939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2241-0.1511 ( 11405 PWs) bands (ev): -22.4425 -22.4425 -20.4342 -20.4342 -20.3834 -20.3834 -20.3706 -20.3706 -19.8687 -19.8687 -19.8641 -19.8641 -14.9995 -14.9995 -13.3902 -13.3902 -5.7474 -5.7474 -5.5257 -5.5257 -5.4642 -5.4642 -3.8721 -3.8721 -2.8067 -2.8067 -2.6146 -2.6146 -1.9797 -1.9797 -1.9414 -1.9414 -1.8400 -1.8400 -1.6971 -1.6971 -1.5571 -1.5571 -0.7951 -0.7951 -0.7018 -0.7018 -0.6443 -0.6443 -0.6094 -0.6094 -0.5699 -0.5699 -0.4769 -0.4769 -0.2027 -0.2027 -0.1599 -0.1599 -0.0282 -0.0282 1.4066 1.4066 5.6006 5.6006 6.0132 6.0132 6.1546 6.1546 10.1817 10.1817 10.6590 10.6590 10.9686 10.9686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4254 0.0777 ( 11402 PWs) bands (ev): -22.4345 -22.4345 -20.4552 -20.4552 -20.3937 -20.3937 -20.3564 -20.3564 -19.8740 -19.8740 -19.8562 -19.8562 -14.9870 -14.9870 -13.3914 -13.3914 -5.7735 -5.7735 -5.5571 -5.5571 -5.4619 -5.4619 -3.8698 -3.8698 -2.7981 -2.7981 -2.6634 -2.6634 -2.0262 -2.0262 -1.8707 -1.8707 -1.7190 -1.7190 -1.5838 -1.5838 -1.4331 -1.4331 -0.9026 -0.9026 -0.7982 -0.7982 -0.7646 -0.7646 -0.6796 -0.6796 -0.5720 -0.5720 -0.4861 -0.4861 -0.1383 -0.1383 -0.1077 -0.1077 -0.0355 -0.0355 1.4454 1.4454 5.5566 5.5566 5.9524 5.9524 6.1140 6.1140 10.5142 10.5142 10.8698 10.8698 11.2332 11.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4254 0.2807 ( 11380 PWs) bands (ev): -22.4249 -22.4249 -20.4565 -20.4565 -20.3970 -20.3970 -20.3663 -20.3663 -19.8732 -19.8732 -19.8593 -19.8593 -14.9886 -14.9886 -13.3781 -13.3781 -5.7764 -5.7764 -5.5532 -5.5532 -5.4775 -5.4775 -3.8669 -3.8669 -2.7979 -2.7979 -2.6142 -2.6142 -1.9811 -1.9811 -1.9307 -1.9307 -1.8128 -1.8128 -1.5978 -1.5978 -1.4710 -1.4710 -0.8661 -0.8661 -0.7945 -0.7945 -0.7074 -0.7074 -0.6177 -0.6177 -0.5954 -0.5954 -0.5236 -0.5236 -0.1253 -0.1253 -0.0765 -0.0765 -0.0370 -0.0370 1.4461 1.4461 5.5547 5.5547 5.9577 5.9577 6.0781 6.0781 10.8252 10.8252 10.9008 10.9008 11.2208 11.2208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4254 0.4836 ( 11411 PWs) bands (ev): -22.4111 -22.4111 -20.4610 -20.4610 -20.4047 -20.4047 -20.3652 -20.3652 -19.8819 -19.8819 -19.8637 -19.8637 -14.9905 -14.9905 -13.3643 -13.3643 -5.7729 -5.7729 -5.5512 -5.5512 -5.4485 -5.4485 -3.8762 -3.8762 -2.8115 -2.8115 -2.7016 -2.7016 -1.9874 -1.9874 -1.8468 -1.8468 -1.8084 -1.8084 -1.6142 -1.6142 -1.4607 -1.4607 -0.9413 -0.9413 -0.7724 -0.7724 -0.6702 -0.6702 -0.6528 -0.6528 -0.5434 -0.5434 -0.4833 -0.4833 -0.1512 -0.1512 -0.0902 -0.0902 -0.0594 -0.0594 1.4288 1.4288 5.6085 5.6085 6.0331 6.0331 6.0869 6.0869 10.6099 10.6099 11.0620 11.0620 11.2255 11.2255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4254-0.3282 ( 11429 PWs) bands (ev): -22.4124 -22.4124 -20.4576 -20.4576 -20.4036 -20.4036 -20.3623 -20.3623 -19.8850 -19.8850 -19.8662 -19.8662 -14.9901 -14.9901 -13.3691 -13.3691 -5.7626 -5.7626 -5.5384 -5.5384 -5.4386 -5.4386 -3.8891 -3.8891 -2.8952 -2.8952 -2.6372 -2.6372 -2.0307 -2.0307 -1.8651 -1.8651 -1.7249 -1.7249 -1.5663 -1.5663 -1.4740 -1.4740 -0.9846 -0.9846 -0.7386 -0.7386 -0.6613 -0.6613 -0.6317 -0.6317 -0.5769 -0.5769 -0.4859 -0.4859 -0.1749 -0.1749 -0.1128 -0.1128 -0.0830 -0.0830 1.4159 1.4159 5.6421 5.6421 6.0579 6.0579 6.1470 6.1470 10.6102 10.6102 10.8038 10.8038 11.2617 11.2617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4254-0.1252 ( 11403 PWs) bands (ev): -22.4269 -22.4269 -20.4525 -20.4525 -20.3920 -20.3920 -20.3636 -20.3636 -19.8765 -19.8765 -19.8647 -19.8647 -14.9879 -14.9879 -13.3858 -13.3858 -5.7621 -5.7621 -5.5348 -5.5348 -5.4559 -5.4559 -3.8873 -3.8873 -2.8885 -2.8885 -2.5887 -2.5887 -2.0306 -2.0306 -1.9128 -1.9128 -1.7644 -1.7644 -1.5735 -1.5735 -1.2993 -1.2993 -0.9650 -0.9650 -0.7854 -0.7854 -0.7190 -0.7190 -0.6705 -0.6705 -0.5879 -0.5879 -0.5074 -0.5074 -0.1726 -0.1726 -0.1115 -0.1115 -0.0544 -0.0544 1.4268 1.4268 5.6137 5.6137 6.0220 6.0220 6.1463 6.1463 10.5834 10.5834 10.7822 10.7822 11.3224 11.3224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3798-0.0259 ( 11412 PWs) bands (ev): -22.4355 -22.4355 -20.4516 -20.4516 -20.3939 -20.3939 -20.3549 -20.3549 -19.8769 -19.8769 -19.8563 -19.8563 -14.9894 -14.9894 -13.3936 -13.3936 -5.7586 -5.7586 -5.5369 -5.5369 -5.4493 -5.4493 -3.8790 -3.8790 -2.7737 -2.7737 -2.6878 -2.6878 -2.0533 -2.0533 -1.8756 -1.8756 -1.7272 -1.7272 -1.6458 -1.6458 -1.5490 -1.5490 -0.9038 -0.9038 -0.8162 -0.8162 -0.6646 -0.6646 -0.5989 -0.5989 -0.5600 -0.5600 -0.4551 -0.4551 -0.1528 -0.1528 -0.1227 -0.1227 -0.0371 -0.0371 1.4621 1.4621 5.5678 5.5678 5.9615 5.9615 6.1217 6.1217 10.4983 10.4983 10.6220 10.6220 11.0122 11.0122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3798 0.1770 ( 11397 PWs) bands (ev): -22.4267 -22.4267 -20.4510 -20.4510 -20.3967 -20.3967 -20.3626 -20.3626 -19.8779 -19.8779 -19.8609 -19.8609 -14.9907 -14.9907 -13.3832 -13.3832 -5.7609 -5.7609 -5.5327 -5.5327 -5.4407 -5.4407 -3.8919 -3.8919 -2.8514 -2.8514 -2.5930 -2.5930 -2.0135 -2.0135 -1.9136 -1.9136 -1.8144 -1.8144 -1.6463 -1.6463 -1.5280 -1.5280 -0.8990 -0.8990 -0.7233 -0.7233 -0.7120 -0.7120 -0.5823 -0.5823 -0.5572 -0.5572 -0.4847 -0.4847 -0.1350 -0.1350 -0.1149 -0.1149 -0.0552 -0.0552 1.4565 1.4565 5.5909 5.5909 6.0001 6.0001 6.1010 6.1010 10.6660 10.6661 10.7296 10.7296 10.9939 10.9939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3798 0.3800 ( 11429 PWs) bands (ev): -22.4124 -22.4124 -20.4574 -20.4574 -20.4026 -20.4026 -20.3636 -20.3636 -19.8852 -19.8852 -19.8659 -19.8659 -14.9901 -14.9901 -13.3691 -13.3691 -5.7757 -5.7757 -5.5339 -5.5339 -5.4238 -5.4238 -3.8980 -3.8980 -2.9257 -2.9257 -2.6141 -2.6141 -1.9664 -1.9664 -1.8913 -1.8913 -1.7029 -1.7029 -1.6089 -1.6089 -1.4875 -1.4875 -0.9489 -0.9489 -0.7907 -0.7907 -0.6822 -0.6822 -0.6250 -0.6250 -0.5584 -0.5584 -0.4668 -0.4668 -0.1696 -0.1696 -0.1147 -0.1147 -0.0873 -0.0873 1.4159 1.4159 5.6458 5.6458 6.0644 6.0644 6.1372 6.1372 10.5228 10.5228 10.9733 10.9733 11.1451 11.1451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3798-0.4318 ( 11398 PWs) bands (ev): -22.4126 -22.4126 -20.4578 -20.4578 -20.4011 -20.4011 -20.3633 -20.3633 -19.8843 -19.8843 -19.8682 -19.8682 -14.9884 -14.9884 -13.3708 -13.3708 -5.7684 -5.7684 -5.5419 -5.5419 -5.4384 -5.4384 -3.8912 -3.8912 -2.9192 -2.9192 -2.6199 -2.6199 -2.0549 -2.0549 -1.8435 -1.8435 -1.6922 -1.6922 -1.5153 -1.5153 -1.3897 -1.3897 -0.9131 -0.9131 -0.8630 -0.8630 -0.7112 -0.7112 -0.6557 -0.6557 -0.6055 -0.6055 -0.4679 -0.4679 -0.1843 -0.1843 -0.1143 -0.1143 -0.0936 -0.0936 1.3960 1.3960 5.6632 5.6632 6.0753 6.0753 6.1629 6.1629 10.5758 10.5758 10.9515 10.9515 11.2419 11.2420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3798-0.2289 ( 11403 PWs) bands (ev): -22.4269 -22.4269 -20.4519 -20.4519 -20.3915 -20.3915 -20.3648 -20.3648 -19.8766 -19.8766 -19.8644 -19.8644 -14.9879 -14.9879 -13.3858 -13.3858 -5.7651 -5.7651 -5.5346 -5.5346 -5.4524 -5.4524 -3.8881 -3.8881 -2.8947 -2.8947 -2.5735 -2.5735 -2.0186 -2.0186 -1.9381 -1.9381 -1.7251 -1.7251 -1.6169 -1.6169 -1.3021 -1.3021 -0.9705 -0.9705 -0.7925 -0.7925 -0.7586 -0.7586 -0.6066 -0.6066 -0.5763 -0.5763 -0.5121 -0.5121 -0.1579 -0.1579 -0.1269 -0.1269 -0.0587 -0.0587 1.4253 1.4253 5.6146 5.6146 6.0114 6.0114 6.1540 6.1540 10.6719 10.6719 10.7277 10.7277 11.2013 11.2014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1785 0.0000 ( 11403 PWs) bands (ev): -22.4520 -22.4520 -20.4281 -20.4281 -20.3868 -20.3868 -20.3604 -20.3604 -19.8696 -19.8696 -19.8587 -19.8587 -15.0067 -15.0067 -13.3928 -13.3928 -5.7407 -5.7407 -5.5189 -5.5189 -5.4676 -5.4676 -3.8631 -3.8631 -2.7281 -2.7281 -2.6214 -2.6214 -2.0792 -2.0792 -1.9422 -1.9422 -1.8813 -1.8813 -1.7269 -1.7269 -1.6134 -1.6134 -0.7677 -0.7677 -0.6691 -0.6691 -0.6446 -0.6446 -0.5911 -0.5911 -0.5249 -0.5249 -0.4033 -0.4033 -0.2325 -0.2325 -0.1647 -0.1647 -0.0248 -0.0248 1.3883 1.3883 5.6028 5.6028 6.0086 6.0086 6.1500 6.1500 9.8913 9.8913 10.5389 10.5389 10.8446 10.8446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1785 0.2030 ( 11405 PWs) bands (ev): -22.4425 -22.4425 -20.4342 -20.4342 -20.3834 -20.3834 -20.3706 -20.3706 -19.8687 -19.8687 -19.8641 -19.8641 -14.9995 -14.9995 -13.3902 -13.3902 -5.7474 -5.7474 -5.5257 -5.5257 -5.4642 -5.4642 -3.8721 -3.8721 -2.8067 -2.8067 -2.6146 -2.6146 -1.9798 -1.9798 -1.9414 -1.9414 -1.8400 -1.8400 -1.6971 -1.6971 -1.5571 -1.5571 -0.7951 -0.7951 -0.7018 -0.7018 -0.6442 -0.6442 -0.6094 -0.6094 -0.5699 -0.5699 -0.4769 -0.4769 -0.2027 -0.2027 -0.1599 -0.1599 -0.0282 -0.0282 1.4066 1.4066 5.6006 5.6006 6.0132 6.0132 6.1545 6.1545 10.1817 10.1817 10.6590 10.6590 10.9686 10.9686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1785 0.4059 ( 11403 PWs) bands (ev): -22.4269 -22.4269 -20.4519 -20.4519 -20.3915 -20.3915 -20.3648 -20.3648 -19.8765 -19.8765 -19.8645 -19.8645 -14.9879 -14.9879 -13.3858 -13.3858 -5.7651 -5.7651 -5.5346 -5.5346 -5.4524 -5.4524 -3.8881 -3.8881 -2.8947 -2.8947 -2.5735 -2.5735 -2.0186 -2.0186 -1.9382 -1.9382 -1.7251 -1.7251 -1.6169 -1.6169 -1.3021 -1.3021 -0.9705 -0.9705 -0.7926 -0.7926 -0.7586 -0.7586 -0.6066 -0.6066 -0.5763 -0.5763 -0.5121 -0.5121 -0.1579 -0.1579 -0.1269 -0.1269 -0.0587 -0.0587 1.4253 1.4253 5.6146 5.6146 6.0114 6.0114 6.1540 6.1540 10.6719 10.6719 10.7277 10.7277 11.2013 11.2013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1785-0.4059 ( 11403 PWs) bands (ev): -22.4269 -22.4269 -20.4525 -20.4525 -20.3920 -20.3920 -20.3637 -20.3637 -19.8765 -19.8765 -19.8647 -19.8647 -14.9879 -14.9879 -13.3858 -13.3858 -5.7621 -5.7621 -5.5348 -5.5348 -5.4559 -5.4559 -3.8873 -3.8873 -2.8885 -2.8885 -2.5887 -2.5887 -2.0306 -2.0306 -1.9128 -1.9128 -1.7644 -1.7644 -1.5735 -1.5735 -1.2993 -1.2993 -0.9650 -0.9650 -0.7854 -0.7854 -0.7189 -0.7189 -0.6705 -0.6705 -0.5879 -0.5879 -0.5074 -0.5074 -0.1726 -0.1726 -0.1115 -0.1115 -0.0544 -0.0544 1.4268 1.4268 5.6137 5.6137 6.0220 6.0220 6.1463 6.1463 10.5834 10.5834 10.7822 10.7822 11.3224 11.3225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1785-0.2030 ( 11405 PWs) bands (ev): -22.4425 -22.4425 -20.4342 -20.4342 -20.3834 -20.3834 -20.3707 -20.3707 -19.8688 -19.8688 -19.8640 -19.8640 -14.9995 -14.9995 -13.3902 -13.3902 -5.7474 -5.7474 -5.5257 -5.5257 -5.4643 -5.4643 -3.8721 -3.8721 -2.8067 -2.8067 -2.6146 -2.6146 -1.9797 -1.9797 -1.9414 -1.9414 -1.8400 -1.8400 -1.6971 -1.6971 -1.5571 -1.5571 -0.7950 -0.7950 -0.7018 -0.7018 -0.6442 -0.6442 -0.6094 -0.6094 -0.5699 -0.5699 -0.4770 -0.4770 -0.2027 -0.2027 -0.1599 -0.1599 -0.0282 -0.0282 1.4066 1.4066 5.6006 5.6006 6.0132 6.0132 6.1545 6.1545 10.1817 10.1817 10.6590 10.6590 10.9686 10.9686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0456 0.0518 ( 11390 PWs) bands (ev): -22.4439 -22.4439 -20.4550 -20.4550 -20.3858 -20.3858 -20.3515 -20.3515 -19.8717 -19.8717 -19.8545 -19.8545 -14.9886 -14.9886 -13.4025 -13.4025 -5.7457 -5.7457 -5.5270 -5.5270 -5.4568 -5.4568 -3.9218 -3.9218 -2.8726 -2.8726 -2.7128 -2.7128 -2.0913 -2.0913 -1.7904 -1.7904 -1.6753 -1.6753 -1.5489 -1.5489 -1.2742 -1.2742 -0.9942 -0.9942 -0.8881 -0.8881 -0.7967 -0.7967 -0.6849 -0.6849 -0.5601 -0.5601 -0.4210 -0.4210 -0.1612 -0.1612 -0.0880 -0.0880 -0.0208 -0.0208 1.4775 1.4775 5.5216 5.5216 5.9102 5.9102 6.0905 6.0905 10.3935 10.3935 10.7175 10.7175 11.1931 11.1931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0456 0.2548 ( 11402 PWs) bands (ev): -22.4345 -22.4345 -20.4552 -20.4552 -20.3936 -20.3936 -20.3565 -20.3565 -19.8741 -19.8741 -19.8562 -19.8562 -14.9870 -14.9870 -13.3914 -13.3914 -5.7735 -5.7735 -5.5571 -5.5571 -5.4619 -5.4619 -3.8698 -3.8698 -2.7981 -2.7981 -2.6634 -2.6634 -2.0262 -2.0262 -1.8706 -1.8706 -1.7190 -1.7190 -1.5838 -1.5838 -1.4331 -1.4331 -0.9027 -0.9027 -0.7982 -0.7982 -0.7646 -0.7646 -0.6796 -0.6796 -0.5720 -0.5720 -0.4862 -0.4862 -0.1383 -0.1383 -0.1077 -0.1077 -0.0355 -0.0355 1.4454 1.4454 5.5566 5.5566 5.9524 5.9524 6.1140 6.1140 10.5142 10.5142 10.8698 10.8698 11.2332 11.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0456 0.4577 ( 11390 PWs) bands (ev): -22.4199 -22.4199 -20.4582 -20.4582 -20.4121 -20.4121 -20.3500 -20.3500 -19.8845 -19.8845 -19.8566 -19.8566 -14.9869 -14.9869 -13.3755 -13.3755 -5.8057 -5.8057 -5.5847 -5.5847 -5.4511 -5.4511 -3.8009 -3.8009 -2.6741 -2.6741 -2.4963 -2.4963 -2.0612 -2.0612 -1.9789 -1.9789 -1.8605 -1.8605 -1.7632 -1.7632 -1.4997 -1.4997 -0.9230 -0.9230 -0.7388 -0.7388 -0.6593 -0.6593 -0.6228 -0.6228 -0.5513 -0.5513 -0.4219 -0.4219 -0.2034 -0.2034 -0.0935 -0.0935 -0.0693 -0.0693 1.4085 1.4085 5.6252 5.6252 6.0296 6.0296 6.1573 6.1573 10.3781 10.3781 10.8279 10.8279 11.3553 11.3553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0456-0.3541 ( 11413 PWs) bands (ev): -22.4206 -22.4206 -20.4559 -20.4559 -20.4123 -20.4123 -20.3489 -20.3489 -19.8865 -19.8865 -19.8565 -19.8565 -14.9884 -14.9884 -13.3769 -13.3769 -5.7976 -5.7976 -5.5717 -5.5717 -5.4428 -5.4428 -3.8067 -3.8067 -2.6705 -2.6705 -2.4949 -2.4949 -2.0834 -2.0834 -2.0078 -2.0078 -1.8657 -1.8657 -1.7887 -1.7887 -1.5149 -1.5149 -0.9476 -0.9476 -0.7267 -0.7267 -0.6603 -0.6603 -0.6005 -0.6005 -0.5042 -0.5042 -0.3937 -0.3937 -0.2109 -0.2109 -0.1002 -0.1002 -0.0762 -0.0762 1.4202 1.4202 5.6267 5.6267 6.0353 6.0353 6.1699 6.1699 10.3614 10.3614 10.6457 10.6457 11.3485 11.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0456-0.1511 ( 11412 PWs) bands (ev): -22.4355 -22.4355 -20.4516 -20.4516 -20.3939 -20.3939 -20.3550 -20.3550 -19.8770 -19.8770 -19.8563 -19.8563 -14.9894 -14.9894 -13.3936 -13.3936 -5.7586 -5.7586 -5.5369 -5.5369 -5.4493 -5.4493 -3.8790 -3.8790 -2.7737 -2.7737 -2.6878 -2.6878 -2.0533 -2.0533 -1.8756 -1.8756 -1.7272 -1.7272 -1.6458 -1.6458 -1.5490 -1.5490 -0.9038 -0.9038 -0.8163 -0.8163 -0.6646 -0.6646 -0.5988 -0.5988 -0.5600 -0.5600 -0.4552 -0.4552 -0.1528 -0.1528 -0.1227 -0.1227 -0.0370 -0.0370 1.4621 1.4621 5.5678 5.5678 5.9615 5.9615 6.1217 6.1217 10.4983 10.4983 10.6220 10.6220 11.0122 11.0122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2469 0.0777 ( 11402 PWs) bands (ev): -22.4345 -22.4345 -20.4542 -20.4542 -20.3968 -20.3968 -20.3542 -20.3542 -19.8736 -19.8736 -19.8567 -19.8567 -14.9870 -14.9870 -13.3914 -13.3914 -5.7682 -5.7682 -5.5489 -5.5489 -5.4782 -5.4782 -3.8684 -3.8684 -2.8046 -2.8046 -2.6456 -2.6456 -2.0212 -2.0212 -1.8642 -1.8642 -1.7343 -1.7343 -1.5893 -1.5893 -1.4369 -1.4369 -0.8834 -0.8834 -0.8529 -0.8529 -0.7727 -0.7727 -0.6416 -0.6416 -0.5831 -0.5831 -0.4659 -0.4659 -0.1670 -0.1670 -0.0815 -0.0815 -0.0313 -0.0313 1.4442 1.4442 5.5546 5.5546 5.9469 5.9469 6.1196 6.1196 10.5106 10.5106 10.9460 10.9460 11.1473 11.1473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2469 0.2807 ( 11380 PWs) bands (ev): -22.4249 -22.4249 -20.4565 -20.4565 -20.3969 -20.3969 -20.3664 -20.3664 -19.8732 -19.8732 -19.8593 -19.8593 -14.9886 -14.9886 -13.3781 -13.3781 -5.7764 -5.7764 -5.5533 -5.5533 -5.4775 -5.4775 -3.8669 -3.8669 -2.7979 -2.7979 -2.6142 -2.6142 -1.9810 -1.9810 -1.9307 -1.9307 -1.8128 -1.8128 -1.5978 -1.5978 -1.4710 -1.4710 -0.8661 -0.8661 -0.7945 -0.7945 -0.7074 -0.7074 -0.6178 -0.6178 -0.5954 -0.5954 -0.5236 -0.5236 -0.1253 -0.1253 -0.0765 -0.0765 -0.0370 -0.0370 1.4461 1.4461 5.5547 5.5547 5.9577 5.9577 6.0781 6.0781 10.8252 10.8252 10.9008 10.9008 11.2208 11.2208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2469 0.4836 ( 11411 PWs) bands (ev): -22.4111 -22.4111 -20.4610 -20.4610 -20.4046 -20.4046 -20.3652 -20.3652 -19.8820 -19.8820 -19.8637 -19.8637 -14.9905 -14.9905 -13.3643 -13.3643 -5.7729 -5.7729 -5.5511 -5.5511 -5.4485 -5.4485 -3.8762 -3.8762 -2.8115 -2.8115 -2.7016 -2.7016 -1.9874 -1.9874 -1.8468 -1.8468 -1.8084 -1.8084 -1.6142 -1.6142 -1.4608 -1.4608 -0.9413 -0.9413 -0.7724 -0.7724 -0.6702 -0.6702 -0.6528 -0.6528 -0.5434 -0.5434 -0.4833 -0.4833 -0.1512 -0.1512 -0.0902 -0.0902 -0.0594 -0.0594 1.4288 1.4288 5.6085 5.6085 6.0331 6.0331 6.0869 6.0869 10.6099 10.6099 11.0620 11.0620 11.2255 11.2255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2469-0.3282 ( 11429 PWs) bands (ev): -22.4124 -22.4124 -20.4575 -20.4575 -20.4025 -20.4025 -20.3636 -20.3636 -19.8852 -19.8852 -19.8658 -19.8658 -14.9901 -14.9901 -13.3691 -13.3691 -5.7757 -5.7757 -5.5339 -5.5339 -5.4238 -5.4238 -3.8980 -3.8980 -2.9257 -2.9257 -2.6142 -2.6142 -1.9664 -1.9664 -1.8913 -1.8913 -1.7029 -1.7029 -1.6089 -1.6089 -1.4875 -1.4875 -0.9489 -0.9489 -0.7907 -0.7907 -0.6822 -0.6822 -0.6250 -0.6250 -0.5584 -0.5584 -0.4668 -0.4668 -0.1696 -0.1696 -0.1147 -0.1147 -0.0873 -0.0873 1.4159 1.4159 5.6458 5.6458 6.0644 6.0644 6.1371 6.1371 10.5228 10.5228 10.9733 10.9733 11.1451 11.1451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2469-0.1252 ( 11403 PWs) bands (ev): -22.4269 -22.4269 -20.4519 -20.4519 -20.3915 -20.3915 -20.3648 -20.3648 -19.8766 -19.8766 -19.8644 -19.8644 -14.9879 -14.9879 -13.3858 -13.3858 -5.7651 -5.7651 -5.5346 -5.5346 -5.4524 -5.4524 -3.8881 -3.8881 -2.8947 -2.8947 -2.5735 -2.5735 -2.0186 -2.0186 -1.9381 -1.9381 -1.7251 -1.7251 -1.6169 -1.6169 -1.3021 -1.3021 -0.9705 -0.9705 -0.7925 -0.7925 -0.7586 -0.7586 -0.6065 -0.6065 -0.5763 -0.5763 -0.5121 -0.5121 -0.1579 -0.1579 -0.1269 -0.1269 -0.0587 -0.0587 1.4253 1.4253 5.6146 5.6146 6.0114 6.0114 6.1540 6.1540 10.6718 10.6718 10.7277 10.7277 11.2013 11.2013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4482 0.1037 ( 11390 PWs) bands (ev): -22.4199 -22.4199 -20.4582 -20.4582 -20.4121 -20.4121 -20.3500 -20.3500 -19.8845 -19.8845 -19.8566 -19.8566 -14.9869 -14.9869 -13.3755 -13.3755 -5.8057 -5.8057 -5.5847 -5.5847 -5.4511 -5.4511 -3.8008 -3.8008 -2.6741 -2.6741 -2.4963 -2.4963 -2.0613 -2.0613 -1.9789 -1.9789 -1.8605 -1.8605 -1.7632 -1.7632 -1.4997 -1.4997 -0.9230 -0.9230 -0.7388 -0.7388 -0.6593 -0.6593 -0.6228 -0.6228 -0.5513 -0.5513 -0.4218 -0.4218 -0.2034 -0.2034 -0.0935 -0.0935 -0.0693 -0.0693 1.4085 1.4085 5.6252 5.6252 6.0296 6.0296 6.1573 6.1573 10.3781 10.3781 10.8279 10.8279 11.3553 11.3553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4482 0.3066 ( 11411 PWs) bands (ev): -22.4111 -22.4111 -20.4610 -20.4610 -20.4046 -20.4046 -20.3652 -20.3652 -19.8820 -19.8820 -19.8637 -19.8637 -14.9905 -14.9905 -13.3643 -13.3643 -5.7729 -5.7729 -5.5511 -5.5511 -5.4485 -5.4485 -3.8762 -3.8762 -2.8115 -2.8115 -2.7016 -2.7016 -1.9874 -1.9874 -1.8468 -1.8468 -1.8084 -1.8084 -1.6142 -1.6142 -1.4608 -1.4608 -0.9413 -0.9413 -0.7724 -0.7724 -0.6702 -0.6702 -0.6528 -0.6528 -0.5434 -0.5434 -0.4832 -0.4832 -0.1512 -0.1512 -0.0902 -0.0902 -0.0594 -0.0594 1.4288 1.4288 5.6085 5.6085 6.0331 6.0331 6.0869 6.0869 10.6099 10.6099 11.0620 11.0620 11.2255 11.2255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4482 0.5096 ( 11429 PWs) bands (ev): -22.3982 -22.3982 -20.4654 -20.4654 -20.3927 -20.3927 -20.3802 -20.3802 -19.8806 -19.8806 -19.8805 -19.8805 -14.9940 -14.9940 -13.3527 -13.3527 -5.7159 -5.7159 -5.4853 -5.4853 -5.4252 -5.4252 -4.0065 -4.0065 -3.0118 -3.0118 -2.9864 -2.9864 -1.7883 -1.7883 -1.6319 -1.6319 -1.6252 -1.6252 -1.4868 -1.4868 -1.3271 -1.3271 -1.0119 -1.0119 -0.9610 -0.9610 -0.6789 -0.6789 -0.6514 -0.6514 -0.6227 -0.6227 -0.5233 -0.5233 -0.1544 -0.1544 -0.0956 -0.0956 -0.0646 -0.0646 1.4257 1.4257 5.6250 5.6250 6.0533 6.0533 6.0909 6.0909 10.8413 10.8413 10.8527 10.8527 11.3476 11.3476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4482-0.3023 ( 11421 PWs) bands (ev): -22.3991 -22.3991 -20.4630 -20.4630 -20.3911 -20.3911 -20.3786 -20.3786 -19.8835 -19.8835 -19.8820 -19.8820 -14.9927 -14.9927 -13.3567 -13.3567 -5.7187 -5.7187 -5.4838 -5.4838 -5.4061 -5.4061 -4.0153 -4.0153 -3.0967 -3.0967 -2.9244 -2.9244 -1.8166 -1.8166 -1.6539 -1.6539 -1.5620 -1.5620 -1.3887 -1.3887 -1.2390 -1.2390 -1.0257 -1.0257 -0.9572 -0.9572 -0.8381 -0.8381 -0.6627 -0.6627 -0.6209 -0.6209 -0.4976 -0.4976 -0.1629 -0.1629 -0.1166 -0.1166 -0.0915 -0.0915 1.4055 1.4055 5.6616 5.6616 6.0959 6.0959 6.1184 6.1184 10.7448 10.7448 10.8078 10.8078 11.5723 11.5723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4482-0.0993 ( 11398 PWs) bands (ev): -22.4126 -22.4126 -20.4578 -20.4578 -20.4011 -20.4011 -20.3633 -20.3633 -19.8843 -19.8843 -19.8682 -19.8682 -14.9884 -14.9884 -13.3708 -13.3708 -5.7684 -5.7684 -5.5419 -5.5419 -5.4384 -5.4384 -3.8912 -3.8912 -2.9192 -2.9192 -2.6199 -2.6199 -2.0549 -2.0549 -1.8435 -1.8435 -1.6922 -1.6922 -1.5153 -1.5153 -1.3897 -1.3897 -0.9131 -0.9131 -0.8630 -0.8630 -0.7112 -0.7112 -0.6557 -0.6557 -0.6055 -0.6055 -0.4679 -0.4679 -0.1843 -0.1843 -0.1143 -0.1143 -0.0937 -0.0937 1.3960 1.3960 5.6632 5.6632 6.0753 6.0753 6.1629 6.1629 10.5758 10.5758 10.9515 10.9515 11.2419 11.2419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3570 0.0000 ( 11413 PWs) bands (ev): -22.4205 -22.4205 -20.4560 -20.4560 -20.4123 -20.4123 -20.3489 -20.3489 -19.8865 -19.8865 -19.8565 -19.8565 -14.9884 -14.9884 -13.3769 -13.3769 -5.7976 -5.7976 -5.5717 -5.5717 -5.4428 -5.4428 -3.8067 -3.8067 -2.6705 -2.6705 -2.4949 -2.4949 -2.0834 -2.0834 -2.0078 -2.0078 -1.8657 -1.8657 -1.7887 -1.7887 -1.5149 -1.5149 -0.9476 -0.9476 -0.7268 -0.7268 -0.6603 -0.6603 -0.6005 -0.6005 -0.5042 -0.5042 -0.3937 -0.3937 -0.2108 -0.2108 -0.1002 -0.1002 -0.0763 -0.0763 1.4202 1.4202 5.6267 5.6267 6.0353 6.0353 6.1698 6.1698 10.3614 10.3614 10.6457 10.6457 11.3485 11.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3570 0.2030 ( 11429 PWs) bands (ev): -22.4124 -22.4124 -20.4576 -20.4576 -20.4035 -20.4035 -20.3623 -20.3623 -19.8851 -19.8851 -19.8661 -19.8661 -14.9901 -14.9901 -13.3691 -13.3691 -5.7626 -5.7626 -5.5384 -5.5384 -5.4387 -5.4387 -3.8891 -3.8891 -2.8952 -2.8952 -2.6372 -2.6372 -2.0307 -2.0307 -1.8651 -1.8651 -1.7249 -1.7249 -1.5663 -1.5663 -1.4740 -1.4740 -0.9846 -0.9846 -0.7386 -0.7386 -0.6612 -0.6612 -0.6318 -0.6318 -0.5769 -0.5769 -0.4859 -0.4859 -0.1749 -0.1749 -0.1128 -0.1128 -0.0830 -0.0830 1.4159 1.4159 5.6421 5.6421 6.0579 6.0579 6.1470 6.1470 10.6102 10.6102 10.8038 10.8038 11.2617 11.2617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3570 0.4059 ( 11421 PWs) bands (ev): -22.3991 -22.3991 -20.4630 -20.4630 -20.3911 -20.3911 -20.3786 -20.3786 -19.8835 -19.8835 -19.8820 -19.8820 -14.9927 -14.9927 -13.3567 -13.3567 -5.7187 -5.7187 -5.4838 -5.4838 -5.4061 -5.4061 -4.0153 -4.0153 -3.0967 -3.0967 -2.9244 -2.9244 -1.8166 -1.8166 -1.6539 -1.6539 -1.5621 -1.5621 -1.3887 -1.3887 -1.2390 -1.2390 -1.0257 -1.0257 -0.9572 -0.9572 -0.8381 -0.8381 -0.6627 -0.6627 -0.6208 -0.6208 -0.4976 -0.4976 -0.1630 -0.1630 -0.1167 -0.1167 -0.0915 -0.0915 1.4055 1.4055 5.6616 5.6616 6.0959 6.0959 6.1184 6.1184 10.7448 10.7448 10.8078 10.8078 11.5723 11.5723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3570-0.4059 ( 11421 PWs) bands (ev): -22.3991 -22.3991 -20.4630 -20.4630 -20.3911 -20.3911 -20.3786 -20.3786 -19.8835 -19.8835 -19.8820 -19.8820 -14.9927 -14.9927 -13.3567 -13.3567 -5.7187 -5.7187 -5.4838 -5.4838 -5.4062 -5.4062 -4.0153 -4.0153 -3.0967 -3.0967 -2.9244 -2.9244 -1.8166 -1.8166 -1.6539 -1.6539 -1.5621 -1.5621 -1.3887 -1.3887 -1.2390 -1.2390 -1.0257 -1.0257 -0.9572 -0.9572 -0.8381 -0.8381 -0.6627 -0.6627 -0.6209 -0.6209 -0.4976 -0.4976 -0.1629 -0.1629 -0.1166 -0.1166 -0.0915 -0.0915 1.4055 1.4055 5.6616 5.6616 6.0959 6.0959 6.1184 6.1184 10.7448 10.7448 10.8078 10.8078 11.5723 11.5723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3570-0.2030 ( 11429 PWs) bands (ev): -22.4124 -22.4124 -20.4575 -20.4575 -20.4025 -20.4025 -20.3636 -20.3636 -19.8853 -19.8853 -19.8658 -19.8658 -14.9901 -14.9901 -13.3691 -13.3691 -5.7757 -5.7757 -5.5339 -5.5339 -5.4239 -5.4239 -3.8980 -3.8980 -2.9257 -2.9257 -2.6142 -2.6142 -1.9664 -1.9664 -1.8912 -1.8912 -1.7029 -1.7029 -1.6089 -1.6089 -1.4876 -1.4876 -0.9490 -0.9490 -0.7907 -0.7907 -0.6821 -0.6821 -0.6251 -0.6251 -0.5584 -0.5584 -0.4668 -0.4668 -0.1696 -0.1696 -0.1147 -0.1147 -0.0873 -0.0873 1.4159 1.4159 5.6458 5.6458 6.0644 6.0644 6.1371 6.1371 10.5229 10.5229 10.9733 10.9733 11.1451 11.1451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1557 0.0259 ( 11412 PWs) bands (ev): -22.4355 -22.4355 -20.4514 -20.4514 -20.3966 -20.3966 -20.3522 -20.3522 -19.8766 -19.8766 -19.8568 -19.8568 -14.9894 -14.9894 -13.3936 -13.3936 -5.7554 -5.7554 -5.5317 -5.5317 -5.4580 -5.4580 -3.8817 -3.8817 -2.7887 -2.7887 -2.6733 -2.6733 -2.0522 -2.0522 -1.8586 -1.8586 -1.7535 -1.7535 -1.6159 -1.6159 -1.5502 -1.5502 -0.9050 -0.9050 -0.7759 -0.7759 -0.7378 -0.7378 -0.6121 -0.6121 -0.5550 -0.5550 -0.4392 -0.4392 -0.1791 -0.1791 -0.0896 -0.0896 -0.0355 -0.0355 1.4627 1.4627 5.5685 5.5685 5.9772 5.9772 6.1066 6.1066 10.4409 10.4409 10.6473 10.6473 11.0811 11.0812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1557 0.2289 ( 11403 PWs) bands (ev): -22.4269 -22.4269 -20.4525 -20.4525 -20.3919 -20.3919 -20.3637 -20.3637 -19.8765 -19.8765 -19.8646 -19.8646 -14.9879 -14.9879 -13.3858 -13.3858 -5.7621 -5.7621 -5.5348 -5.5348 -5.4559 -5.4559 -3.8873 -3.8873 -2.8884 -2.8884 -2.5887 -2.5887 -2.0306 -2.0306 -1.9128 -1.9128 -1.7644 -1.7644 -1.5735 -1.5735 -1.2993 -1.2993 -0.9650 -0.9650 -0.7854 -0.7854 -0.7190 -0.7190 -0.6705 -0.6705 -0.5879 -0.5879 -0.5074 -0.5074 -0.1726 -0.1726 -0.1115 -0.1115 -0.0544 -0.0544 1.4268 1.4268 5.6137 5.6137 6.0220 6.0220 6.1463 6.1463 10.5834 10.5834 10.7822 10.7822 11.3224 11.3224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1557 0.4318 ( 11398 PWs) bands (ev): -22.4126 -22.4126 -20.4578 -20.4578 -20.4010 -20.4010 -20.3634 -20.3634 -19.8843 -19.8843 -19.8682 -19.8682 -14.9884 -14.9884 -13.3708 -13.3708 -5.7684 -5.7684 -5.5419 -5.5419 -5.4384 -5.4384 -3.8912 -3.8912 -2.9192 -2.9192 -2.6199 -2.6199 -2.0549 -2.0549 -1.8435 -1.8435 -1.6922 -1.6922 -1.5153 -1.5153 -1.3897 -1.3897 -0.9131 -0.9131 -0.8630 -0.8630 -0.7112 -0.7112 -0.6557 -0.6557 -0.6055 -0.6055 -0.4680 -0.4680 -0.1843 -0.1843 -0.1143 -0.1143 -0.0936 -0.0936 1.3960 1.3960 5.6632 5.6632 6.0753 6.0753 6.1629 6.1629 10.5758 10.5758 10.9515 10.9515 11.2419 11.2420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1557-0.3800 ( 11429 PWs) bands (ev): -22.4124 -22.4124 -20.4576 -20.4576 -20.4035 -20.4035 -20.3624 -20.3624 -19.8851 -19.8851 -19.8661 -19.8661 -14.9901 -14.9901 -13.3691 -13.3691 -5.7626 -5.7626 -5.5384 -5.5384 -5.4386 -5.4386 -3.8891 -3.8891 -2.8952 -2.8952 -2.6372 -2.6372 -2.0307 -2.0307 -1.8651 -1.8651 -1.7249 -1.7249 -1.5663 -1.5663 -1.4740 -1.4740 -0.9846 -0.9846 -0.7386 -0.7386 -0.6613 -0.6613 -0.6317 -0.6317 -0.5769 -0.5769 -0.4859 -0.4859 -0.1749 -0.1749 -0.1128 -0.1128 -0.0830 -0.0830 1.4159 1.4159 5.6421 5.6421 6.0579 6.0579 6.1470 6.1470 10.6102 10.6102 10.8038 10.8038 11.2617 11.2617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1557-0.1770 ( 11397 PWs) bands (ev): -22.4267 -22.4267 -20.4510 -20.4510 -20.3967 -20.3967 -20.3627 -20.3627 -19.8779 -19.8779 -19.8609 -19.8609 -14.9907 -14.9907 -13.3832 -13.3832 -5.7609 -5.7609 -5.5327 -5.5327 -5.4407 -5.4407 -3.8919 -3.8919 -2.8514 -2.8514 -2.5930 -2.5930 -2.0134 -2.0134 -1.9136 -1.9136 -1.8144 -1.8144 -1.6463 -1.6463 -1.5280 -1.5280 -0.8990 -0.8990 -0.7232 -0.7232 -0.7120 -0.7120 -0.5822 -0.5822 -0.5573 -0.5573 -0.4847 -0.4847 -0.1350 -0.1350 -0.1149 -0.1149 -0.0552 -0.0552 1.4565 1.4565 5.5909 5.5909 6.0001 6.0001 6.1010 6.1010 10.6661 10.6661 10.7295 10.7295 10.9939 10.9939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.0750 ev ! total energy = -361.44977389 Ry Harris-Foulkes estimate = -361.44977389 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -205.11904864 Ry hartree contribution = 132.91687931 Ry xc contribution = -72.36966018 Ry ewald contribution = -216.87794437 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsBrF6.save init_run : 4.83s CPU 5.00s WALL ( 1 calls) electrons : 162.83s CPU 171.38s WALL ( 1 calls) Called by init_run: wfcinit : 4.40s CPU 4.51s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 143.13s CPU 151.03s WALL ( 9 calls) sum_band : 18.66s CPU 18.89s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 1.03s CPU 1.04s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.70s CPU 0.77s WALL ( 1197 calls) cegterg : 134.93s CPU 140.10s WALL ( 567 calls) Called by sum_band: sum_band:bec : 0.54s CPU 0.57s WALL ( 567 calls) addusdens : 0.09s CPU 0.12s WALL ( 9 calls) Called by *egterg: h_psi : 94.77s CPU 96.03s WALL ( 2517 calls) s_psi : 4.28s CPU 4.20s WALL ( 2517 calls) g_psi : 0.24s CPU 0.28s WALL ( 1887 calls) cdiaghg : 21.81s CPU 21.90s WALL ( 2454 calls) cegterg:over : 6.63s CPU 6.61s WALL ( 1887 calls) cegterg:upda : 5.70s CPU 5.80s WALL ( 1887 calls) cegterg:last : 1.87s CPU 1.91s WALL ( 567 calls) cdiaghg:chol : 1.30s CPU 1.29s WALL ( 2454 calls) cdiaghg:inve : 0.79s CPU 0.83s WALL ( 2454 calls) cdiaghg:para : 1.43s CPU 1.47s WALL ( 4908 calls) Called by h_psi: h_psi:vloc : 83.02s CPU 84.15s WALL ( 2517 calls) h_psi:vnl : 11.34s CPU 11.43s WALL ( 2517 calls) add_vuspsi : 5.93s CPU 5.95s WALL ( 2517 calls) General routines calbec : 7.28s CPU 7.33s WALL ( 3084 calls) fft : 0.05s CPU 0.07s WALL ( 186 calls) fftw : 92.66s CPU 93.96s WALL ( 529280 calls) Parallel routines fft_scatter : 31.82s CPU 32.39s WALL ( 529466 calls) PWSCF : 2m55.90s CPU 3m14.79s WALL This run was terminated on: 16: 3:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=