Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:35:32 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 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 67 67 18 2506 2506 365 Max 68 68 19 2512 2512 371 Sum 2441 2441 679 90305 90305 13269 bravais-lattice index = 14 lattice parameter (alat) = 9.8343 a.u. unit-cell volume = 935.3842 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 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)= 9.834275 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.101172 celldm(5)= -0.101172 celldm(6)= -0.101172 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.101172 0.994869 0.000000 ) a(3) = ( -0.101172 -0.111982 0.988547 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.101694 0.113864 ) b(2) = ( 0.000000 1.005157 0.113864 ) b(3) = ( 0.000000 0.000000 1.011586 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 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 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 As 5.00 74.92160 As( 1.00) F 7.00 18.99840 F( 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 0.2023172), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4046345), wk = 0.0160000 k( 4) = ( 0.0000000 0.2010315 0.0227728), wk = 0.0160000 k( 5) = ( 0.0000000 0.2010315 0.2250900), wk = 0.0160000 k( 6) = ( 0.0000000 0.2010315 0.4274072), wk = 0.0160000 k( 7) = ( 0.0000000 0.2010315 -0.3818617), wk = 0.0160000 k( 8) = ( 0.0000000 0.2010315 -0.1795445), wk = 0.0160000 k( 9) = ( 0.0000000 0.4020630 0.0455455), wk = 0.0160000 k( 10) = ( 0.0000000 0.4020630 0.2478627), wk = 0.0160000 k( 11) = ( 0.0000000 0.4020630 0.4501800), wk = 0.0160000 k( 12) = ( 0.0000000 0.4020630 -0.3590890), wk = 0.0160000 k( 13) = ( 0.0000000 0.4020630 -0.1567717), wk = 0.0160000 k( 14) = ( 0.2000000 0.0203387 0.0227728), wk = 0.0160000 k( 15) = ( 0.2000000 0.0203387 0.2250900), wk = 0.0160000 k( 16) = ( 0.2000000 0.0203387 0.4274072), wk = 0.0160000 k( 17) = ( 0.2000000 0.0203387 -0.3818617), wk = 0.0160000 k( 18) = ( 0.2000000 0.0203387 -0.1795445), wk = 0.0160000 k( 19) = ( 0.2000000 0.2213702 0.0455455), wk = 0.0160000 k( 20) = ( 0.2000000 0.2213702 0.2478627), wk = 0.0160000 k( 21) = ( 0.2000000 0.2213702 0.4501800), wk = 0.0160000 k( 22) = ( 0.2000000 0.2213702 -0.3590890), wk = 0.0160000 k( 23) = ( 0.2000000 0.2213702 -0.1567717), wk = 0.0160000 k( 24) = ( 0.2000000 0.4224017 0.0683183), wk = 0.0160000 k( 25) = ( 0.2000000 0.4224017 0.2706355), wk = 0.0160000 k( 26) = ( 0.2000000 0.4224017 0.4729527), wk = 0.0160000 k( 27) = ( 0.2000000 0.4224017 -0.3363162), wk = 0.0160000 k( 28) = ( 0.2000000 0.4224017 -0.1339990), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3817243 -0.0227728), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3817243 0.1795445), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3817243 0.3818617), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3817243 -0.4274072), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3817243 -0.2250900), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1806928 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1806928 0.2023172), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1806928 0.4046345), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1806928 -0.4046345), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1806928 -0.2023172), wk = 0.0160000 k( 39) = ( 0.4000000 0.0406774 0.0455455), wk = 0.0160000 k( 40) = ( 0.4000000 0.0406774 0.2478627), wk = 0.0160000 k( 41) = ( 0.4000000 0.0406774 0.4501800), wk = 0.0160000 k( 42) = ( 0.4000000 0.0406774 -0.3590890), wk = 0.0160000 k( 43) = ( 0.4000000 0.0406774 -0.1567717), wk = 0.0160000 k( 44) = ( 0.4000000 0.2417089 0.0683183), wk = 0.0160000 k( 45) = ( 0.4000000 0.2417089 0.2706355), wk = 0.0160000 k( 46) = ( 0.4000000 0.2417089 0.4729527), wk = 0.0160000 k( 47) = ( 0.4000000 0.2417089 -0.3363162), wk = 0.0160000 k( 48) = ( 0.4000000 0.2417089 -0.1339990), wk = 0.0160000 k( 49) = ( 0.4000000 0.4427404 0.0910910), wk = 0.0160000 k( 50) = ( 0.4000000 0.4427404 0.2934082), wk = 0.0160000 k( 51) = ( 0.4000000 0.4427404 0.4957255), wk = 0.0160000 k( 52) = ( 0.4000000 0.4427404 -0.3135434), wk = 0.0160000 k( 53) = ( 0.4000000 0.4427404 -0.1112262), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3613856 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3613856 0.2023172), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3613856 0.4046345), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3613856 -0.4046345), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3613856 -0.2023172), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1603541 0.0227728), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1603541 0.2250900), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1603541 0.4274072), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1603541 -0.3818617), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1603541 -0.1795445), 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: 90305 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.68 Mb ( 654, 68) NL pseudopotentials 0.80 Mb ( 327, 160) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2507) G-vector shells 0.01 Mb ( 1919) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.71 Mb ( 654, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.33 Mb ( 160, 2, 68) 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 55.96159, renormalised to 56.00000 Starting wfc are 66 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 5.8 secs per-process dynamical memory: 109.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 25.9 secs total energy = -352.11150171 Ry Harris-Foulkes estimate = -352.88394065 Ry estimated scf accuracy < 1.02760556 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-03, avg # of iterations = 3.0 total cpu time spent up to now is 44.8 secs total energy = -352.38018225 Ry Harris-Foulkes estimate = -352.77211533 Ry estimated scf accuracy < 0.75754968 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 2.0 total cpu time spent up to now is 60.7 secs total energy = -352.54351450 Ry Harris-Foulkes estimate = -352.54445096 Ry estimated scf accuracy < 0.00453078 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-06, avg # of iterations = 7.3 total cpu time spent up to now is 88.5 secs total energy = -352.54509983 Ry Harris-Foulkes estimate = -352.54515213 Ry estimated scf accuracy < 0.00017939 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-07, avg # of iterations = 2.7 total cpu time spent up to now is 105.8 secs total energy = -352.54514889 Ry Harris-Foulkes estimate = -352.54515119 Ry estimated scf accuracy < 0.00001412 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-08, avg # of iterations = 2.9 total cpu time spent up to now is 123.1 secs total energy = -352.54515331 Ry Harris-Foulkes estimate = -352.54515283 Ry estimated scf accuracy < 0.00000083 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 3.7 total cpu time spent up to now is 141.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11181 PWs) bands (ev): -22.8129 -22.8129 -21.0417 -21.0417 -20.9792 -20.9792 -20.9663 -20.9663 -20.2075 -20.2075 -20.2075 -20.2075 -15.3947 -15.3947 -8.4344 -8.4344 -4.8780 -4.8780 -4.7292 -4.7292 -4.6764 -4.6764 -4.0377 -4.0377 -2.8010 -2.8010 -2.7596 -2.7596 -2.6692 -2.6692 -2.6627 -2.6627 -2.4938 -2.4938 -1.9739 -1.9739 -1.9630 -1.9630 -1.0399 -1.0399 -0.9488 -0.9488 -0.8600 -0.8600 -0.8593 -0.8593 -0.7190 -0.7190 -0.6518 -0.6518 -0.3368 -0.3368 -0.3137 -0.3137 -0.0669 -0.0669 6.1812 6.1812 9.7950 9.7950 9.9434 9.9434 9.9516 9.9516 11.7070 11.7071 11.7641 11.7642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2023 ( 11280 PWs) bands (ev): -22.8049 -22.8049 -21.0487 -21.0487 -20.9830 -20.9830 -20.9647 -20.9647 -20.2133 -20.2133 -20.2057 -20.2057 -15.3908 -15.3908 -8.4330 -8.4330 -4.8353 -4.8353 -4.7072 -4.7072 -4.6877 -4.6877 -4.1077 -4.1077 -3.0133 -3.0133 -2.9018 -2.9018 -2.6238 -2.6238 -2.4920 -2.4920 -2.2652 -2.2652 -1.9226 -1.9226 -1.8586 -1.8586 -1.0521 -1.0521 -0.9892 -0.9892 -0.9550 -0.9550 -0.9092 -0.9092 -0.8233 -0.8233 -0.7282 -0.7282 -0.2902 -0.2902 -0.2534 -0.2534 -0.0808 -0.0808 6.4428 6.4428 9.7553 9.7553 9.8611 9.8611 10.2049 10.2049 11.2689 11.2689 11.4481 11.4482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4046 ( 11299 PWs) bands (ev): -22.7917 -22.7917 -21.0638 -21.0638 -20.9901 -20.9901 -20.9571 -20.9571 -20.2230 -20.2230 -20.2028 -20.2028 -15.3845 -15.3845 -8.4310 -8.4310 -4.7790 -4.7790 -4.6973 -4.6973 -4.6407 -4.6407 -4.2361 -4.2361 -3.2120 -3.2120 -2.9928 -2.9928 -2.5669 -2.5669 -2.3042 -2.3042 -2.0462 -2.0462 -1.7981 -1.7981 -1.6688 -1.6688 -1.2866 -1.2866 -1.1301 -1.1301 -1.0493 -1.0493 -0.9806 -0.9806 -0.9012 -0.9012 -0.7633 -0.7633 -0.2375 -0.2375 -0.1833 -0.1833 -0.1030 -0.1030 6.9061 6.9061 9.5073 9.5073 9.7172 9.7172 10.8118 10.8118 11.0003 11.0003 11.3122 11.3122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2010 0.0228 ( 11280 PWs) bands (ev): -22.8049 -22.8049 -21.0487 -21.0487 -20.9830 -20.9830 -20.9646 -20.9646 -20.2133 -20.2133 -20.2057 -20.2057 -15.3908 -15.3908 -8.4330 -8.4330 -4.8353 -4.8353 -4.7072 -4.7072 -4.6877 -4.6877 -4.1077 -4.1077 -3.0133 -3.0133 -2.9018 -2.9018 -2.6238 -2.6238 -2.4920 -2.4920 -2.2652 -2.2652 -1.9226 -1.9226 -1.8585 -1.8585 -1.0521 -1.0521 -0.9892 -0.9892 -0.9550 -0.9550 -0.9092 -0.9092 -0.8233 -0.8233 -0.7282 -0.7282 -0.2902 -0.2902 -0.2534 -0.2534 -0.0808 -0.0808 6.4428 6.4428 9.7553 9.7553 9.8611 9.8611 10.2049 10.2049 11.2689 11.2689 11.4482 11.4482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2010 0.2251 ( 11276 PWs) bands (ev): -22.7968 -22.7968 -21.0552 -21.0552 -20.9848 -20.9848 -20.9660 -20.9660 -20.2149 -20.2149 -20.2077 -20.2077 -15.3877 -15.3877 -8.4134 -8.4134 -4.8912 -4.8912 -4.7415 -4.7415 -4.6915 -4.6915 -4.0943 -4.0943 -3.1014 -3.1014 -2.9213 -2.9213 -2.5254 -2.5254 -2.3804 -2.3804 -2.0699 -2.0699 -1.9615 -1.9615 -1.8078 -1.8078 -1.1833 -1.1833 -1.0564 -1.0564 -0.9733 -0.9733 -0.9486 -0.9486 -0.8487 -0.8487 -0.7848 -0.7848 -0.2613 -0.2613 -0.2161 -0.2161 -0.0993 -0.0993 6.6360 6.6360 9.5948 9.5948 10.0910 10.0910 10.3195 10.3195 11.1561 11.1561 11.5239 11.5239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2010 0.4274 ( 11279 PWs) bands (ev): -22.7844 -22.7844 -21.0664 -21.0664 -20.9921 -20.9921 -20.9589 -20.9589 -20.2251 -20.2251 -20.2062 -20.2062 -15.3839 -15.3839 -8.4002 -8.4002 -4.8881 -4.8881 -4.7722 -4.7722 -4.6556 -4.6556 -4.1152 -4.1152 -3.1470 -3.1470 -2.9272 -2.9272 -2.4926 -2.4926 -2.2806 -2.2806 -2.1085 -2.1085 -1.9013 -1.9013 -1.7838 -1.7838 -1.2027 -1.2027 -1.1075 -1.1075 -1.0607 -1.0607 -0.9318 -0.9318 -0.8871 -0.8871 -0.8103 -0.8103 -0.2442 -0.2442 -0.1840 -0.1840 -0.1237 -0.1237 6.9244 6.9244 9.5937 9.5937 10.0117 10.0117 10.7504 10.7504 11.0983 11.0983 11.4032 11.4032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2010-0.3819 ( 11286 PWs) bands (ev): -22.7851 -22.7851 -21.0646 -21.0646 -20.9925 -20.9925 -20.9577 -20.9577 -20.2267 -20.2267 -20.2064 -20.2064 -15.3846 -15.3846 -8.4114 -8.4114 -4.8591 -4.8591 -4.7156 -4.7156 -4.6343 -4.6343 -4.1515 -4.1515 -3.1021 -3.1021 -2.9411 -2.9411 -2.5760 -2.5760 -2.3336 -2.3336 -2.2357 -2.2357 -1.8922 -1.8922 -1.7590 -1.7590 -1.1642 -1.1642 -1.0513 -1.0513 -1.0147 -1.0147 -0.9419 -0.9419 -0.8796 -0.8796 -0.7903 -0.7903 -0.2531 -0.2531 -0.1805 -0.1805 -0.1316 -0.1316 6.9073 6.9073 9.8073 9.8073 9.9660 9.9660 10.5844 10.5844 10.9829 10.9829 11.2318 11.2318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2010-0.1795 ( 11295 PWs) bands (ev): -22.7978 -22.7978 -21.0524 -21.0524 -20.9852 -20.9852 -20.9643 -20.9643 -20.2177 -20.2177 -20.2076 -20.2076 -15.3888 -15.3888 -8.4315 -8.4315 -4.8003 -4.8003 -4.7045 -4.7045 -4.6561 -4.6561 -4.1451 -4.1451 -3.0011 -3.0011 -2.9085 -2.9085 -2.6212 -2.6212 -2.4796 -2.4796 -2.4097 -2.4097 -1.8934 -1.8934 -1.7902 -1.7902 -1.0441 -1.0441 -0.9665 -0.9665 -0.9537 -0.9537 -0.9223 -0.9223 -0.8712 -0.8712 -0.7481 -0.7481 -0.2823 -0.2823 -0.2341 -0.2341 -0.0978 -0.0978 6.6070 6.6070 9.9188 9.9188 10.0051 10.0051 10.2471 10.2471 10.8975 10.8975 11.1637 11.1637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4021 0.0455 ( 11299 PWs) bands (ev): -22.7917 -22.7917 -21.0638 -21.0638 -20.9901 -20.9901 -20.9571 -20.9571 -20.2230 -20.2230 -20.2029 -20.2029 -15.3845 -15.3845 -8.4310 -8.4310 -4.7790 -4.7790 -4.6973 -4.6973 -4.6407 -4.6407 -4.2361 -4.2361 -3.2120 -3.2120 -2.9928 -2.9928 -2.5669 -2.5669 -2.3042 -2.3042 -2.0462 -2.0462 -1.7981 -1.7981 -1.6687 -1.6687 -1.2866 -1.2866 -1.1301 -1.1301 -1.0494 -1.0494 -0.9806 -0.9806 -0.9012 -0.9012 -0.7633 -0.7633 -0.2375 -0.2375 -0.1833 -0.1833 -0.1030 -0.1030 6.9061 6.9061 9.5073 9.5073 9.7172 9.7172 10.8118 10.8118 11.0003 11.0003 11.3122 11.3122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4021 0.2479 ( 11279 PWs) bands (ev): -22.7845 -22.7845 -21.0665 -21.0665 -20.9915 -20.9915 -20.9594 -20.9594 -20.2253 -20.2253 -20.2061 -20.2061 -15.3839 -15.3839 -8.4003 -8.4003 -4.9021 -4.9021 -4.7728 -4.7728 -4.6333 -4.6333 -4.1197 -4.1197 -3.1433 -3.1433 -2.9394 -2.9394 -2.4866 -2.4866 -2.2940 -2.2940 -2.1193 -2.1193 -1.8911 -1.8911 -1.7694 -1.7694 -1.2026 -1.2026 -1.0886 -1.0886 -1.0445 -1.0445 -0.9505 -0.9505 -0.8869 -0.8869 -0.8310 -0.8310 -0.2259 -0.2259 -0.1914 -0.1914 -0.1323 -0.1323 6.9263 6.9263 9.5723 9.5723 10.0565 10.0565 10.8200 10.8200 10.9517 10.9517 11.4787 11.4787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4021 0.4502 ( 11291 PWs) bands (ev): -22.7731 -22.7731 -21.0718 -21.0718 -20.9980 -20.9980 -20.9550 -20.9550 -20.2346 -20.2346 -20.2080 -20.2080 -15.3836 -15.3836 -8.3609 -8.3609 -5.0177 -5.0177 -4.8446 -4.8446 -4.5995 -4.5995 -4.0151 -4.0151 -2.9968 -2.9968 -2.7836 -2.7836 -2.4907 -2.4907 -2.4128 -2.4128 -2.2534 -2.2534 -1.9793 -1.9793 -1.9228 -1.9228 -1.1677 -1.1677 -1.0370 -1.0370 -0.9791 -0.9791 -0.9110 -0.9110 -0.8585 -0.8585 -0.7848 -0.7848 -0.2675 -0.2675 -0.1959 -0.1959 -0.1669 -0.1669 6.9327 6.9327 9.7866 9.7866 10.5576 10.5576 10.7462 10.7462 11.2767 11.2767 11.4337 11.4337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4021-0.3591 ( 11316 PWs) bands (ev): -22.7735 -22.7735 -21.0706 -21.0706 -20.9983 -20.9983 -20.9543 -20.9543 -20.2357 -20.2357 -20.2079 -20.2079 -15.3840 -15.3840 -8.3680 -8.3680 -5.0005 -5.0005 -4.8149 -4.8149 -4.5924 -4.5924 -4.0259 -4.0259 -2.9602 -2.9602 -2.7351 -2.7351 -2.6208 -2.6208 -2.4731 -2.4731 -2.2611 -2.2611 -2.0216 -2.0216 -1.8728 -1.8728 -1.1708 -1.1708 -1.0080 -1.0080 -0.9563 -0.9563 -0.9314 -0.9314 -0.8286 -0.8286 -0.7585 -0.7585 -0.2766 -0.2766 -0.1979 -0.1979 -0.1678 -0.1678 6.9239 6.9239 9.9058 9.9058 10.5118 10.5118 10.8428 10.8428 11.0113 11.0113 11.3079 11.3079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4021-0.1568 ( 11286 PWs) bands (ev): -22.7851 -22.7851 -21.0646 -21.0646 -20.9918 -20.9918 -20.9584 -20.9584 -20.2269 -20.2269 -20.2062 -20.2062 -15.3846 -15.3846 -8.4114 -8.4114 -4.8619 -4.8619 -4.7190 -4.7190 -4.6314 -4.6314 -4.1459 -4.1459 -3.0932 -3.0932 -2.9498 -2.9498 -2.5342 -2.5342 -2.3776 -2.3776 -2.2558 -2.2558 -1.8849 -1.8849 -1.7552 -1.7552 -1.1675 -1.1675 -1.0783 -1.0783 -0.9728 -0.9728 -0.9221 -0.9221 -0.8874 -0.8874 -0.8000 -0.8000 -0.2339 -0.2339 -0.2065 -0.2065 -0.1299 -0.1299 6.9051 6.9051 9.8085 9.8085 9.9976 9.9976 10.5939 10.5939 10.9264 10.9264 11.1976 11.1976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0203 0.0228 ( 11280 PWs) bands (ev): -22.8049 -22.8049 -21.0487 -21.0487 -20.9830 -20.9830 -20.9647 -20.9647 -20.2133 -20.2133 -20.2057 -20.2057 -15.3908 -15.3908 -8.4330 -8.4330 -4.8353 -4.8353 -4.7073 -4.7073 -4.6877 -4.6877 -4.1077 -4.1077 -3.0133 -3.0133 -2.9018 -2.9018 -2.6238 -2.6238 -2.4920 -2.4920 -2.2652 -2.2652 -1.9226 -1.9226 -1.8585 -1.8585 -1.0521 -1.0521 -0.9892 -0.9892 -0.9550 -0.9550 -0.9092 -0.9092 -0.8233 -0.8233 -0.7282 -0.7282 -0.2902 -0.2902 -0.2534 -0.2534 -0.0808 -0.0808 6.4428 6.4428 9.7553 9.7553 9.8611 9.8611 10.2049 10.2049 11.2689 11.2689 11.4481 11.4481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0203 0.2251 ( 11276 PWs) bands (ev): -22.7968 -22.7968 -21.0552 -21.0552 -20.9848 -20.9848 -20.9660 -20.9660 -20.2149 -20.2149 -20.2076 -20.2076 -15.3877 -15.3877 -8.4134 -8.4134 -4.8912 -4.8912 -4.7415 -4.7415 -4.6915 -4.6915 -4.0943 -4.0943 -3.1014 -3.1014 -2.9213 -2.9213 -2.5254 -2.5254 -2.3804 -2.3804 -2.0699 -2.0699 -1.9615 -1.9615 -1.8078 -1.8078 -1.1833 -1.1833 -1.0564 -1.0564 -0.9733 -0.9733 -0.9486 -0.9486 -0.8487 -0.8487 -0.7848 -0.7848 -0.2613 -0.2613 -0.2161 -0.2161 -0.0993 -0.0993 6.6360 6.6360 9.5948 9.5948 10.0910 10.0910 10.3195 10.3195 11.1561 11.1561 11.5239 11.5239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0203 0.4274 ( 11279 PWs) bands (ev): -22.7845 -22.7845 -21.0665 -21.0665 -20.9914 -20.9914 -20.9594 -20.9594 -20.2253 -20.2253 -20.2061 -20.2061 -15.3839 -15.3839 -8.4003 -8.4003 -4.9021 -4.9021 -4.7728 -4.7728 -4.6333 -4.6333 -4.1197 -4.1197 -3.1433 -3.1433 -2.9394 -2.9394 -2.4866 -2.4866 -2.2940 -2.2940 -2.1193 -2.1193 -1.8910 -1.8910 -1.7694 -1.7694 -1.2026 -1.2026 -1.0886 -1.0886 -1.0444 -1.0444 -0.9505 -0.9505 -0.8869 -0.8869 -0.8311 -0.8311 -0.2259 -0.2259 -0.1914 -0.1914 -0.1323 -0.1323 6.9263 6.9263 9.5723 9.5723 10.0565 10.0565 10.8200 10.8200 10.9517 10.9517 11.4787 11.4787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0203-0.3819 ( 11286 PWs) bands (ev): -22.7851 -22.7851 -21.0646 -21.0646 -20.9917 -20.9917 -20.9584 -20.9584 -20.2269 -20.2269 -20.2061 -20.2061 -15.3846 -15.3846 -8.4114 -8.4114 -4.8620 -4.8620 -4.7190 -4.7190 -4.6314 -4.6314 -4.1459 -4.1459 -3.0932 -3.0932 -2.9498 -2.9498 -2.5342 -2.5342 -2.3776 -2.3776 -2.2558 -2.2558 -1.8848 -1.8848 -1.7552 -1.7552 -1.1675 -1.1675 -1.0783 -1.0783 -0.9728 -0.9728 -0.9221 -0.9221 -0.8874 -0.8874 -0.8000 -0.8000 -0.2339 -0.2339 -0.2065 -0.2065 -0.1299 -0.1299 6.9051 6.9051 9.8085 9.8085 9.9976 9.9976 10.5939 10.5939 10.9264 10.9264 11.1976 11.1976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0203-0.1795 ( 11295 PWs) bands (ev): -22.7978 -22.7978 -21.0524 -21.0524 -20.9852 -20.9852 -20.9643 -20.9643 -20.2177 -20.2177 -20.2076 -20.2076 -15.3888 -15.3888 -8.4315 -8.4315 -4.8003 -4.8003 -4.7045 -4.7045 -4.6561 -4.6561 -4.1451 -4.1451 -3.0011 -3.0011 -2.9085 -2.9085 -2.6212 -2.6212 -2.4796 -2.4796 -2.4097 -2.4097 -1.8934 -1.8934 -1.7902 -1.7902 -1.0440 -1.0440 -0.9665 -0.9665 -0.9537 -0.9537 -0.9223 -0.9223 -0.8712 -0.8712 -0.7481 -0.7481 -0.2823 -0.2823 -0.2341 -0.2341 -0.0978 -0.0978 6.6070 6.6070 9.9188 9.9188 10.0051 10.0051 10.2471 10.2471 10.8975 10.8975 11.1637 11.1637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2214 0.0455 ( 11276 PWs) bands (ev): -22.7968 -22.7968 -21.0552 -21.0552 -20.9848 -20.9848 -20.9660 -20.9660 -20.2149 -20.2149 -20.2077 -20.2077 -15.3877 -15.3877 -8.4134 -8.4134 -4.8912 -4.8912 -4.7415 -4.7415 -4.6915 -4.6915 -4.0943 -4.0943 -3.1014 -3.1014 -2.9213 -2.9213 -2.5254 -2.5254 -2.3804 -2.3804 -2.0699 -2.0699 -1.9615 -1.9615 -1.8078 -1.8078 -1.1833 -1.1833 -1.0564 -1.0564 -0.9733 -0.9733 -0.9486 -0.9486 -0.8488 -0.8488 -0.7849 -0.7849 -0.2613 -0.2613 -0.2161 -0.2161 -0.0993 -0.0993 6.6360 6.6360 9.5948 9.5948 10.0910 10.0910 10.3195 10.3195 11.1561 11.1561 11.5238 11.5239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2214 0.2479 ( 11319 PWs) bands (ev): -22.7886 -22.7886 -21.0614 -21.0614 -20.9841 -20.9841 -20.9708 -20.9708 -20.2126 -20.2126 -20.2125 -20.2125 -15.3867 -15.3867 -8.3838 -8.3838 -4.9307 -4.9307 -4.7580 -4.7580 -4.7258 -4.7258 -4.0698 -4.0698 -3.0688 -3.0688 -2.9637 -2.9637 -2.4462 -2.4462 -2.3133 -2.3133 -2.2095 -2.2095 -1.8713 -1.8713 -1.8289 -1.8289 -1.1125 -1.1125 -1.0290 -1.0290 -1.0275 -1.0275 -0.9361 -0.9361 -0.9264 -0.9264 -0.8709 -0.8709 -0.2203 -0.2203 -0.1728 -0.1728 -0.1247 -0.1247 6.7908 6.7908 9.9952 9.9952 10.0441 10.0441 10.1664 10.1664 11.2275 11.2275 11.2387 11.2387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2214 0.4502 ( 11317 PWs) bands (ev): -22.7771 -22.7771 -21.0699 -21.0699 -20.9902 -20.9902 -20.9646 -20.9646 -20.2248 -20.2248 -20.2106 -20.2106 -15.3853 -15.3853 -8.3684 -8.3684 -4.9266 -4.9266 -4.7493 -4.7493 -4.6718 -4.6718 -4.1079 -4.1079 -3.0889 -3.0889 -2.9186 -2.9186 -2.5001 -2.5001 -2.4377 -2.4377 -2.2007 -2.2007 -1.9346 -1.9346 -1.6799 -1.6799 -1.1274 -1.1274 -1.0729 -1.0729 -0.9904 -0.9904 -0.9381 -0.9381 -0.9125 -0.9125 -0.8612 -0.8612 -0.2191 -0.2191 -0.1744 -0.1744 -0.1453 -0.1453 7.0016 7.0016 9.9651 9.9651 10.0662 10.0662 10.7873 10.7873 10.9104 10.9104 11.1055 11.1055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2214-0.3591 ( 11315 PWs) bands (ev): -22.7783 -22.7783 -21.0669 -21.0669 -20.9902 -20.9902 -20.9627 -20.9627 -20.2275 -20.2275 -20.2117 -20.2117 -15.3854 -15.3854 -8.3885 -8.3885 -4.8985 -4.8985 -4.6978 -4.6978 -4.6074 -4.6074 -4.1693 -4.1693 -3.1313 -3.1313 -2.8859 -2.8859 -2.5361 -2.5361 -2.4286 -2.4286 -2.2795 -2.2795 -1.9612 -1.9612 -1.6836 -1.6836 -1.1424 -1.1424 -1.0122 -1.0122 -1.0018 -1.0018 -0.9234 -0.9234 -0.8653 -0.8653 -0.8344 -0.8344 -0.2279 -0.2279 -0.2019 -0.2019 -0.1533 -0.1533 6.9560 6.9560 10.1629 10.1629 10.2116 10.2116 10.4841 10.4841 10.7536 10.7536 11.1329 11.1329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2214-0.1568 ( 11293 PWs) bands (ev): -22.7905 -22.7905 -21.0569 -21.0569 -20.9825 -20.9825 -20.9689 -20.9689 -20.2167 -20.2167 -20.2143 -20.2143 -15.3868 -15.3868 -8.4160 -8.4160 -4.8372 -4.8372 -4.7260 -4.7260 -4.6515 -4.6515 -4.1358 -4.1358 -3.1212 -3.1212 -2.8805 -2.8805 -2.5424 -2.5424 -2.4377 -2.4377 -2.2370 -2.2370 -1.9192 -1.9192 -1.8126 -1.8126 -1.0692 -1.0692 -0.9994 -0.9994 -0.9562 -0.9562 -0.9389 -0.9389 -0.9037 -0.9037 -0.8032 -0.8032 -0.2680 -0.2680 -0.2225 -0.2225 -0.1189 -0.1189 6.7321 6.7321 9.8424 9.8424 10.1873 10.1873 10.4913 10.4913 10.9030 10.9030 11.1247 11.1247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4224 0.0683 ( 11279 PWs) bands (ev): -22.7845 -22.7845 -21.0664 -21.0664 -20.9921 -20.9921 -20.9589 -20.9589 -20.2251 -20.2251 -20.2063 -20.2063 -15.3839 -15.3839 -8.4002 -8.4002 -4.8881 -4.8881 -4.7722 -4.7722 -4.6556 -4.6556 -4.1152 -4.1152 -3.1470 -3.1470 -2.9272 -2.9272 -2.4927 -2.4927 -2.2806 -2.2806 -2.1085 -2.1085 -1.9014 -1.9014 -1.7838 -1.7838 -1.2027 -1.2027 -1.1075 -1.1075 -1.0607 -1.0607 -0.9318 -0.9318 -0.8871 -0.8871 -0.8103 -0.8103 -0.2442 -0.2442 -0.1840 -0.1840 -0.1237 -0.1237 6.9244 6.9244 9.5937 9.5937 10.0117 10.0117 10.7504 10.7504 11.0983 11.0983 11.4032 11.4032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4224 0.2706 ( 11317 PWs) bands (ev): -22.7771 -22.7771 -21.0699 -21.0699 -20.9902 -20.9902 -20.9646 -20.9646 -20.2248 -20.2248 -20.2107 -20.2107 -15.3853 -15.3853 -8.3684 -8.3684 -4.9266 -4.9266 -4.7493 -4.7493 -4.6718 -4.6718 -4.1079 -4.1079 -3.0889 -3.0889 -2.9186 -2.9186 -2.5001 -2.5001 -2.4377 -2.4377 -2.2007 -2.2007 -1.9346 -1.9346 -1.6798 -1.6798 -1.1274 -1.1274 -1.0728 -1.0728 -0.9904 -0.9904 -0.9381 -0.9381 -0.9125 -0.9125 -0.8612 -0.8612 -0.2191 -0.2191 -0.1744 -0.1744 -0.1453 -0.1453 7.0016 7.0016 9.9651 9.9651 10.0662 10.0662 10.7873 10.7873 10.9104 10.9104 11.1055 11.1055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4224 0.4730 ( 11323 PWs) bands (ev): -22.7663 -22.7663 -21.0749 -21.0749 -20.9919 -20.9919 -20.9632 -20.9632 -20.2324 -20.2324 -20.2155 -20.2155 -15.3859 -15.3859 -8.3390 -8.3390 -4.9453 -4.9453 -4.7923 -4.7923 -4.6096 -4.6096 -4.1029 -4.1029 -3.0844 -3.0844 -2.9587 -2.9587 -2.5851 -2.5851 -2.4015 -2.4015 -2.1794 -2.1794 -1.8830 -1.8830 -1.7231 -1.7231 -1.1716 -1.1716 -1.0611 -1.0611 -0.9917 -0.9917 -0.9610 -0.9610 -0.8459 -0.8459 -0.8140 -0.8140 -0.2384 -0.2384 -0.1979 -0.1979 -0.1666 -0.1666 7.0419 7.0419 10.1192 10.1192 10.5457 10.5457 10.7780 10.7780 10.9012 10.9012 11.0193 11.0193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4224-0.3363 ( 11317 PWs) bands (ev): -22.7672 -22.7672 -21.0729 -21.0729 -20.9910 -20.9910 -20.9622 -20.9622 -20.2343 -20.2343 -20.2168 -20.2168 -15.3849 -15.3849 -8.3532 -8.3532 -4.9822 -4.9822 -4.7215 -4.7215 -4.5828 -4.5828 -4.1415 -4.1415 -3.2297 -3.2297 -2.8490 -2.8490 -2.4929 -2.4929 -2.3338 -2.3338 -2.1939 -2.1939 -1.9417 -1.9417 -1.7209 -1.7209 -1.1823 -1.1823 -1.0811 -1.0811 -0.9811 -0.9811 -0.9556 -0.9556 -0.8985 -0.8985 -0.7804 -0.7804 -0.2510 -0.2510 -0.2125 -0.2125 -0.1819 -0.1819 6.9858 6.9858 10.1518 10.1518 10.4603 10.4603 10.7917 10.7917 10.9069 10.9069 11.3370 11.3370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4224-0.1340 ( 11306 PWs) bands (ev): -22.7784 -22.7784 -21.0670 -21.0670 -20.9877 -20.9877 -20.9638 -20.9638 -20.2272 -20.2272 -20.2136 -20.2136 -15.3836 -15.3836 -8.3909 -8.3909 -4.9387 -4.9387 -4.7010 -4.7010 -4.6453 -4.6453 -4.1361 -4.1361 -3.2189 -3.2189 -2.8362 -2.8362 -2.4571 -2.4571 -2.3727 -2.3727 -2.0377 -2.0377 -1.9818 -1.9818 -1.7242 -1.7242 -1.2425 -1.2425 -1.0699 -1.0699 -1.0514 -1.0514 -0.9363 -0.9363 -0.8786 -0.8786 -0.8246 -0.8246 -0.2381 -0.2381 -0.2105 -0.2105 -0.1577 -0.1577 6.9134 6.9134 9.9273 9.9273 10.1484 10.1484 10.6983 10.6983 10.9297 10.9297 11.3541 11.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3817-0.0228 ( 11286 PWs) bands (ev): -22.7851 -22.7851 -21.0646 -21.0646 -20.9925 -20.9925 -20.9577 -20.9577 -20.2267 -20.2267 -20.2064 -20.2064 -15.3846 -15.3846 -8.4114 -8.4114 -4.8591 -4.8591 -4.7156 -4.7156 -4.6343 -4.6343 -4.1515 -4.1515 -3.1021 -3.1021 -2.9411 -2.9411 -2.5760 -2.5760 -2.3336 -2.3336 -2.2357 -2.2357 -1.8922 -1.8922 -1.7590 -1.7590 -1.1642 -1.1642 -1.0512 -1.0512 -1.0147 -1.0147 -0.9419 -0.9419 -0.8796 -0.8796 -0.7904 -0.7904 -0.2531 -0.2531 -0.1805 -0.1805 -0.1316 -0.1316 6.9073 6.9073 9.8073 9.8073 9.9660 9.9660 10.5844 10.5844 10.9829 10.9829 11.2318 11.2318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3817 0.1795 ( 11315 PWs) bands (ev): -22.7783 -22.7783 -21.0669 -21.0669 -20.9902 -20.9902 -20.9627 -20.9627 -20.2274 -20.2274 -20.2118 -20.2118 -15.3854 -15.3854 -8.3885 -8.3885 -4.8985 -4.8985 -4.6977 -4.6977 -4.6074 -4.6074 -4.1693 -4.1693 -3.1313 -3.1313 -2.8859 -2.8859 -2.5361 -2.5361 -2.4286 -2.4286 -2.2795 -2.2795 -1.9612 -1.9612 -1.6836 -1.6836 -1.1424 -1.1424 -1.0122 -1.0122 -1.0018 -1.0018 -0.9234 -0.9234 -0.8652 -0.8652 -0.8344 -0.8344 -0.2279 -0.2279 -0.2019 -0.2019 -0.1533 -0.1533 6.9560 6.9560 10.1629 10.1629 10.2116 10.2116 10.4841 10.4841 10.7536 10.7536 11.1329 11.1332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3817 0.3819 ( 11317 PWs) bands (ev): -22.7672 -22.7672 -21.0729 -21.0729 -20.9913 -20.9913 -20.9618 -20.9618 -20.2342 -20.2342 -20.2169 -20.2169 -15.3849 -15.3849 -8.3532 -8.3532 -4.9549 -4.9549 -4.7558 -4.7558 -4.5958 -4.5958 -4.1244 -4.1244 -3.2083 -3.2083 -2.8593 -2.8593 -2.4679 -2.4679 -2.3615 -2.3615 -2.2124 -2.2124 -1.9484 -1.9484 -1.7030 -1.7030 -1.2051 -1.2051 -1.0486 -1.0486 -0.9808 -0.9808 -0.9472 -0.9472 -0.9067 -0.9067 -0.7881 -0.7881 -0.2524 -0.2524 -0.2153 -0.2153 -0.1781 -0.1781 6.9864 6.9864 10.1365 10.1365 10.4990 10.4990 10.7366 10.7366 10.9760 10.9760 11.2478 11.2478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3817-0.4274 ( 11312 PWs) bands (ev): -22.7673 -22.7673 -21.0729 -21.0729 -20.9900 -20.9900 -20.9624 -20.9624 -20.2340 -20.2340 -20.2180 -20.2180 -15.3838 -15.3838 -8.3548 -8.3548 -4.9800 -4.9800 -4.7660 -4.7660 -4.5981 -4.5981 -4.1188 -4.1188 -3.2406 -3.2406 -2.8304 -2.8304 -2.4832 -2.4832 -2.2992 -2.2992 -2.0577 -2.0577 -1.9285 -1.9285 -1.7397 -1.7397 -1.1928 -1.1928 -1.1757 -1.1757 -1.0116 -1.0116 -0.9648 -0.9648 -0.9033 -0.9033 -0.7753 -0.7753 -0.2555 -0.2555 -0.2142 -0.2142 -0.1889 -0.1889 6.9574 6.9574 10.0541 10.0541 10.4644 10.4644 10.6944 10.6944 11.0442 11.0442 11.4853 11.4853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3817-0.2251 ( 11306 PWs) bands (ev): -22.7784 -22.7784 -21.0670 -21.0670 -20.9880 -20.9880 -20.9634 -20.9634 -20.2270 -20.2270 -20.2137 -20.2137 -15.3836 -15.3836 -8.3909 -8.3909 -4.9345 -4.9345 -4.7077 -4.7077 -4.6439 -4.6439 -4.1347 -4.1347 -3.2154 -3.2154 -2.8458 -2.8458 -2.4614 -2.4614 -2.3643 -2.3643 -2.0592 -2.0592 -1.9655 -1.9655 -1.7107 -1.7107 -1.2399 -1.2399 -1.0708 -1.0708 -1.0173 -1.0173 -0.9693 -0.9693 -0.8841 -0.8841 -0.8328 -0.8328 -0.2467 -0.2467 -0.1932 -0.1932 -0.1621 -0.1621 6.9162 6.9162 9.9115 9.9115 10.1660 10.1660 10.6718 10.6718 10.9136 10.9136 11.3988 11.3988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1807 0.0000 ( 11295 PWs) bands (ev): -22.7978 -22.7978 -21.0524 -21.0524 -20.9852 -20.9852 -20.9643 -20.9643 -20.2177 -20.2177 -20.2076 -20.2076 -15.3888 -15.3888 -8.4315 -8.4315 -4.8003 -4.8003 -4.7045 -4.7045 -4.6561 -4.6561 -4.1451 -4.1451 -3.0011 -3.0011 -2.9085 -2.9085 -2.6212 -2.6212 -2.4796 -2.4796 -2.4097 -2.4097 -1.8934 -1.8934 -1.7902 -1.7902 -1.0441 -1.0441 -0.9665 -0.9665 -0.9537 -0.9537 -0.9223 -0.9223 -0.8712 -0.8712 -0.7481 -0.7481 -0.2823 -0.2823 -0.2341 -0.2341 -0.0978 -0.0978 6.6070 6.6070 9.9188 9.9188 10.0051 10.0051 10.2471 10.2471 10.8975 10.8975 11.1637 11.1637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1807 0.2023 ( 11293 PWs) bands (ev): -22.7905 -22.7905 -21.0569 -21.0569 -20.9825 -20.9825 -20.9689 -20.9689 -20.2167 -20.2167 -20.2143 -20.2143 -15.3868 -15.3868 -8.4160 -8.4160 -4.8372 -4.8372 -4.7260 -4.7260 -4.6515 -4.6515 -4.1358 -4.1358 -3.1212 -3.1212 -2.8805 -2.8805 -2.5424 -2.5424 -2.4377 -2.4377 -2.2370 -2.2370 -1.9192 -1.9192 -1.8126 -1.8126 -1.0692 -1.0692 -0.9994 -0.9994 -0.9562 -0.9562 -0.9389 -0.9389 -0.9037 -0.9037 -0.8032 -0.8032 -0.2680 -0.2680 -0.2225 -0.2225 -0.1189 -0.1189 6.7321 6.7321 9.8424 9.8424 10.1873 10.1873 10.4913 10.4913 10.9030 10.9030 11.1247 11.1247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1807 0.4046 ( 11306 PWs) bands (ev): -22.7784 -22.7784 -21.0671 -21.0671 -20.9880 -20.9880 -20.9634 -20.9634 -20.2271 -20.2271 -20.2137 -20.2137 -15.3836 -15.3836 -8.3909 -8.3909 -4.9345 -4.9345 -4.7077 -4.7077 -4.6439 -4.6439 -4.1347 -4.1347 -3.2154 -3.2154 -2.8458 -2.8458 -2.4614 -2.4614 -2.3643 -2.3643 -2.0592 -2.0592 -1.9655 -1.9655 -1.7107 -1.7107 -1.2400 -1.2400 -1.0708 -1.0708 -1.0173 -1.0173 -0.9693 -0.9693 -0.8841 -0.8841 -0.8328 -0.8328 -0.2467 -0.2467 -0.1932 -0.1932 -0.1621 -0.1621 6.9162 6.9162 9.9115 9.9115 10.1660 10.1660 10.6718 10.6718 10.9136 10.9136 11.3988 11.3988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1807-0.4046 ( 11306 PWs) bands (ev): -22.7784 -22.7784 -21.0670 -21.0670 -20.9876 -20.9876 -20.9638 -20.9638 -20.2272 -20.2272 -20.2135 -20.2135 -15.3836 -15.3836 -8.3909 -8.3909 -4.9387 -4.9387 -4.7010 -4.7010 -4.6453 -4.6453 -4.1361 -4.1361 -3.2188 -3.2188 -2.8361 -2.8361 -2.4571 -2.4571 -2.3727 -2.3727 -2.0378 -2.0378 -1.9818 -1.9818 -1.7242 -1.7242 -1.2425 -1.2425 -1.0699 -1.0699 -1.0514 -1.0514 -0.9363 -0.9363 -0.8786 -0.8786 -0.8246 -0.8246 -0.2381 -0.2381 -0.2105 -0.2105 -0.1577 -0.1577 6.9134 6.9134 9.9273 9.9273 10.1484 10.1484 10.6983 10.6983 10.9297 10.9297 11.3541 11.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1807-0.2023 ( 11293 PWs) bands (ev): -22.7905 -22.7905 -21.0569 -21.0569 -20.9825 -20.9825 -20.9689 -20.9689 -20.2167 -20.2167 -20.2143 -20.2143 -15.3868 -15.3868 -8.4160 -8.4160 -4.8372 -4.8372 -4.7260 -4.7260 -4.6515 -4.6515 -4.1358 -4.1358 -3.1212 -3.1212 -2.8805 -2.8805 -2.5424 -2.5424 -2.4376 -2.4376 -2.2370 -2.2370 -1.9192 -1.9192 -1.8126 -1.8126 -1.0692 -1.0692 -0.9994 -0.9994 -0.9562 -0.9562 -0.9389 -0.9389 -0.9037 -0.9037 -0.8032 -0.8032 -0.2680 -0.2680 -0.2225 -0.2225 -0.1189 -0.1189 6.7321 6.7321 9.8424 9.8424 10.1873 10.1873 10.4913 10.4913 10.9030 10.9030 11.1247 11.1247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0407 0.0455 ( 11299 PWs) bands (ev): -22.7917 -22.7917 -21.0638 -21.0638 -20.9901 -20.9901 -20.9571 -20.9571 -20.2230 -20.2230 -20.2028 -20.2028 -15.3845 -15.3845 -8.4310 -8.4310 -4.7790 -4.7790 -4.6973 -4.6973 -4.6407 -4.6407 -4.2361 -4.2361 -3.2120 -3.2120 -2.9928 -2.9928 -2.5669 -2.5669 -2.3042 -2.3042 -2.0462 -2.0462 -1.7981 -1.7981 -1.6688 -1.6688 -1.2866 -1.2866 -1.1302 -1.1302 -1.0493 -1.0493 -0.9806 -0.9806 -0.9012 -0.9012 -0.7633 -0.7633 -0.2375 -0.2375 -0.1833 -0.1833 -0.1030 -0.1030 6.9061 6.9061 9.5073 9.5073 9.7172 9.7172 10.8118 10.8118 11.0003 11.0003 11.3122 11.3122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0407 0.2479 ( 11279 PWs) bands (ev): -22.7845 -22.7845 -21.0664 -21.0664 -20.9921 -20.9921 -20.9589 -20.9589 -20.2251 -20.2251 -20.2062 -20.2062 -15.3839 -15.3839 -8.4002 -8.4002 -4.8881 -4.8881 -4.7722 -4.7722 -4.6556 -4.6556 -4.1152 -4.1152 -3.1470 -3.1470 -2.9272 -2.9272 -2.4926 -2.4926 -2.2806 -2.2806 -2.1085 -2.1085 -1.9014 -1.9014 -1.7838 -1.7838 -1.2027 -1.2027 -1.1075 -1.1075 -1.0607 -1.0607 -0.9318 -0.9318 -0.8871 -0.8871 -0.8103 -0.8103 -0.2442 -0.2442 -0.1840 -0.1840 -0.1237 -0.1237 6.9244 6.9244 9.5937 9.5937 10.0117 10.0117 10.7504 10.7504 11.0983 11.0983 11.4032 11.4032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0407 0.4502 ( 11291 PWs) bands (ev): -22.7731 -22.7731 -21.0718 -21.0718 -20.9979 -20.9979 -20.9550 -20.9550 -20.2346 -20.2346 -20.2079 -20.2079 -15.3836 -15.3836 -8.3609 -8.3609 -5.0177 -5.0177 -4.8446 -4.8446 -4.5995 -4.5995 -4.0151 -4.0151 -2.9968 -2.9968 -2.7836 -2.7836 -2.4907 -2.4907 -2.4128 -2.4128 -2.2534 -2.2534 -1.9793 -1.9793 -1.9228 -1.9228 -1.1677 -1.1677 -1.0370 -1.0370 -0.9791 -0.9791 -0.9110 -0.9110 -0.8585 -0.8585 -0.7849 -0.7849 -0.2675 -0.2675 -0.1959 -0.1959 -0.1669 -0.1669 6.9327 6.9327 9.7865 9.7866 10.5576 10.5576 10.7462 10.7462 11.2767 11.2767 11.4337 11.4337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0407-0.3591 ( 11316 PWs) bands (ev): -22.7735 -22.7735 -21.0706 -21.0706 -20.9982 -20.9982 -20.9543 -20.9543 -20.2357 -20.2357 -20.2079 -20.2079 -15.3840 -15.3840 -8.3680 -8.3680 -5.0005 -5.0005 -4.8149 -4.8149 -4.5924 -4.5924 -4.0259 -4.0259 -2.9602 -2.9602 -2.7351 -2.7351 -2.6209 -2.6209 -2.4731 -2.4731 -2.2611 -2.2611 -2.0216 -2.0216 -1.8728 -1.8728 -1.1708 -1.1708 -1.0080 -1.0080 -0.9563 -0.9563 -0.9314 -0.9314 -0.8286 -0.8286 -0.7586 -0.7586 -0.2766 -0.2766 -0.1979 -0.1979 -0.1678 -0.1678 6.9239 6.9239 9.9058 9.9058 10.5118 10.5118 10.8428 10.8428 11.0113 11.0113 11.3079 11.3079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0407-0.1568 ( 11286 PWs) bands (ev): -22.7851 -22.7851 -21.0646 -21.0646 -20.9925 -20.9925 -20.9577 -20.9577 -20.2267 -20.2267 -20.2064 -20.2064 -15.3846 -15.3846 -8.4114 -8.4114 -4.8591 -4.8591 -4.7156 -4.7156 -4.6343 -4.6343 -4.1515 -4.1515 -3.1021 -3.1021 -2.9411 -2.9411 -2.5760 -2.5760 -2.3336 -2.3336 -2.2357 -2.2357 -1.8923 -1.8923 -1.7590 -1.7590 -1.1642 -1.1642 -1.0512 -1.0512 -1.0147 -1.0147 -0.9419 -0.9419 -0.8796 -0.8796 -0.7904 -0.7904 -0.2531 -0.2531 -0.1805 -0.1805 -0.1316 -0.1316 6.9073 6.9073 9.8073 9.8073 9.9660 9.9660 10.5844 10.5844 10.9829 10.9829 11.2318 11.2318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2417 0.0683 ( 11279 PWs) bands (ev): -22.7845 -22.7845 -21.0665 -21.0665 -20.9915 -20.9915 -20.9594 -20.9594 -20.2253 -20.2253 -20.2061 -20.2061 -15.3839 -15.3839 -8.4003 -8.4003 -4.9021 -4.9021 -4.7728 -4.7728 -4.6332 -4.6332 -4.1197 -4.1197 -3.1433 -3.1433 -2.9394 -2.9394 -2.4866 -2.4866 -2.2940 -2.2940 -2.1193 -2.1193 -1.8911 -1.8911 -1.7694 -1.7694 -1.2026 -1.2026 -1.0885 -1.0885 -1.0444 -1.0444 -0.9505 -0.9505 -0.8869 -0.8869 -0.8311 -0.8311 -0.2259 -0.2259 -0.1914 -0.1914 -0.1323 -0.1323 6.9263 6.9263 9.5723 9.5723 10.0565 10.0565 10.8199 10.8199 10.9517 10.9517 11.4787 11.4787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2417 0.2706 ( 11317 PWs) bands (ev): -22.7771 -22.7771 -21.0699 -21.0699 -20.9902 -20.9902 -20.9646 -20.9646 -20.2248 -20.2248 -20.2107 -20.2107 -15.3853 -15.3853 -8.3684 -8.3684 -4.9266 -4.9266 -4.7493 -4.7493 -4.6718 -4.6718 -4.1079 -4.1079 -3.0889 -3.0889 -2.9186 -2.9186 -2.5001 -2.5001 -2.4377 -2.4377 -2.2007 -2.2007 -1.9346 -1.9346 -1.6798 -1.6798 -1.1274 -1.1274 -1.0728 -1.0728 -0.9904 -0.9904 -0.9381 -0.9381 -0.9125 -0.9125 -0.8612 -0.8612 -0.2191 -0.2191 -0.1744 -0.1744 -0.1453 -0.1453 7.0016 7.0016 9.9651 9.9651 10.0662 10.0662 10.7873 10.7873 10.9104 10.9104 11.1055 11.1055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2417 0.4730 ( 11323 PWs) bands (ev): -22.7663 -22.7663 -21.0749 -21.0749 -20.9919 -20.9919 -20.9632 -20.9632 -20.2324 -20.2324 -20.2154 -20.2154 -15.3859 -15.3859 -8.3390 -8.3390 -4.9453 -4.9453 -4.7923 -4.7923 -4.6096 -4.6096 -4.1029 -4.1029 -3.0844 -3.0844 -2.9587 -2.9587 -2.5851 -2.5851 -2.4015 -2.4015 -2.1794 -2.1794 -1.8829 -1.8829 -1.7232 -1.7232 -1.1716 -1.1716 -1.0611 -1.0611 -0.9917 -0.9917 -0.9610 -0.9610 -0.8459 -0.8459 -0.8140 -0.8140 -0.2384 -0.2384 -0.1979 -0.1979 -0.1666 -0.1666 7.0419 7.0419 10.1192 10.1192 10.5457 10.5457 10.7780 10.7780 10.9012 10.9012 11.0193 11.0193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2417-0.3363 ( 11317 PWs) bands (ev): -22.7672 -22.7672 -21.0729 -21.0729 -20.9913 -20.9913 -20.9619 -20.9619 -20.2342 -20.2342 -20.2169 -20.2169 -15.3849 -15.3849 -8.3532 -8.3532 -4.9549 -4.9549 -4.7558 -4.7558 -4.5958 -4.5958 -4.1244 -4.1244 -3.2083 -3.2083 -2.8593 -2.8593 -2.4679 -2.4679 -2.3615 -2.3615 -2.2124 -2.2124 -1.9483 -1.9483 -1.7030 -1.7030 -1.2051 -1.2051 -1.0486 -1.0486 -0.9808 -0.9808 -0.9472 -0.9472 -0.9067 -0.9067 -0.7881 -0.7881 -0.2524 -0.2524 -0.2153 -0.2153 -0.1781 -0.1781 6.9864 6.9864 10.1365 10.1365 10.4990 10.4990 10.7366 10.7366 10.9760 10.9760 11.2478 11.2478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2417-0.1340 ( 11306 PWs) bands (ev): -22.7784 -22.7784 -21.0670 -21.0670 -20.9880 -20.9880 -20.9634 -20.9634 -20.2271 -20.2271 -20.2137 -20.2137 -15.3836 -15.3836 -8.3909 -8.3909 -4.9345 -4.9345 -4.7077 -4.7077 -4.6439 -4.6439 -4.1347 -4.1347 -3.2154 -3.2154 -2.8458 -2.8458 -2.4614 -2.4614 -2.3643 -2.3643 -2.0592 -2.0592 -1.9655 -1.9655 -1.7107 -1.7107 -1.2400 -1.2400 -1.0708 -1.0708 -1.0173 -1.0173 -0.9693 -0.9693 -0.8841 -0.8841 -0.8328 -0.8328 -0.2467 -0.2467 -0.1932 -0.1932 -0.1621 -0.1621 6.9162 6.9162 9.9115 9.9115 10.1660 10.1660 10.6718 10.6718 10.9136 10.9136 11.3988 11.3988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4427 0.0911 ( 11291 PWs) bands (ev): -22.7731 -22.7731 -21.0718 -21.0718 -20.9980 -20.9980 -20.9550 -20.9550 -20.2346 -20.2346 -20.2080 -20.2080 -15.3836 -15.3836 -8.3609 -8.3609 -5.0177 -5.0177 -4.8446 -4.8446 -4.5995 -4.5995 -4.0151 -4.0151 -2.9968 -2.9968 -2.7836 -2.7836 -2.4907 -2.4907 -2.4128 -2.4128 -2.2534 -2.2534 -1.9793 -1.9793 -1.9228 -1.9228 -1.1677 -1.1677 -1.0370 -1.0370 -0.9791 -0.9791 -0.9110 -0.9110 -0.8585 -0.8585 -0.7849 -0.7849 -0.2675 -0.2675 -0.1959 -0.1959 -0.1669 -0.1669 6.9327 6.9327 9.7866 9.7866 10.5576 10.5576 10.7462 10.7462 11.2767 11.2767 11.4337 11.4337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4427 0.2934 ( 11323 PWs) bands (ev): -22.7663 -22.7663 -21.0749 -21.0749 -20.9919 -20.9919 -20.9632 -20.9632 -20.2323 -20.2323 -20.2155 -20.2155 -15.3859 -15.3859 -8.3390 -8.3390 -4.9453 -4.9453 -4.7923 -4.7923 -4.6096 -4.6096 -4.1029 -4.1029 -3.0844 -3.0844 -2.9587 -2.9587 -2.5851 -2.5851 -2.4015 -2.4015 -2.1794 -2.1794 -1.8830 -1.8830 -1.7231 -1.7231 -1.1716 -1.1716 -1.0611 -1.0611 -0.9917 -0.9917 -0.9610 -0.9610 -0.8459 -0.8459 -0.8140 -0.8140 -0.2384 -0.2384 -0.1979 -0.1979 -0.1666 -0.1666 7.0419 7.0419 10.1192 10.1192 10.5457 10.5457 10.7780 10.7780 10.9012 10.9012 11.0193 11.0193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4427 0.4957 ( 11300 PWs) bands (ev): -22.7561 -22.7561 -21.0793 -21.0793 -20.9839 -20.9839 -20.9703 -20.9703 -20.2306 -20.2306 -20.2305 -20.2305 -15.3877 -15.3877 -8.3194 -8.3194 -4.8098 -4.8098 -4.6957 -4.6957 -4.6110 -4.6110 -4.2721 -4.2721 -3.3416 -3.3416 -3.2184 -3.2184 -2.3312 -2.3312 -2.2096 -2.2096 -2.1846 -2.1846 -1.7279 -1.7279 -1.5512 -1.5512 -1.2818 -1.2818 -1.2152 -1.2152 -0.9859 -0.9859 -0.9746 -0.9746 -0.9513 -0.9513 -0.7790 -0.7790 -0.2596 -0.2596 -0.1984 -0.1984 -0.1705 -0.1705 7.1324 7.1324 10.3470 10.3470 10.3516 10.3516 10.5100 10.5100 11.2990 11.2990 11.3601 11.3602 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 0.0000 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 0.4427-0.3135 ( 11335 PWs) bands (ev): -22.7567 -22.7567 -21.0780 -21.0780 -20.9831 -20.9831 -20.9695 -20.9695 -20.2322 -20.2322 -20.2316 -20.2316 -15.3864 -15.3864 -8.3293 -8.3293 -4.8783 -4.8783 -4.6316 -4.6316 -4.5874 -4.5874 -4.2884 -4.2884 -3.4255 -3.4255 -3.1450 -3.1450 -2.2976 -2.2976 -2.2567 -2.2567 -2.0120 -2.0120 -1.7070 -1.7070 -1.5398 -1.5398 -1.2739 -1.2739 -1.2437 -1.2437 -1.1720 -1.1720 -0.9637 -0.9637 -0.9347 -0.9347 -0.7533 -0.7533 -0.2675 -0.2675 -0.2105 -0.2105 -0.1872 -0.1872 7.0765 7.0765 10.2544 10.2544 10.2919 10.2919 10.6420 10.6420 11.4727 11.4727 11.6377 11.6377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4427-0.1112 ( 11312 PWs) bands (ev): -22.7673 -22.7673 -21.0729 -21.0729 -20.9900 -20.9900 -20.9624 -20.9624 -20.2340 -20.2340 -20.2180 -20.2180 -15.3838 -15.3838 -8.3548 -8.3548 -4.9800 -4.9800 -4.7660 -4.7660 -4.5981 -4.5981 -4.1188 -4.1188 -3.2406 -3.2406 -2.8304 -2.8304 -2.4832 -2.4832 -2.2992 -2.2992 -2.0577 -2.0577 -1.9285 -1.9285 -1.7397 -1.7397 -1.1928 -1.1928 -1.1757 -1.1757 -1.0116 -1.0116 -0.9648 -0.9648 -0.9033 -0.9033 -0.7753 -0.7753 -0.2555 -0.2555 -0.2142 -0.2142 -0.1889 -0.1889 6.9574 6.9574 10.0541 10.0541 10.4644 10.4644 10.6944 10.6944 11.0442 11.0442 11.4852 11.4853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3614 0.0000 ( 11316 PWs) bands (ev): -22.7735 -22.7735 -21.0706 -21.0706 -20.9983 -20.9983 -20.9543 -20.9543 -20.2357 -20.2357 -20.2079 -20.2079 -15.3840 -15.3840 -8.3680 -8.3680 -5.0005 -5.0005 -4.8149 -4.8149 -4.5924 -4.5924 -4.0259 -4.0259 -2.9602 -2.9602 -2.7351 -2.7351 -2.6208 -2.6208 -2.4731 -2.4731 -2.2610 -2.2610 -2.0216 -2.0216 -1.8729 -1.8729 -1.1708 -1.1708 -1.0080 -1.0080 -0.9563 -0.9563 -0.9314 -0.9314 -0.8286 -0.8286 -0.7586 -0.7586 -0.2766 -0.2766 -0.1979 -0.1979 -0.1678 -0.1678 6.9239 6.9239 9.9058 9.9058 10.5118 10.5118 10.8428 10.8428 11.0113 11.0113 11.3079 11.3079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3614 0.2023 ( 11317 PWs) bands (ev): -22.7672 -22.7672 -21.0729 -21.0729 -20.9910 -20.9910 -20.9622 -20.9622 -20.2343 -20.2343 -20.2168 -20.2168 -15.3849 -15.3849 -8.3532 -8.3532 -4.9822 -4.9822 -4.7215 -4.7215 -4.5828 -4.5828 -4.1415 -4.1415 -3.2297 -3.2297 -2.8490 -2.8490 -2.4929 -2.4929 -2.3338 -2.3338 -2.1939 -2.1939 -1.9417 -1.9417 -1.7208 -1.7208 -1.1822 -1.1822 -1.0811 -1.0811 -0.9811 -0.9811 -0.9556 -0.9556 -0.8985 -0.8985 -0.7804 -0.7804 -0.2510 -0.2510 -0.2125 -0.2125 -0.1819 -0.1819 6.9858 6.9858 10.1518 10.1518 10.4603 10.4603 10.7917 10.7917 10.9069 10.9069 11.3370 11.3370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3614 0.4046 ( 11335 PWs) bands (ev): -22.7567 -22.7567 -21.0780 -21.0780 -20.9831 -20.9831 -20.9695 -20.9695 -20.2322 -20.2322 -20.2316 -20.2316 -15.3864 -15.3864 -8.3293 -8.3293 -4.8783 -4.8783 -4.6316 -4.6316 -4.5874 -4.5874 -4.2884 -4.2884 -3.4255 -3.4255 -3.1450 -3.1450 -2.2976 -2.2976 -2.2567 -2.2567 -2.0120 -2.0120 -1.7071 -1.7071 -1.5398 -1.5398 -1.2739 -1.2739 -1.2437 -1.2437 -1.1720 -1.1720 -0.9637 -0.9637 -0.9347 -0.9347 -0.7533 -0.7533 -0.2675 -0.2675 -0.2105 -0.2105 -0.1872 -0.1872 7.0765 7.0765 10.2545 10.2545 10.2919 10.2919 10.6420 10.6420 11.4727 11.4727 11.6377 11.6377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3614-0.4046 ( 11335 PWs) bands (ev): -22.7567 -22.7567 -21.0780 -21.0780 -20.9831 -20.9831 -20.9695 -20.9695 -20.2322 -20.2322 -20.2316 -20.2316 -15.3864 -15.3864 -8.3293 -8.3293 -4.8783 -4.8783 -4.6316 -4.6316 -4.5874 -4.5874 -4.2884 -4.2884 -3.4255 -3.4255 -3.1450 -3.1450 -2.2976 -2.2976 -2.2568 -2.2568 -2.0120 -2.0120 -1.7070 -1.7070 -1.5398 -1.5398 -1.2739 -1.2739 -1.2437 -1.2437 -1.1720 -1.1720 -0.9637 -0.9637 -0.9347 -0.9347 -0.7533 -0.7533 -0.2675 -0.2675 -0.2105 -0.2105 -0.1872 -0.1872 7.0765 7.0765 10.2544 10.2544 10.2919 10.2919 10.6420 10.6420 11.4727 11.4727 11.6377 11.6377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3614-0.2023 ( 11317 PWs) bands (ev): -22.7672 -22.7672 -21.0729 -21.0729 -20.9913 -20.9913 -20.9618 -20.9618 -20.2342 -20.2342 -20.2169 -20.2169 -15.3849 -15.3849 -8.3532 -8.3532 -4.9549 -4.9549 -4.7558 -4.7558 -4.5958 -4.5958 -4.1244 -4.1244 -3.2083 -3.2083 -2.8593 -2.8593 -2.4679 -2.4679 -2.3615 -2.3615 -2.2124 -2.2124 -1.9483 -1.9483 -1.7030 -1.7030 -1.2051 -1.2051 -1.0486 -1.0486 -0.9808 -0.9808 -0.9472 -0.9472 -0.9067 -0.9067 -0.7881 -0.7881 -0.2524 -0.2524 -0.2153 -0.2153 -0.1781 -0.1781 6.9864 6.9864 10.1365 10.1365 10.4990 10.4990 10.7366 10.7366 10.9760 10.9760 11.2477 11.2478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1604 0.0228 ( 11286 PWs) bands (ev): -22.7851 -22.7851 -21.0646 -21.0646 -20.9917 -20.9917 -20.9584 -20.9584 -20.2269 -20.2269 -20.2062 -20.2062 -15.3846 -15.3846 -8.4114 -8.4114 -4.8620 -4.8620 -4.7190 -4.7190 -4.6314 -4.6314 -4.1459 -4.1459 -3.0932 -3.0932 -2.9498 -2.9498 -2.5342 -2.5342 -2.3776 -2.3776 -2.2558 -2.2558 -1.8848 -1.8848 -1.7552 -1.7552 -1.1675 -1.1675 -1.0783 -1.0783 -0.9728 -0.9728 -0.9221 -0.9221 -0.8874 -0.8874 -0.8000 -0.8000 -0.2339 -0.2339 -0.2065 -0.2065 -0.1299 -0.1299 6.9051 6.9051 9.8085 9.8085 9.9976 9.9976 10.5939 10.5939 10.9264 10.9264 11.1976 11.1977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1604 0.2251 ( 11306 PWs) bands (ev): -22.7784 -22.7784 -21.0670 -21.0670 -20.9877 -20.9877 -20.9638 -20.9638 -20.2272 -20.2272 -20.2136 -20.2136 -15.3836 -15.3836 -8.3909 -8.3909 -4.9387 -4.9387 -4.7010 -4.7010 -4.6453 -4.6453 -4.1361 -4.1361 -3.2188 -3.2188 -2.8362 -2.8362 -2.4571 -2.4571 -2.3727 -2.3727 -2.0378 -2.0378 -1.9818 -1.9818 -1.7242 -1.7242 -1.2425 -1.2425 -1.0699 -1.0699 -1.0514 -1.0514 -0.9363 -0.9363 -0.8786 -0.8786 -0.8246 -0.8246 -0.2381 -0.2381 -0.2105 -0.2105 -0.1577 -0.1577 6.9134 6.9134 9.9273 9.9273 10.1484 10.1484 10.6983 10.6983 10.9297 10.9297 11.3541 11.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1604 0.4274 ( 11312 PWs) bands (ev): -22.7673 -22.7673 -21.0729 -21.0729 -20.9900 -20.9900 -20.9624 -20.9624 -20.2341 -20.2341 -20.2180 -20.2180 -15.3838 -15.3838 -8.3548 -8.3548 -4.9801 -4.9801 -4.7660 -4.7660 -4.5981 -4.5981 -4.1188 -4.1188 -3.2406 -3.2406 -2.8304 -2.8304 -2.4832 -2.4832 -2.2992 -2.2992 -2.0577 -2.0577 -1.9285 -1.9285 -1.7397 -1.7397 -1.1928 -1.1928 -1.1757 -1.1757 -1.0116 -1.0116 -0.9648 -0.9648 -0.9033 -0.9033 -0.7753 -0.7753 -0.2555 -0.2555 -0.2143 -0.2143 -0.1888 -0.1888 6.9574 6.9574 10.0541 10.0541 10.4644 10.4644 10.6944 10.6944 11.0442 11.0442 11.4853 11.4853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1604-0.3819 ( 11317 PWs) bands (ev): -22.7672 -22.7672 -21.0729 -21.0729 -20.9910 -20.9910 -20.9623 -20.9623 -20.2343 -20.2343 -20.2168 -20.2168 -15.3849 -15.3849 -8.3532 -8.3532 -4.9822 -4.9822 -4.7215 -4.7215 -4.5828 -4.5828 -4.1415 -4.1415 -3.2297 -3.2297 -2.8490 -2.8490 -2.4929 -2.4929 -2.3338 -2.3338 -2.1939 -2.1939 -1.9417 -1.9417 -1.7208 -1.7208 -1.1823 -1.1823 -1.0811 -1.0811 -0.9811 -0.9811 -0.9556 -0.9556 -0.8985 -0.8985 -0.7804 -0.7804 -0.2510 -0.2510 -0.2125 -0.2125 -0.1819 -0.1819 6.9858 6.9858 10.1518 10.1518 10.4603 10.4603 10.7917 10.7917 10.9069 10.9069 11.3370 11.3370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1604-0.1795 ( 11315 PWs) bands (ev): -22.7783 -22.7783 -21.0669 -21.0669 -20.9902 -20.9902 -20.9627 -20.9627 -20.2274 -20.2274 -20.2117 -20.2117 -15.3854 -15.3854 -8.3885 -8.3885 -4.8985 -4.8985 -4.6978 -4.6978 -4.6074 -4.6074 -4.1693 -4.1693 -3.1313 -3.1313 -2.8859 -2.8859 -2.5361 -2.5361 -2.4286 -2.4286 -2.2795 -2.2795 -1.9612 -1.9612 -1.6836 -1.6836 -1.1424 -1.1424 -1.0122 -1.0122 -1.0018 -1.0018 -0.9234 -0.9234 -0.8652 -0.8652 -0.8344 -0.8344 -0.2279 -0.2279 -0.2019 -0.2019 -0.1533 -0.1533 6.9560 6.9560 10.1629 10.1629 10.2116 10.2116 10.4841 10.4841 10.7536 10.7536 11.1330 11.1332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 3.1335 ev ! total energy = -352.54515359 Ry Harris-Foulkes estimate = -352.54515358 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -219.43248606 Ry hartree contribution = 138.96088702 Ry xc contribution = -75.76094872 Ry ewald contribution = -196.31260583 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file CsAsF6.save init_run : 4.63s CPU 4.81s WALL ( 1 calls) electrons : 132.57s CPU 136.03s WALL ( 1 calls) Called by init_run: wfcinit : 4.22s CPU 4.34s WALL ( 1 calls) potinit : 0.06s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 117.35s CPU 120.58s WALL ( 7 calls) sum_band : 14.34s CPU 14.49s WALL ( 7 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.04s WALL ( 8 calls) newd : 0.90s CPU 0.90s WALL ( 8 calls) mix_rho : 0.02s CPU 0.03s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.65s CPU 0.61s WALL ( 945 calls) cegterg : 109.98s CPU 112.88s WALL ( 441 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.45s WALL ( 441 calls) addusdens : 0.09s CPU 0.09s WALL ( 7 calls) Called by *egterg: h_psi : 75.18s CPU 75.99s WALL ( 2224 calls) s_psi : 3.27s CPU 3.29s WALL ( 2224 calls) g_psi : 0.26s CPU 0.22s WALL ( 1720 calls) cdiaghg : 20.48s CPU 20.73s WALL ( 2161 calls) cegterg:over : 5.30s CPU 5.30s WALL ( 1720 calls) cegterg:upda : 4.83s CPU 4.94s WALL ( 1720 calls) cegterg:last : 1.46s CPU 1.44s WALL ( 441 calls) cdiaghg:chol : 1.17s CPU 1.21s WALL ( 2161 calls) cdiaghg:inve : 0.83s CPU 0.82s WALL ( 2161 calls) cdiaghg:para : 1.39s CPU 1.42s WALL ( 4322 calls) Called by h_psi: h_psi:vloc : 65.70s CPU 66.46s WALL ( 2224 calls) h_psi:vnl : 9.14s CPU 9.19s WALL ( 2224 calls) add_vuspsi : 4.82s CPU 4.75s WALL ( 2224 calls) General routines calbec : 5.72s CPU 5.85s WALL ( 2665 calls) fft : 0.05s CPU 0.06s WALL ( 148 calls) fftw : 72.93s CPU 73.84s WALL ( 418368 calls) Parallel routines fft_scatter : 24.54s CPU 24.79s WALL ( 418516 calls) PWSCF : 2m25.46s CPU 2m33.13s WALL This run was terminated on: 20:38: 5 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=