Program PWSCF v.5.4.0 starts on 11Feb2017 at 6:10:39 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 80 46 13 2908 1262 209 Max 81 47 14 2910 1291 214 Sum 2883 1669 501 104705 46033 7651 bravais-lattice index = 14 lattice parameter (alat) = 11.1616 a.u. unit-cell volume = 1057.5415 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.161556 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.275468 celldm(5)= -0.275468 celldm(6)= -0.449063 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.449063 0.893500 0.000000 ) a(3) = ( -0.275468 -0.446750 0.851194 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.502589 0.587410 ) b(2) = ( 0.000000 1.119194 0.587410 ) b(3) = ( 0.000000 0.000000 1.174820 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 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. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) Ca 10.00 40.07800 Ca( 1.00) B 3.00 10.81100 B( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity 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 0.2349640), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4699280), wk = 0.0160000 k( 4) = ( 0.0000000 0.2238389 0.1174820), wk = 0.0160000 k( 5) = ( 0.0000000 0.2238389 0.3524460), wk = 0.0160000 k( 6) = ( 0.0000000 0.2238389 0.5874100), wk = 0.0160000 k( 7) = ( 0.0000000 0.4476777 0.2349640), wk = 0.0160000 k( 8) = ( 0.0000000 0.4476777 0.4699280), wk = 0.0160000 k( 9) = ( 0.0000000 0.4476777 -0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.1005179 0.1174820), wk = 0.0160000 k( 11) = ( 0.2000000 0.1005179 0.3524460), wk = 0.0160000 k( 12) = ( 0.2000000 0.1005179 0.5874100), wk = 0.0160000 k( 13) = ( 0.2000000 0.3243567 0.2349640), wk = 0.0160000 k( 14) = ( 0.2000000 0.3243567 0.4699280), wk = 0.0160000 k( 15) = ( 0.2000000 0.3243567 -0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.5481956 0.3524460), wk = 0.0160000 k( 17) = ( 0.2000000 0.5481956 0.5874100), wk = 0.0160000 k( 18) = ( 0.2000000 0.5481956 -0.1174820), wk = 0.0160000 k( 19) = ( 0.2000000 -0.3471599 -0.1174820), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3471599 0.3524460), wk = 0.0160000 k( 21) = ( 0.2000000 -0.3471599 -0.5874100), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1233210 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1233210 0.2349640), wk = 0.0160000 k( 24) = ( 0.2000000 -0.1233210 0.4699280), wk = 0.0160000 k( 25) = ( 0.4000000 0.2010357 0.2349640), wk = 0.0160000 k( 26) = ( 0.4000000 0.2010357 0.4699280), wk = 0.0160000 k( 27) = ( 0.4000000 0.2010357 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.4248746 0.3524460), wk = 0.0160000 k( 29) = ( 0.4000000 0.4248746 0.5874100), wk = 0.0160000 k( 30) = ( 0.4000000 0.4248746 -0.1174820), wk = 0.0160000 k( 31) = ( 0.4000000 0.6487134 0.4699280), wk = 0.0160000 k( 32) = ( 0.4000000 0.6487134 0.9398559), wk = 0.0160000 k( 33) = ( 0.4000000 0.6487134 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2466420 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2466420 0.2349640), wk = 0.0160000 k( 36) = ( 0.4000000 -0.2466420 0.4699280), wk = 0.0160000 k( 37) = ( 0.4000000 -0.0228032 0.1174820), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0228032 0.3524460), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0228032 0.5874100), wk = 0.0160000 k( 40) = ( 0.0000000 -0.2238389 0.1174820), wk = 0.0160000 k( 41) = ( 0.0000000 -0.2238389 0.3524460), wk = 0.0160000 k( 42) = ( 0.0000000 -0.4476777 0.2349640), wk = 0.0160000 k( 43) = ( 0.0000000 -0.4476777 0.4699280), wk = 0.0160000 k( 44) = ( -0.2000000 -0.1005179 0.1174820), wk = 0.0160000 k( 45) = ( -0.2000000 -0.1005179 0.3524460), wk = 0.0160000 k( 46) = ( -0.2000000 -0.3243567 0.2349640), wk = 0.0160000 k( 47) = ( -0.2000000 -0.3243567 0.4699280), wk = 0.0160000 k( 48) = ( -0.2000000 -0.5481956 0.3524460), wk = 0.0160000 k( 49) = ( -0.2000000 -0.5481956 -0.1174820), wk = 0.0160000 k( 50) = ( -0.2000000 0.3471599 -0.1174820), wk = 0.0160000 k( 51) = ( -0.2000000 0.3471599 0.3524460), wk = 0.0160000 k( 52) = ( -0.2000000 0.1233210 0.2349640), wk = 0.0160000 k( 53) = ( -0.2000000 0.1233210 0.4699280), wk = 0.0160000 k( 54) = ( -0.4000000 -0.2010357 0.2349640), wk = 0.0160000 k( 55) = ( -0.4000000 -0.2010357 0.4699280), wk = 0.0160000 k( 56) = ( -0.4000000 -0.4248746 0.3524460), wk = 0.0160000 k( 57) = ( -0.4000000 -0.4248746 -0.1174820), wk = 0.0160000 k( 58) = ( -0.4000000 -0.6487134 0.4699280), wk = 0.0160000 k( 59) = ( -0.4000000 -0.6487134 0.9398559), wk = 0.0160000 k( 60) = ( -0.4000000 0.2466420 0.2349640), wk = 0.0160000 k( 61) = ( -0.4000000 0.2466420 0.4699280), wk = 0.0160000 k( 62) = ( -0.4000000 0.0228032 0.1174820), wk = 0.0160000 k( 63) = ( -0.4000000 0.0228032 0.3524460), 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 0.4000000 0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 12) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 25) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 27) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 40) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0160000 k( 43) = ( 0.0000000 -0.4000000 0.6000000), wk = 0.0160000 k( 44) = ( -0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 45) = ( -0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 46) = ( -0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( -0.2000000 -0.2000000 0.6000000), wk = 0.0160000 k( 48) = ( -0.2000000 -0.4000000 0.6000000), wk = 0.0160000 k( 49) = ( -0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 50) = ( -0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 51) = ( -0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 52) = ( -0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 53) = ( -0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 54) = ( -0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 55) = ( -0.4000000 0.0000000 0.6000000), wk = 0.0160000 k( 56) = ( -0.4000000 -0.2000000 0.6000000), wk = 0.0160000 k( 57) = ( -0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 58) = ( -0.4000000 -0.4000000 0.8000000), wk = 0.0160000 k( 59) = ( -0.4000000 -0.4000000 1.2000000), wk = 0.0160000 k( 60) = ( -0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 61) = ( -0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 62) = ( -0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 63) = ( -0.4000000 0.2000000 0.4000000), wk = 0.0160000 Dense grid: 104705 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 46033 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 344, 92) NL pseudopotentials 0.55 Mb ( 172, 208) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2908) G-vector shells 0.01 Mb ( 1329) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.93 Mb ( 344, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.58 Mb ( 208, 2, 92) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 75.98977, renormalised to 76.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 11.1 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 11.7 total cpu time spent up to now is 45.5 secs total energy = -435.00723453 Ry Harris-Foulkes estimate = -436.64121269 Ry estimated scf accuracy < 2.24947877 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-03, avg # of iterations = 6.0 total cpu time spent up to now is 80.7 secs total energy = -434.97134782 Ry Harris-Foulkes estimate = -438.04059922 Ry estimated scf accuracy < 8.56986532 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-03, avg # of iterations = 5.0 total cpu time spent up to now is 108.2 secs total energy = -436.21604580 Ry Harris-Foulkes estimate = -436.69834358 Ry estimated scf accuracy < 1.30506073 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 1.1 total cpu time spent up to now is 126.0 secs total energy = -436.19587517 Ry Harris-Foulkes estimate = -436.30122398 Ry estimated scf accuracy < 0.29866056 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 4.1 total cpu time spent up to now is 153.2 secs total energy = -436.41215640 Ry Harris-Foulkes estimate = -436.46941827 Ry estimated scf accuracy < 1.58619131 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 1.1 total cpu time spent up to now is 171.2 secs total energy = -436.37191305 Ry Harris-Foulkes estimate = -436.46400794 Ry estimated scf accuracy < 2.43821089 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 1.0 total cpu time spent up to now is 188.7 secs total energy = -436.30138814 Ry Harris-Foulkes estimate = -436.40440329 Ry estimated scf accuracy < 1.24416805 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 1.0 total cpu time spent up to now is 206.5 secs total energy = -436.35067012 Ry Harris-Foulkes estimate = -436.36397457 Ry estimated scf accuracy < 0.12073294 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 1.4 total cpu time spent up to now is 224.7 secs total energy = -436.35301209 Ry Harris-Foulkes estimate = -436.37039974 Ry estimated scf accuracy < 0.29102258 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 1.0 total cpu time spent up to now is 242.5 secs total energy = -436.35497105 Ry Harris-Foulkes estimate = -436.35878587 Ry estimated scf accuracy < 0.05270632 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-05, avg # of iterations = 1.9 total cpu time spent up to now is 259.9 secs total energy = -436.35446525 Ry Harris-Foulkes estimate = -436.35741388 Ry estimated scf accuracy < 0.06049854 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-05, avg # of iterations = 1.0 total cpu time spent up to now is 277.7 secs total energy = -436.35313426 Ry Harris-Foulkes estimate = -436.35581466 Ry estimated scf accuracy < 0.01950676 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.57E-05, avg # of iterations = 11.4 total cpu time spent up to now is 306.9 secs total energy = -436.35112311 Ry Harris-Foulkes estimate = -436.35402591 Ry estimated scf accuracy < 0.00990301 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 7.7 total cpu time spent up to now is 340.8 secs total energy = -436.35311013 Ry Harris-Foulkes estimate = -436.35514156 Ry estimated scf accuracy < 0.02623807 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 1.0 total cpu time spent up to now is 358.2 secs total energy = -436.35328632 Ry Harris-Foulkes estimate = -436.35420698 Ry estimated scf accuracy < 0.01367457 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 1.0 total cpu time spent up to now is 375.9 secs total energy = -436.35223556 Ry Harris-Foulkes estimate = -436.35386242 Ry estimated scf accuracy < 0.00774001 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 1.0 total cpu time spent up to now is 393.8 secs total energy = -436.35225009 Ry Harris-Foulkes estimate = -436.35507438 Ry estimated scf accuracy < 0.02248026 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 1.3 total cpu time spent up to now is 410.5 secs total energy = -436.35323741 Ry Harris-Foulkes estimate = -436.35363013 Ry estimated scf accuracy < 0.00379218 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-06, avg # of iterations = 1.0 total cpu time spent up to now is 426.3 secs total energy = -436.35326603 Ry Harris-Foulkes estimate = -436.35368590 Ry estimated scf accuracy < 0.00441865 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-06, avg # of iterations = 1.0 total cpu time spent up to now is 444.1 secs total energy = -436.35345175 Ry Harris-Foulkes estimate = -436.35358412 Ry estimated scf accuracy < 0.00156123 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.05E-06, avg # of iterations = 2.3 total cpu time spent up to now is 462.1 secs total energy = -436.35351352 Ry Harris-Foulkes estimate = -436.35356151 Ry estimated scf accuracy < 0.00044975 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-07, avg # of iterations = 2.0 total cpu time spent up to now is 479.3 secs total energy = -436.35348361 Ry Harris-Foulkes estimate = -436.35362528 Ry estimated scf accuracy < 0.00226430 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-07, avg # of iterations = 1.0 total cpu time spent up to now is 497.5 secs total energy = -436.35355513 Ry Harris-Foulkes estimate = -436.35356639 Ry estimated scf accuracy < 0.00007379 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-08, avg # of iterations = 3.0 total cpu time spent up to now is 518.6 secs total energy = -436.35356163 Ry Harris-Foulkes estimate = -436.35357029 Ry estimated scf accuracy < 0.00005989 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-08, avg # of iterations = 1.0 total cpu time spent up to now is 536.5 secs total energy = -436.35354690 Ry Harris-Foulkes estimate = -436.35357244 Ry estimated scf accuracy < 0.00008587 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-08, avg # of iterations = 3.0 total cpu time spent up to now is 558.0 secs total energy = -436.35354886 Ry Harris-Foulkes estimate = -436.35358031 Ry estimated scf accuracy < 0.00025797 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-08, avg # of iterations = 1.0 total cpu time spent up to now is 575.9 secs total energy = -436.35356290 Ry Harris-Foulkes estimate = -436.35356426 Ry estimated scf accuracy < 0.00001232 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.3 total cpu time spent up to now is 598.3 secs total energy = -436.35356599 Ry Harris-Foulkes estimate = -436.35356631 Ry estimated scf accuracy < 0.00000399 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-09, avg # of iterations = 1.0 total cpu time spent up to now is 616.2 secs total energy = -436.35356589 Ry Harris-Foulkes estimate = -436.35356641 Ry estimated scf accuracy < 0.00000412 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-09, avg # of iterations = 1.0 total cpu time spent up to now is 634.1 secs total energy = -436.35356585 Ry Harris-Foulkes estimate = -436.35356660 Ry estimated scf accuracy < 0.00001154 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-09, avg # of iterations = 1.0 total cpu time spent up to now is 651.9 secs total energy = -436.35356619 Ry Harris-Foulkes estimate = -436.35356624 Ry estimated scf accuracy < 0.00000021 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 3.4 total cpu time spent up to now is 675.1 secs total energy = -436.35356620 Ry Harris-Foulkes estimate = -436.35356628 Ry estimated scf accuracy < 0.00000106 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 1.0 total cpu time spent up to now is 692.9 secs total energy = -436.35356619 Ry Harris-Foulkes estimate = -436.35356630 Ry estimated scf accuracy < 0.00000158 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 1.0 total cpu time spent up to now is 709.5 secs total energy = -436.35356624 Ry Harris-Foulkes estimate = -436.35356626 Ry estimated scf accuracy < 0.00000020 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 1.0 total cpu time spent up to now is 727.3 secs total energy = -436.35356624 Ry Harris-Foulkes estimate = -436.35356625 Ry estimated scf accuracy < 0.00000007 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-11, avg # of iterations = 1.0 total cpu time spent up to now is 745.3 secs total energy = -436.35356625 Ry Harris-Foulkes estimate = -436.35356625 Ry estimated scf accuracy < 0.00000002 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-11, avg # of iterations = 1.1 total cpu time spent up to now is 763.1 secs total energy = -436.35356625 Ry Harris-Foulkes estimate = -436.35356625 Ry estimated scf accuracy < 0.00000002 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-11, avg # of iterations = 1.0 total cpu time spent up to now is 782.1 secs total energy = -436.35356625 Ry Harris-Foulkes estimate = -436.35356625 Ry estimated scf accuracy < 0.00000005 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-11, avg # of iterations = 1.0 total cpu time spent up to now is 800.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5737 PWs) bands (ev): -34.1095 -34.1095 -33.8488 -33.8488 -15.6103 -15.6103 -15.5624 -15.5624 -15.3590 -15.3590 -15.1735 -15.1735 -15.1443 -15.1443 -14.9318 -14.9318 -14.8659 -14.8659 -14.6805 -14.6805 -13.0736 -13.0736 -12.9988 -12.9988 -12.9729 -12.9729 -12.6753 -12.6753 -12.6493 -12.6493 -12.6437 -12.6437 -3.9815 -3.9815 -1.6035 -1.6035 -0.9261 -0.9261 -0.8191 -0.8191 -0.7876 -0.7876 0.0589 0.0589 0.0985 0.0985 0.1176 0.1176 1.0090 1.0090 1.1817 1.1817 1.9317 1.9317 2.0156 2.0156 2.0390 2.0390 2.0627 2.0627 2.9164 2.9164 3.0196 3.0196 3.0243 3.0243 3.3551 3.3551 3.3797 3.3797 3.3860 3.3860 3.4374 3.4374 3.6221 3.6221 3.6277 3.6277 3.6898 3.6898 9.0094 9.0094 10.8122 10.8122 11.5822 11.5822 11.5895 11.5896 11.6391 11.6392 11.7262 11.7271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3890 0.3890 0.2968 0.2968 0.0044 0.0044 0.0000 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 0.2350 ( 5779 PWs) bands (ev): -34.1094 -34.1094 -33.8489 -33.8489 -15.6826 -15.6818 -15.5865 -15.5630 -15.3800 -15.2833 -15.2185 -15.1823 -15.1624 -15.0848 -14.9393 -14.8922 -14.8054 -14.7959 -14.6321 -14.6313 -13.0840 -13.0710 -13.0261 -13.0212 -12.9604 -12.9511 -12.7289 -12.7226 -12.7048 -12.7003 -12.6261 -12.6192 -3.8897 -3.8896 -1.5756 -1.5756 -0.8500 -0.8163 -0.7856 -0.7516 -0.7330 -0.7234 -0.0588 -0.0479 -0.0325 -0.0255 0.0536 0.0701 1.1476 1.1507 1.2911 1.2931 1.9107 1.9122 1.9731 1.9876 2.0213 2.0379 2.0948 2.1004 2.7284 2.7330 3.0159 3.0222 3.0535 3.0585 3.1479 3.1591 3.2834 3.2968 3.3373 3.3496 3.4562 3.4576 3.5959 3.6021 3.6309 3.6410 3.7026 3.7102 9.3436 9.3437 10.8403 10.8439 11.3713 11.3755 11.4714 11.4867 11.5602 11.5810 11.6780 11.6840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8141 0.7355 0.2510 0.1369 0.0017 0.0010 0.0000 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 0.4699 ( 5738 PWs) bands (ev): -34.1093 -34.1093 -33.8490 -33.8490 -15.7612 -15.7607 -15.6016 -15.5890 -15.3695 -15.3244 -15.2289 -15.2160 -15.1094 -15.0620 -14.9174 -14.8889 -14.6661 -14.6628 -14.5623 -14.5616 -13.0973 -13.0934 -13.0474 -13.0430 -12.9492 -12.9423 -12.8062 -12.8047 -12.7706 -12.7670 -12.6113 -12.6083 -3.7305 -3.7304 -1.5368 -1.5367 -0.7357 -0.7187 -0.6168 -0.5802 -0.5476 -0.5089 -0.3322 -0.3189 -0.2235 -0.2210 -0.0822 -0.0726 1.4345 1.4363 1.5705 1.5717 1.7464 1.7479 1.9525 1.9543 2.1187 2.1323 2.1690 2.1816 2.3741 2.3805 2.6094 2.6222 2.9964 3.0013 3.0863 3.0874 3.2439 3.2453 3.3117 3.3142 3.4408 3.4420 3.5720 3.5780 3.6639 3.6717 3.7210 3.7266 9.9470 9.9473 10.8900 10.8909 11.1719 11.1774 11.3331 11.3441 11.5670 11.5816 11.6271 11.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9620 0.9424 0.0287 0.0163 0.0004 0.0003 0.0000 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 0.2238 0.1175 ( 5738 PWs) bands (ev): -34.1094 -34.1094 -33.8488 -33.8488 -15.9038 -15.9007 -15.4698 -15.4488 -15.2744 -15.2625 -15.1811 -15.1597 -15.1129 -15.0971 -14.9472 -14.9452 -14.8266 -14.8106 -14.4850 -14.4790 -13.1574 -13.1509 -13.0234 -13.0142 -12.9734 -12.9715 -12.7308 -12.7214 -12.6968 -12.6843 -12.6660 -12.6599 -3.9070 -3.9070 -1.6370 -1.6355 -0.8683 -0.8575 -0.7258 -0.7146 -0.6829 -0.6744 -0.0889 -0.0810 0.0271 0.0411 0.0693 0.0826 1.1298 1.1329 1.3683 1.3705 1.8958 1.9038 2.0131 2.0198 2.0552 2.0653 2.1496 2.1532 2.6989 2.7035 2.9036 2.9072 2.9863 2.9900 3.1061 3.1103 3.3025 3.3123 3.3291 3.3360 3.4641 3.4666 3.6276 3.6303 3.6477 3.6566 3.6923 3.6988 9.3149 9.3151 10.8523 10.8553 11.3750 11.3845 11.5024 11.5048 11.6089 11.6236 11.6954 11.7069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2980 0.2593 0.0883 0.0481 0.0037 0.0023 0.0000 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 0.2238 0.3524 ( 5752 PWs) bands (ev): -34.1093 -34.1093 -33.8489 -33.8489 -15.9458 -15.9314 -15.5011 -15.4666 -15.3249 -15.2470 -15.2186 -15.1695 -15.1309 -15.0590 -14.9519 -14.9074 -14.7045 -14.6838 -14.4448 -14.4355 -13.1191 -13.1105 -13.0858 -13.0805 -12.9581 -12.9506 -12.7792 -12.7739 -12.7530 -12.7455 -12.6772 -12.6689 -3.7893 -3.7876 -1.5813 -1.5790 -0.7509 -0.7384 -0.6660 -0.6497 -0.5440 -0.5352 -0.2739 -0.2638 -0.1025 -0.0927 0.0073 0.0282 1.3346 1.3393 1.5033 1.5070 1.7771 1.7827 1.9220 1.9308 2.0372 2.0486 2.2099 2.2189 2.4824 2.4899 2.7555 2.7660 2.9405 2.9446 3.1021 3.1041 3.2376 3.2450 3.3011 3.3140 3.4287 3.4345 3.5826 3.5864 3.6711 3.6761 3.6939 3.6957 9.7342 9.7354 10.9231 10.9258 11.1906 11.1990 11.3627 11.3681 11.5254 11.5408 11.7137 11.7259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9207 0.8981 0.0171 0.0119 0.0032 0.0029 0.0000 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 0.2238 0.5874 ( 5748 PWs) bands (ev): -34.1092 -34.1092 -33.8490 -33.8490 -15.9681 -15.9473 -15.5220 -15.4776 -15.3505 -15.2817 -15.2168 -15.1632 -15.1198 -15.0243 -14.9620 -14.9036 -14.6296 -14.6005 -14.4197 -14.4140 -13.1376 -13.1294 -13.0394 -13.0289 -13.0039 -12.9910 -12.8134 -12.8108 -12.7872 -12.7855 -12.6719 -12.6686 -3.7118 -3.7090 -1.5476 -1.5453 -0.7347 -0.6711 -0.6026 -0.5508 -0.4502 -0.4207 -0.3192 -0.3031 -0.1923 -0.1890 -0.1069 -0.0972 1.5233 1.5253 1.6136 1.6167 1.7184 1.7219 1.8235 1.8275 2.0800 2.0851 2.1976 2.2043 2.3176 2.3265 2.5585 2.5699 3.0179 3.0228 3.0810 3.0849 3.2281 3.2300 3.2621 3.2651 3.4071 3.4089 3.5665 3.5711 3.6452 3.6523 3.7103 3.7183 10.0350 10.0378 10.9561 10.9577 11.1236 11.1401 11.3335 11.3430 11.4767 11.4881 11.6168 11.6240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9743 0.9643 0.1049 0.0650 0.0010 0.0005 0.0000 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 0.4477 0.2350 ( 5753 PWs) bands (ev): -34.1093 -34.1093 -33.8489 -33.8489 -16.0888 -16.0875 -15.5006 -15.4856 -15.3187 -15.3049 -15.1712 -15.1546 -15.0467 -15.0254 -14.9070 -14.8958 -14.5837 -14.5654 -14.2601 -14.2472 -13.2910 -13.2885 -13.0938 -13.0905 -12.9596 -12.9573 -12.8134 -12.8108 -12.7758 -12.7717 -12.6896 -12.6861 -3.7995 -3.7994 -1.6187 -1.6161 -0.8033 -0.7918 -0.5426 -0.5303 -0.4246 -0.4113 -0.2700 -0.2677 -0.0951 -0.0923 -0.0095 -0.0005 1.3952 1.4004 1.5511 1.5536 1.8459 1.8603 1.9187 1.9212 2.0399 2.0433 2.1459 2.1593 2.4406 2.4492 2.7062 2.7077 2.8688 2.8722 3.0141 3.0172 3.2275 3.2304 3.2758 3.2765 3.4239 3.4290 3.6263 3.6329 3.6422 3.6490 3.6935 3.6967 9.7284 9.7289 10.9583 10.9636 11.1290 11.1388 11.4076 11.4093 11.5988 11.6071 11.7084 11.7184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3196 0.2244 0.1274 0.0814 0.0033 0.0026 0.0000 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 0.4477 0.4699 ( 5757 PWs) bands (ev): -34.1092 -34.1092 -33.8490 -33.8490 -16.1034 -16.0922 -15.5311 -15.4675 -15.3668 -15.2615 -15.1933 -15.1275 -15.0631 -14.9972 -14.9362 -14.8945 -14.5508 -14.5119 -14.2393 -14.2283 -13.3081 -13.2968 -13.0656 -13.0573 -12.9833 -12.9808 -12.8126 -12.8113 -12.7767 -12.7743 -12.7355 -12.7316 -3.7584 -3.7556 -1.5798 -1.5785 -0.7695 -0.7470 -0.5865 -0.5507 -0.3743 -0.3238 -0.2239 -0.2176 -0.1652 -0.1605 -0.0433 -0.0248 1.4887 1.4923 1.5741 1.5774 1.6684 1.6776 1.8377 1.8395 2.0841 2.0917 2.2263 2.2337 2.3278 2.3359 2.7045 2.7104 2.8787 2.8816 3.0263 3.0295 3.2078 3.2145 3.2789 3.2888 3.3788 3.3805 3.5954 3.6045 3.6327 3.6431 3.6983 3.7050 9.8705 9.8728 10.9802 10.9901 11.1276 11.1332 11.3927 11.4141 11.4960 11.5040 11.6511 11.6577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8196 0.6987 0.2261 0.1200 0.0023 0.0014 0.0000 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 0.4477-0.0000 ( 5747 PWs) bands (ev): -34.1093 -34.1093 -33.8489 -33.8489 -16.0852 -16.0776 -15.5074 -15.4434 -15.3600 -15.2714 -15.2020 -15.1320 -15.0834 -15.0259 -14.9025 -14.8812 -14.6029 -14.5660 -14.2788 -14.2610 -13.3283 -13.3221 -13.0308 -13.0285 -12.9912 -12.9840 -12.8234 -12.8199 -12.7245 -12.7194 -12.7033 -12.6981 -3.8255 -3.8238 -1.6424 -1.6391 -0.8215 -0.8092 -0.5653 -0.5249 -0.4861 -0.4553 -0.2516 -0.2468 -0.0818 -0.0654 0.0182 0.0380 1.3329 1.3364 1.5824 1.5854 1.7930 1.8046 1.9640 1.9729 2.0553 2.0584 2.2342 2.2440 2.4536 2.4631 2.8139 2.8192 2.8361 2.8418 2.9269 2.9290 3.2334 3.2433 3.2964 3.3081 3.4239 3.4301 3.6102 3.6181 3.6525 3.6579 3.7035 3.7098 9.6470 9.6481 10.9191 10.9226 11.2588 11.2724 11.4025 11.4280 11.6028 11.6261 11.6489 11.6556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6047 0.4614 0.0641 0.0438 0.0016 0.0010 0.0000 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 0.1005 0.1175 ( 5738 PWs) bands (ev): -34.1094 -34.1094 -33.8488 -33.8488 -15.9038 -15.9007 -15.4698 -15.4488 -15.2744 -15.2625 -15.1811 -15.1597 -15.1129 -15.0971 -14.9472 -14.9452 -14.8266 -14.8106 -14.4850 -14.4790 -13.1574 -13.1509 -13.0234 -13.0142 -12.9734 -12.9715 -12.7308 -12.7214 -12.6968 -12.6843 -12.6660 -12.6599 -3.9070 -3.9070 -1.6370 -1.6355 -0.8683 -0.8575 -0.7258 -0.7146 -0.6829 -0.6744 -0.0889 -0.0810 0.0271 0.0411 0.0693 0.0826 1.1298 1.1329 1.3683 1.3705 1.8958 1.9038 2.0131 2.0197 2.0552 2.0653 2.1496 2.1532 2.6989 2.7035 2.9036 2.9072 2.9863 2.9900 3.1061 3.1103 3.3025 3.3124 3.3290 3.3360 3.4641 3.4666 3.6276 3.6303 3.6477 3.6566 3.6923 3.6988 9.3149 9.3151 10.8523 10.8553 11.3750 11.3845 11.5025 11.5049 11.6092 11.6232 11.6957 11.7072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2981 0.2593 0.0884 0.0482 0.0037 0.0023 0.0000 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 0.1005 0.3524 ( 5752 PWs) bands (ev): -34.1093 -34.1093 -33.8489 -33.8489 -15.9453 -15.9313 -15.5026 -15.4656 -15.3303 -15.2495 -15.2096 -15.1715 -15.1340 -15.0552 -14.9540 -14.9037 -14.7020 -14.6869 -14.4430 -14.4380 -13.1287 -13.1177 -13.0733 -13.0615 -12.9714 -12.9615 -12.7841 -12.7814 -12.7337 -12.7273 -12.6831 -12.6791 -3.7887 -3.7870 -1.5830 -1.5810 -0.7941 -0.7489 -0.6432 -0.6056 -0.5629 -0.5380 -0.2577 -0.2538 -0.1030 -0.0949 0.0074 0.0163 1.3299 1.3340 1.5114 1.5145 1.7757 1.7806 1.9312 1.9422 2.0579 2.0618 2.1690 2.1766 2.5114 2.5186 2.7287 2.7319 3.0012 3.0054 3.0587 3.0628 3.2316 3.2393 3.2905 3.2928 3.4474 3.4505 3.5891 3.5992 3.6419 3.6499 3.7075 3.7157 9.7417 9.7430 10.9118 10.9148 11.2157 11.2235 11.4037 11.4320 11.4915 11.5111 11.6591 11.6637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8780 0.7749 0.1295 0.0763 0.0012 0.0007 0.0000 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 0.1005 0.5874 ( 5748 PWs) bands (ev): -34.1092 -34.1092 -33.8490 -33.8490 -15.9681 -15.9473 -15.5220 -15.4776 -15.3505 -15.2817 -15.2168 -15.1632 -15.1198 -15.0243 -14.9620 -14.9036 -14.6296 -14.6005 -14.4197 -14.4140 -13.1376 -13.1294 -13.0394 -13.0289 -13.0039 -12.9910 -12.8134 -12.8108 -12.7872 -12.7855 -12.6719 -12.6686 -3.7118 -3.7090 -1.5476 -1.5453 -0.7347 -0.6711 -0.6026 -0.5508 -0.4502 -0.4207 -0.3192 -0.3031 -0.1923 -0.1890 -0.1069 -0.0972 1.5233 1.5253 1.6136 1.6167 1.7184 1.7219 1.8236 1.8275 2.0800 2.0851 2.1977 2.2044 2.3175 2.3265 2.5585 2.5699 3.0179 3.0228 3.0810 3.0849 3.2281 3.2300 3.2621 3.2651 3.4071 3.4089 3.5665 3.5711 3.6452 3.6523 3.7103 3.7182 10.0350 10.0378 10.9562 10.9577 11.1236 11.1401 11.3335 11.3430 11.4768 11.4883 11.6170 11.6242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9743 0.9643 0.1048 0.0649 0.0010 0.0005 0.0000 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 0.3244 0.2350 ( 5747 PWs) bands (ev): -34.1093 -34.1093 -33.8489 -33.8489 -16.0852 -16.0776 -15.5074 -15.4434 -15.3600 -15.2714 -15.2020 -15.1320 -15.0834 -15.0259 -14.9025 -14.8812 -14.6029 -14.5660 -14.2788 -14.2610 -13.3283 -13.3221 -13.0308 -13.0285 -12.9912 -12.9840 -12.8234 -12.8199 -12.7245 -12.7194 -12.7033 -12.6981 -3.8255 -3.8238 -1.6424 -1.6391 -0.8215 -0.8092 -0.5653 -0.5249 -0.4861 -0.4553 -0.2516 -0.2468 -0.0818 -0.0654 0.0182 0.0380 1.3328 1.3364 1.5824 1.5854 1.7930 1.8046 1.9640 1.9729 2.0553 2.0584 2.2342 2.2440 2.4536 2.4631 2.8139 2.8192 2.8361 2.8418 2.9270 2.9290 3.2334 3.2433 3.2964 3.3081 3.4239 3.4301 3.6102 3.6181 3.6525 3.6579 3.7035 3.7098 9.6470 9.6481 10.9191 10.9226 11.2588 11.2724 11.4027 11.4281 11.6028 11.6263 11.6491 11.6558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6048 0.4616 0.0640 0.0438 0.0016 0.0010 0.0000 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 0.3244 0.4699 ( 5745 PWs) bands (ev): -34.1092 -34.1092 -33.8490 -33.8490 -16.1228 -16.1057 -15.5637 -15.4861 -15.3727 -15.2252 -15.1810 -15.1119 -15.0607 -15.0153 -14.9457 -14.8913 -14.4978 -14.4442 -14.2277 -14.2140 -13.2461 -13.2278 -13.1027 -13.0912 -13.0284 -13.0212 -12.8128 -12.8108 -12.7928 -12.7890 -12.7711 -12.7656 -3.7089 -3.7044 -1.5799 -1.5775 -0.7320 -0.7008 -0.6336 -0.5924 -0.3939 -0.3430 -0.2512 -0.2434 -0.1610 -0.1551 -0.0253 -0.0046 1.4838 1.4872 1.5744 1.5792 1.6494 1.6546 1.7339 1.7354 2.1101 2.1183 2.2499 2.2543 2.3470 2.3536 2.5599 2.5677 3.0245 3.0286 3.0756 3.0779 3.2199 3.2244 3.2558 3.2620 3.3886 3.3916 3.5808 3.5892 3.6565 3.6630 3.6822 3.6873 10.0294 10.0336 11.0175 11.0277 11.1439 11.1616 11.2798 11.2895 11.3797 11.4028 11.6479 11.6543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9299 0.8774 0.0483 0.0305 0.0077 0.0053 0.0000 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 0.3244-0.0000 ( 5773 PWs) bands (ev): -34.1094 -34.1094 -33.8489 -33.8489 -16.0578 -16.0578 -15.4558 -15.4558 -15.3144 -15.3144 -15.1915 -15.1915 -15.0474 -15.0474 -14.8796 -14.8796 -14.6540 -14.6540 -14.3030 -14.3030 -13.3523 -13.3523 -12.9969 -12.9969 -12.9780 -12.9779 -12.8505 -12.8505 -12.6728 -12.6728 -12.6511 -12.6511 -3.8942 -3.8942 -1.6747 -1.6747 -0.8813 -0.8813 -0.5487 -0.5487 -0.5060 -0.5060 -0.1746 -0.1746 -0.0234 -0.0234 -0.0013 -0.0013 1.2436 1.2436 1.5720 1.5720 2.0286 2.0286 2.0482 2.0482 2.0744 2.0744 2.2508 2.2508 2.4646 2.4646 2.7398 2.7398 2.7489 2.7489 2.9861 2.9861 3.3176 3.3176 3.3334 3.3334 3.3800 3.3800 3.6453 3.6453 3.6564 3.6564 3.6813 3.6813 9.4347 9.4347 10.8996 10.8996 11.4365 11.4366 11.4640 11.4644 11.5292 11.5293 11.6820 11.6824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1039 0.1039 0.0487 0.0487 0.0082 0.0082 0.0000 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 0.5482 0.3524 ( 5757 PWs) bands (ev): -34.1092 -34.1092 -33.8490 -33.8490 -16.1033 -16.0921 -15.5321 -15.4669 -15.3677 -15.2616 -15.1901 -15.1307 -15.0612 -14.9980 -14.9378 -14.8924 -14.5493 -14.5138 -14.2378 -14.2297 -13.3036 -13.2933 -13.0826 -13.0782 -12.9687 -12.9605 -12.8039 -12.8027 -12.7908 -12.7882 -12.7333 -12.7280 -3.7581 -3.7554 -1.5803 -1.5790 -0.7915 -0.7567 -0.5566 -0.5181 -0.3658 -0.3260 -0.2710 -0.2678 -0.1411 -0.1358 -0.0367 -0.0183 1.4806 1.4833 1.5865 1.5906 1.6632 1.6669 1.8575 1.8594 2.0595 2.0626 2.2580 2.2637 2.3083 2.3101 2.7004 2.7049 2.8989 2.9016 3.0150 3.0159 3.1978 3.2013 3.2903 3.2930 3.3865 3.3895 3.5848 3.5930 3.6332 3.6434 3.7029 3.7095 9.8738 9.8761 11.0038 11.0062 11.1105 11.1261 11.3534 11.3676 11.5242 11.5336 11.6876 11.6947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9083 0.8437 0.2203 0.1175 0.0017 0.0010 0.0000 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 0.5482 0.5874 ( 5745 PWs) bands (ev): -34.1092 -34.1092 -33.8490 -33.8490 -16.1228 -16.1057 -15.5637 -15.4861 -15.3727 -15.2252 -15.1810 -15.1119 -15.0607 -15.0153 -14.9457 -14.8913 -14.4978 -14.4442 -14.2277 -14.2140 -13.2461 -13.2278 -13.1027 -13.0912 -13.0284 -13.0212 -12.8128 -12.8108 -12.7928 -12.7890 -12.7711 -12.7656 -3.7089 -3.7044 -1.5799 -1.5775 -0.7320 -0.7008 -0.6336 -0.5924 -0.3939 -0.3430 -0.2512 -0.2434 -0.1610 -0.1551 -0.0253 -0.0046 1.4838 1.4872 1.5744 1.5792 1.6494 1.6546 1.7339 1.7354 2.1101 2.1183 2.2499 2.2543 2.3470 2.3536 2.5599 2.5677 3.0245 3.0286 3.0756 3.0779 3.2199 3.2244 3.2558 3.2620 3.3886 3.3916 3.5808 3.5892 3.6565 3.6630 3.6822 3.6873 10.0294 10.0336 11.0176 11.0277 11.1440 11.1616 11.2798 11.2895 11.3797 11.4028 11.6487 11.6543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9299 0.8773 0.0483 0.0305 0.0077 0.0053 0.0000 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 0.5482-0.1175 ( 5755 PWs) bands (ev): -34.1093 -34.1093 -33.8489 -33.8489 -16.0678 -16.0661 -15.4824 -15.4383 -15.3503 -15.3117 -15.2154 -15.1769 -15.0345 -15.0008 -14.9042 -14.8982 -14.6355 -14.6168 -14.2578 -14.2511 -13.3834 -13.3793 -13.0001 -12.9964 -12.9586 -12.9541 -12.8288 -12.8274 -12.7256 -12.7193 -12.6901 -12.6834 -3.8348 -3.8344 -1.5857 -1.5848 -0.8423 -0.8252 -0.4378 -0.4292 -0.3263 -0.3134 -0.2416 -0.2378 -0.1500 -0.1484 -0.0970 -0.0845 1.5268 1.5282 1.5870 1.5896 1.7951 1.7979 1.8945 1.9018 2.0094 2.0116 2.2334 2.2381 2.4592 2.4610 2.7101 2.7125 2.8096 2.8125 2.8503 2.8533 3.2593 3.2625 3.3028 3.3073 3.3452 3.3475 3.5895 3.5965 3.6240 3.6294 3.6802 3.6865 9.6482 9.6489 10.9639 10.9680 11.2568 11.2596 11.4304 11.4366 11.6232 11.6308 11.6737 11.6900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8747 0.8069 0.3575 0.2716 0.0088 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472-0.1175 ( 5752 PWs) bands (ev): -34.1093 -34.1093 -33.8489 -33.8489 -15.9453 -15.9313 -15.5026 -15.4656 -15.3303 -15.2495 -15.2096 -15.1715 -15.1340 -15.0552 -14.9540 -14.9037 -14.7020 -14.6869 -14.4430 -14.4380 -13.1287 -13.1176 -13.0733 -13.0615 -12.9714 -12.9615 -12.7841 -12.7814 -12.7337 -12.7273 -12.6831 -12.6791 -3.7887 -3.7870 -1.5830 -1.5810 -0.7941 -0.7489 -0.6431 -0.6056 -0.5629 -0.5380 -0.2577 -0.2538 -0.1030 -0.0949 0.0074 0.0163 1.3299 1.3340 1.5114 1.5145 1.7757 1.7806 1.9312 1.9422 2.0579 2.0618 2.1690 2.1766 2.5114 2.5186 2.7287 2.7319 3.0012 3.0054 3.0587 3.0628 3.2316 3.2393 3.2905 3.2928 3.4474 3.4505 3.5891 3.5992 3.6419 3.6499 3.7075 3.7157 9.7417 9.7430 10.9118 10.9148 11.2157 11.2235 11.4037 11.4319 11.4917 11.5109 11.6580 11.6657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8779 0.7748 0.1295 0.0763 0.0012 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472 0.3524 ( 5748 PWs) bands (ev): -34.1093 -34.1093 -33.8490 -33.8490 -15.9244 -15.9215 -15.4820 -15.4590 -15.3078 -15.2879 -15.2130 -15.1692 -15.0866 -15.0717 -14.9553 -14.9291 -14.7468 -14.7390 -14.4486 -14.4442 -13.1613 -13.1554 -13.0362 -13.0330 -12.9187 -12.9125 -12.7915 -12.7900 -12.7339 -12.7269 -12.6967 -12.6837 -3.7932 -3.7925 -1.5652 -1.5650 -0.7921 -0.7448 -0.5498 -0.5238 -0.4306 -0.3991 -0.3174 -0.3126 -0.1326 -0.1227 0.0120 0.0195 1.4397 1.4440 1.5630 1.5674 1.7249 1.7272 1.8379 1.8464 2.0612 2.0639 2.1939 2.1994 2.4212 2.4322 2.7101 2.7213 2.8805 2.8838 3.0789 3.0821 3.2243 3.2246 3.2992 3.3065 3.3722 3.3780 3.5340 3.5428 3.6465 3.6510 3.6821 3.6886 9.7621 9.7637 10.9929 10.9964 11.1374 11.1449 11.3467 11.3651 11.5862 11.6018 11.7657 11.7807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9954 0.0961 0.0710 0.0077 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472-0.5874 ( 5758 PWs) bands (ev): -34.1092 -34.1092 -33.8490 -33.8490 -15.9160 -15.9061 -15.4821 -15.4289 -15.3679 -15.2595 -15.2156 -15.1416 -15.0976 -15.0653 -14.9804 -14.9187 -14.7882 -14.7451 -14.4581 -14.4521 -13.1930 -13.1880 -12.9692 -12.9578 -12.9366 -12.9261 -12.7746 -12.7704 -12.7509 -12.7471 -12.6974 -12.6922 -3.7956 -3.7943 -1.5588 -1.5575 -0.7942 -0.7463 -0.5037 -0.4795 -0.4014 -0.3678 -0.2450 -0.2365 -0.1073 -0.0927 -0.0654 -0.0517 1.4935 1.4950 1.5999 1.6026 1.7166 1.7203 1.8127 1.8167 1.9423 1.9450 2.2353 2.2386 2.4203 2.4306 2.7084 2.7223 2.9012 2.9058 2.9883 2.9915 3.2333 3.2364 3.2704 3.2755 3.3364 3.3412 3.5217 3.5302 3.6019 3.6075 3.6814 3.6896 9.7800 9.7811 10.9951 10.9980 11.1669 11.1735 11.4275 11.4520 11.5698 11.5756 11.7271 11.7358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9982 0.7379 0.6515 0.0081 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1233 0.0000 ( 5779 PWs) bands (ev): -34.1094 -34.1094 -33.8489 -33.8489 -15.6826 -15.6818 -15.5865 -15.5630 -15.3800 -15.2833 -15.2185 -15.1823 -15.1624 -15.0848 -14.9393 -14.8922 -14.8054 -14.7959 -14.6321 -14.6313 -13.0840 -13.0710 -13.0261 -13.0212 -12.9604 -12.9511 -12.7289 -12.7226 -12.7048 -12.7003 -12.6261 -12.6192 -3.8897 -3.8896 -1.5756 -1.5756 -0.8500 -0.8163 -0.7856 -0.7516 -0.7330 -0.7234 -0.0588 -0.0479 -0.0325 -0.0255 0.0536 0.0701 1.1476 1.1507 1.2911 1.2931 1.9107 1.9122 1.9731 1.9876 2.0213 2.0379 2.0948 2.1004 2.7284 2.7330 3.0159 3.0222 3.0535 3.0585 3.1479 3.1591 3.2834 3.2968 3.3373 3.3496 3.4562 3.4576 3.5959 3.6021 3.6309 3.6410 3.7026 3.7102 9.3436 9.3437 10.8403 10.8439 11.3713 11.3754 11.4714 11.4867 11.5601 11.5810 11.6784 11.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8139 0.7353 0.2510 0.1369 0.0017 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1233 0.2350 ( 5753 PWs) bands (ev): -34.1093 -34.1093 -33.8489 -33.8489 -15.7108 -15.7040 -15.5750 -15.5584 -15.3662 -15.2931 -15.2322 -15.1975 -15.1208 -15.1100 -14.9246 -14.9063 -14.7788 -14.7751 -14.6155 -14.6082 -13.1021 -13.0961 -13.0158 -13.0044 -12.9329 -12.9310 -12.7631 -12.7617 -12.7093 -12.7067 -12.6358 -12.6284 -3.8431 -3.8426 -1.5670 -1.5661 -0.7891 -0.7503 -0.7171 -0.6977 -0.6587 -0.6383 -0.2425 -0.2330 -0.0595 -0.0495 0.0914 0.1073 1.2489 1.2520 1.3674 1.3699 1.7819 1.7846 1.9637 1.9731 2.1157 2.1229 2.1338 2.1386 2.6183 2.6289 2.8045 2.8154 3.0281 3.0312 3.1677 3.1717 3.2516 3.2610 3.3382 3.3422 3.4281 3.4348 3.5240 3.5334 3.6724 3.6847 3.6959 3.7051 9.5346 9.5346 10.8966 10.8991 11.2496 11.2605 11.4033 11.4201 11.5977 11.6061 11.6754 11.6997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9977 0.0156 0.0064 0.0028 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1233 0.4699 ( 5750 PWs) bands (ev): -34.1092 -34.1092 -33.8490 -33.8490 -15.7338 -15.7128 -15.6029 -15.5658 -15.3819 -15.2807 -15.2341 -15.1770 -15.1638 -15.0699 -14.9322 -14.8969 -14.7606 -14.7063 -14.6016 -14.5844 -13.1045 -13.1002 -13.0024 -12.9934 -12.9217 -12.9092 -12.8014 -12.8004 -12.7561 -12.7517 -12.6320 -12.6297 -3.7629 -3.7620 -1.5610 -1.5587 -0.7640 -0.6970 -0.5984 -0.5788 -0.4668 -0.4109 -0.3037 -0.2992 -0.1492 -0.1391 -0.0587 -0.0541 1.4841 1.4858 1.5439 1.5470 1.7075 1.7102 1.8206 1.8248 2.0636 2.0721 2.2871 2.2943 2.3864 2.4014 2.5822 2.5983 3.0419 3.0486 3.0874 3.0992 3.2048 3.2092 3.2670 3.2739 3.3797 3.3852 3.5280 3.5382 3.6290 3.6323 3.7099 3.7185 9.8702 9.8712 10.9592 10.9600 11.1353 11.1430 11.4380 11.4525 11.4617 11.4676 11.7474 11.7505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9967 0.2768 0.2316 0.0010 0.0005 0.0000 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 0.2010 0.2350 ( 5753 PWs) bands (ev): -34.1093 -34.1093 -33.8489 -33.8489 -16.0888 -16.0875 -15.5006 -15.4856 -15.3187 -15.3049 -15.1712 -15.1546 -15.0467 -15.0254 -14.9070 -14.8958 -14.5837 -14.5654 -14.2601 -14.2472 -13.2910 -13.2885 -13.0938 -13.0905 -12.9596 -12.9573 -12.8134 -12.8108 -12.7758 -12.7717 -12.6896 -12.6861 -3.7995 -3.7994 -1.6187 -1.6161 -0.8033 -0.7918 -0.5426 -0.5303 -0.4246 -0.4113 -0.2700 -0.2677 -0.0951 -0.0923 -0.0095 -0.0004 1.3952 1.4004 1.5511 1.5536 1.8459 1.8604 1.9187 1.9212 2.0399 2.0433 2.1459 2.1593 2.4406 2.4492 2.7062 2.7077 2.8688 2.8722 3.0141 3.0172 3.2275 3.2304 3.2758 3.2765 3.4239 3.4290 3.6263 3.6328 3.6422 3.6490 3.6935 3.6967 9.7284 9.7289 10.9583 10.9636 11.1290 11.1388 11.4076 11.4093 11.5988 11.6071 11.7084 11.7184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3197 0.2245 0.1275 0.0814 0.0033 0.0026 0.0000 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 0.2010 0.4699 ( 5757 PWs) bands (ev): -34.1092 -34.1092 -33.8490 -33.8490 -16.1033 -16.0921 -15.5321 -15.4669 -15.3677 -15.2616 -15.1901 -15.1307 -15.0613 -14.9980 -14.9378 -14.8924 -14.5493 -14.5138 -14.2378 -14.2297 -13.3036 -13.2934 -13.0826 -13.0782 -12.9687 -12.9605 -12.8039 -12.8027 -12.7908 -12.7882 -12.7333 -12.7279 -3.7581 -3.7554 -1.5803 -1.5790 -0.7915 -0.7567 -0.5567 -0.5181 -0.3658 -0.3260 -0.2710 -0.2678 -0.1411 -0.1358 -0.0367 -0.0183 1.4805 1.4833 1.5865 1.5906 1.6632 1.6669 1.8575 1.8594 2.0594 2.0626 2.2580 2.2637 2.3083 2.3101 2.7004 2.7049 2.8989 2.9016 3.0150 3.0159 3.1978 3.2013 3.2903 3.2930 3.3865 3.3895 3.5848 3.5930 3.6332 3.6434 3.7029 3.7095 9.8738 9.8761 11.0038 11.0062 11.1105 11.1261 11.3534 11.3675 11.5242 11.5335 11.6873 11.6946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9083 0.8438 0.2203 0.1175 0.0017 0.0010 0.0000 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 0.2010-0.0000 ( 5747 PWs) bands (ev): -34.1093 -34.1093 -33.8489 -33.8489 -16.0852 -16.0776 -15.5074 -15.4434 -15.3600 -15.2714 -15.2020 -15.1320 -15.0834 -15.0259 -14.9025 -14.8812 -14.6029 -14.5660 -14.2788 -14.2610 -13.3283 -13.3221 -13.0308 -13.0285 -12.9912 -12.9840 -12.8234 -12.8199 -12.7245 -12.7194 -12.7033 -12.6981 -3.8255 -3.8238 -1.6424 -1.6391 -0.8215 -0.8092 -0.5653 -0.5249 -0.4861 -0.4553 -0.2516 -0.2468 -0.0818 -0.0654 0.0182 0.0380 1.3328 1.3364 1.5824 1.5854 1.7930 1.8046 1.9640 1.9729 2.0553 2.0584 2.2342 2.2440 2.4536 2.4631 2.8139 2.8193 2.8361 2.8418 2.9269 2.9290 3.2334 3.2433 3.2964 3.3081 3.4239 3.4301 3.6102 3.6181 3.6525 3.6579 3.7035 3.7098 9.6470 9.6481 10.9191 10.9226 11.2588 11.2724 11.4025 11.4280 11.6026 11.6259 11.6491 11.6556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6048 0.4616 0.0641 0.0438 0.0016 0.0010 0.0000 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 0.4249 0.3524 ( 5757 PWs) bands (ev): -34.1092 -34.1092 -33.8490 -33.8490 -16.1034 -16.0922 -15.5311 -15.4675 -15.3668 -15.2615 -15.1933 -15.1275 -15.0631 -14.9972 -14.9362 -14.8945 -14.5508 -14.5119 -14.2393 -14.2283 -13.3081 -13.2968 -13.0656 -13.0573 -12.9833 -12.9809 -12.8126 -12.8113 -12.7767 -12.7743 -12.7355 -12.7316 -3.7584 -3.7556 -1.5798 -1.5785 -0.7695 -0.7470 -0.5865 -0.5507 -0.3743 -0.3238 -0.2239 -0.2176 -0.1652 -0.1605 -0.0433 -0.0248 1.4887 1.4923 1.5741 1.5774 1.6684 1.6776 1.8377 1.8394 2.0842 2.0917 2.2263 2.2337 2.3278 2.3359 2.7045 2.7104 2.8787 2.8816 3.0263 3.0295 3.2078 3.2145 3.2789 3.2888 3.3788 3.3804 3.5954 3.6045 3.6327 3.6431 3.6983 3.7050 9.8705 9.8728 10.9802 10.9901 11.1277 11.1332 11.3928 11.4140 11.4961 11.5042 11.6513 11.6584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8196 0.6987 0.2261 0.1200 0.0023 0.0014 0.0000 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 0.4249 0.5874 ( 5745 PWs) bands (ev): -34.1092 -34.1092 -33.8490 -33.8490 -16.1228 -16.1057 -15.5637 -15.4861 -15.3727 -15.2252 -15.1810 -15.1119 -15.0607 -15.0153 -14.9457 -14.8913 -14.4977 -14.4442 -14.2277 -14.2140 -13.2461 -13.2279 -13.1027 -13.0911 -13.0284 -13.0212 -12.8128 -12.8108 -12.7928 -12.7890 -12.7711 -12.7656 -3.7089 -3.7044 -1.5799 -1.5775 -0.7320 -0.7008 -0.6336 -0.5925 -0.3939 -0.3430 -0.2512 -0.2434 -0.1610 -0.1551 -0.0253 -0.0046 1.4838 1.4872 1.5744 1.5792 1.6494 1.6546 1.7339 1.7354 2.1101 2.1183 2.2499 2.2543 2.3470 2.3536 2.5599 2.5677 3.0245 3.0286 3.0756 3.0779 3.2199 3.2244 3.2558 3.2620 3.3886 3.3916 3.5808 3.5892 3.6565 3.6630 3.6822 3.6873 10.0294 10.0336 11.0175 11.0277 11.1439 11.1616 11.2798 11.2895 11.3797 11.4028 11.6480 11.6543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9299 0.8774 0.0483 0.0305 0.0077 0.0053 0.0000 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 0.4249-0.1175 ( 5755 PWs) bands (ev): -34.1093 -34.1093 -33.8489 -33.8489 -16.0678 -16.0661 -15.4824 -15.4383 -15.3503 -15.3117 -15.2154 -15.1769 -15.0345 -15.0008 -14.9042 -14.8982 -14.6355 -14.6168 -14.2578 -14.2511 -13.3834 -13.3793 -13.0001 -12.9964 -12.9586 -12.9541 -12.8288 -12.8274 -12.7256 -12.7193 -12.6901 -12.6834 -3.8348 -3.8344 -1.5857 -1.5848 -0.8424 -0.8252 -0.4378 -0.4292 -0.3263 -0.3133 -0.2416 -0.2378 -0.1500 -0.1484 -0.0970 -0.0845 1.5268 1.5282 1.5870 1.5896 1.7951 1.7979 1.8945 1.9018 2.0094 2.0116 2.2334 2.2381 2.4592 2.4610 2.7101 2.7126 2.8096 2.8125 2.8503 2.8533 3.2593 3.2625 3.3028 3.3073 3.3452 3.3475 3.5895 3.5965 3.6240 3.6294 3.6802 3.6865 9.6482 9.6489 10.9639 10.9680 11.2568 11.2596 11.4304 11.4366 11.6232 11.6308 11.6738 11.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8748 0.8069 0.3576 0.2717 0.0088 0.0056 0.0000 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 0.6487 0.4699 ( 5748 PWs) bands (ev): -34.1092 -34.1092 -33.8490 -33.8490 -15.9681 -15.9473 -15.5220 -15.4776 -15.3505 -15.2817 -15.2168 -15.1632 -15.1198 -15.0243 -14.9620 -14.9036 -14.6296 -14.6005 -14.4197 -14.4140 -13.1376 -13.1294 -13.0394 -13.0289 -13.0039 -12.9910 -12.8134 -12.8108 -12.7872 -12.7855 -12.6719 -12.6686 -3.7118 -3.7090 -1.5476 -1.5453 -0.7347 -0.6711 -0.6026 -0.5508 -0.4502 -0.4207 -0.3192 -0.3031 -0.1923 -0.1890 -0.1069 -0.0972 1.5233 1.5253 1.6136 1.6167 1.7183 1.7219 1.8235 1.8275 2.0800 2.0851 2.1976 2.2044 2.3175 2.3265 2.5585 2.5699 3.0179 3.0228 3.0809 3.0849 3.2281 3.2300 3.2621 3.2651 3.4071 3.4089 3.5665 3.5711 3.6452 3.6523 3.7103 3.7182 10.0350 10.0378 10.9561 10.9577 11.1236 11.1401 11.3335 11.3430 11.4768 11.4882 11.6172 11.6243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9743 0.9643 0.1049 0.0649 0.0010 0.0005 0.0000 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 0.6487 0.9399 ( 5758 PWs) bands (ev): -34.1092 -34.1092 -33.8490 -33.8490 -15.9160 -15.9061 -15.4821 -15.4289 -15.3679 -15.2595 -15.2156 -15.1416 -15.0976 -15.0653 -14.9804 -14.9187 -14.7882 -14.7451 -14.4581 -14.4521 -13.1930 -13.1880 -12.9692 -12.9578 -12.9366 -12.9261 -12.7746 -12.7704 -12.7509 -12.7471 -12.6974 -12.6922 -3.7956 -3.7943 -1.5588 -1.5575 -0.7942 -0.7463 -0.5037 -0.4795 -0.4014 -0.3678 -0.2450 -0.2365 -0.1073 -0.0927 -0.0654 -0.0517 1.4935 1.4951 1.5999 1.6026 1.7166 1.7203 1.8128 1.8167 1.9423 1.9450 2.2353 2.2386 2.4203 2.4306 2.7084 2.7223 2.9012 2.9058 2.9883 2.9915 3.2333 3.2363 3.2704 3.2755 3.3364 3.3413 3.5217 3.5302 3.6019 3.6075 3.6814 3.6896 9.7800 9.7811 10.9951 10.9980 11.1669 11.1735 11.4273 11.4519 11.5703 11.5754 11.7272 11.7360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9982 0.7379 0.6515 0.0081 0.0045 0.0000 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 0.6487-0.0000 ( 5768 PWs) bands (ev): -34.1092 -34.1092 -33.8490 -33.8490 -15.8755 -15.8755 -15.4383 -15.4383 -15.3367 -15.3367 -15.1473 -15.1473 -15.0455 -15.0454 -14.9627 -14.9627 -14.8898 -14.8898 -14.4798 -14.4798 -13.2077 -13.2077 -12.9245 -12.9245 -12.9177 -12.9177 -12.7410 -12.7410 -12.7190 -12.7190 -12.7147 -12.7147 -3.8452 -3.8452 -1.5696 -1.5696 -0.7877 -0.7877 -0.3885 -0.3885 -0.3431 -0.3431 -0.3127 -0.3127 -0.0396 -0.0396 -0.0143 -0.0143 1.4996 1.4996 1.6799 1.6799 1.7602 1.7602 1.7651 1.7651 1.7872 1.7872 2.2758 2.2758 2.4946 2.4946 2.7768 2.7768 2.8591 2.8591 2.8687 2.8687 3.2055 3.2055 3.3098 3.3098 3.3174 3.3174 3.5651 3.5651 3.5836 3.5836 3.5931 3.5931 9.6378 9.6378 11.0067 11.0067 11.2876 11.2876 11.5761 11.5761 11.6090 11.6090 11.6267 11.6267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9768 0.9768 0.9150 0.9150 0.8433 0.8433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2466 0.0000 ( 5738 PWs) bands (ev): -34.1093 -34.1093 -33.8490 -33.8490 -15.7612 -15.7607 -15.6016 -15.5890 -15.3695 -15.3244 -15.2289 -15.2160 -15.1094 -15.0620 -14.9174 -14.8889 -14.6661 -14.6628 -14.5623 -14.5616 -13.0973 -13.0934 -13.0474 -13.0430 -12.9492 -12.9423 -12.8062 -12.8046 -12.7706 -12.7670 -12.6113 -12.6083 -3.7305 -3.7304 -1.5368 -1.5367 -0.7357 -0.7187 -0.6168 -0.5802 -0.5476 -0.5089 -0.3322 -0.3189 -0.2235 -0.2210 -0.0822 -0.0726 1.4345 1.4363 1.5705 1.5717 1.7464 1.7479 1.9525 1.9543 2.1187 2.1323 2.1690 2.1816 2.3741 2.3805 2.6094 2.6222 2.9964 3.0013 3.0863 3.0874 3.2439 3.2453 3.3117 3.3142 3.4408 3.4420 3.5720 3.5780 3.6639 3.6717 3.7210 3.7266 9.9470 9.9473 10.8900 10.8909 11.1718 11.1773 11.3331 11.3438 11.5666 11.5812 11.6266 11.6338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9620 0.9424 0.0287 0.0163 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2466 0.2350 ( 5750 PWs) bands (ev): -34.1092 -34.1092 -33.8490 -33.8490 -15.7349 -15.7157 -15.6032 -15.5621 -15.3766 -15.2766 -15.2289 -15.1912 -15.1617 -15.0683 -14.9386 -14.9021 -14.7564 -14.7018 -14.6038 -14.5831 -13.1088 -13.1058 -12.9935 -12.9860 -12.9139 -12.9119 -12.7976 -12.7929 -12.7695 -12.7679 -12.6307 -12.6237 -3.7637 -3.7628 -1.5580 -1.5559 -0.7434 -0.6755 -0.6107 -0.5641 -0.4480 -0.4047 -0.3725 -0.3684 -0.1439 -0.1389 -0.0318 -0.0189 1.4742 1.4759 1.5289 1.5302 1.6819 1.6834 1.9031 1.9121 2.1066 2.1088 2.2118 2.2189 2.3095 2.3265 2.6996 2.7195 2.9322 2.9371 3.1353 3.1405 3.2034 3.2058 3.3343 3.3428 3.3650 3.3710 3.4936 3.5016 3.6343 3.6431 3.7113 3.7203 9.8615 9.8638 10.9601 10.9626 11.1835 11.1876 11.2651 11.2829 11.5792 11.5887 11.7190 11.7243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.2069 0.1198 0.0009 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2466 0.4699 ( 5770 PWs) bands (ev): -34.1092 -34.1092 -33.8490 -33.8490 -15.6503 -15.6340 -15.5679 -15.5650 -15.3533 -15.3056 -15.2724 -15.2252 -15.1211 -15.0583 -14.9331 -14.9072 -14.8570 -14.8158 -14.6728 -14.6553 -13.0989 -13.0957 -12.9254 -12.9217 -12.8921 -12.8856 -12.7714 -12.7707 -12.7482 -12.7456 -12.6692 -12.6640 -3.8138 -3.8131 -1.5949 -1.5929 -0.7506 -0.7075 -0.4938 -0.4697 -0.4302 -0.4155 -0.2489 -0.2461 -0.0758 -0.0652 0.0612 0.0655 1.4506 1.4527 1.6056 1.6066 1.6393 1.6418 1.7284 1.7318 1.9804 1.9814 2.2640 2.2677 2.3988 2.4090 2.7307 2.7420 2.9701 2.9760 3.0304 3.0379 3.2353 3.2374 3.2537 3.2580 3.2854 3.2882 3.4879 3.4982 3.5964 3.6039 3.6242 3.6341 9.7356 9.7371 11.0152 11.0194 11.1867 11.1923 11.4506 11.4783 11.6600 11.6690 11.7403 11.7465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.8078 0.7091 0.3538 0.2090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0228 0.1175 ( 5752 PWs) bands (ev): -34.1093 -34.1093 -33.8489 -33.8489 -15.9458 -15.9314 -15.5011 -15.4666 -15.3249 -15.2470 -15.2186 -15.1695 -15.1309 -15.0590 -14.9519 -14.9074 -14.7045 -14.6838 -14.4448 -14.4355 -13.1191 -13.1105 -13.0858 -13.0805 -12.9581 -12.9506 -12.7792 -12.7739 -12.7530 -12.7455 -12.6772 -12.6689 -3.7893 -3.7876 -1.5813 -1.5790 -0.7509 -0.7383 -0.6660 -0.6497 -0.5440 -0.5352 -0.2739 -0.2638 -0.1025 -0.0927 0.0073 0.0282 1.3346 1.3393 1.5033 1.5070 1.7771 1.7827 1.9220 1.9308 2.0372 2.0486 2.2099 2.2189 2.4824 2.4899 2.7555 2.7660 2.9405 2.9446 3.1021 3.1041 3.2376 3.2450 3.3011 3.3140 3.4287 3.4345 3.5826 3.5864 3.6711 3.6761 3.6939 3.6957 9.7342 9.7354 10.9231 10.9258 11.1907 11.1990 11.3627 11.3682 11.5254 11.5408 11.7139 11.7259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9207 0.8981 0.0172 0.0119 0.0032 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0228 0.3524 ( 5748 PWs) bands (ev): -34.1093 -34.1093 -33.8490 -33.8490 -15.9244 -15.9215 -15.4820 -15.4590 -15.3078 -15.2879 -15.2130 -15.1692 -15.0866 -15.0717 -14.9553 -14.9291 -14.7468 -14.7390 -14.4486 -14.4442 -13.1613 -13.1554 -13.0362 -13.0330 -12.9187 -12.9126 -12.7915 -12.7900 -12.7339 -12.7269 -12.6967 -12.6837 -3.7932 -3.7925 -1.5652 -1.5650 -0.7921 -0.7448 -0.5498 -0.5238 -0.4306 -0.3991 -0.3174 -0.3126 -0.1326 -0.1227 0.0120 0.0195 1.4397 1.4440 1.5630 1.5674 1.7249 1.7272 1.8379 1.8464 2.0612 2.0639 2.1939 2.1994 2.4211 2.4322 2.7101 2.7213 2.8805 2.8839 3.0789 3.0821 3.2243 3.2246 3.2992 3.3064 3.3721 3.3780 3.5340 3.5428 3.6465 3.6510 3.6821 3.6886 9.7621 9.7637 10.9929 10.9964 11.1375 11.1449 11.3470 11.3652 11.5866 11.6022 11.7703 11.7830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9954 0.0961 0.0710 0.0077 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0228 0.5874 ( 5758 PWs) bands (ev): -34.1092 -34.1092 -33.8490 -33.8490 -15.9160 -15.9061 -15.4821 -15.4289 -15.3679 -15.2595 -15.2156 -15.1416 -15.0976 -15.0653 -14.9804 -14.9187 -14.7882 -14.7451 -14.4581 -14.4521 -13.1930 -13.1880 -12.9692 -12.9578 -12.9366 -12.9261 -12.7746 -12.7704 -12.7509 -12.7471 -12.6973 -12.6922 -3.7956 -3.7943 -1.5588 -1.5575 -0.7942 -0.7463 -0.5037 -0.4795 -0.4014 -0.3678 -0.2450 -0.2365 -0.1073 -0.0927 -0.0654 -0.0517 1.4935 1.4951 1.5998 1.6026 1.7166 1.7203 1.8127 1.8167 1.9423 1.9450 2.2353 2.2386 2.4203 2.4306 2.7084 2.7223 2.9012 2.9058 2.9883 2.9915 3.2333 3.2363 3.2704 3.2755 3.3364 3.3412 3.5217 3.5302 3.6019 3.6075 3.6814 3.6896 9.7800 9.7811 10.9951 10.9980 11.1669 11.1735 11.4272 11.4517 11.5693 11.5753 11.7269 11.7358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9982 0.7378 0.6514 0.0081 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2238 0.1175 ( 5738 PWs) bands (ev): -34.1094 -34.1094 -33.8488 -33.8488 -15.9038 -15.9007 -15.4698 -15.4488 -15.2744 -15.2625 -15.1811 -15.1597 -15.1129 -15.0971 -14.9472 -14.9451 -14.8266 -14.8106 -14.4850 -14.4790 -13.1574 -13.1509 -13.0234 -13.0142 -12.9734 -12.9715 -12.7308 -12.7214 -12.6968 -12.6843 -12.6660 -12.6599 -3.9070 -3.9070 -1.6370 -1.6355 -0.8683 -0.8575 -0.7258 -0.7146 -0.6829 -0.6744 -0.0889 -0.0810 0.0271 0.0411 0.0693 0.0826 1.1298 1.1329 1.3683 1.3705 1.8958 1.9038 2.0131 2.0198 2.0552 2.0653 2.1496 2.1532 2.6989 2.7035 2.9036 2.9072 2.9863 2.9900 3.1061 3.1103 3.3025 3.3124 3.3291 3.3360 3.4641 3.4666 3.6276 3.6303 3.6477 3.6566 3.6923 3.6988 9.3149 9.3151 10.8523 10.8553 11.3752 11.3847 11.5028 11.5051 11.6100 11.6239 11.6964 11.7080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2980 0.2593 0.0883 0.0482 0.0037 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2238 0.3524 ( 5752 PWs) bands (ev): -34.1093 -34.1093 -33.8489 -33.8489 -15.9453 -15.9313 -15.5026 -15.4656 -15.3303 -15.2495 -15.2096 -15.1715 -15.1340 -15.0552 -14.9540 -14.9037 -14.7020 -14.6869 -14.4430 -14.4380 -13.1287 -13.1177 -13.0733 -13.0615 -12.9714 -12.9614 -12.7841 -12.7814 -12.7337 -12.7273 -12.6831 -12.6791 -3.7887 -3.7870 -1.5830 -1.5810 -0.7941 -0.7489 -0.6432 -0.6056 -0.5629 -0.5380 -0.2577 -0.2538 -0.1030 -0.0949 0.0074 0.0163 1.3299 1.3340 1.5114 1.5145 1.7757 1.7806 1.9312 1.9422 2.0579 2.0618 2.1690 2.1766 2.5114 2.5186 2.7287 2.7319 3.0012 3.0054 3.0587 3.0628 3.2316 3.2393 3.2905 3.2928 3.4474 3.4505 3.5891 3.5992 3.6419 3.6499 3.7075 3.7157 9.7417 9.7430 10.9118 10.9148 11.2155 11.2235 11.4034 11.4318 11.4914 11.5108 11.6577 11.6636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8779 0.7748 0.1295 0.0763 0.0012 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4477 0.2350 ( 5753 PWs) bands (ev): -34.1093 -34.1093 -33.8489 -33.8489 -16.0888 -16.0875 -15.5006 -15.4856 -15.3187 -15.3049 -15.1712 -15.1546 -15.0467 -15.0254 -14.9070 -14.8958 -14.5837 -14.5654 -14.2601 -14.2472 -13.2910 -13.2885 -13.0938 -13.0905 -12.9596 -12.9573 -12.8134 -12.8108 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1.0000 1.0000 1.0000 0.3197 0.2244 0.1274 0.0814 0.0033 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4477 0.4699 ( 5757 PWs) bands (ev): -34.1092 -34.1092 -33.8490 -33.8490 -16.1033 -16.0921 -15.5321 -15.4669 -15.3677 -15.2616 -15.1901 -15.1307 -15.0612 -14.9980 -14.9378 -14.8924 -14.5493 -14.5138 -14.2378 -14.2297 -13.3036 -13.2934 -13.0826 -13.0782 -12.9687 -12.9605 -12.8039 -12.8028 -12.7908 -12.7882 -12.7333 -12.7279 -3.7581 -3.7554 -1.5803 -1.5790 -0.7915 -0.7566 -0.5567 -0.5181 -0.3658 -0.3260 -0.2710 -0.2678 -0.1411 -0.1358 -0.0367 -0.0183 1.4806 1.4833 1.5865 1.5906 1.6632 1.6669 1.8575 1.8594 2.0595 2.0626 2.2580 2.2637 2.3083 2.3101 2.7004 2.7049 2.8989 2.9016 3.0150 3.0159 3.1978 3.2013 3.2903 3.2930 3.3865 3.3895 3.5848 3.5930 3.6332 3.6434 3.7029 3.7095 9.8738 9.8761 11.0038 11.0062 11.1105 11.1261 11.3534 11.3675 11.5242 11.5335 11.6873 11.6945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9083 0.8437 0.2204 0.1176 0.0017 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1005 0.1175 ( 5738 PWs) bands (ev): -34.1094 -34.1094 -33.8488 -33.8488 -15.9038 -15.9007 -15.4698 -15.4488 -15.2744 -15.2625 -15.1811 -15.1597 -15.1129 -15.0971 -14.9472 -14.9452 -14.8266 -14.8106 -14.4850 -14.4790 -13.1574 -13.1509 -13.0234 -13.0142 -12.9734 -12.9715 -12.7308 -12.7214 -12.6968 -12.6843 -12.6660 -12.6599 -3.9070 -3.9070 -1.6370 -1.6355 -0.8683 -0.8575 -0.7258 -0.7146 -0.6829 -0.6744 -0.0889 -0.0810 0.0271 0.0411 0.0693 0.0826 1.1298 1.1329 1.3683 1.3705 1.8958 1.9038 2.0131 2.0197 2.0552 2.0653 2.1496 2.1532 2.6989 2.7035 2.9036 2.9072 2.9863 2.9900 3.1061 3.1103 3.3025 3.3124 3.3291 3.3360 3.4641 3.4666 3.6276 3.6303 3.6477 3.6566 3.6923 3.6988 9.3149 9.3151 10.8523 10.8553 11.3750 11.3845 11.5025 11.5049 11.6092 11.6232 11.6957 11.7073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2982 0.2594 0.0883 0.0481 0.0037 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.1005 0.3524 ( 5752 PWs) bands (ev): -34.1093 -34.1093 -33.8489 -33.8489 -15.9458 -15.9314 -15.5011 -15.4666 -15.3249 -15.2470 -15.2186 -15.1695 -15.1309 -15.0590 -14.9519 -14.9074 -14.7045 -14.6838 -14.4448 -14.4355 -13.1191 -13.1105 -13.0858 -13.0805 -12.9581 -12.9506 -12.7792 -12.7739 -12.7530 -12.7455 -12.6772 -12.6689 -3.7893 -3.7876 -1.5813 -1.5790 -0.7509 -0.7383 -0.6660 -0.6497 -0.5440 -0.5352 -0.2739 -0.2638 -0.1025 -0.0927 0.0073 0.0282 1.3346 1.3393 1.5033 1.5070 1.7771 1.7827 1.9220 1.9308 2.0372 2.0486 2.2099 2.2189 2.4824 2.4899 2.7555 2.7660 2.9405 2.9446 3.1021 3.1041 3.2376 3.2450 3.3011 3.3140 3.4287 3.4345 3.5826 3.5864 3.6711 3.6761 3.6939 3.6957 9.7342 9.7354 10.9231 10.9258 11.1906 11.1990 11.3627 11.3682 11.5254 11.5408 11.7138 11.7257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.9640 1.9729 2.0553 2.0584 2.2342 2.2440 2.4536 2.4631 2.8139 2.8193 2.8361 2.8418 2.9269 2.9290 3.2334 3.2433 3.2964 3.3081 3.4239 3.4301 3.6102 3.6181 3.6525 3.6579 3.7035 3.7098 9.6470 9.6481 10.9191 10.9226 11.2588 11.2724 11.4025 11.4280 11.6031 11.6260 11.6491 11.6553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6048 0.4616 0.0640 0.0438 0.0016 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3244 0.4699 ( 5745 PWs) bands (ev): -34.1092 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3.2078 3.2145 3.2789 3.2888 3.3789 3.3805 3.5954 3.6045 3.6327 3.6431 3.6983 3.7050 9.8705 9.8728 10.9802 10.9901 11.1277 11.1332 11.3928 11.4140 11.4960 11.5040 11.6508 11.6581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8196 0.6987 0.2261 0.1200 0.0023 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.5482-0.1175 ( 5755 PWs) bands (ev): -34.1093 -34.1093 -33.8489 -33.8489 -16.0678 -16.0661 -15.4824 -15.4383 -15.3503 -15.3117 -15.2154 -15.1769 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2.7126 2.8096 2.8125 2.8503 2.8533 3.2593 3.2625 3.3028 3.3073 3.3451 3.3475 3.5895 3.5965 3.6240 3.6294 3.6802 3.6865 9.6482 9.6489 10.9639 10.9680 11.2568 11.2596 11.4304 11.4366 11.6232 11.6308 11.6737 11.6899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8748 0.8069 0.3576 0.2716 0.0088 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.6487 0.4699 ( 5748 PWs) bands (ev): -34.1092 -34.1092 -33.8490 -33.8490 -15.9681 -15.9473 -15.5220 -15.4776 -15.3505 -15.2817 -15.2168 -15.1632 -15.1198 -15.0243 -14.9620 -14.9036 -14.6296 -14.6005 -14.4197 -14.4140 -13.1376 -13.1294 -13.0394 -13.0289 -13.0039 -12.9910 -12.8134 -12.8108 -12.7872 -12.7855 -12.6719 -12.6686 -3.7118 -3.7090 -1.5476 -1.5453 -0.7347 -0.6711 -0.6026 -0.5508 -0.4502 -0.4207 -0.3192 -0.3031 -0.1923 -0.1890 -0.1069 -0.0972 1.5233 1.5253 1.6136 1.6167 1.7184 1.7219 1.8236 1.8275 2.0800 2.0851 2.1976 2.2044 2.3175 2.3265 2.5585 2.5699 3.0179 3.0228 3.0810 3.0849 3.2281 3.2300 3.2621 3.2651 3.4071 3.4089 3.5665 3.5711 3.6452 3.6523 3.7103 3.7182 10.0350 10.0378 10.9561 10.9577 11.1236 11.1401 11.3335 11.3430 11.4770 11.4883 11.6167 11.6243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9743 0.9643 0.1049 0.0650 0.0010 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.6487 0.9399 ( 5758 PWs) bands (ev): -34.1092 -34.1092 -33.8490 -33.8490 -15.9160 -15.9061 -15.4821 -15.4289 -15.3679 -15.2595 -15.2156 -15.1416 -15.0976 -15.0653 -14.9804 -14.9187 -14.7882 -14.7451 -14.4581 -14.4521 -13.1930 -13.1880 -12.9692 -12.9578 -12.9366 -12.9261 -12.7746 -12.7704 -12.7509 -12.7471 -12.6974 -12.6922 -3.7956 -3.7943 -1.5588 -1.5575 -0.7942 -0.7463 -0.5037 -0.4795 -0.4014 -0.3678 -0.2450 -0.2365 -0.1073 -0.0927 -0.0654 -0.0517 1.4935 1.4950 1.5998 1.6026 1.7166 1.7203 1.8127 1.8167 1.9423 1.9450 2.2353 2.2386 2.4203 2.4306 2.7084 2.7223 2.9012 2.9058 2.9883 2.9916 3.2333 3.2364 3.2704 3.2754 3.3364 3.3412 3.5217 3.5302 3.6019 3.6075 3.6814 3.6896 9.7800 9.7811 10.9951 10.9980 11.1672 11.1735 11.4272 11.4517 11.5696 11.5755 11.7270 11.7357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9982 0.7378 0.6514 0.0081 0.0045 0.0000 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 0.2466 0.2350 ( 5750 PWs) bands (ev): -34.1092 -34.1092 -33.8490 -33.8490 -15.7338 -15.7128 -15.6029 -15.5658 -15.3819 -15.2807 -15.2341 -15.1770 -15.1638 -15.0699 -14.9322 -14.8969 -14.7606 -14.7063 -14.6016 -14.5844 -13.1045 -13.1002 -13.0024 -12.9934 -12.9217 -12.9092 -12.8014 -12.8003 -12.7561 -12.7518 -12.6320 -12.6297 -3.7629 -3.7620 -1.5610 -1.5587 -0.7640 -0.6970 -0.5984 -0.5788 -0.4668 -0.4109 -0.3037 -0.2992 -0.1492 -0.1391 -0.0587 -0.0541 1.4841 1.4858 1.5439 1.5470 1.7075 1.7102 1.8206 1.8248 2.0636 2.0721 2.2871 2.2943 2.3864 2.4014 2.5822 2.5983 3.0419 3.0486 3.0874 3.0992 3.2047 3.2092 3.2670 3.2739 3.3797 3.3852 3.5280 3.5382 3.6291 3.6323 3.7099 3.7185 9.8702 9.8712 10.9591 10.9600 11.1353 11.1429 11.4379 11.4522 11.4613 11.4676 11.7485 11.7500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9967 0.2768 0.2316 0.0010 0.0005 0.0000 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 0.2466 0.4699 ( 5770 PWs) bands (ev): -34.1092 -34.1092 -33.8490 -33.8490 -15.6503 -15.6340 -15.5679 -15.5650 -15.3533 -15.3056 -15.2724 -15.2252 -15.1211 -15.0583 -14.9331 -14.9072 -14.8570 -14.8158 -14.6728 -14.6553 -13.0989 -13.0957 -12.9254 -12.9217 -12.8921 -12.8856 -12.7714 -12.7707 -12.7482 -12.7456 -12.6692 -12.6640 -3.8138 -3.8131 -1.5949 -1.5929 -0.7506 -0.7075 -0.4938 -0.4697 -0.4302 -0.4155 -0.2489 -0.2461 -0.0758 -0.0652 0.0612 0.0655 1.4506 1.4527 1.6056 1.6066 1.6393 1.6418 1.7284 1.7318 1.9804 1.9814 2.2640 2.2677 2.3988 2.4090 2.7307 2.7420 2.9701 2.9760 3.0304 3.0379 3.2353 3.2374 3.2537 3.2580 3.2854 3.2882 3.4879 3.4982 3.5964 3.6039 3.6242 3.6341 9.7356 9.7371 11.0153 11.0194 11.1867 11.1923 11.4507 11.4783 11.6602 11.6691 11.7403 11.7468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.8079 0.7091 0.3538 0.2090 0.0000 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 0.0228 0.1175 ( 5752 PWs) bands (ev): -34.1093 -34.1093 -33.8489 -33.8489 -15.9453 -15.9313 -15.5026 -15.4656 -15.3303 -15.2495 -15.2096 -15.1715 -15.1340 -15.0552 -14.9540 -14.9037 -14.7020 -14.6869 -14.4430 -14.4380 -13.1288 -13.1177 -13.0733 -13.0615 -12.9714 -12.9614 -12.7841 -12.7814 -12.7337 -12.7273 -12.6831 -12.6791 -3.7887 -3.7870 -1.5831 -1.5810 -0.7941 -0.7489 -0.6432 -0.6056 -0.5629 -0.5380 -0.2577 -0.2538 -0.1030 -0.0949 0.0074 0.0163 1.3299 1.3340 1.5114 1.5145 1.7757 1.7806 1.9312 1.9422 2.0579 2.0618 2.1690 2.1766 2.5114 2.5186 2.7288 2.7319 3.0012 3.0054 3.0587 3.0628 3.2316 3.2393 3.2904 3.2928 3.4474 3.4505 3.5891 3.5992 3.6419 3.6499 3.7075 3.7157 9.7417 9.7430 10.9118 10.9148 11.2155 11.2235 11.4037 11.4318 11.4915 11.5109 11.6575 11.6632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8779 0.7749 0.1296 0.0763 0.0012 0.0007 0.0000 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 0.0228 0.3524 ( 5748 PWs) bands (ev): -34.1093 -34.1093 -33.8490 -33.8490 -15.9244 -15.9215 -15.4820 -15.4590 -15.3078 -15.2879 -15.2130 -15.1692 -15.0866 -15.0717 -14.9553 -14.9291 -14.7468 -14.7390 -14.4486 -14.4442 -13.1613 -13.1554 -13.0362 -13.0330 -12.9187 -12.9125 -12.7915 -12.7900 -12.7339 -12.7269 -12.6967 -12.6837 -3.7932 -3.7925 -1.5652 -1.5650 -0.7921 -0.7448 -0.5498 -0.5238 -0.4306 -0.3991 -0.3174 -0.3126 -0.1326 -0.1227 0.0120 0.0195 1.4397 1.4440 1.5630 1.5674 1.7249 1.7272 1.8379 1.8464 2.0612 2.0639 2.1939 2.1994 2.4212 2.4322 2.7101 2.7213 2.8805 2.8838 3.0788 3.0821 3.2243 3.2246 3.2992 3.3064 3.3722 3.3780 3.5340 3.5428 3.6465 3.6510 3.6821 3.6886 9.7621 9.7637 10.9929 10.9964 11.1374 11.1449 11.3467 11.3651 11.5862 11.6018 11.7658 11.7809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9954 0.0961 0.0710 0.0077 0.0048 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 3.6160 ev ! total energy = -436.35356625 Ry Harris-Foulkes estimate = -436.35356625 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -149.13818410 Ry hartree contribution = 111.36708400 Ry xc contribution = -98.10239126 Ry ewald contribution = -300.47865955 Ry smearing contrib. (-TS) = -0.00141533 Ry convergence has been achieved in 39 iterations Writing output data file Ca2BAsO8.save init_run : 17.18s CPU 9.02s WALL ( 1 calls) electrons : 1453.74s CPU 789.01s WALL ( 1 calls) Called by init_run: wfcinit : 15.62s CPU 8.13s WALL ( 1 calls) potinit : 0.31s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 1215.66s CPU 663.12s WALL ( 39 calls) sum_band : 227.83s CPU 120.00s WALL ( 39 calls) v_of_rho : 0.60s CPU 0.30s WALL ( 40 calls) v_h : 0.04s CPU 0.02s WALL ( 40 calls) v_xc : 0.56s CPU 0.28s WALL ( 40 calls) newd : 8.83s CPU 5.12s WALL ( 40 calls) mix_rho : 0.48s CPU 0.25s WALL ( 39 calls) Called by c_bands: init_us_2 : 4.50s CPU 2.36s WALL ( 4977 calls) cegterg : 1182.83s CPU 646.29s WALL ( 2457 calls) Called by sum_band: sum_band:bec : 28.16s CPU 14.19s WALL ( 2457 calls) addusdens : 4.46s CPU 2.93s WALL ( 39 calls) Called by *egterg: h_psi : 782.10s CPU 414.61s WALL ( 8308 calls) s_psi : 60.15s CPU 31.06s WALL ( 8308 calls) g_psi : 1.08s CPU 0.57s WALL ( 5788 calls) cdiaghg : 222.78s CPU 136.67s WALL ( 8245 calls) cegterg:over : 45.94s CPU 24.70s WALL ( 5788 calls) cegterg:upda : 27.44s CPU 15.28s WALL ( 5788 calls) cegterg:last : 12.73s CPU 7.50s WALL ( 2457 calls) cdiaghg:chol : 12.97s CPU 7.88s WALL ( 8245 calls) cdiaghg:inve : 8.80s CPU 5.58s WALL ( 8245 calls) cdiaghg:para : 14.58s CPU 9.28s WALL ( 16490 calls) Called by h_psi: h_psi:vloc : 658.72s CPU 350.54s WALL ( 8308 calls) h_psi:vnl : 121.04s CPU 62.79s WALL ( 8308 calls) add_vuspsi : 67.11s CPU 34.53s WALL ( 8308 calls) General routines calbec : 77.91s CPU 40.71s WALL ( 10765 calls) fft : 1.40s CPU 0.73s WALL ( 1224 calls) ffts : 0.22s CPU 0.12s WALL ( 316 calls) fftw : 761.58s CPU 404.76s WALL ( 2473824 calls) interpolate : 0.49s CPU 0.27s WALL ( 316 calls) Parallel routines fft_scatter : 385.52s CPU 204.23s WALL ( 2475364 calls) PWSCF : 24m39.24s CPU 13m30.74s WALL This run was terminated on: 6:24:10 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=