Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:34:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 90 35 10 4910 1211 186 Max 91 36 11 4915 1234 191 Sum 3259 1291 361 176847 44161 6815 bravais-lattice index = 14 lattice parameter (alat) = 9.9096 a.u. unit-cell volume = 1199.6440 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.909558 celldm(2)= 1.000000 celldm(3)= 1.257839 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.198572 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.198572 0.980086 0.000000 ) a(3) = ( 0.000000 0.000000 1.257839 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.202607 -0.000000 ) b(2) = ( 0.000000 1.020318 -0.000000 ) b(3) = ( 0.000000 0.000000 0.795014 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Rb 9.00 85.46780 Rb( 1.00) Au 11.00 196.96660 Au( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.1987535), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.3975070), wk = 0.0100000 k( 4) = ( 0.0000000 0.2040637 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2040637 0.1987535), wk = 0.0200000 k( 6) = ( 0.0000000 0.2040637 -0.3975070), wk = 0.0200000 k( 7) = ( 0.0000000 0.4081273 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4081273 0.1987535), wk = 0.0200000 k( 9) = ( 0.0000000 0.4081273 -0.3975070), wk = 0.0200000 k( 10) = ( 0.2000000 0.0405214 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.0405214 0.1987535), wk = 0.0200000 k( 12) = ( 0.2000000 0.0405214 -0.3975070), wk = 0.0200000 k( 13) = ( 0.2000000 0.2445850 -0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2445850 0.1987535), wk = 0.0200000 k( 15) = ( 0.2000000 0.2445850 -0.3975070), wk = 0.0200000 k( 16) = ( 0.2000000 0.4486487 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.4486487 0.1987535), wk = 0.0200000 k( 18) = ( 0.2000000 0.4486487 -0.3975070), wk = 0.0200000 k( 19) = ( 0.2000000 -0.3676060 0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.3676060 0.1987535), wk = 0.0200000 k( 21) = ( 0.2000000 -0.3676060 -0.3975070), wk = 0.0200000 k( 22) = ( 0.2000000 -0.1635423 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.1635423 0.1987535), wk = 0.0200000 k( 24) = ( 0.2000000 -0.1635423 -0.3975070), wk = 0.0200000 k( 25) = ( 0.4000000 0.0810427 -0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 0.0810427 0.1987535), wk = 0.0200000 k( 27) = ( 0.4000000 0.0810427 -0.3975070), wk = 0.0200000 k( 28) = ( 0.4000000 0.2851064 -0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.2851064 0.1987535), wk = 0.0200000 k( 30) = ( 0.4000000 0.2851064 -0.3975070), wk = 0.0200000 k( 31) = ( 0.4000000 0.4891701 -0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.4891701 0.1987535), wk = 0.0200000 k( 33) = ( 0.4000000 0.4891701 -0.3975070), wk = 0.0200000 k( 34) = ( 0.4000000 -0.3270846 -0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.3270846 0.1987535), wk = 0.0200000 k( 36) = ( 0.4000000 -0.3270846 -0.3975070), wk = 0.0200000 k( 37) = ( 0.4000000 -0.1230209 -0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.1230209 0.1987535), wk = 0.0200000 k( 39) = ( 0.4000000 -0.1230209 -0.3975070), wk = 0.0200000 k( 40) = ( 0.0000000 -0.2040637 0.1987535), wk = 0.0200000 k( 41) = ( 0.0000000 -0.4081273 0.1987535), wk = 0.0200000 k( 42) = ( -0.2000000 -0.0405214 0.1987535), wk = 0.0200000 k( 43) = ( -0.2000000 -0.2445850 0.1987535), wk = 0.0200000 k( 44) = ( -0.2000000 -0.4486487 0.1987535), wk = 0.0200000 k( 45) = ( -0.2000000 0.3676060 0.1987535), wk = 0.0200000 k( 46) = ( -0.2000000 0.1635423 0.1987535), wk = 0.0200000 k( 47) = ( -0.4000000 -0.0810427 0.1987535), wk = 0.0200000 k( 48) = ( -0.4000000 -0.2851064 0.1987535), wk = 0.0200000 k( 49) = ( -0.4000000 -0.4891701 0.1987535), wk = 0.0200000 k( 50) = ( -0.4000000 0.3270846 0.1987535), wk = 0.0200000 k( 51) = ( -0.4000000 0.1230209 0.1987535), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 21) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0200000 k( 27) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0200000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 33) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 39) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 40) = ( 0.0000000 -0.2000000 0.2500000), wk = 0.0200000 k( 41) = ( 0.0000000 -0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( -0.2000000 -0.0000000 0.2500000), wk = 0.0200000 k( 43) = ( -0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 44) = ( -0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 45) = ( -0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( -0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 47) = ( -0.4000000 -0.0000000 0.2500000), wk = 0.0200000 k( 48) = ( -0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 49) = ( -0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 50) = ( -0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 51) = ( -0.4000000 0.2000000 0.2500000), wk = 0.0200000 Dense grid: 176847 G-vectors FFT dimensions: ( 72, 72, 81) Smooth grid: 44161 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 326, 62) NL pseudopotentials 0.51 Mb ( 163, 204) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 4915) G-vector shells 0.02 Mb ( 2466) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.23 Mb ( 326, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 51.95402, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 57.9 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.63E-04, avg # of iterations = 2.8 total cpu time spent up to now is 24.5 secs total energy = -330.54021994 Ry Harris-Foulkes estimate = -330.87660133 Ry estimated scf accuracy < 0.43820612 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-04, avg # of iterations = 3.2 total cpu time spent up to now is 35.4 secs total energy = -330.63325611 Ry Harris-Foulkes estimate = -330.93289174 Ry estimated scf accuracy < 0.60181336 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-04, avg # of iterations = 2.0 total cpu time spent up to now is 44.0 secs total energy = -330.75587039 Ry Harris-Foulkes estimate = -330.75644981 Ry estimated scf accuracy < 0.00274740 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-06, avg # of iterations = 4.8 total cpu time spent up to now is 57.7 secs total energy = -330.75964820 Ry Harris-Foulkes estimate = -330.76001165 Ry estimated scf accuracy < 0.00093125 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 2.5 total cpu time spent up to now is 66.8 secs total energy = -330.75973284 Ry Harris-Foulkes estimate = -330.75975591 Ry estimated scf accuracy < 0.00006769 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-07, avg # of iterations = 3.1 total cpu time spent up to now is 77.3 secs total energy = -330.75975516 Ry Harris-Foulkes estimate = -330.75975634 Ry estimated scf accuracy < 0.00000347 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-09, avg # of iterations = 3.5 total cpu time spent up to now is 88.1 secs total energy = -330.75975636 Ry Harris-Foulkes estimate = -330.75975743 Ry estimated scf accuracy < 0.00000256 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 96.5 secs total energy = -330.75975666 Ry Harris-Foulkes estimate = -330.75975678 Ry estimated scf accuracy < 0.00000028 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-10, avg # of iterations = 3.0 total cpu time spent up to now is 105.9 secs total energy = -330.75975674 Ry Harris-Foulkes estimate = -330.75975674 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-11, avg # of iterations = 4.0 total cpu time spent up to now is 117.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5487 PWs) bands (ev): -20.7957 -20.7957 -20.7521 -20.7521 -7.0972 -7.0972 -6.1768 -6.1768 -5.6332 -5.6332 -5.4179 -5.4179 -4.8524 -4.8524 -4.6288 -4.6288 -4.5714 -4.5714 -4.5289 -4.5289 -0.3952 -0.3952 0.4056 0.4056 1.0562 1.0562 1.5087 1.5087 1.7391 1.7391 2.4829 2.4829 2.7161 2.7161 2.8967 2.8967 3.2558 3.2558 3.3313 3.3313 3.4613 3.4613 3.4952 3.4952 3.7350 3.7350 4.2787 4.2787 4.7004 4.7004 5.6509 5.6509 7.7204 7.7204 8.1871 8.1871 8.3185 8.3185 10.2634 10.2634 10.3696 10.3696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1988 ( 5514 PWs) bands (ev): -20.7893 -20.7893 -20.7585 -20.7585 -6.9887 -6.9887 -6.3630 -6.3630 -5.5753 -5.5753 -5.4469 -5.4469 -4.7939 -4.7939 -4.6475 -4.6475 -4.5818 -4.5818 -4.5373 -4.5373 -0.1457 -0.1457 0.5659 0.5659 1.1023 1.1023 1.4654 1.4654 1.6885 1.6885 2.2141 2.2141 2.4896 2.4896 2.6201 2.6201 2.8532 2.8532 3.2617 3.2617 3.4396 3.4396 3.6317 3.6317 4.2608 4.2608 4.4835 4.4835 4.6387 4.6387 5.5335 5.5335 8.2658 8.2658 8.4944 8.4944 8.6463 8.6463 9.5827 9.5827 9.9827 9.9827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3975 ( 5502 PWs) bands (ev): -20.7739 -20.7739 -20.7739 -20.7739 -6.7048 -6.7048 -6.7048 -6.7048 -5.5067 -5.5067 -5.5067 -5.5067 -4.7012 -4.7012 -4.7012 -4.7012 -4.5676 -4.5676 -4.5676 -4.5676 0.4281 0.4281 0.4282 0.4282 1.3769 1.3769 1.3769 1.3769 1.5708 1.5708 1.5709 1.5709 2.4324 2.4324 2.4325 2.4325 3.0965 3.0965 3.0965 3.0965 3.3599 3.3599 3.3600 3.3600 4.5502 4.5502 4.5503 4.5503 5.1755 5.1755 5.1756 5.1756 8.7637 8.7637 8.7637 8.7637 9.0159 9.0159 9.0159 9.0159 10.4760 10.4760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2041-0.0000 ( 5512 PWs) bands (ev): -20.7947 -20.7947 -20.7523 -20.7523 -7.1208 -7.1208 -6.2215 -6.2215 -5.6040 -5.6040 -5.4139 -5.4139 -4.8375 -4.8375 -4.5928 -4.5928 -4.5510 -4.5510 -4.5339 -4.5339 -0.3900 -0.3900 0.4185 0.4185 1.0288 1.0288 1.5311 1.5311 1.7507 1.7507 2.4888 2.4888 2.6840 2.6840 2.8994 2.8994 3.1738 3.1738 3.2925 3.2925 3.3775 3.3775 3.5331 3.5331 3.6951 3.6951 4.1145 4.1145 4.7200 4.7200 5.6253 5.6253 7.8796 7.8796 8.2895 8.2895 9.0538 9.0538 9.7339 9.7339 10.4762 10.4762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2041 0.1988 ( 5514 PWs) bands (ev): -20.7885 -20.7885 -20.7585 -20.7585 -7.0146 -7.0146 -6.3975 -6.3975 -5.5588 -5.5588 -5.4360 -5.4360 -4.7875 -4.7875 -4.6209 -4.6209 -4.5636 -4.5636 -4.5195 -4.5195 -0.1539 -0.1539 0.5695 0.5695 1.0848 1.0848 1.4550 1.4550 1.6921 1.6921 2.1747 2.1747 2.4757 2.4757 2.5945 2.5945 2.8896 2.8896 3.2579 3.2579 3.4464 3.4464 3.5837 3.5837 4.1766 4.1766 4.4503 4.4503 4.5906 4.5906 5.4970 5.4970 8.3454 8.3454 8.6271 8.6271 9.1609 9.1609 9.4933 9.4933 9.9063 9.9063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2041-0.3975 ( 5506 PWs) bands (ev): -20.7735 -20.7735 -20.7735 -20.7735 -6.7373 -6.7373 -6.7318 -6.7318 -5.5016 -5.5016 -5.4818 -5.4818 -4.7062 -4.7062 -4.6792 -4.6792 -4.5494 -4.5494 -4.5343 -4.5343 0.4059 0.4059 0.4108 0.4108 1.3724 1.3724 1.3737 1.3737 1.5047 1.5047 1.5796 1.5796 2.4195 2.4195 2.4284 2.4284 3.0421 3.0421 3.1680 3.1680 3.3668 3.3668 3.3922 3.3922 4.5120 4.5120 4.5466 4.5466 5.0499 5.0499 5.1224 5.1224 8.7280 8.7280 8.7640 8.7640 9.2680 9.2680 9.3372 9.3372 10.4811 10.4812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4081-0.0000 ( 5521 PWs) bands (ev): -20.7930 -20.7930 -20.7526 -20.7526 -7.1580 -7.1580 -6.2836 -6.2836 -5.5629 -5.5629 -5.4103 -5.4103 -4.8179 -4.8179 -4.5802 -4.5802 -4.5222 -4.5222 -4.4879 -4.4879 -0.3824 -0.3824 0.4263 0.4263 0.9768 0.9768 1.5900 1.5900 1.7815 1.7815 2.5296 2.5296 2.6662 2.6662 2.9203 2.9203 3.0269 3.0269 3.2438 3.2438 3.3187 3.3187 3.4572 3.4572 3.6427 3.6427 3.7664 3.7664 4.7350 4.7350 5.6762 5.6762 8.3967 8.3967 8.8286 8.8286 9.6209 9.6209 9.6647 9.6647 10.0252 10.0252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4081 0.1988 ( 5531 PWs) bands (ev): -20.7871 -20.7871 -20.7585 -20.7585 -7.0550 -7.0550 -6.4484 -6.4484 -5.5348 -5.5348 -5.4226 -5.4226 -4.7776 -4.7776 -4.6079 -4.6079 -4.5215 -4.5215 -4.4709 -4.4709 -0.1662 -0.1662 0.5642 0.5642 1.0475 1.0475 1.4462 1.4462 1.7018 1.7018 2.1303 2.1303 2.4842 2.4842 2.5676 2.5676 2.9436 2.9436 3.2478 3.2478 3.3826 3.3826 3.5214 3.5214 4.0680 4.0680 4.2405 4.2405 4.6407 4.6407 5.4690 5.4690 8.5464 8.5464 8.9867 8.9867 9.3307 9.3307 9.8281 9.8281 10.1273 10.1273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4081-0.3975 ( 5536 PWs) bands (ev): -20.7728 -20.7728 -20.7728 -20.7728 -6.7814 -6.7814 -6.7784 -6.7784 -5.4769 -5.4769 -5.4655 -5.4655 -4.6911 -4.6911 -4.6780 -4.6780 -4.4959 -4.4959 -4.4896 -4.4896 0.3750 0.3750 0.3780 0.3780 1.3621 1.3621 1.3622 1.3622 1.4756 1.4756 1.5192 1.5192 2.4135 2.4135 2.4143 2.4143 3.0851 3.0851 3.1485 3.1485 3.3906 3.3906 3.4121 3.4121 4.5222 4.5222 4.5351 4.5351 4.9031 4.9031 4.9507 4.9507 8.6115 8.6115 8.6237 8.6237 9.9589 9.9589 10.1150 10.1150 10.4226 10.4226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0405-0.0000 ( 5512 PWs) bands (ev): -20.7947 -20.7947 -20.7523 -20.7523 -7.1208 -7.1208 -6.2215 -6.2215 -5.6040 -5.6040 -5.4139 -5.4139 -4.8375 -4.8375 -4.5928 -4.5928 -4.5510 -4.5510 -4.5339 -4.5339 -0.3900 -0.3900 0.4185 0.4185 1.0288 1.0288 1.5311 1.5311 1.7507 1.7507 2.4888 2.4888 2.6840 2.6840 2.8994 2.8994 3.1738 3.1738 3.2925 3.2925 3.3775 3.3775 3.5331 3.5331 3.6951 3.6951 4.1145 4.1145 4.7200 4.7200 5.6253 5.6253 7.8796 7.8796 8.2895 8.2895 9.0538 9.0538 9.7339 9.7339 10.4762 10.4762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0405 0.1988 ( 5514 PWs) bands (ev): -20.7885 -20.7885 -20.7585 -20.7585 -7.0146 -7.0146 -6.3975 -6.3975 -5.5588 -5.5588 -5.4360 -5.4360 -4.7875 -4.7875 -4.6209 -4.6209 -4.5636 -4.5636 -4.5195 -4.5195 -0.1539 -0.1539 0.5695 0.5695 1.0848 1.0848 1.4550 1.4550 1.6921 1.6921 2.1747 2.1747 2.4757 2.4757 2.5945 2.5945 2.8896 2.8896 3.2579 3.2579 3.4464 3.4464 3.5837 3.5837 4.1766 4.1766 4.4503 4.4503 4.5906 4.5906 5.4970 5.4970 8.3454 8.3454 8.6271 8.6271 9.1610 9.1610 9.4933 9.4933 9.9063 9.9063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0405-0.3975 ( 5506 PWs) bands (ev): -20.7735 -20.7735 -20.7735 -20.7735 -6.7373 -6.7373 -6.7318 -6.7318 -5.5016 -5.5016 -5.4818 -5.4818 -4.7062 -4.7062 -4.6792 -4.6792 -4.5494 -4.5494 -4.5343 -4.5343 0.4059 0.4059 0.4108 0.4108 1.3724 1.3724 1.3737 1.3737 1.5047 1.5047 1.5796 1.5796 2.4195 2.4195 2.4284 2.4284 3.0421 3.0421 3.1680 3.1680 3.3668 3.3668 3.3922 3.3922 4.5120 4.5120 4.5466 4.5466 5.0499 5.0499 5.1224 5.1224 8.7280 8.7280 8.7640 8.7640 9.2680 9.2680 9.3372 9.3372 10.4810 10.4813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2446-0.0000 ( 5511 PWs) bands (ev): -20.7937 -20.7937 -20.7523 -20.7523 -7.1363 -7.1363 -6.3156 -6.3156 -5.5837 -5.5837 -5.3843 -5.3843 -4.8370 -4.8370 -4.5807 -4.5807 -4.5156 -4.5156 -4.4605 -4.4605 -0.3848 -0.3848 0.4123 0.4123 0.9730 0.9730 1.5272 1.5272 1.7615 1.7615 2.5092 2.5092 2.7080 2.7080 2.9017 2.9017 3.1715 3.1715 3.2394 3.2394 3.4289 3.4289 3.4813 3.4813 3.5810 3.5810 3.9467 3.9467 4.7331 4.7331 5.5234 5.5234 8.0842 8.0842 8.2285 8.2285 9.4082 9.4082 9.4326 9.4326 10.7205 10.7205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2446 0.1988 ( 5512 PWs) bands (ev): -20.7877 -20.7877 -20.7584 -20.7584 -7.0343 -7.0343 -6.4683 -6.4683 -5.5443 -5.5443 -5.4115 -5.4115 -4.7885 -4.7885 -4.6122 -4.6122 -4.5101 -4.5101 -4.4720 -4.4720 -0.1470 -0.1470 0.5651 0.5651 1.0486 1.0486 1.4288 1.4288 1.6908 1.6908 2.1617 2.1617 2.4843 2.4843 2.5664 2.5664 2.8983 2.8983 3.2610 3.2610 3.4695 3.4695 3.5815 3.5815 4.1222 4.1222 4.3070 4.3070 4.5298 4.5298 5.4328 5.4328 8.4785 8.4785 8.7842 8.7842 9.0950 9.0950 9.3453 9.3453 10.1032 10.1032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2446-0.3975 ( 5534 PWs) bands (ev): -20.7730 -20.7730 -20.7730 -20.7730 -6.7783 -6.7783 -6.7650 -6.7650 -5.5060 -5.5060 -5.4497 -5.4497 -4.7129 -4.7129 -4.6704 -4.6704 -4.4926 -4.4926 -4.4925 -4.4925 0.3990 0.3990 0.4151 0.4151 1.3685 1.3685 1.3779 1.3779 1.4516 1.4516 1.5438 1.5438 2.3869 2.3869 2.4300 2.4300 3.0340 3.0340 3.2266 3.2266 3.3740 3.3740 3.4291 3.4291 4.4368 4.4368 4.4873 4.4873 4.9257 4.9257 5.0500 5.0500 8.9051 8.9051 8.9756 8.9756 9.1856 9.1856 9.2756 9.2756 10.1224 10.1226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4486-0.0000 ( 5520 PWs) bands (ev): -20.7922 -20.7922 -20.7527 -20.7527 -7.1304 -7.1304 -6.3224 -6.3224 -5.5766 -5.5766 -5.3959 -5.3959 -4.8298 -4.8298 -4.5960 -4.5960 -4.5372 -4.5372 -4.4593 -4.4593 -0.3726 -0.3726 0.4235 0.4235 0.9863 0.9863 1.5836 1.5836 1.7794 1.7794 2.5634 2.5634 2.7044 2.7044 2.9215 2.9215 3.0965 3.0965 3.1984 3.1984 3.3425 3.3425 3.4530 3.4530 3.5949 3.5949 3.7116 3.7116 4.7684 4.7684 5.6317 5.6317 8.4033 8.4033 8.7699 8.7699 9.1923 9.1923 9.8367 9.8367 10.0398 10.0398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4486 0.1988 ( 5511 PWs) bands (ev): -20.7864 -20.7864 -20.7585 -20.7585 -7.0304 -7.0304 -6.4700 -6.4700 -5.5466 -5.5466 -5.4172 -5.4172 -4.7879 -4.7879 -4.6240 -4.6240 -4.5270 -4.5270 -4.4673 -4.4673 -0.1509 -0.1509 0.5677 0.5677 1.0573 1.0573 1.4445 1.4445 1.7037 1.7037 2.1440 2.1440 2.5048 2.5048 2.5704 2.5704 2.9630 2.9630 3.2884 3.2884 3.4196 3.4196 3.5229 3.5229 4.0096 4.0096 4.1762 4.1762 4.6255 4.6255 5.4421 5.4421 8.6488 8.6488 8.9786 8.9786 9.2313 9.2313 9.4885 9.4885 10.1761 10.1761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4486-0.3975 ( 5526 PWs) bands (ev): -20.7725 -20.7725 -20.7724 -20.7724 -6.7775 -6.7775 -6.7639 -6.7639 -5.5117 -5.5117 -5.4499 -5.4499 -4.7167 -4.7167 -4.6791 -4.6791 -4.5041 -4.5041 -4.4901 -4.4901 0.3774 0.3774 0.3942 0.3942 1.3682 1.3682 1.3739 1.3739 1.4868 1.4868 1.5297 1.5297 2.3923 2.3923 2.4481 2.4481 3.1149 3.1149 3.2242 3.2242 3.3893 3.3893 3.4343 3.4343 4.4444 4.4444 4.4511 4.4511 4.8496 4.8496 4.9477 4.9477 8.7293 8.7293 8.7323 8.7323 9.6381 9.6381 9.8405 9.8405 10.3646 10.3647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3676 0.0000 ( 5500 PWs) bands (ev): -20.7922 -20.7922 -20.7528 -20.7528 -7.1109 -7.1109 -6.2333 -6.2333 -5.5908 -5.5908 -5.4347 -5.4347 -4.8238 -4.8238 -4.6146 -4.6146 -4.5780 -4.5780 -4.5437 -4.5437 -0.3703 -0.3703 0.4346 0.4346 1.0548 1.0548 1.6229 1.6229 1.7759 1.7759 2.5551 2.5551 2.6552 2.6552 2.9501 2.9501 3.0575 3.0575 3.2085 3.2085 3.2872 3.2872 3.4797 3.4797 3.6487 3.6487 3.8260 3.8260 4.7932 4.7932 5.7308 5.7308 8.5613 8.5613 9.0696 9.0696 9.3911 9.3911 9.5077 9.5077 9.7177 9.7177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3676 0.1988 ( 5517 PWs) bands (ev): -20.7864 -20.7864 -20.7586 -20.7586 -7.0079 -7.0079 -6.3999 -6.3999 -5.5627 -5.5627 -5.4454 -5.4454 -4.7883 -4.7883 -4.6372 -4.6372 -4.5807 -4.5807 -4.5230 -4.5230 -0.1593 -0.1593 0.5713 0.5713 1.1008 1.1008 1.4786 1.4786 1.7114 1.7114 2.1484 2.1484 2.5057 2.5057 2.5844 2.5844 3.0000 3.0000 3.2696 3.2696 3.3775 3.3775 3.5252 3.5252 4.0334 4.0334 4.2553 4.2553 4.7004 4.7004 5.4914 5.4914 8.6767 8.6767 9.0550 9.0550 9.2928 9.2928 9.6763 9.6763 9.9651 9.9651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3676-0.3975 ( 5522 PWs) bands (ev): -20.7725 -20.7725 -20.7725 -20.7725 -6.7358 -6.7358 -6.7299 -6.7299 -5.5103 -5.5103 -5.4818 -5.4818 -4.7119 -4.7119 -4.6979 -4.6979 -4.5536 -4.5536 -4.5416 -4.5416 0.3708 0.3708 0.3778 0.3778 1.3687 1.3687 1.3705 1.3705 1.5515 1.5515 1.5667 1.5667 2.4212 2.4212 2.4566 2.4566 3.1592 3.1592 3.1684 3.1684 3.4028 3.4028 3.4061 3.4061 4.5168 4.5168 4.5225 4.5225 4.9205 4.9205 4.9322 4.9322 8.7518 8.7518 8.7858 8.7858 9.6405 9.6405 9.7859 9.7859 10.5726 10.5736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1635-0.0000 ( 5504 PWs) bands (ev): -20.7937 -20.7937 -20.7525 -20.7525 -7.1040 -7.1040 -6.1610 -6.1610 -5.6169 -5.6169 -5.4466 -5.4466 -4.8329 -4.8329 -4.6349 -4.6349 -4.5938 -4.5938 -4.5559 -4.5559 -0.3809 -0.3809 0.4362 0.4362 1.0783 1.0783 1.5864 1.5864 1.7588 1.7588 2.5038 2.5038 2.6346 2.6346 2.9271 2.9271 3.1248 3.1248 3.2201 3.2201 3.3409 3.3409 3.5363 3.5363 3.7211 3.7211 4.0936 4.0936 4.7628 4.7628 5.6831 5.6831 8.1217 8.1217 9.0194 9.0194 9.2228 9.2228 9.4084 9.4084 9.8747 9.8747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1635 0.1988 ( 5500 PWs) bands (ev): -20.7877 -20.7877 -20.7586 -20.7586 -6.9971 -6.9971 -6.3503 -6.3503 -5.5770 -5.5770 -5.4566 -5.4566 -4.7913 -4.7913 -4.6502 -4.6502 -4.5998 -4.5998 -4.5394 -4.5394 -0.1619 -0.1619 0.5763 0.5763 1.1151 1.1151 1.4898 1.4898 1.7031 1.7031 2.1574 2.1574 2.4825 2.4825 2.6027 2.6027 2.9483 2.9483 3.2675 3.2675 3.4151 3.4151 3.5432 3.5432 4.1178 4.1178 4.4551 4.4551 4.6547 4.6547 5.5065 5.5065 8.6689 8.6689 9.0085 9.0085 9.1907 9.1907 9.3964 9.3964 9.7802 9.7802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1635-0.3975 ( 5498 PWs) bands (ev): -20.7732 -20.7732 -20.7732 -20.7732 -6.7089 -6.7089 -6.7089 -6.7089 -5.5051 -5.5051 -5.5051 -5.5051 -4.7066 -4.7066 -4.7066 -4.7066 -4.5693 -4.5693 -4.5693 -4.5693 0.3874 0.3874 0.3875 0.3875 1.3703 1.3703 1.3704 1.3704 1.5814 1.5814 1.5814 1.5814 2.4449 2.4449 2.4450 2.4450 3.1298 3.1298 3.1299 3.1299 3.3826 3.3826 3.3827 3.3827 4.5350 4.5350 4.5350 4.5350 5.0528 5.0528 5.0528 5.0528 9.1132 9.1132 9.1132 9.1132 9.2220 9.2220 9.2220 9.2221 10.4151 10.4151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0810-0.0000 ( 5521 PWs) bands (ev): -20.7930 -20.7930 -20.7526 -20.7526 -7.1580 -7.1580 -6.2836 -6.2836 -5.5629 -5.5629 -5.4103 -5.4103 -4.8179 -4.8179 -4.5802 -4.5802 -4.5222 -4.5222 -4.4879 -4.4879 -0.3824 -0.3824 0.4263 0.4263 0.9768 0.9768 1.5900 1.5900 1.7815 1.7815 2.5296 2.5296 2.6662 2.6662 2.9203 2.9203 3.0269 3.0269 3.2438 3.2438 3.3187 3.3187 3.4572 3.4572 3.6427 3.6427 3.7664 3.7664 4.7350 4.7350 5.6762 5.6762 8.3967 8.3967 8.8286 8.8286 9.6209 9.6209 9.6647 9.6647 10.0252 10.0252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0810 0.1988 ( 5531 PWs) bands (ev): -20.7871 -20.7871 -20.7585 -20.7585 -7.0550 -7.0550 -6.4484 -6.4484 -5.5348 -5.5348 -5.4226 -5.4226 -4.7776 -4.7776 -4.6079 -4.6079 -4.5215 -4.5215 -4.4709 -4.4709 -0.1662 -0.1662 0.5641 0.5641 1.0475 1.0475 1.4462 1.4462 1.7018 1.7018 2.1303 2.1303 2.4841 2.4841 2.5676 2.5676 2.9436 2.9436 3.2478 3.2478 3.3827 3.3827 3.5214 3.5214 4.0680 4.0680 4.2405 4.2405 4.6407 4.6407 5.4690 5.4690 8.5464 8.5464 8.9867 8.9867 9.3307 9.3307 9.8281 9.8281 10.1273 10.1273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0810-0.3975 ( 5536 PWs) bands (ev): -20.7728 -20.7728 -20.7728 -20.7728 -6.7814 -6.7814 -6.7784 -6.7784 -5.4769 -5.4769 -5.4655 -5.4655 -4.6911 -4.6911 -4.6780 -4.6780 -4.4959 -4.4959 -4.4896 -4.4896 0.3750 0.3750 0.3780 0.3780 1.3621 1.3621 1.3622 1.3622 1.4756 1.4756 1.5192 1.5192 2.4135 2.4135 2.4143 2.4143 3.0851 3.0851 3.1485 3.1485 3.3906 3.3906 3.4121 3.4121 4.5222 4.5222 4.5351 4.5351 4.9031 4.9031 4.9507 4.9507 8.6115 8.6115 8.6237 8.6237 9.9589 9.9589 10.1150 10.1150 10.4226 10.4226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2851-0.0000 ( 5520 PWs) bands (ev): -20.7922 -20.7922 -20.7527 -20.7527 -7.1304 -7.1304 -6.3224 -6.3224 -5.5766 -5.5766 -5.3959 -5.3959 -4.8298 -4.8298 -4.5960 -4.5960 -4.5372 -4.5372 -4.4593 -4.4593 -0.3726 -0.3726 0.4235 0.4235 0.9863 0.9863 1.5836 1.5836 1.7794 1.7794 2.5634 2.5634 2.7044 2.7044 2.9215 2.9215 3.0965 3.0965 3.1984 3.1984 3.3425 3.3425 3.4530 3.4530 3.5949 3.5949 3.7116 3.7116 4.7684 4.7684 5.6317 5.6317 8.4033 8.4033 8.7699 8.7699 9.1923 9.1923 9.8367 9.8367 10.0398 10.0398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2851 0.1988 ( 5511 PWs) bands (ev): -20.7864 -20.7864 -20.7585 -20.7585 -7.0304 -7.0304 -6.4700 -6.4700 -5.5466 -5.5466 -5.4172 -5.4172 -4.7879 -4.7879 -4.6240 -4.6240 -4.5270 -4.5270 -4.4673 -4.4673 -0.1509 -0.1509 0.5677 0.5677 1.0573 1.0573 1.4445 1.4445 1.7037 1.7037 2.1440 2.1440 2.5048 2.5048 2.5704 2.5704 2.9630 2.9630 3.2884 3.2884 3.4197 3.4197 3.5228 3.5228 4.0096 4.0096 4.1762 4.1762 4.6255 4.6255 5.4421 5.4421 8.6488 8.6488 8.9786 8.9786 9.2313 9.2313 9.4885 9.4885 10.1761 10.1761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2851-0.3975 ( 5526 PWs) bands (ev): -20.7725 -20.7725 -20.7724 -20.7724 -6.7775 -6.7775 -6.7639 -6.7639 -5.5117 -5.5117 -5.4499 -5.4499 -4.7167 -4.7167 -4.6791 -4.6791 -4.5041 -4.5041 -4.4901 -4.4901 0.3774 0.3774 0.3942 0.3942 1.3682 1.3682 1.3739 1.3739 1.4868 1.4868 1.5297 1.5297 2.3923 2.3923 2.4481 2.4481 3.1149 3.1149 3.2242 3.2242 3.3893 3.3893 3.4343 3.4343 4.4444 4.4444 4.4511 4.4511 4.8496 4.8496 4.9477 4.9477 8.7293 8.7293 8.7323 8.7323 9.6381 9.6381 9.8405 9.8405 10.3645 10.3647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4892-0.0000 ( 5507 PWs) bands (ev): -20.7909 -20.7909 -20.7529 -20.7529 -7.0617 -7.0617 -6.3057 -6.3057 -5.6039 -5.6039 -5.4183 -5.4183 -4.8409 -4.8409 -4.6349 -4.6349 -4.5827 -4.5827 -4.5214 -4.5214 -0.3547 -0.3547 0.4286 0.4286 1.0674 1.0674 1.6081 1.6081 1.7840 1.7840 2.6195 2.6195 2.7207 2.7207 2.9779 2.9779 3.0631 3.0631 3.2083 3.2083 3.3604 3.3604 3.4717 3.4717 3.6047 3.6047 3.6321 3.6321 4.8437 4.8437 5.7627 5.7627 8.4016 8.4016 8.6878 8.6878 9.1344 9.1344 9.2724 9.2724 10.6263 10.6264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4892 0.1988 ( 5517 PWs) bands (ev): -20.7854 -20.7854 -20.7585 -20.7585 -6.9640 -6.9640 -6.4411 -6.4411 -5.5730 -5.5730 -5.4441 -5.4441 -4.8020 -4.8020 -4.6573 -4.6573 -4.5845 -4.5845 -4.5299 -4.5299 -0.1349 -0.1349 0.5759 0.5759 1.1126 1.1126 1.4747 1.4747 1.7171 1.7171 2.1714 2.1714 2.5372 2.5372 2.5946 2.5946 3.0417 3.0417 3.3338 3.3338 3.4212 3.4212 3.5281 3.5281 3.9410 3.9410 4.1392 4.1392 4.7065 4.7065 5.4790 5.4790 8.4367 8.4367 8.9980 8.9980 9.3536 9.3536 9.4473 9.4473 10.0172 10.0172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4892-0.3975 ( 5512 PWs) bands (ev): -20.7719 -20.7719 -20.7719 -20.7719 -6.7240 -6.7240 -6.7104 -6.7104 -5.5419 -5.5419 -5.4815 -5.4815 -4.7477 -4.7477 -4.7033 -4.7033 -4.5593 -4.5593 -4.5528 -4.5528 0.3819 0.3819 0.3955 0.3955 1.3842 1.3842 1.3859 1.3859 1.5623 1.5623 1.5787 1.5787 2.4219 2.4219 2.4769 2.4769 3.2240 3.2240 3.2813 3.2813 3.4022 3.4022 3.4359 3.4359 4.4214 4.4214 4.4437 4.4437 4.8233 4.8233 4.9027 4.9027 8.6398 8.6398 8.6482 8.6482 9.6562 9.6562 9.7514 9.7514 10.3623 10.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3271-0.0000 ( 5504 PWs) bands (ev): -20.7910 -20.7910 -20.7530 -20.7530 -7.0492 -7.0492 -6.2472 -6.2472 -5.6136 -5.6136 -5.4462 -5.4462 -4.8369 -4.8369 -4.6432 -4.6432 -4.6176 -4.6176 -4.5654 -4.5654 -0.3532 -0.3532 0.4354 0.4354 1.1081 1.1081 1.6338 1.6338 1.7771 1.7771 2.6170 2.6170 2.6953 2.6953 2.9593 2.9593 3.1024 3.1024 3.1897 3.1897 3.2980 3.2980 3.4774 3.4774 3.6248 3.6248 3.7493 3.7493 4.8654 4.8654 5.8376 5.8376 8.3981 8.3981 8.6358 8.6358 9.1961 9.1961 9.6747 9.6747 10.3136 10.3136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3271 0.1988 ( 5513 PWs) bands (ev): -20.7854 -20.7854 -20.7586 -20.7586 -6.9495 -6.9495 -6.3944 -6.3944 -5.5816 -5.5816 -5.4674 -5.4674 -4.8028 -4.8028 -4.6671 -4.6671 -4.6228 -4.6228 -4.5555 -4.5555 -0.1399 -0.1399 0.5779 0.5779 1.1354 1.1354 1.4976 1.4976 1.7198 1.7198 2.1746 2.1746 2.5434 2.5434 2.5964 2.5964 3.0600 3.0600 3.3202 3.3202 3.3977 3.3977 3.5285 3.5285 3.9637 3.9637 4.1899 4.1899 4.7675 4.7675 5.5086 5.5086 8.4239 8.4239 8.8843 8.8843 9.4116 9.4116 9.6777 9.6777 10.1920 10.1920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3271-0.3975 ( 5532 PWs) bands (ev): -20.7720 -20.7720 -20.7720 -20.7720 -6.6920 -6.6920 -6.6920 -6.6920 -5.5231 -5.5231 -5.5231 -5.5231 -4.7346 -4.7346 -4.7346 -4.7346 -4.5819 -4.5819 -4.5819 -4.5819 0.3821 0.3821 0.3822 0.3822 1.3830 1.3830 1.3831 1.3831 1.6002 1.6002 1.6003 1.6003 2.4603 2.4603 2.4604 2.4604 3.2427 3.2427 3.2427 3.2427 3.4148 3.4148 3.4149 3.4149 4.5086 4.5086 4.5086 4.5086 4.8640 4.8640 4.8640 4.8640 8.6569 8.6569 8.6569 8.6569 9.6335 9.6335 9.6335 9.6335 10.5786 10.5786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1230-0.0000 ( 5500 PWs) bands (ev): -20.7922 -20.7922 -20.7528 -20.7528 -7.1109 -7.1109 -6.2333 -6.2333 -5.5908 -5.5908 -5.4347 -5.4347 -4.8238 -4.8238 -4.6146 -4.6146 -4.5780 -4.5780 -4.5437 -4.5437 -0.3703 -0.3703 0.4346 0.4346 1.0548 1.0548 1.6229 1.6229 1.7759 1.7759 2.5551 2.5551 2.6552 2.6552 2.9501 2.9501 3.0575 3.0575 3.2085 3.2085 3.2872 3.2872 3.4797 3.4797 3.6487 3.6487 3.8260 3.8260 4.7932 4.7932 5.7308 5.7308 8.5613 8.5613 9.0696 9.0696 9.3911 9.3911 9.5077 9.5077 9.7177 9.7177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1230 0.1988 ( 5517 PWs) bands (ev): -20.7864 -20.7864 -20.7586 -20.7586 -7.0079 -7.0079 -6.3999 -6.3999 -5.5627 -5.5627 -5.4454 -5.4454 -4.7883 -4.7883 -4.6372 -4.6372 -4.5807 -4.5807 -4.5230 -4.5230 -0.1593 -0.1593 0.5713 0.5713 1.1008 1.1008 1.4786 1.4786 1.7114 1.7114 2.1484 2.1484 2.5057 2.5057 2.5844 2.5844 3.0000 3.0000 3.2696 3.2696 3.3775 3.3775 3.5252 3.5252 4.0334 4.0334 4.2553 4.2553 4.7004 4.7004 5.4914 5.4914 8.6767 8.6767 9.0550 9.0550 9.2928 9.2928 9.6763 9.6763 9.9651 9.9651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1230-0.3975 ( 5522 PWs) bands (ev): -20.7725 -20.7725 -20.7725 -20.7725 -6.7358 -6.7358 -6.7299 -6.7299 -5.5103 -5.5103 -5.4818 -5.4818 -4.7119 -4.7119 -4.6979 -4.6979 -4.5536 -4.5536 -4.5416 -4.5416 0.3708 0.3708 0.3778 0.3778 1.3687 1.3687 1.3705 1.3705 1.5515 1.5515 1.5667 1.5667 2.4212 2.4212 2.4566 2.4566 3.1592 3.1592 3.1684 3.1684 3.4028 3.4028 3.4061 3.4061 4.5168 4.5168 4.5225 4.5225 4.9205 4.9205 4.9322 4.9322 8.7518 8.7518 8.7858 8.7858 9.6405 9.6405 9.7859 9.7859 10.5731 10.5737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2041 0.1988 ( 5514 PWs) bands (ev): -20.7885 -20.7885 -20.7585 -20.7585 -7.0146 -7.0146 -6.3975 -6.3975 -5.5588 -5.5588 -5.4360 -5.4360 -4.7875 -4.7875 -4.6209 -4.6209 -4.5636 -4.5636 -4.5195 -4.5195 -0.1539 -0.1539 0.5695 0.5695 1.0848 1.0848 1.4550 1.4550 1.6921 1.6921 2.1747 2.1747 2.4757 2.4757 2.5945 2.5945 2.8896 2.8896 3.2579 3.2579 3.4464 3.4464 3.5837 3.5837 4.1766 4.1766 4.4503 4.4503 4.5906 4.5906 5.4970 5.4970 8.3454 8.3454 8.6271 8.6271 9.1610 9.1610 9.4933 9.4933 9.9063 9.9063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4081 0.1988 ( 5531 PWs) bands (ev): -20.7871 -20.7871 -20.7585 -20.7585 -7.0550 -7.0550 -6.4484 -6.4484 -5.5348 -5.5348 -5.4226 -5.4226 -4.7776 -4.7776 -4.6079 -4.6079 -4.5215 -4.5215 -4.4709 -4.4709 -0.1662 -0.1662 0.5641 0.5641 1.0475 1.0475 1.4462 1.4462 1.7018 1.7018 2.1303 2.1303 2.4841 2.4841 2.5676 2.5676 2.9436 2.9436 3.2478 3.2478 3.3827 3.3827 3.5214 3.5214 4.0680 4.0680 4.2405 4.2405 4.6407 4.6407 5.4690 5.4690 8.5464 8.5464 8.9867 8.9867 9.3307 9.3307 9.8281 9.8281 10.1273 10.1273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.0405 0.1988 ( 5514 PWs) bands (ev): -20.7885 -20.7885 -20.7585 -20.7585 -7.0146 -7.0146 -6.3975 -6.3975 -5.5588 -5.5588 -5.4360 -5.4360 -4.7875 -4.7875 -4.6209 -4.6209 -4.5636 -4.5636 -4.5195 -4.5195 -0.1539 -0.1539 0.5695 0.5695 1.0848 1.0848 1.4550 1.4550 1.6921 1.6921 2.1747 2.1747 2.4757 2.4757 2.5945 2.5945 2.8896 2.8896 3.2579 3.2579 3.4464 3.4464 3.5837 3.5837 4.1766 4.1766 4.4503 4.4503 4.5906 4.5906 5.4970 5.4970 8.3454 8.3454 8.6271 8.6271 9.1609 9.1609 9.4933 9.4933 9.9063 9.9063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.2446 0.1988 ( 5512 PWs) bands (ev): -20.7877 -20.7877 -20.7584 -20.7584 -7.0343 -7.0343 -6.4683 -6.4683 -5.5443 -5.5443 -5.4115 -5.4115 -4.7885 -4.7885 -4.6122 -4.6122 -4.5101 -4.5101 -4.4720 -4.4720 -0.1470 -0.1470 0.5651 0.5651 1.0486 1.0486 1.4288 1.4288 1.6908 1.6908 2.1617 2.1617 2.4843 2.4843 2.5664 2.5664 2.8983 2.8983 3.2610 3.2610 3.4695 3.4695 3.5815 3.5815 4.1222 4.1222 4.3070 4.3070 4.5298 4.5298 5.4328 5.4328 8.4785 8.4785 8.7842 8.7842 9.0950 9.0950 9.3453 9.3453 10.1032 10.1032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4486 0.1988 ( 5511 PWs) bands (ev): -20.7864 -20.7864 -20.7585 -20.7585 -7.0304 -7.0304 -6.4700 -6.4700 -5.5466 -5.5466 -5.4172 -5.4172 -4.7879 -4.7879 -4.6240 -4.6240 -4.5270 -4.5270 -4.4673 -4.4673 -0.1509 -0.1509 0.5677 0.5677 1.0573 1.0573 1.4445 1.4445 1.7037 1.7037 2.1440 2.1440 2.5048 2.5048 2.5704 2.5704 2.9630 2.9630 3.2884 3.2884 3.4197 3.4197 3.5228 3.5228 4.0096 4.0096 4.1762 4.1762 4.6255 4.6255 5.4421 5.4421 8.6488 8.6488 8.9786 8.9786 9.2313 9.2313 9.4885 9.4885 10.1761 10.1761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3676 0.1988 ( 5517 PWs) bands (ev): -20.7864 -20.7864 -20.7586 -20.7586 -7.0079 -7.0079 -6.3999 -6.3999 -5.5627 -5.5627 -5.4454 -5.4454 -4.7883 -4.7883 -4.6372 -4.6372 -4.5807 -4.5807 -4.5230 -4.5230 -0.1593 -0.1593 0.5713 0.5713 1.1008 1.1008 1.4786 1.4786 1.7114 1.7114 2.1484 2.1484 2.5057 2.5057 2.5844 2.5844 3.0000 3.0000 3.2696 3.2696 3.3775 3.3775 3.5251 3.5251 4.0334 4.0334 4.2553 4.2553 4.7004 4.7004 5.4914 5.4914 8.6767 8.6767 9.0550 9.0550 9.2928 9.2928 9.6763 9.6763 9.9651 9.9651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1635 0.1988 ( 5500 PWs) bands (ev): -20.7877 -20.7877 -20.7586 -20.7586 -6.9971 -6.9971 -6.3503 -6.3503 -5.5770 -5.5770 -5.4566 -5.4566 -4.7913 -4.7913 -4.6502 -4.6502 -4.5998 -4.5998 -4.5394 -4.5394 -0.1619 -0.1619 0.5763 0.5763 1.1151 1.1151 1.4898 1.4898 1.7031 1.7031 2.1574 2.1574 2.4825 2.4825 2.6027 2.6027 2.9484 2.9484 3.2675 3.2675 3.4150 3.4150 3.5432 3.5432 4.1178 4.1178 4.4551 4.4551 4.6547 4.6547 5.5065 5.5065 8.6689 8.6689 9.0085 9.0085 9.1907 9.1907 9.3963 9.3963 9.7802 9.7802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.0810 0.1988 ( 5531 PWs) bands (ev): -20.7871 -20.7871 -20.7585 -20.7585 -7.0550 -7.0550 -6.4484 -6.4484 -5.5348 -5.5348 -5.4226 -5.4226 -4.7776 -4.7776 -4.6079 -4.6079 -4.5215 -4.5215 -4.4709 -4.4709 -0.1662 -0.1662 0.5642 0.5642 1.0475 1.0475 1.4462 1.4462 1.7018 1.7018 2.1303 2.1303 2.4842 2.4842 2.5676 2.5676 2.9436 2.9436 3.2478 3.2478 3.3826 3.3826 3.5214 3.5214 4.0680 4.0680 4.2405 4.2405 4.6407 4.6407 5.4690 5.4690 8.5464 8.5464 8.9867 8.9867 9.3307 9.3307 9.8281 9.8282 10.1273 10.1273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.2851 0.1988 ( 5511 PWs) bands (ev): -20.7864 -20.7864 -20.7585 -20.7585 -7.0304 -7.0304 -6.4700 -6.4700 -5.5466 -5.5466 -5.4172 -5.4172 -4.7879 -4.7879 -4.6240 -4.6240 -4.5270 -4.5270 -4.4673 -4.4673 -0.1509 -0.1509 0.5677 0.5677 1.0573 1.0573 1.4445 1.4445 1.7037 1.7037 2.1440 2.1440 2.5048 2.5048 2.5704 2.5704 2.9630 2.9630 3.2884 3.2884 3.4196 3.4196 3.5229 3.5229 4.0096 4.0096 4.1762 4.1762 4.6255 4.6255 5.4421 5.4421 8.6488 8.6488 8.9786 8.9786 9.2313 9.2313 9.4885 9.4885 10.1761 10.1761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.4892 0.1988 ( 5517 PWs) bands (ev): -20.7854 -20.7854 -20.7585 -20.7585 -6.9640 -6.9640 -6.4411 -6.4411 -5.5730 -5.5730 -5.4441 -5.4441 -4.8020 -4.8020 -4.6573 -4.6573 -4.5845 -4.5845 -4.5299 -4.5299 -0.1349 -0.1349 0.5759 0.5759 1.1126 1.1126 1.4747 1.4747 1.7171 1.7171 2.1714 2.1714 2.5372 2.5372 2.5946 2.5946 3.0417 3.0417 3.3338 3.3338 3.4212 3.4212 3.5281 3.5281 3.9410 3.9410 4.1392 4.1392 4.7065 4.7065 5.4790 5.4790 8.4367 8.4367 8.9980 8.9980 9.3536 9.3536 9.4473 9.4473 10.0172 10.0172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.3271 0.1988 ( 5513 PWs) bands (ev): -20.7854 -20.7854 -20.7586 -20.7586 -6.9495 -6.9495 -6.3944 -6.3944 -5.5816 -5.5816 -5.4674 -5.4674 -4.8028 -4.8028 -4.6671 -4.6671 -4.6228 -4.6228 -4.5555 -4.5555 -0.1399 -0.1399 0.5779 0.5779 1.1354 1.1354 1.4976 1.4976 1.7198 1.7198 2.1746 2.1746 2.5434 2.5434 2.5964 2.5964 3.0600 3.0600 3.3202 3.3202 3.3977 3.3977 3.5284 3.5284 3.9637 3.9637 4.1899 4.1899 4.7675 4.7675 5.5086 5.5086 8.4239 8.4239 8.8843 8.8843 9.4116 9.4116 9.6777 9.6777 10.1920 10.1920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1230 0.1988 ( 5517 PWs) bands (ev): -20.7864 -20.7864 -20.7586 -20.7586 -7.0079 -7.0079 -6.3999 -6.3999 -5.5627 -5.5627 -5.4454 -5.4454 -4.7883 -4.7883 -4.6372 -4.6372 -4.5807 -4.5807 -4.5230 -4.5230 -0.1593 -0.1593 0.5713 0.5713 1.1008 1.1008 1.4786 1.4786 1.7114 1.7114 2.1484 2.1484 2.5057 2.5057 2.5844 2.5844 3.0000 3.0000 3.2696 3.2696 3.3775 3.3775 3.5251 3.5251 4.0334 4.0334 4.2553 4.2553 4.7004 4.7004 5.4914 5.4914 8.6767 8.6767 9.0550 9.0550 9.2928 9.2928 9.6763 9.6763 9.9651 9.9651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8014 ev ! total energy = -330.75975675 Ry Harris-Foulkes estimate = -330.75975675 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -65.33630698 Ry hartree contribution = 63.01967917 Ry xc contribution = -112.52316303 Ry ewald contribution = -215.91996591 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file RbAuS.save init_run : 3.54s CPU 3.79s WALL ( 1 calls) electrons : 106.69s CPU 110.29s WALL ( 1 calls) Called by init_run: wfcinit : 2.91s CPU 3.00s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 88.46s CPU 89.50s WALL ( 11 calls) sum_band : 16.04s CPU 17.33s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 2.12s CPU 3.48s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.38s WALL ( 1173 calls) cegterg : 83.09s CPU 83.94s WALL ( 561 calls) Called by sum_band: sum_band:bec : 3.69s CPU 3.67s WALL ( 561 calls) addusdens : 1.61s CPU 2.77s WALL ( 11 calls) Called by *egterg: h_psi : 56.22s CPU 56.93s WALL ( 2401 calls) s_psi : 4.56s CPU 4.59s WALL ( 2401 calls) g_psi : 0.12s CPU 0.13s WALL ( 1789 calls) cdiaghg : 16.42s CPU 16.44s WALL ( 2299 calls) cegterg:over : 2.88s CPU 2.98s WALL ( 1789 calls) cegterg:upda : 2.32s CPU 2.33s WALL ( 1789 calls) cegterg:last : 0.93s CPU 0.97s WALL ( 607 calls) cdiaghg:chol : 0.99s CPU 0.97s WALL ( 2299 calls) cdiaghg:inve : 0.64s CPU 0.61s WALL ( 2299 calls) cdiaghg:para : 0.94s CPU 1.01s WALL ( 4598 calls) Called by h_psi: h_psi:vloc : 46.36s CPU 47.06s WALL ( 2401 calls) h_psi:vnl : 9.69s CPU 9.69s WALL ( 2401 calls) add_vuspsi : 5.30s CPU 5.28s WALL ( 2401 calls) General routines calbec : 5.82s CPU 5.85s WALL ( 2962 calls) fft : 0.36s CPU 0.39s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 48.55s CPU 49.40s WALL ( 481484 calls) interpolate : 0.08s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 16.40s CPU 16.64s WALL ( 481907 calls) PWSCF : 1m55.99s CPU 2m 1.96s WALL This run was terminated on: 13:36:51 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=