Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:47:42 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 74 61 17 2611 1951 292 Max 75 62 18 2612 1965 295 Sum 2677 2199 619 94003 70557 10595 bravais-lattice index = 14 lattice parameter (alat) = 10.7413 a.u. unit-cell volume = 953.6810 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 5 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 10.741265 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.438214 celldm(5)= 0.438214 celldm(6)= 0.438214 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.438214 0.898871 0.000000 ) a(3) = ( 0.438214 0.273880 0.856130 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.487516 -0.355896 ) b(2) = ( 0.000000 1.112507 -0.355896 ) b(3) = ( 0.000000 0.000000 1.168047 ) 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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. # 4 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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. # 5 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) Te 6.00 127.60000 Te( 1.00) H 1.00 1.00790 H( 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 0.2336094), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4672188), wk = 0.0160000 k( 4) = ( 0.0000000 0.2225014 -0.0711792), wk = 0.0160000 k( 5) = ( 0.0000000 0.2225014 0.1624302), wk = 0.0160000 k( 6) = ( 0.0000000 0.2225014 0.3960396), wk = 0.0160000 k( 7) = ( 0.0000000 0.2225014 -0.5383980), wk = 0.0160000 k( 8) = ( 0.0000000 0.2225014 -0.3047886), wk = 0.0160000 k( 9) = ( 0.0000000 0.4450028 -0.1423584), wk = 0.0160000 k( 10) = ( 0.0000000 0.4450028 0.0912510), wk = 0.0160000 k( 11) = ( 0.0000000 0.4450028 0.3248604), wk = 0.0160000 k( 12) = ( 0.0000000 0.4450028 -0.6095772), wk = 0.0160000 k( 13) = ( 0.0000000 0.4450028 -0.3759678), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0975032 -0.0711792), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0975032 0.1624302), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0975032 0.3960396), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0975032 -0.5383980), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0975032 -0.3047886), wk = 0.0160000 k( 19) = ( 0.2000000 0.1249982 -0.1423584), wk = 0.0160000 k( 20) = ( 0.2000000 0.1249982 0.0912510), wk = 0.0160000 k( 21) = ( 0.2000000 0.1249982 0.3248604), wk = 0.0160000 k( 22) = ( 0.2000000 0.1249982 -0.6095772), wk = 0.0160000 k( 23) = ( 0.2000000 0.1249982 -0.3759678), wk = 0.0160000 k( 24) = ( 0.2000000 0.3474996 -0.2135376), wk = 0.0160000 k( 25) = ( 0.2000000 0.3474996 0.0200718), wk = 0.0160000 k( 26) = ( 0.2000000 0.3474996 0.2536812), wk = 0.0160000 k( 27) = ( 0.2000000 0.3474996 -0.6807564), wk = 0.0160000 k( 28) = ( 0.2000000 0.3474996 -0.4471470), wk = 0.0160000 k( 29) = ( 0.2000000 -0.5425061 0.0711792), wk = 0.0160000 k( 30) = ( 0.2000000 -0.5425061 0.3047886), wk = 0.0160000 k( 31) = ( 0.2000000 -0.5425061 0.5383980), wk = 0.0160000 k( 32) = ( 0.2000000 -0.5425061 -0.3960396), wk = 0.0160000 k( 33) = ( 0.2000000 -0.5425061 -0.1624302), wk = 0.0160000 k( 34) = ( 0.2000000 -0.3200046 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.3200046 0.2336094), wk = 0.0160000 k( 36) = ( 0.2000000 -0.3200046 0.4672188), wk = 0.0160000 k( 37) = ( 0.2000000 -0.3200046 -0.4672188), wk = 0.0160000 k( 38) = ( 0.2000000 -0.3200046 -0.2336094), wk = 0.0160000 k( 39) = ( 0.4000000 -0.1950065 -0.1423584), wk = 0.0160000 k( 40) = ( 0.4000000 -0.1950065 0.0912510), wk = 0.0160000 k( 41) = ( 0.4000000 -0.1950065 0.3248604), wk = 0.0160000 k( 42) = ( 0.4000000 -0.1950065 -0.6095772), wk = 0.0160000 k( 43) = ( 0.4000000 -0.1950065 -0.3759678), wk = 0.0160000 k( 44) = ( 0.4000000 0.0274950 -0.2135376), wk = 0.0160000 k( 45) = ( 0.4000000 0.0274950 0.0200718), wk = 0.0160000 k( 46) = ( 0.4000000 0.0274950 0.2536812), wk = 0.0160000 k( 47) = ( 0.4000000 0.0274950 -0.6807564), wk = 0.0160000 k( 48) = ( 0.4000000 0.0274950 -0.4471470), wk = 0.0160000 k( 49) = ( 0.4000000 0.2499964 -0.2847168), wk = 0.0160000 k( 50) = ( 0.4000000 0.2499964 -0.0511074), wk = 0.0160000 k( 51) = ( 0.4000000 0.2499964 0.1825021), wk = 0.0160000 k( 52) = ( 0.4000000 0.2499964 -0.7519356), wk = 0.0160000 k( 53) = ( 0.4000000 0.2499964 -0.5183262), wk = 0.0160000 k( 54) = ( 0.4000000 -0.6400093 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.6400093 0.2336094), wk = 0.0160000 k( 56) = ( 0.4000000 -0.6400093 0.4672188), wk = 0.0160000 k( 57) = ( 0.4000000 -0.6400093 -0.4672188), wk = 0.0160000 k( 58) = ( 0.4000000 -0.6400093 -0.2336094), wk = 0.0160000 k( 59) = ( 0.4000000 -0.4175079 -0.0711792), wk = 0.0160000 k( 60) = ( 0.4000000 -0.4175079 0.1624302), wk = 0.0160000 k( 61) = ( 0.4000000 -0.4175079 0.3960396), wk = 0.0160000 k( 62) = ( 0.4000000 -0.4175079 -0.5383980), wk = 0.0160000 k( 63) = ( 0.4000000 -0.4175079 -0.3047886), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 94003 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 70557 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 506, 76) NL pseudopotentials 0.61 Mb ( 253, 158) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2611) G-vector shells 0.02 Mb ( 2169) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.35 Mb ( 506, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.37 Mb ( 158, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.99343, renormalised to 64.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 11.0 secs per-process dynamical memory: 3.9 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 33.7 secs total energy = -375.05461238 Ry Harris-Foulkes estimate = -376.83994718 Ry estimated scf accuracy < 2.44452069 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-03, avg # of iterations = 3.3 total cpu time spent up to now is 61.2 secs total energy = -375.74621459 Ry Harris-Foulkes estimate = -376.93160024 Ry estimated scf accuracy < 2.42759869 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-03, avg # of iterations = 1.0 total cpu time spent up to now is 79.7 secs total energy = -375.90138382 Ry Harris-Foulkes estimate = -376.00307244 Ry estimated scf accuracy < 0.25228713 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-04, avg # of iterations = 3.4 total cpu time spent up to now is 108.4 secs total energy = -376.25475196 Ry Harris-Foulkes estimate = -376.28821612 Ry estimated scf accuracy < 0.21123407 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 126.9 secs total energy = -376.22595282 Ry Harris-Foulkes estimate = -376.25953644 Ry estimated scf accuracy < 0.13917539 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 2.0 total cpu time spent up to now is 145.9 secs total energy = -376.22842629 Ry Harris-Foulkes estimate = -376.23536236 Ry estimated scf accuracy < 0.03905079 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-05, avg # of iterations = 2.2 total cpu time spent up to now is 165.3 secs total energy = -376.23100009 Ry Harris-Foulkes estimate = -376.23111507 Ry estimated scf accuracy < 0.01767636 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 1.2 total cpu time spent up to now is 183.6 secs total energy = -376.23128996 Ry Harris-Foulkes estimate = -376.23151727 Ry estimated scf accuracy < 0.01552109 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-05, avg # of iterations = 1.0 total cpu time spent up to now is 202.0 secs total energy = -376.23140095 Ry Harris-Foulkes estimate = -376.23157756 Ry estimated scf accuracy < 0.01351738 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-05, avg # of iterations = 1.0 total cpu time spent up to now is 220.6 secs total energy = -376.22996504 Ry Harris-Foulkes estimate = -376.23158025 Ry estimated scf accuracy < 0.01240782 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-05, avg # of iterations = 1.0 total cpu time spent up to now is 238.7 secs total energy = -376.22932010 Ry Harris-Foulkes estimate = -376.23020780 Ry estimated scf accuracy < 0.00810683 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 2.1 total cpu time spent up to now is 257.0 secs total energy = -376.22930716 Ry Harris-Foulkes estimate = -376.22969183 Ry estimated scf accuracy < 0.00432233 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-06, avg # of iterations = 2.0 total cpu time spent up to now is 275.6 secs total energy = -376.22895033 Ry Harris-Foulkes estimate = -376.22938900 Ry estimated scf accuracy < 0.00308021 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-06, avg # of iterations = 3.9 total cpu time spent up to now is 294.7 secs total energy = -376.22902234 Ry Harris-Foulkes estimate = -376.22909253 Ry estimated scf accuracy < 0.00152924 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-06, avg # of iterations = 3.1 total cpu time spent up to now is 313.7 secs total energy = -376.22901133 Ry Harris-Foulkes estimate = -376.22905378 Ry estimated scf accuracy < 0.00121049 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-06, avg # of iterations = 1.3 total cpu time spent up to now is 333.0 secs total energy = -376.22860571 Ry Harris-Foulkes estimate = -376.22902740 Ry estimated scf accuracy < 0.00101132 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 3.8 total cpu time spent up to now is 355.0 secs total energy = -376.22880042 Ry Harris-Foulkes estimate = -376.22879420 Ry estimated scf accuracy < 0.00002055 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-08, avg # of iterations = 4.0 total cpu time spent up to now is 383.4 secs total energy = -376.22881778 Ry Harris-Foulkes estimate = -376.22882602 Ry estimated scf accuracy < 0.00002038 Ry iteration # 19 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-08, avg # of iterations = 1.8 total cpu time spent up to now is 401.2 secs total energy = -376.22881830 Ry Harris-Foulkes estimate = -376.22881935 Ry estimated scf accuracy < 0.00000429 Ry iteration # 20 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-09, avg # of iterations = 3.0 total cpu time spent up to now is 427.3 secs total energy = -376.22882010 Ry Harris-Foulkes estimate = -376.22882040 Ry estimated scf accuracy < 0.00000107 Ry iteration # 21 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 3.0 total cpu time spent up to now is 453.8 secs total energy = -376.22882034 Ry Harris-Foulkes estimate = -376.22882081 Ry estimated scf accuracy < 0.00000245 Ry iteration # 22 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 1.0 total cpu time spent up to now is 472.2 secs total energy = -376.22882007 Ry Harris-Foulkes estimate = -376.22882038 Ry estimated scf accuracy < 0.00000147 Ry iteration # 23 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 2.0 total cpu time spent up to now is 491.0 secs total energy = -376.22882003 Ry Harris-Foulkes estimate = -376.22882017 Ry estimated scf accuracy < 0.00000049 Ry iteration # 24 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-10, avg # of iterations = 3.0 total cpu time spent up to now is 510.7 secs total energy = -376.22882003 Ry Harris-Foulkes estimate = -376.22882008 Ry estimated scf accuracy < 0.00000011 Ry iteration # 25 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 3.1 total cpu time spent up to now is 537.6 secs total energy = -376.22882008 Ry Harris-Foulkes estimate = -376.22882008 Ry estimated scf accuracy < 0.00000001 Ry iteration # 26 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-11, avg # of iterations = 1.4 total cpu time spent up to now is 555.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8777 PWs) bands (ev): -46.3809 -46.3809 -19.2216 -19.2216 -18.4547 -18.4547 -18.2888 -18.2888 -18.2815 -18.2815 -17.9914 -17.9914 -16.5058 -16.5058 -16.4746 -16.4746 -15.6806 -15.6806 -14.9775 -14.9775 -14.9540 -14.9540 -8.4399 -8.4399 -5.2805 -5.2805 -5.1796 -5.1796 -4.1512 -4.1512 -2.8447 -2.8447 -2.8175 -2.8175 -2.3200 -2.3200 -1.8927 -1.8927 -1.7963 -1.7963 -1.3881 -1.3881 -0.1271 -0.1271 -0.0140 -0.0140 0.0058 0.0058 0.3848 0.3848 0.3986 0.3986 0.6957 0.6957 0.6972 0.6972 0.7420 0.7420 1.3966 1.3966 1.4108 1.4108 1.4438 1.4438 5.1685 5.1685 9.1994 9.1994 9.9934 9.9934 10.7257 10.7257 11.0672 11.0672 11.5258 11.5259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2336 ( 8806 PWs) bands (ev): -46.3809 -46.3809 -19.1929 -19.1922 -18.4737 -18.4446 -18.3287 -18.2989 -18.2727 -18.2588 -18.0178 -18.0015 -16.5417 -16.5316 -16.4486 -16.4437 -15.7387 -15.7238 -14.9735 -14.9716 -14.9191 -14.9145 -8.4021 -8.3997 -5.2411 -5.1757 -5.0878 -5.0173 -4.2091 -4.1702 -3.1939 -3.1669 -2.7145 -2.6984 -2.4186 -2.3792 -1.9819 -1.9204 -1.5903 -1.5383 -1.3804 -1.3749 -0.1489 -0.1378 -0.0421 -0.0340 0.0712 0.0817 0.2767 0.2842 0.3236 0.3283 0.5800 0.5868 0.6958 0.6995 0.7784 0.7833 1.3278 1.3322 1.4242 1.4268 1.4603 1.4615 5.5137 5.5192 9.0617 9.0996 9.9982 10.0968 10.5208 10.5633 10.7330 10.8306 11.4471 11.4847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4672 ( 8805 PWs) bands (ev): -46.3809 -46.3809 -19.1409 -19.1403 -18.4862 -18.4654 -18.3454 -18.3234 -18.2614 -18.2516 -18.0432 -18.0309 -16.6065 -16.6009 -16.3770 -16.3729 -15.8146 -15.8057 -14.9785 -14.9778 -14.8563 -14.8534 -8.3352 -8.3336 -5.0971 -5.0650 -4.8227 -4.7782 -4.2509 -4.2238 -3.6127 -3.5962 -2.7269 -2.7209 -2.4130 -2.4018 -1.9863 -1.9519 -1.5872 -1.5668 -1.1518 -1.1437 -0.3581 -0.3485 0.0164 0.0307 0.1019 0.1081 0.2303 0.2359 0.3010 0.3091 0.4805 0.4913 0.6593 0.6638 0.7327 0.7359 1.2791 1.2809 1.4460 1.4480 1.4825 1.4841 6.0187 6.0220 9.0846 9.1066 9.8163 9.9231 10.0867 10.2112 10.6335 10.6737 11.4989 11.5267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2225-0.0712 ( 8806 PWs) bands (ev): -46.3809 -46.3809 -19.1929 -19.1922 -18.4737 -18.4446 -18.3287 -18.2989 -18.2727 -18.2588 -18.0178 -18.0015 -16.5417 -16.5315 -16.4486 -16.4437 -15.7387 -15.7238 -14.9735 -14.9716 -14.9191 -14.9145 -8.4021 -8.3997 -5.2411 -5.1757 -5.0879 -5.0173 -4.2091 -4.1702 -3.1939 -3.1669 -2.7145 -2.6984 -2.4186 -2.3792 -1.9819 -1.9204 -1.5903 -1.5383 -1.3804 -1.3749 -0.1489 -0.1378 -0.0421 -0.0340 0.0713 0.0817 0.2767 0.2843 0.3236 0.3283 0.5800 0.5868 0.6957 0.6994 0.7784 0.7833 1.3278 1.3322 1.4242 1.4268 1.4603 1.4615 5.5137 5.5192 9.0617 9.0996 9.9982 10.0968 10.5208 10.5633 10.7330 10.8306 11.4471 11.4847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2225 0.1624 ( 8829 PWs) bands (ev): -46.3809 -46.3809 -19.1913 -19.1908 -18.4673 -18.4472 -18.3166 -18.2984 -18.2705 -18.2579 -18.0005 -17.9888 -16.5425 -16.5338 -16.4881 -16.4816 -15.7904 -15.7746 -14.9513 -14.9443 -14.8887 -14.8879 -8.3300 -8.3276 -5.2997 -5.2184 -5.0504 -4.9566 -4.1950 -4.1499 -3.3706 -3.3357 -2.6774 -2.6332 -2.5184 -2.4793 -1.9235 -1.8543 -1.5019 -1.4503 -1.2578 -1.2357 -0.2255 -0.2218 -0.0735 -0.0618 -0.0002 0.0156 0.2484 0.2532 0.3633 0.3682 0.5178 0.5256 0.6788 0.6802 0.8048 0.8084 1.3675 1.3716 1.4139 1.4154 1.4646 1.4656 5.6369 5.6422 9.0387 9.0739 9.8703 9.9670 10.3524 10.4538 10.8138 10.8619 11.4165 11.4273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2225 0.3960 ( 8820 PWs) bands (ev): -46.3809 -46.3809 -19.1512 -19.1507 -18.4810 -18.4504 -18.3498 -18.2965 -18.2656 -18.2504 -18.0167 -17.9997 -16.6009 -16.5753 -16.4642 -16.4397 -15.8669 -15.8563 -14.9447 -14.9395 -14.8268 -14.8259 -8.2521 -8.2489 -5.2346 -5.1569 -4.8218 -4.7107 -4.2581 -4.2052 -3.6117 -3.5924 -2.8559 -2.8199 -2.5504 -2.5165 -1.8226 -1.7963 -1.3865 -1.3558 -1.0868 -1.0704 -0.3284 -0.3139 -0.2170 -0.2086 0.0339 0.0510 0.1205 0.1231 0.4124 0.4193 0.4652 0.4722 0.6611 0.6658 0.7552 0.7591 1.3356 1.3443 1.4264 1.4326 1.4930 1.4963 6.0317 6.0346 9.1542 9.1778 9.7436 9.7868 10.1530 10.2338 10.4895 10.6394 11.3644 11.3816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2225-0.5384 ( 8821 PWs) bands (ev): -46.3809 -46.3809 -19.1259 -19.1246 -18.4988 -18.4537 -18.3773 -18.2992 -18.2657 -18.2485 -18.0399 -18.0185 -16.6332 -16.6069 -16.3956 -16.3691 -15.8832 -15.8684 -14.9493 -14.9455 -14.8277 -14.8222 -8.2764 -8.2727 -5.1125 -5.0278 -4.7932 -4.6832 -4.3330 -4.3178 -3.4805 -3.4472 -2.9645 -2.9354 -2.5163 -2.4862 -1.7523 -1.7391 -1.6316 -1.6041 -1.1172 -1.1053 -0.3874 -0.3780 -0.0776 -0.0661 0.0086 0.0122 0.1683 0.1889 0.3935 0.4008 0.5147 0.5249 0.6192 0.6230 0.7444 0.7459 1.2971 1.3052 1.4394 1.4441 1.4940 1.4985 6.1545 6.1591 9.0739 9.1072 9.6910 9.7685 10.2645 10.3076 10.5360 10.5801 11.4427 11.4940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2225-0.3048 ( 8815 PWs) bands (ev): -46.3809 -46.3809 -19.1537 -19.1523 -18.4922 -18.4476 -18.3644 -18.3043 -18.2703 -18.2503 -18.0417 -18.0193 -16.5834 -16.5557 -16.4167 -16.3912 -15.8052 -15.7825 -14.9548 -14.9516 -14.8923 -14.8840 -8.3708 -8.3667 -5.1493 -5.1070 -4.8851 -4.8374 -4.3191 -4.2795 -3.1594 -3.1060 -2.9924 -2.9598 -2.4765 -2.4325 -1.8224 -1.7750 -1.6601 -1.6165 -1.3195 -1.3003 -0.2843 -0.2705 -0.0505 -0.0397 0.0837 0.0903 0.2395 0.2502 0.3488 0.3524 0.5556 0.5601 0.6397 0.6426 0.7945 0.7997 1.2790 1.2858 1.4348 1.4406 1.4709 1.4732 5.8615 5.8691 8.9702 9.0023 9.8957 9.9393 10.4471 10.5007 10.8733 10.9303 11.1940 11.2856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4450-0.1424 ( 8805 PWs) bands (ev): -46.3809 -46.3809 -19.1409 -19.1403 -18.4862 -18.4654 -18.3454 -18.3234 -18.2614 -18.2516 -18.0432 -18.0309 -16.6064 -16.6008 -16.3771 -16.3730 -15.8146 -15.8057 -14.9785 -14.9778 -14.8563 -14.8534 -8.3352 -8.3336 -5.0971 -5.0649 -4.8227 -4.7783 -4.2509 -4.2238 -3.6127 -3.5962 -2.7269 -2.7209 -2.4130 -2.4018 -1.9862 -1.9519 -1.5872 -1.5668 -1.1518 -1.1437 -0.3581 -0.3484 0.0164 0.0307 0.1019 0.1081 0.2304 0.2359 0.3011 0.3091 0.4805 0.4913 0.6592 0.6638 0.7327 0.7359 1.2791 1.2808 1.4461 1.4481 1.4825 1.4841 6.0187 6.0220 9.0846 9.1066 9.8163 9.9231 10.0867 10.2112 10.6335 10.6737 11.4989 11.5268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4450 0.0913 ( 8820 PWs) bands (ev): -46.3809 -46.3809 -19.1516 -19.1511 -18.4805 -18.4505 -18.3473 -18.2989 -18.2646 -18.2490 -18.0163 -17.9996 -16.6326 -16.6105 -16.4267 -16.4034 -15.8722 -15.8563 -14.9493 -14.9439 -14.8250 -14.8232 -8.2497 -8.2486 -5.1358 -5.0755 -4.9672 -4.9018 -4.2039 -4.1681 -3.5856 -3.5598 -2.7743 -2.7239 -2.5059 -2.4984 -1.9282 -1.8723 -1.5002 -1.4668 -1.0266 -1.0099 -0.4948 -0.4881 0.0018 0.0090 0.0470 0.0534 0.0986 0.1089 0.3419 0.3513 0.5355 0.5457 0.6238 0.6264 0.7886 0.7936 1.3218 1.3275 1.4443 1.4496 1.4869 1.4918 6.0335 6.0389 9.0153 9.0708 9.5267 9.5853 10.4568 10.5262 10.9997 11.0783 11.2586 11.3067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4450 0.3249 ( 8825 PWs) bands (ev): -46.3809 -46.3809 -19.1434 -19.1430 -18.4679 -18.4618 -18.3220 -18.3159 -18.2544 -18.2502 -17.9843 -17.9804 -16.6129 -16.6069 -16.5029 -16.4971 -15.9404 -15.9303 -14.9241 -14.9209 -14.7638 -14.7633 -8.1334 -8.1316 -5.2293 -5.1852 -4.8479 -4.7869 -4.2164 -4.1904 -3.5374 -3.5201 -3.0824 -3.0459 -2.5739 -2.5625 -1.7994 -1.7859 -1.1421 -1.1079 -0.9905 -0.9748 -0.4860 -0.4755 -0.2713 -0.2609 -0.0418 -0.0297 0.0561 0.0587 0.2885 0.2971 0.5534 0.5562 0.6452 0.6471 0.8053 0.8078 1.3705 1.3722 1.4262 1.4284 1.5079 1.5095 6.1779 6.1809 9.1330 9.1685 9.5517 9.5851 10.3611 10.4451 10.5158 10.6223 11.5123 11.5262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4450-0.6096 ( 8825 PWs) bands (ev): -46.3809 -46.3809 -19.1277 -19.1270 -18.4891 -18.4475 -18.3662 -18.2902 -18.2633 -18.2464 -18.0055 -17.9860 -16.6561 -16.6231 -16.4613 -16.4281 -15.9502 -15.9428 -14.9251 -14.9245 -14.7651 -14.7609 -8.1508 -8.1476 -5.1630 -5.0889 -4.8637 -4.7734 -4.2256 -4.1997 -3.4742 -3.4571 -3.1553 -3.1475 -2.5415 -2.5320 -1.8224 -1.8187 -1.2696 -1.2489 -1.0279 -1.0142 -0.4076 -0.3977 -0.2394 -0.2338 -0.0383 -0.0223 0.0869 0.0966 0.3346 0.3383 0.5125 0.5188 0.6242 0.6265 0.7959 0.7976 1.3314 1.3424 1.4283 1.4348 1.5147 1.5187 6.2459 6.2483 9.1462 9.2190 9.4783 9.5653 10.3983 10.4487 10.5429 10.5842 11.4487 11.5045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4450-0.3760 ( 8821 PWs) bands (ev): -46.3809 -46.3809 -19.1258 -19.1249 -18.4982 -18.4548 -18.3761 -18.2995 -18.2666 -18.2477 -18.0391 -18.0184 -16.6414 -16.6129 -16.3880 -16.3602 -15.8846 -15.8696 -14.9497 -14.9461 -14.8279 -14.8216 -8.2767 -8.2731 -5.0817 -5.0097 -4.8494 -4.7657 -4.2522 -4.2249 -3.5688 -3.5521 -2.8891 -2.8665 -2.4553 -2.4337 -1.9126 -1.9015 -1.5846 -1.5498 -1.0849 -1.0684 -0.4524 -0.4364 -0.0980 -0.0926 0.1212 0.1284 0.2226 0.2351 0.3860 0.3921 0.4905 0.4957 0.5649 0.5676 0.7742 0.7801 1.2752 1.2827 1.4436 1.4488 1.4902 1.4963 6.1604 6.1648 9.0949 9.1608 9.4657 9.5364 10.3903 10.4309 10.8761 10.9562 11.2156 11.2414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0975-0.0712 ( 8806 PWs) bands (ev): -46.3809 -46.3809 -19.1929 -19.1922 -18.4737 -18.4446 -18.3287 -18.2989 -18.2727 -18.2588 -18.0178 -18.0015 -16.5417 -16.5316 -16.4485 -16.4437 -15.7387 -15.7238 -14.9735 -14.9717 -14.9190 -14.9144 -8.4021 -8.3997 -5.2411 -5.1757 -5.0879 -5.0173 -4.2091 -4.1702 -3.1939 -3.1669 -2.7145 -2.6984 -2.4186 -2.3792 -1.9819 -1.9204 -1.5903 -1.5383 -1.3804 -1.3749 -0.1489 -0.1377 -0.0421 -0.0340 0.0712 0.0817 0.2767 0.2843 0.3236 0.3283 0.5800 0.5868 0.6958 0.6995 0.7784 0.7833 1.3279 1.3322 1.4242 1.4268 1.4603 1.4615 5.5137 5.5192 9.0617 9.0996 9.9982 10.0968 10.5208 10.5633 10.7330 10.8306 11.4471 11.4846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0975 0.1624 ( 8829 PWs) bands (ev): -46.3809 -46.3809 -19.1913 -19.1908 -18.4673 -18.4472 -18.3166 -18.2984 -18.2705 -18.2579 -18.0005 -17.9888 -16.5425 -16.5338 -16.4881 -16.4816 -15.7904 -15.7745 -14.9513 -14.9444 -14.8886 -14.8879 -8.3300 -8.3276 -5.2997 -5.2184 -5.0504 -4.9566 -4.1950 -4.1499 -3.3706 -3.3357 -2.6774 -2.6332 -2.5185 -2.4793 -1.9235 -1.8543 -1.5019 -1.4503 -1.2578 -1.2357 -0.2255 -0.2218 -0.0735 -0.0618 -0.0002 0.0156 0.2484 0.2532 0.3633 0.3682 0.5178 0.5256 0.6788 0.6802 0.8048 0.8084 1.3675 1.3716 1.4139 1.4154 1.4645 1.4656 5.6369 5.6422 9.0387 9.0739 9.8703 9.9670 10.3524 10.4537 10.8138 10.8619 11.4165 11.4273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0975 0.3960 ( 8820 PWs) bands (ev): -46.3809 -46.3809 -19.1516 -19.1511 -18.4805 -18.4505 -18.3473 -18.2989 -18.2646 -18.2490 -18.0163 -17.9996 -16.6326 -16.6106 -16.4267 -16.4034 -15.8722 -15.8562 -14.9493 -14.9439 -14.8250 -14.8232 -8.2497 -8.2486 -5.1358 -5.0755 -4.9672 -4.9018 -4.2039 -4.1681 -3.5857 -3.5598 -2.7743 -2.7239 -2.5059 -2.4984 -1.9282 -1.8723 -1.5001 -1.4668 -1.0266 -1.0099 -0.4948 -0.4881 0.0018 0.0090 0.0470 0.0534 0.0986 0.1089 0.3418 0.3512 0.5355 0.5457 0.6238 0.6264 0.7886 0.7936 1.3218 1.3275 1.4443 1.4496 1.4869 1.4918 6.0335 6.0389 9.0153 9.0708 9.5268 9.5853 10.4568 10.5262 10.9997 11.0783 11.2586 11.3067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0975-0.5384 ( 8821 PWs) bands (ev): -46.3809 -46.3809 -19.1258 -19.1249 -18.4982 -18.4548 -18.3761 -18.2995 -18.2666 -18.2477 -18.0391 -18.0184 -16.6414 -16.6130 -16.3880 -16.3602 -15.8846 -15.8695 -14.9497 -14.9462 -14.8279 -14.8216 -8.2767 -8.2731 -5.0817 -5.0097 -4.8494 -4.7657 -4.2522 -4.2249 -3.5688 -3.5521 -2.8891 -2.8665 -2.4553 -2.4337 -1.9126 -1.9015 -1.5846 -1.5497 -1.0848 -1.0684 -0.4524 -0.4364 -0.0980 -0.0926 0.1212 0.1284 0.2226 0.2351 0.3859 0.3921 0.4905 0.4957 0.5649 0.5677 0.7742 0.7801 1.2752 1.2827 1.4437 1.4488 1.4901 1.4962 6.1604 6.1648 9.0949 9.1608 9.4657 9.5364 10.3903 10.4309 10.8761 10.9562 11.2156 11.2414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0975-0.3048 ( 8815 PWs) bands (ev): -46.3809 -46.3809 -19.1537 -19.1523 -18.4922 -18.4476 -18.3644 -18.3043 -18.2703 -18.2503 -18.0417 -18.0193 -16.5834 -16.5558 -16.4167 -16.3912 -15.8052 -15.7825 -14.9548 -14.9516 -14.8923 -14.8840 -8.3708 -8.3667 -5.1493 -5.1070 -4.8851 -4.8374 -4.3191 -4.2795 -3.1594 -3.1060 -2.9924 -2.9598 -2.4765 -2.4325 -1.8224 -1.7750 -1.6601 -1.6165 -1.3195 -1.3003 -0.2843 -0.2705 -0.0505 -0.0398 0.0837 0.0903 0.2395 0.2502 0.3488 0.3524 0.5556 0.5601 0.6397 0.6426 0.7945 0.7997 1.2790 1.2859 1.4348 1.4406 1.4709 1.4732 5.8615 5.8691 8.9702 9.0023 9.8957 9.9393 10.4471 10.5007 10.8733 10.9303 11.1940 11.2856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1250-0.1424 ( 8829 PWs) bands (ev): -46.3809 -46.3809 -19.1913 -19.1908 -18.4673 -18.4472 -18.3166 -18.2984 -18.2705 -18.2579 -18.0005 -17.9888 -16.5426 -16.5338 -16.4880 -16.4815 -15.7904 -15.7746 -14.9513 -14.9444 -14.8886 -14.8879 -8.3300 -8.3276 -5.2997 -5.2184 -5.0504 -4.9566 -4.1950 -4.1499 -3.3706 -3.3357 -2.6774 -2.6332 -2.5185 -2.4793 -1.9235 -1.8543 -1.5019 -1.4503 -1.2578 -1.2357 -0.2255 -0.2218 -0.0735 -0.0618 -0.0002 0.0156 0.2484 0.2532 0.3634 0.3682 0.5178 0.5256 0.6788 0.6802 0.8049 0.8084 1.3675 1.3716 1.4139 1.4154 1.4646 1.4656 5.6369 5.6422 9.0387 9.0739 9.8703 9.9670 10.3524 10.4538 10.8138 10.8619 11.4165 11.4273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1250 0.0913 ( 8794 PWs) bands (ev): -46.3809 -46.3809 -19.2137 -19.2137 -18.4488 -18.4484 -18.2822 -18.2814 -18.2694 -18.2691 -17.9509 -17.9509 -16.5591 -16.5559 -16.5255 -16.5223 -15.8395 -15.8394 -14.9034 -14.8984 -14.8836 -14.8787 -8.2327 -8.2322 -5.4025 -5.2993 -5.1261 -5.0079 -4.0532 -4.0499 -3.5523 -3.5159 -2.8221 -2.7597 -2.4723 -2.4659 -1.7586 -1.6962 -1.3697 -1.2936 -1.2307 -1.2234 -0.2046 -0.2041 -0.0707 -0.0502 0.1046 0.1297 0.2796 0.2916 0.2946 0.2998 0.3525 0.3528 0.5753 0.5826 0.9113 0.9146 1.3835 1.3840 1.4214 1.4333 1.4404 1.4554 5.6262 5.6264 9.0429 9.0454 9.7906 9.9583 10.2090 10.3386 10.4143 10.4706 12.0733 12.0961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1250 0.3249 ( 8830 PWs) bands (ev): -46.3809 -46.3809 -19.1848 -19.1841 -18.4559 -18.4491 -18.3014 -18.2961 -18.2593 -18.2508 -17.9614 -17.9545 -16.6052 -16.5998 -16.5013 -16.4952 -15.9271 -15.9224 -14.8942 -14.8936 -14.8190 -14.8173 -8.1488 -8.1471 -5.3126 -5.2040 -5.0343 -4.9052 -4.0675 -4.0129 -3.7305 -3.7017 -2.9714 -2.9211 -2.5646 -2.5546 -1.6562 -1.6049 -1.2934 -1.2559 -0.9926 -0.9649 -0.4604 -0.4545 -0.1184 -0.1046 0.0570 0.0696 0.1867 0.1977 0.3201 0.3296 0.4054 0.4146 0.5521 0.5574 0.8785 0.8824 1.3642 1.3679 1.4177 1.4213 1.4778 1.4823 5.9789 5.9804 9.0658 9.1082 9.5637 9.6428 10.0874 10.1879 10.4961 10.5983 11.6518 11.7210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1250-0.6096 ( 8839 PWs) bands (ev): -46.3810 -46.3810 -19.1399 -19.1384 -18.4743 -18.4644 -18.3276 -18.3214 -18.2544 -18.2486 -18.0064 -18.0060 -16.6186 -16.6076 -16.4271 -16.4213 -15.9548 -15.9389 -14.8946 -14.8930 -14.8214 -14.8150 -8.1960 -8.1916 -5.1360 -5.0644 -4.8950 -4.8133 -4.2486 -4.1813 -3.5311 -3.4901 -3.0178 -2.9873 -2.6443 -2.6154 -1.7073 -1.6554 -1.4077 -1.3682 -1.0908 -1.0791 -0.5116 -0.5052 -0.0524 -0.0377 -0.0115 -0.0033 0.2097 0.2294 0.3519 0.3598 0.5010 0.5054 0.5737 0.5819 0.7907 0.7959 1.3182 1.3208 1.4382 1.4411 1.4799 1.4824 6.1938 6.1975 9.1176 9.1667 9.5399 9.5955 10.0326 10.0849 10.7136 10.8283 11.4911 11.5113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1250-0.3760 ( 8835 PWs) bands (ev): -46.3810 -46.3810 -19.1437 -19.1422 -18.4880 -18.4576 -18.3474 -18.3185 -18.2632 -18.2494 -18.0315 -18.0173 -16.5799 -16.5644 -16.4308 -16.4206 -15.8703 -15.8443 -14.9079 -14.8957 -14.8843 -14.8790 -8.3078 -8.3029 -5.1587 -5.1210 -4.8206 -4.7796 -4.3392 -4.3205 -3.1861 -3.1521 -2.9996 -2.9667 -2.6261 -2.5794 -1.8137 -1.7810 -1.4449 -1.3913 -1.3066 -1.2819 -0.3958 -0.3901 -0.0719 -0.0642 -0.0330 -0.0199 0.2407 0.2532 0.4159 0.4272 0.5206 0.5236 0.6614 0.6663 0.7792 0.7858 1.2995 1.3019 1.4344 1.4367 1.4767 1.4783 6.0069 6.0146 8.9635 8.9950 9.7537 9.7831 10.4055 10.4393 10.8614 10.8977 11.3890 11.4156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3475-0.2135 ( 8820 PWs) bands (ev): -46.3809 -46.3809 -19.1512 -19.1507 -18.4810 -18.4504 -18.3498 -18.2965 -18.2656 -18.2504 -18.0167 -17.9997 -16.6008 -16.5753 -16.4642 -16.4398 -15.8669 -15.8563 -14.9448 -14.9396 -14.8267 -14.8259 -8.2521 -8.2489 -5.2346 -5.1569 -4.8218 -4.7107 -4.2581 -4.2052 -3.6117 -3.5924 -2.8560 -2.8199 -2.5505 -2.5165 -1.8226 -1.7963 -1.3865 -1.3557 -1.0868 -1.0705 -0.3284 -0.3139 -0.2170 -0.2086 0.0339 0.0510 0.1204 0.1231 0.4124 0.4193 0.4653 0.4722 0.6610 0.6658 0.7552 0.7591 1.3356 1.3443 1.4265 1.4326 1.4930 1.4963 6.0317 6.0346 9.1542 9.1778 9.7436 9.7868 10.1530 10.2338 10.4895 10.6394 11.3644 11.3816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3475 0.0201 ( 8830 PWs) bands (ev): -46.3809 -46.3809 -19.1848 -19.1841 -18.4559 -18.4491 -18.3014 -18.2961 -18.2593 -18.2508 -17.9614 -17.9545 -16.6052 -16.5998 -16.5013 -16.4952 -15.9271 -15.9224 -14.8942 -14.8936 -14.8190 -14.8173 -8.1488 -8.1471 -5.3126 -5.2040 -5.0343 -4.9052 -4.0675 -4.0129 -3.7305 -3.7017 -2.9715 -2.9211 -2.5646 -2.5546 -1.6562 -1.6049 -1.2934 -1.2559 -0.9926 -0.9650 -0.4604 -0.4545 -0.1184 -0.1046 0.0570 0.0696 0.1867 0.1977 0.3201 0.3296 0.4054 0.4146 0.5521 0.5574 0.8785 0.8824 1.3641 1.3679 1.4177 1.4213 1.4778 1.4823 5.9789 5.9804 9.0658 9.1082 9.5637 9.6428 10.0874 10.1879 10.4961 10.5983 11.6518 11.7210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3475 0.2537 ( 8848 PWs) bands (ev): -46.3810 -46.3810 -19.1827 -19.1816 -18.4519 -18.4475 -18.2959 -18.2939 -18.2512 -18.2483 -17.9228 -17.9220 -16.6147 -16.6071 -16.5546 -16.5471 -16.0126 -16.0077 -14.8615 -14.8594 -14.7717 -14.7710 -8.0310 -8.0293 -5.3269 -5.2310 -5.0267 -4.9064 -4.0589 -3.9801 -3.7265 -3.6878 -3.1857 -3.1388 -2.6712 -2.6637 -1.4888 -1.4644 -1.0767 -1.0535 -0.8783 -0.8578 -0.6150 -0.6134 -0.1803 -0.1740 0.0352 0.0508 0.1301 0.1410 0.2539 0.2591 0.4120 0.4254 0.5773 0.5802 0.8757 0.8773 1.3568 1.3592 1.4348 1.4359 1.4781 1.4817 6.1285 6.1292 9.0729 9.1148 9.5340 9.6283 9.8634 9.9742 10.5160 10.5514 11.7863 11.8211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3475-0.6808 ( 8838 PWs) bands (ev): -46.3810 -46.3810 -19.1489 -19.1470 -18.4726 -18.4460 -18.3358 -18.2910 -18.2563 -18.2432 -17.9674 -17.9554 -16.6334 -16.6041 -16.5116 -16.4831 -16.0329 -16.0202 -14.8643 -14.8588 -14.7682 -14.7650 -8.0666 -8.0619 -5.2242 -5.1243 -4.9508 -4.8266 -4.2159 -4.1286 -3.4166 -3.3730 -3.2944 -3.2698 -2.7513 -2.7345 -1.5977 -1.5592 -1.1216 -1.1050 -0.9514 -0.9375 -0.5975 -0.5889 -0.1225 -0.1115 -0.0668 -0.0566 0.0128 0.0281 0.3504 0.3595 0.4966 0.5046 0.6325 0.6367 0.7901 0.7923 1.3811 1.3917 1.4243 1.4290 1.4598 1.4675 6.2575 6.2606 9.1987 9.2484 9.5784 9.6186 9.7996 9.8324 10.7231 10.7939 11.5459 11.6502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3475-0.4471 ( 8848 PWs) bands (ev): -46.3810 -46.3810 -19.1272 -19.1256 -18.4941 -18.4482 -18.3725 -18.2929 -18.2659 -18.2461 -18.0201 -17.9990 -16.6329 -16.5989 -16.4410 -16.4077 -15.9543 -15.9335 -14.8998 -14.8897 -14.8135 -14.8097 -8.2035 -8.1981 -5.1621 -5.0825 -4.8180 -4.7120 -4.3008 -4.2443 -3.4569 -3.4468 -2.8895 -2.8621 -2.7946 -2.7683 -1.7195 -1.6844 -1.4506 -1.4394 -1.0526 -1.0395 -0.3757 -0.3644 -0.2091 -0.2015 -0.0956 -0.0913 0.1754 0.1955 0.3731 0.3829 0.5377 0.5457 0.6818 0.6880 0.7233 0.7302 1.3231 1.3336 1.4316 1.4393 1.4829 1.4866 6.2109 6.2160 9.1310 9.1995 9.4665 9.5427 10.2648 10.2942 10.9772 11.0342 11.1521 11.1971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5425 0.0712 ( 8821 PWs) bands (ev): -46.3809 -46.3809 -19.1259 -19.1246 -18.4988 -18.4537 -18.3773 -18.2992 -18.2657 -18.2485 -18.0399 -18.0185 -16.6332 -16.6069 -16.3956 -16.3692 -15.8832 -15.8684 -14.9493 -14.9455 -14.8277 -14.8222 -8.2765 -8.2727 -5.1125 -5.0278 -4.7933 -4.6832 -4.3330 -4.3179 -3.4805 -3.4472 -2.9645 -2.9354 -2.5163 -2.4862 -1.7523 -1.7391 -1.6316 -1.6041 -1.1172 -1.1053 -0.3874 -0.3780 -0.0776 -0.0661 0.0086 0.0122 0.1683 0.1889 0.3936 0.4008 0.5147 0.5250 0.6192 0.6230 0.7444 0.7459 1.2971 1.3052 1.4395 1.4442 1.4940 1.4985 6.1545 6.1591 9.0739 9.1072 9.6910 9.7685 10.2645 10.3076 10.5360 10.5801 11.4427 11.4940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5425 0.3048 ( 8839 PWs) bands (ev): -46.3810 -46.3810 -19.1399 -19.1384 -18.4743 -18.4644 -18.3276 -18.3214 -18.2544 -18.2486 -18.0064 -18.0060 -16.6186 -16.6075 -16.4272 -16.4214 -15.9548 -15.9389 -14.8946 -14.8930 -14.8214 -14.8149 -8.1960 -8.1916 -5.1360 -5.0644 -4.8950 -4.8134 -4.2486 -4.1813 -3.5311 -3.4901 -3.0179 -2.9873 -2.6443 -2.6154 -1.7073 -1.6553 -1.4077 -1.3682 -1.0908 -1.0791 -0.5116 -0.5052 -0.0524 -0.0378 -0.0115 -0.0033 0.2097 0.2294 0.3519 0.3598 0.5010 0.5054 0.5737 0.5819 0.7907 0.7959 1.3182 1.3208 1.4382 1.4410 1.4799 1.4824 6.1938 6.1975 9.1176 9.1667 9.5398 9.5955 10.0326 10.0849 10.7136 10.8282 11.4911 11.5113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5425 0.5384 ( 8838 PWs) bands (ev): -46.3810 -46.3810 -19.1490 -19.1473 -18.4718 -18.4468 -18.3347 -18.2917 -18.2549 -18.2435 -17.9670 -17.9553 -16.6563 -16.6271 -16.4846 -16.4562 -16.0386 -16.0241 -14.8618 -14.8570 -14.7709 -14.7665 -8.0669 -8.0626 -5.1463 -5.1161 -4.9813 -4.9613 -4.1158 -4.0451 -3.5657 -3.5410 -3.1365 -3.1203 -2.7775 -2.7644 -1.5666 -1.5405 -1.2546 -1.2207 -1.0214 -0.9988 -0.4917 -0.4821 -0.1537 -0.1455 0.0239 0.0401 0.1552 0.1661 0.2862 0.2901 0.4091 0.4226 0.6264 0.6288 0.8127 0.8144 1.3369 1.3453 1.4068 1.4130 1.4966 1.5009 6.2674 6.2694 9.1207 9.2230 9.4111 9.5200 9.9485 9.9948 10.9807 11.0083 11.4144 11.5084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5425-0.3960 ( 8826 PWs) bands (ev): -46.3809 -46.3809 -19.1417 -19.1398 -18.4711 -18.4547 -18.3221 -18.3123 -18.2529 -18.2435 -17.9693 -17.9651 -16.6261 -16.6138 -16.4972 -16.4907 -16.0366 -16.0186 -14.8640 -14.8562 -14.7648 -14.7637 -8.0706 -8.0658 -5.1759 -5.1617 -4.9136 -4.8755 -4.2006 -4.1159 -3.4004 -3.3759 -3.2101 -3.1630 -2.8200 -2.8058 -1.6408 -1.6128 -1.1419 -1.1176 -1.0049 -0.9804 -0.4798 -0.4696 -0.2783 -0.2700 -0.0367 -0.0311 0.1008 0.1083 0.3059 0.3145 0.4842 0.4899 0.6852 0.6896 0.7822 0.7860 1.3544 1.3564 1.4363 1.4390 1.4713 1.4746 6.2767 6.2802 9.1572 9.2001 9.5090 9.5469 9.9424 10.0111 11.0121 11.0867 11.3732 11.4670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5425-0.1624 ( 8848 PWs) bands (ev): -46.3810 -46.3810 -19.1274 -19.1259 -18.4938 -18.4492 -18.3700 -18.2961 -18.2646 -18.2452 -18.0188 -17.9986 -16.6504 -16.6206 -16.4169 -16.3872 -15.9580 -15.9346 -14.9037 -14.8942 -14.8104 -14.8073 -8.2022 -8.1977 -5.1035 -5.0180 -4.9198 -4.8268 -4.2759 -4.2463 -3.3763 -3.3489 -2.9697 -2.9283 -2.7247 -2.6987 -1.7806 -1.7569 -1.4496 -1.4304 -1.0634 -1.0513 -0.4962 -0.4827 -0.1215 -0.1114 -0.0223 -0.0073 0.1396 0.1484 0.4018 0.4115 0.5568 0.5621 0.6393 0.6456 0.7509 0.7550 1.3010 1.3097 1.4311 1.4370 1.4956 1.5003 6.2161 6.2217 9.0208 9.0831 9.4907 9.5779 10.2301 10.3045 11.1942 11.2805 11.3470 11.4298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3200-0.0000 ( 8815 PWs) bands (ev): -46.3809 -46.3809 -19.1537 -19.1523 -18.4922 -18.4476 -18.3644 -18.3043 -18.2703 -18.2503 -18.0417 -18.0193 -16.5834 -16.5557 -16.4167 -16.3912 -15.8052 -15.7825 -14.9548 -14.9516 -14.8923 -14.8840 -8.3708 -8.3667 -5.1493 -5.1069 -4.8851 -4.8374 -4.3191 -4.2795 -3.1594 -3.1060 -2.9924 -2.9598 -2.4765 -2.4325 -1.8224 -1.7750 -1.6601 -1.6165 -1.3195 -1.3003 -0.2843 -0.2705 -0.0505 -0.0397 0.0837 0.0903 0.2395 0.2502 0.3488 0.3524 0.5556 0.5601 0.6397 0.6426 0.7945 0.7997 1.2790 1.2859 1.4348 1.4406 1.4709 1.4731 5.8615 5.8691 8.9702 9.0023 9.8957 9.9393 10.4471 10.5007 10.8733 10.9303 11.1940 11.2856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3200 0.2336 ( 8835 PWs) bands (ev): -46.3810 -46.3810 -19.1437 -19.1422 -18.4880 -18.4576 -18.3474 -18.3185 -18.2632 -18.2494 -18.0315 -18.0173 -16.5799 -16.5643 -16.4309 -16.4207 -15.8703 -15.8443 -14.9079 -14.8957 -14.8844 -14.8790 -8.3078 -8.3029 -5.1586 -5.1210 -4.8207 -4.7796 -4.3392 -4.3205 -3.1861 -3.1521 -2.9995 -2.9667 -2.6261 -2.5794 -1.8137 -1.7810 -1.4449 -1.3913 -1.3066 -1.2819 -0.3957 -0.3901 -0.0719 -0.0642 -0.0330 -0.0199 0.2407 0.2532 0.4159 0.4272 0.5206 0.5236 0.6614 0.6662 0.7792 0.7858 1.2995 1.3019 1.4344 1.4367 1.4767 1.4783 6.0069 6.0146 8.9635 8.9950 9.7537 9.7831 10.4055 10.4393 10.8614 10.8977 11.3890 11.4156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3200 0.4672 ( 8848 PWs) bands (ev): -46.3810 -46.3810 -19.1274 -19.1259 -18.4938 -18.4492 -18.3700 -18.2961 -18.2646 -18.2452 -18.0188 -17.9986 -16.6504 -16.6206 -16.4169 -16.3872 -15.9580 -15.9346 -14.9037 -14.8942 -14.8104 -14.8073 -8.2022 -8.1977 -5.1035 -5.0180 -4.9198 -4.8268 -4.2759 -4.2463 -3.3764 -3.3489 -2.9697 -2.9283 -2.7247 -2.6987 -1.7806 -1.7569 -1.4496 -1.4304 -1.0634 -1.0513 -0.4962 -0.4826 -0.1215 -0.1114 -0.0223 -0.0073 0.1396 0.1484 0.4018 0.4115 0.5568 0.5621 0.6393 0.6456 0.7509 0.7550 1.3010 1.3097 1.4311 1.4370 1.4957 1.5004 6.2161 6.2217 9.0208 9.0831 9.4907 9.5779 10.2301 10.3045 11.1942 11.2805 11.3470 11.4298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3200-0.4672 ( 8848 PWs) bands (ev): -46.3810 -46.3810 -19.1272 -19.1256 -18.4940 -18.4482 -18.3725 -18.2929 -18.2659 -18.2461 -18.0201 -17.9990 -16.6329 -16.5990 -16.4410 -16.4077 -15.9543 -15.9335 -14.8998 -14.8897 -14.8135 -14.8097 -8.2035 -8.1981 -5.1621 -5.0824 -4.8180 -4.7121 -4.3007 -4.2443 -3.4570 -3.4469 -2.8895 -2.8621 -2.7946 -2.7683 -1.7195 -1.6844 -1.4507 -1.4394 -1.0526 -1.0395 -0.3756 -0.3644 -0.2091 -0.2015 -0.0956 -0.0913 0.1755 0.1956 0.3731 0.3829 0.5377 0.5457 0.6818 0.6880 0.7233 0.7302 1.3231 1.3336 1.4316 1.4393 1.4829 1.4866 6.2109 6.2161 9.1310 9.1995 9.4665 9.5427 10.2648 10.2942 10.9773 11.0342 11.1521 11.1971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3200-0.2336 ( 8835 PWs) bands (ev): -46.3810 -46.3810 -19.1437 -19.1422 -18.4880 -18.4576 -18.3474 -18.3185 -18.2632 -18.2494 -18.0315 -18.0173 -16.5799 -16.5643 -16.4308 -16.4206 -15.8703 -15.8443 -14.9079 -14.8957 -14.8843 -14.8790 -8.3078 -8.3029 -5.1586 -5.1210 -4.8207 -4.7796 -4.3392 -4.3205 -3.1861 -3.1521 -2.9995 -2.9667 -2.6261 -2.5794 -1.8137 -1.7810 -1.4449 -1.3913 -1.3066 -1.2819 -0.3958 -0.3901 -0.0719 -0.0642 -0.0330 -0.0199 0.2407 0.2532 0.4159 0.4272 0.5205 0.5236 0.6614 0.6663 0.7792 0.7858 1.2995 1.3019 1.4343 1.4367 1.4767 1.4783 6.0069 6.0146 8.9635 8.9950 9.7537 9.7831 10.4055 10.4393 10.8614 10.8977 11.3890 11.4156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1950-0.1424 ( 8805 PWs) bands (ev): -46.3809 -46.3809 -19.1409 -19.1403 -18.4862 -18.4654 -18.3454 -18.3234 -18.2614 -18.2516 -18.0432 -18.0309 -16.6065 -16.6008 -16.3770 -16.3729 -15.8146 -15.8057 -14.9785 -14.9779 -14.8562 -14.8534 -8.3352 -8.3336 -5.0970 -5.0649 -4.8227 -4.7783 -4.2509 -4.2238 -3.6127 -3.5962 -2.7269 -2.7209 -2.4130 -2.4018 -1.9863 -1.9519 -1.5872 -1.5668 -1.1518 -1.1436 -0.3581 -0.3484 0.0164 0.0307 0.1019 0.1081 0.2303 0.2359 0.3011 0.3091 0.4805 0.4913 0.6592 0.6638 0.7327 0.7359 1.2791 1.2809 1.4461 1.4480 1.4825 1.4841 6.0187 6.0220 9.0846 9.1066 9.8163 9.9231 10.0867 10.2112 10.6335 10.6737 11.4989 11.5268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1950 0.0913 ( 8820 PWs) bands (ev): -46.3809 -46.3809 -19.1512 -19.1507 -18.4810 -18.4504 -18.3498 -18.2965 -18.2656 -18.2504 -18.0167 -17.9997 -16.6009 -16.5753 -16.4642 -16.4397 -15.8668 -15.8563 -14.9448 -14.9396 -14.8267 -14.8259 -8.2521 -8.2489 -5.2346 -5.1569 -4.8218 -4.7107 -4.2581 -4.2052 -3.6117 -3.5924 -2.8560 -2.8199 -2.5504 -2.5165 -1.8226 -1.7963 -1.3865 -1.3558 -1.0868 -1.0704 -0.3284 -0.3139 -0.2170 -0.2086 0.0339 0.0509 0.1204 0.1231 0.4124 0.4193 0.4653 0.4722 0.6610 0.6657 0.7552 0.7591 1.3357 1.3443 1.4265 1.4326 1.4930 1.4962 6.0317 6.0346 9.1542 9.1778 9.7436 9.7868 10.1530 10.2338 10.4895 10.6394 11.3644 11.3816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1950 0.3249 ( 8825 PWs) bands (ev): -46.3809 -46.3809 -19.1434 -19.1430 -18.4679 -18.4618 -18.3220 -18.3159 -18.2544 -18.2502 -17.9843 -17.9804 -16.6129 -16.6069 -16.5029 -16.4971 -15.9404 -15.9302 -14.9241 -14.9210 -14.7638 -14.7632 -8.1334 -8.1316 -5.2293 -5.1851 -4.8479 -4.7869 -4.2164 -4.1903 -3.5374 -3.5200 -3.0824 -3.0460 -2.5739 -2.5625 -1.7994 -1.7859 -1.1421 -1.1079 -0.9905 -0.9748 -0.4861 -0.4755 -0.2712 -0.2609 -0.0418 -0.0297 0.0561 0.0587 0.2885 0.2971 0.5535 0.5562 0.6452 0.6471 0.8052 0.8078 1.3706 1.3722 1.4263 1.4284 1.5078 1.5094 6.1779 6.1809 9.1330 9.1685 9.5517 9.5851 10.3611 10.4451 10.5158 10.6223 11.5123 11.5262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1950-0.6096 ( 8825 PWs) bands (ev): -46.3809 -46.3809 -19.1277 -19.1270 -18.4891 -18.4475 -18.3662 -18.2902 -18.2633 -18.2464 -18.0055 -17.9860 -16.6562 -16.6231 -16.4613 -16.4281 -15.9502 -15.9428 -14.9252 -14.9246 -14.7651 -14.7609 -8.1508 -8.1476 -5.1630 -5.0888 -4.8637 -4.7734 -4.2256 -4.1997 -3.4742 -3.4571 -3.1553 -3.1476 -2.5415 -2.5320 -1.8224 -1.8187 -1.2696 -1.2489 -1.0279 -1.0142 -0.4076 -0.3977 -0.2394 -0.2339 -0.0383 -0.0223 0.0869 0.0966 0.3346 0.3383 0.5125 0.5188 0.6242 0.6265 0.7959 0.7976 1.3315 1.3424 1.4284 1.4349 1.5146 1.5186 6.2459 6.2483 9.1462 9.2190 9.4783 9.5653 10.3983 10.4487 10.5429 10.5842 11.4487 11.5045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1950-0.3760 ( 8821 PWs) bands (ev): -46.3809 -46.3809 -19.1259 -19.1246 -18.4988 -18.4537 -18.3773 -18.2992 -18.2657 -18.2485 -18.0399 -18.0185 -16.6332 -16.6069 -16.3956 -16.3691 -15.8832 -15.8684 -14.9494 -14.9456 -14.8277 -14.8221 -8.2765 -8.2727 -5.1125 -5.0278 -4.7933 -4.6832 -4.3330 -4.3179 -3.4805 -3.4472 -2.9645 -2.9354 -2.5163 -2.4862 -1.7523 -1.7391 -1.6316 -1.6041 -1.1171 -1.1053 -0.3874 -0.3780 -0.0777 -0.0661 0.0086 0.0122 0.1683 0.1889 0.3935 0.4008 0.5147 0.5250 0.6192 0.6230 0.7444 0.7459 1.2971 1.3052 1.4395 1.4442 1.4940 1.4984 6.1545 6.1591 9.0739 9.1072 9.6910 9.7685 10.2645 10.3076 10.5360 10.5801 11.4427 11.4940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0275-0.2135 ( 8820 PWs) bands (ev): -46.3809 -46.3809 -19.1516 -19.1511 -18.4805 -18.4505 -18.3473 -18.2989 -18.2646 -18.2490 -18.0163 -17.9996 -16.6326 -16.6106 -16.4267 -16.4034 -15.8722 -15.8562 -14.9493 -14.9440 -14.8249 -14.8232 -8.2497 -8.2486 -5.1358 -5.0755 -4.9672 -4.9018 -4.2039 -4.1681 -3.5856 -3.5598 -2.7743 -2.7239 -2.5059 -2.4984 -1.9282 -1.8723 -1.5001 -1.4668 -1.0266 -1.0099 -0.4948 -0.4881 0.0018 0.0090 0.0470 0.0534 0.0986 0.1089 0.3418 0.3512 0.5355 0.5457 0.6238 0.6264 0.7886 0.7936 1.3219 1.3276 1.4443 1.4496 1.4869 1.4918 6.0335 6.0388 9.0153 9.0708 9.5268 9.5853 10.4568 10.5262 10.9997 11.0783 11.2586 11.3067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0275 0.0201 ( 8830 PWs) bands (ev): -46.3809 -46.3809 -19.1848 -19.1841 -18.4559 -18.4491 -18.3014 -18.2961 -18.2593 -18.2508 -17.9614 -17.9545 -16.6052 -16.5998 -16.5013 -16.4952 -15.9271 -15.9224 -14.8943 -14.8936 -14.8190 -14.8173 -8.1488 -8.1471 -5.3126 -5.2040 -5.0343 -4.9052 -4.0675 -4.0129 -3.7305 -3.7017 -2.9715 -2.9211 -2.5646 -2.5546 -1.6562 -1.6049 -1.2934 -1.2559 -0.9926 -0.9649 -0.4604 -0.4545 -0.1184 -0.1046 0.0570 0.0696 0.1867 0.1977 0.3201 0.3296 0.4054 0.4146 0.5521 0.5574 0.8785 0.8824 1.3642 1.3680 1.4177 1.4213 1.4778 1.4823 5.9789 5.9804 9.0658 9.1082 9.5637 9.6428 10.0874 10.1879 10.4961 10.5983 11.6518 11.7210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0275 0.2537 ( 8848 PWs) bands (ev): -46.3810 -46.3810 -19.1827 -19.1816 -18.4519 -18.4475 -18.2959 -18.2939 -18.2512 -18.2483 -17.9228 -17.9220 -16.6147 -16.6071 -16.5546 -16.5471 -16.0126 -16.0077 -14.8616 -14.8595 -14.7717 -14.7710 -8.0310 -8.0293 -5.3269 -5.2310 -5.0267 -4.9064 -4.0589 -3.9801 -3.7265 -3.6878 -3.1857 -3.1388 -2.6712 -2.6637 -1.4888 -1.4644 -1.0767 -1.0535 -0.8783 -0.8578 -0.6150 -0.6134 -0.1803 -0.1739 0.0352 0.0508 0.1300 0.1410 0.2539 0.2591 0.4120 0.4254 0.5773 0.5802 0.8757 0.8773 1.3568 1.3592 1.4348 1.4360 1.4780 1.4816 6.1285 6.1292 9.0729 9.1148 9.5340 9.6283 9.8634 9.9742 10.5160 10.5514 11.7863 11.8211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0275-0.6808 ( 8838 PWs) bands (ev): -46.3810 -46.3810 -19.1490 -19.1473 -18.4718 -18.4468 -18.3347 -18.2917 -18.2549 -18.2435 -17.9670 -17.9553 -16.6564 -16.6271 -16.4845 -16.4562 -16.0386 -16.0241 -14.8619 -14.8570 -14.7709 -14.7664 -8.0669 -8.0626 -5.1463 -5.1160 -4.9813 -4.9613 -4.1158 -4.0451 -3.5657 -3.5411 -3.1365 -3.1203 -2.7775 -2.7644 -1.5666 -1.5405 -1.2546 -1.2207 -1.0214 -0.9988 -0.4917 -0.4821 -0.1537 -0.1455 0.0239 0.0400 0.1552 0.1661 0.2862 0.2901 0.4091 0.4226 0.6264 0.6288 0.8127 0.8144 1.3370 1.3453 1.4069 1.4131 1.4966 1.5008 6.2674 6.2694 9.1207 9.2231 9.4111 9.5200 9.9485 9.9948 10.9807 11.0083 11.4144 11.5084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0275-0.4471 ( 8848 PWs) bands (ev): -46.3810 -46.3810 -19.1274 -19.1259 -18.4938 -18.4492 -18.3700 -18.2961 -18.2646 -18.2452 -18.0188 -17.9986 -16.6504 -16.6207 -16.4169 -16.3872 -15.9580 -15.9346 -14.9037 -14.8942 -14.8104 -14.8072 -8.2022 -8.1977 -5.1035 -5.0180 -4.9198 -4.8268 -4.2759 -4.2463 -3.3764 -3.3489 -2.9697 -2.9283 -2.7247 -2.6987 -1.7806 -1.7569 -1.4496 -1.4304 -1.0634 -1.0513 -0.4962 -0.4827 -0.1215 -0.1114 -0.0223 -0.0073 0.1396 0.1484 0.4018 0.4115 0.5569 0.5621 0.6393 0.6456 0.7509 0.7550 1.3010 1.3097 1.4312 1.4371 1.4956 1.5003 6.2161 6.2217 9.0208 9.0831 9.4907 9.5779 10.2301 10.3045 11.1942 11.2805 11.3470 11.4298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2500-0.2847 ( 8825 PWs) bands (ev): -46.3809 -46.3809 -19.1434 -19.1430 -18.4679 -18.4618 -18.3220 -18.3159 -18.2544 -18.2502 -17.9843 -17.9804 -16.6130 -16.6070 -16.5029 -16.4971 -15.9404 -15.9303 -14.9241 -14.9210 -14.7638 -14.7632 -8.1334 -8.1316 -5.2293 -5.1852 -4.8478 -4.7868 -4.2164 -4.1904 -3.5374 -3.5200 -3.0824 -3.0459 -2.5739 -2.5625 -1.7994 -1.7859 -1.1421 -1.1079 -0.9905 -0.9748 -0.4860 -0.4755 -0.2712 -0.2609 -0.0418 -0.0297 0.0561 0.0587 0.2885 0.2971 0.5535 0.5562 0.6452 0.6471 0.8052 0.8078 1.3706 1.3723 1.4262 1.4284 1.5079 1.5094 6.1779 6.1809 9.1330 9.1685 9.5517 9.5851 10.3611 10.4451 10.5158 10.6223 11.5123 11.5262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2500-0.0511 ( 8848 PWs) bands (ev): -46.3810 -46.3810 -19.1827 -19.1816 -18.4519 -18.4475 -18.2959 -18.2939 -18.2512 -18.2483 -17.9228 -17.9220 -16.6147 -16.6072 -16.5545 -16.5471 -16.0126 -16.0077 -14.8616 -14.8595 -14.7717 -14.7710 -8.0310 -8.0293 -5.3269 -5.2310 -5.0267 -4.9064 -4.0589 -3.9801 -3.7264 -3.6878 -3.1857 -3.1388 -2.6712 -2.6637 -1.4888 -1.4644 -1.0767 -1.0535 -0.8783 -0.8578 -0.6150 -0.6134 -0.1803 -0.1739 0.0352 0.0508 0.1300 0.1410 0.2539 0.2591 0.4120 0.4254 0.5773 0.5802 0.8757 0.8773 1.3568 1.3592 1.4348 1.4360 1.4780 1.4816 6.1285 6.1292 9.0729 9.1148 9.5340 9.6283 9.8634 9.9742 10.5160 10.5514 11.7863 11.8211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2500 0.1825 ( 8866 PWs) bands (ev): -46.3810 -46.3810 -19.2014 -19.2014 -18.4424 -18.4421 -18.2825 -18.2820 -18.2439 -18.2438 -17.8545 -17.8545 -16.6338 -16.6320 -16.5968 -16.5949 -16.1096 -16.1096 -14.7861 -14.7832 -14.7719 -14.7690 -7.8961 -7.8958 -5.3452 -5.2264 -5.1430 -5.0072 -3.8875 -3.8216 -3.7883 -3.7448 -3.4807 -3.4312 -2.7566 -2.7524 -1.0860 -1.0760 -1.0357 -1.0099 -0.8863 -0.8400 -0.6841 -0.6803 -0.1440 -0.1289 -0.0072 0.0093 0.1977 0.2044 0.2340 0.2452 0.3202 0.3327 0.5761 0.5864 0.8715 0.8740 1.2839 1.2839 1.4602 1.4673 1.4736 1.4831 6.1983 6.1983 8.9931 9.0045 9.4547 9.5630 9.7143 9.8405 10.3551 10.3598 11.8720 11.8747 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2500-0.7519 ( 8829 PWs) bands (ev): -46.3809 -46.3809 -19.1790 -19.1773 -18.4531 -18.4422 -18.2952 -18.2924 -18.2471 -18.2385 -17.8899 -17.8881 -16.6343 -16.6244 -16.5627 -16.5600 -16.1310 -16.1188 -14.7850 -14.7793 -14.7695 -14.7671 -7.9232 -7.9192 -5.2286 -5.1681 -5.0925 -5.0347 -4.0268 -3.9267 -3.5944 -3.5522 -3.4366 -3.3832 -2.8603 -2.8574 -1.2899 -1.2408 -1.0118 -0.9932 -0.9079 -0.8832 -0.6813 -0.6664 -0.0771 -0.0679 -0.0146 -0.0103 0.1033 0.1227 0.2707 0.2761 0.3344 0.3497 0.6723 0.6789 0.7799 0.7828 1.3340 1.3370 1.4335 1.4362 1.4661 1.4694 6.2847 6.2864 9.1343 9.1917 9.4515 9.5118 9.6577 9.6769 10.6227 10.6431 11.6318 11.7084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2500-0.5183 ( 8826 PWs) bands (ev): -46.3809 -46.3809 -19.1417 -19.1398 -18.4711 -18.4547 -18.3221 -18.3123 -18.2529 -18.2435 -17.9693 -17.9651 -16.6261 -16.6139 -16.4971 -16.4907 -16.0366 -16.0186 -14.8641 -14.8563 -14.7648 -14.7637 -8.0706 -8.0658 -5.1759 -5.1618 -4.9136 -4.8755 -4.2006 -4.1159 -3.4004 -3.3758 -3.2102 -3.1630 -2.8200 -2.8058 -1.6408 -1.6128 -1.1419 -1.1176 -1.0049 -0.9804 -0.4798 -0.4696 -0.2783 -0.2700 -0.0367 -0.0311 0.1008 0.1083 0.3059 0.3145 0.4842 0.4900 0.6852 0.6896 0.7822 0.7860 1.3545 1.3565 1.4362 1.4390 1.4713 1.4746 6.2767 6.2802 9.1572 9.2002 9.5090 9.5469 9.9424 10.0111 11.0121 11.0867 11.3732 11.4670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6400 0.0000 ( 8825 PWs) bands (ev): -46.3809 -46.3809 -19.1277 -19.1270 -18.4891 -18.4475 -18.3662 -18.2902 -18.2633 -18.2464 -18.0055 -17.9860 -16.6562 -16.6231 -16.4613 -16.4281 -15.9502 -15.9428 -14.9252 -14.9246 -14.7651 -14.7609 -8.1508 -8.1476 -5.1630 -5.0889 -4.8637 -4.7734 -4.2256 -4.1997 -3.4742 -3.4571 -3.1553 -3.1476 -2.5415 -2.5320 -1.8224 -1.8187 -1.2696 -1.2489 -1.0279 -1.0142 -0.4076 -0.3977 -0.2394 -0.2338 -0.0383 -0.0223 0.0869 0.0966 0.3346 0.3383 0.5125 0.5188 0.6242 0.6265 0.7959 0.7976 1.3315 1.3424 1.4284 1.4349 1.5146 1.5187 6.2459 6.2483 9.1462 9.2190 9.4783 9.5653 10.3983 10.4487 10.5429 10.5842 11.4487 11.5045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6400 0.2336 ( 8838 PWs) bands (ev): -46.3810 -46.3810 -19.1489 -19.1470 -18.4726 -18.4460 -18.3358 -18.2910 -18.2563 -18.2432 -17.9674 -17.9554 -16.6334 -16.6041 -16.5116 -16.4831 -16.0329 -16.0202 -14.8643 -14.8588 -14.7682 -14.7649 -8.0666 -8.0619 -5.2242 -5.1243 -4.9508 -4.8266 -4.2159 -4.1286 -3.4166 -3.3730 -3.2945 -3.2698 -2.7513 -2.7345 -1.5977 -1.5592 -1.1216 -1.1050 -0.9514 -0.9375 -0.5976 -0.5889 -0.1225 -0.1115 -0.0668 -0.0566 0.0127 0.0281 0.3504 0.3595 0.4966 0.5046 0.6325 0.6367 0.7901 0.7923 1.3812 1.3917 1.4243 1.4290 1.4597 1.4675 6.2575 6.2606 9.1987 9.2484 9.5784 9.6186 9.7996 9.8324 10.7231 10.7939 11.5458 11.6501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6400 0.4672 ( 8829 PWs) bands (ev): -46.3809 -46.3809 -19.1790 -19.1773 -18.4531 -18.4422 -18.2952 -18.2924 -18.2471 -18.2385 -17.8899 -17.8881 -16.6342 -16.6243 -16.5627 -16.5601 -16.1310 -16.1188 -14.7850 -14.7793 -14.7695 -14.7671 -7.9232 -7.9192 -5.2286 -5.1681 -5.0925 -5.0347 -4.0268 -3.9267 -3.5945 -3.5522 -3.4366 -3.3832 -2.8602 -2.8574 -1.2899 -1.2408 -1.0118 -0.9932 -0.9079 -0.8832 -0.6813 -0.6664 -0.0771 -0.0678 -0.0146 -0.0103 0.1033 0.1227 0.2707 0.2761 0.3344 0.3497 0.6723 0.6789 0.7799 0.7828 1.3340 1.3370 1.4335 1.4362 1.4661 1.4694 6.2847 6.2864 9.1343 9.1917 9.4515 9.5118 9.6577 9.6769 10.6227 10.6431 11.6318 11.7084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6400-0.4672 ( 8829 PWs) bands (ev): -46.3809 -46.3809 -19.1790 -19.1773 -18.4531 -18.4422 -18.2952 -18.2924 -18.2471 -18.2385 -17.8899 -17.8881 -16.6342 -16.6244 -16.5627 -16.5601 -16.1310 -16.1188 -14.7850 -14.7793 -14.7695 -14.7671 -7.9232 -7.9192 -5.2286 -5.1681 -5.0925 -5.0347 -4.0268 -3.9267 -3.5944 -3.5522 -3.4366 -3.3832 -2.8602 -2.8574 -1.2899 -1.2408 -1.0118 -0.9932 -0.9079 -0.8832 -0.6813 -0.6664 -0.0771 -0.0678 -0.0146 -0.0103 0.1033 0.1227 0.2707 0.2761 0.3344 0.3497 0.6723 0.6789 0.7799 0.7828 1.3340 1.3370 1.4335 1.4362 1.4661 1.4694 6.2847 6.2864 9.1343 9.1917 9.4515 9.5118 9.6577 9.6769 10.6227 10.6431 11.6318 11.7084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6400-0.2336 ( 8838 PWs) bands (ev): -46.3810 -46.3810 -19.1490 -19.1473 -18.4718 -18.4468 -18.3347 -18.2917 -18.2549 -18.2435 -17.9670 -17.9553 -16.6564 -16.6271 -16.4845 -16.4562 -16.0386 -16.0241 -14.8619 -14.8570 -14.7709 -14.7664 -8.0669 -8.0626 -5.1463 -5.1161 -4.9813 -4.9613 -4.1158 -4.0451 -3.5657 -3.5410 -3.1365 -3.1203 -2.7775 -2.7644 -1.5666 -1.5405 -1.2546 -1.2207 -1.0214 -0.9988 -0.4917 -0.4821 -0.1537 -0.1455 0.0239 0.0400 0.1551 0.1661 0.2863 0.2901 0.4091 0.4226 0.6264 0.6288 0.8127 0.8144 1.3370 1.3454 1.4069 1.4130 1.4966 1.5008 6.2674 6.2694 9.1207 9.2230 9.4111 9.5200 9.9485 9.9948 10.9807 11.0083 11.4144 11.5084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4175-0.0712 ( 8821 PWs) bands (ev): -46.3809 -46.3809 -19.1258 -19.1249 -18.4982 -18.4548 -18.3761 -18.2995 -18.2666 -18.2477 -18.0391 -18.0184 -16.6414 -16.6130 -16.3880 -16.3602 -15.8846 -15.8695 -14.9497 -14.9462 -14.8279 -14.8216 -8.2767 -8.2731 -5.0817 -5.0097 -4.8494 -4.7657 -4.2522 -4.2249 -3.5688 -3.5521 -2.8890 -2.8665 -2.4553 -2.4337 -1.9126 -1.9015 -1.5846 -1.5498 -1.0848 -1.0684 -0.4524 -0.4364 -0.0980 -0.0926 0.1212 0.1284 0.2226 0.2351 0.3859 0.3921 0.4905 0.4957 0.5649 0.5676 0.7742 0.7801 1.2752 1.2827 1.4437 1.4488 1.4901 1.4962 6.1604 6.1647 9.0949 9.1608 9.4657 9.5364 10.3903 10.4309 10.8761 10.9562 11.2156 11.2414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4175 0.1624 ( 8848 PWs) bands (ev): -46.3810 -46.3810 -19.1272 -19.1256 -18.4940 -18.4482 -18.3725 -18.2929 -18.2659 -18.2461 -18.0201 -17.9990 -16.6329 -16.5990 -16.4410 -16.4077 -15.9543 -15.9335 -14.8999 -14.8898 -14.8134 -14.8096 -8.2035 -8.1981 -5.1621 -5.0824 -4.8180 -4.7121 -4.3008 -4.2443 -3.4569 -3.4469 -2.8895 -2.8621 -2.7946 -2.7683 -1.7195 -1.6844 -1.4506 -1.4394 -1.0526 -1.0395 -0.3756 -0.3644 -0.2091 -0.2015 -0.0956 -0.0913 0.1754 0.1955 0.3731 0.3829 0.5377 0.5457 0.6818 0.6880 0.7233 0.7302 1.3231 1.3336 1.4316 1.4394 1.4829 1.4866 6.2109 6.2160 9.1310 9.1995 9.4665 9.5427 10.2648 10.2942 10.9772 11.0342 11.1521 11.1971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4175 0.3960 ( 8826 PWs) bands (ev): -46.3809 -46.3809 -19.1417 -19.1398 -18.4711 -18.4547 -18.3221 -18.3123 -18.2529 -18.2435 -17.9693 -17.9652 -16.6261 -16.6138 -16.4972 -16.4907 -16.0366 -16.0186 -14.8641 -14.8563 -14.7648 -14.7637 -8.0706 -8.0658 -5.1759 -5.1617 -4.9136 -4.8755 -4.2006 -4.1159 -3.4004 -3.3759 -3.2102 -3.1630 -2.8200 -2.8058 -1.6408 -1.6128 -1.1419 -1.1176 -1.0049 -0.9804 -0.4798 -0.4696 -0.2783 -0.2701 -0.0367 -0.0311 0.1008 0.1083 0.3059 0.3145 0.4842 0.4899 0.6852 0.6896 0.7822 0.7860 1.3544 1.3565 1.4363 1.4391 1.4713 1.4746 6.2767 6.2802 9.1572 9.2002 9.5090 9.5469 9.9424 10.0111 11.0121 11.0867 11.3732 11.4670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4175-0.5384 ( 8838 PWs) bands (ev): -46.3810 -46.3810 -19.1489 -19.1470 -18.4726 -18.4460 -18.3358 -18.2910 -18.2563 -18.2432 -17.9674 -17.9554 -16.6334 -16.6041 -16.5116 -16.4832 -16.0329 -16.0202 -14.8643 -14.8588 -14.7682 -14.7649 -8.0666 -8.0619 -5.2242 -5.1242 -4.9508 -4.8266 -4.2159 -4.1286 -3.4166 -3.3730 -3.2945 -3.2698 -2.7513 -2.7345 -1.5977 -1.5592 -1.1216 -1.1050 -0.9513 -0.9375 -0.5976 -0.5889 -0.1225 -0.1115 -0.0668 -0.0566 0.0127 0.0281 0.3504 0.3595 0.4966 0.5046 0.6325 0.6367 0.7901 0.7923 1.3812 1.3917 1.4243 1.4290 1.4597 1.4674 6.2575 6.2606 9.1987 9.2484 9.5784 9.6186 9.7996 9.8324 10.7231 10.7939 11.5458 11.6502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4175-0.3048 ( 8839 PWs) bands (ev): -46.3810 -46.3810 -19.1399 -19.1384 -18.4743 -18.4644 -18.3276 -18.3214 -18.2544 -18.2486 -18.0064 -18.0060 -16.6186 -16.6076 -16.4271 -16.4214 -15.9548 -15.9389 -14.8947 -14.8931 -14.8213 -14.8149 -8.1960 -8.1916 -5.1360 -5.0644 -4.8950 -4.8134 -4.2486 -4.1813 -3.5311 -3.4901 -3.0178 -2.9873 -2.6443 -2.6154 -1.7073 -1.6554 -1.4077 -1.3683 -1.0907 -1.0791 -0.5116 -0.5052 -0.0524 -0.0377 -0.0115 -0.0033 0.2097 0.2294 0.3519 0.3598 0.5010 0.5054 0.5737 0.5819 0.7907 0.7959 1.3182 1.3208 1.4382 1.4410 1.4799 1.4824 6.1938 6.1975 9.1176 9.1667 9.5399 9.5955 10.0326 10.0849 10.7136 10.8282 11.4911 11.5113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.8069 ev ! total energy = -376.22882008 Ry Harris-Foulkes estimate = -376.22882008 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -201.00198692 Ry hartree contribution = 131.54493505 Ry xc contribution = -90.32423918 Ry ewald contribution = -216.44752902 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 26 iterations Writing output data file NaTeH6O6F.save init_run : 16.43s CPU 8.80s WALL ( 1 calls) electrons : 1024.04s CPU 544.49s WALL ( 1 calls) Called by init_run: wfcinit : 15.04s CPU 7.81s WALL ( 1 calls) potinit : 0.22s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 843.68s CPU 450.48s WALL ( 26 calls) sum_band : 175.35s CPU 91.03s WALL ( 26 calls) v_of_rho : 0.28s CPU 0.14s WALL ( 27 calls) v_h : 0.00s CPU 0.01s WALL ( 27 calls) v_xc : 0.28s CPU 0.14s WALL ( 27 calls) newd : 4.22s CPU 2.54s WALL ( 27 calls) mix_rho : 0.32s CPU 0.17s WALL ( 26 calls) Called by c_bands: init_us_2 : 3.65s CPU 1.97s WALL ( 3339 calls) cegterg : 821.45s CPU 439.06s WALL ( 1638 calls) Called by sum_band: sum_band:bec : 11.14s CPU 5.68s WALL ( 1638 calls) addusdens : 2.57s CPU 1.69s WALL ( 26 calls) Called by *egterg: h_psi : 587.46s CPU 309.15s WALL ( 5399 calls) s_psi : 29.76s CPU 15.47s WALL ( 5399 calls) g_psi : 1.04s CPU 0.55s WALL ( 3698 calls) cdiaghg : 115.38s CPU 65.86s WALL ( 5336 calls) cegterg:over : 33.60s CPU 18.35s WALL ( 3698 calls) cegterg:upda : 25.44s CPU 13.65s WALL ( 3698 calls) cegterg:last : 9.36s CPU 5.83s WALL ( 1638 calls) cdiaghg:chol : 6.76s CPU 3.77s WALL ( 5336 calls) cdiaghg:inve : 3.63s CPU 2.19s WALL ( 5336 calls) cdiaghg:para : 6.94s CPU 4.16s WALL ( 10672 calls) Called by h_psi: h_psi:vloc : 518.87s CPU 273.32s WALL ( 5399 calls) h_psi:vnl : 66.58s CPU 34.81s WALL ( 5399 calls) add_vuspsi : 34.27s CPU 17.83s WALL ( 5399 calls) General routines calbec : 45.65s CPU 23.80s WALL ( 7037 calls) fft : 0.61s CPU 0.34s WALL ( 821 calls) ffts : 0.12s CPU 0.09s WALL ( 212 calls) fftw : 620.35s CPU 325.78s WALL ( 1450884 calls) interpolate : 0.29s CPU 0.17s WALL ( 212 calls) Parallel routines fft_scatter : 286.12s CPU 150.32s WALL ( 1451917 calls) PWSCF : 17m29.35s CPU 9m25.31s WALL This run was terminated on: 3:57: 7 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=