Program PWSCF v.5.1.1 starts on 25Nov2015 at 12:18:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 19 5 1548 668 105 Max 35 20 6 1553 689 114 Sum 1641 949 281 74417 32691 5301 bravais-lattice index = 14 lattice parameter (alat) = 8.2162 a.u. unit-cell volume = 751.8344 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.216200 celldm(2)= 1.000000 celldm(3)= 1.496587 celldm(4)= 0.220078 celldm(5)= 0.220078 celldm(6)= 0.340151 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.340151 0.940371 0.000000 ) a(3) = ( 0.329365 0.231112 1.441485 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.361720 -0.170496 ) b(2) = ( 0.000000 1.063410 -0.170496 ) b(3) = ( 0.000000 0.000000 0.693729 ) PseudoPot. # 1 for O read from file: /home/autes/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 Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Bi 5.00 208.98040 Bi( 1.00) B 3.00 10.81100 B( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 76 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1734323), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3468646), wk = 0.0069444 k( 4) = ( 0.0000000 0.1772351 -0.0284160), wk = 0.0138889 k( 5) = ( 0.0000000 0.1772351 0.1450163), wk = 0.0138889 k( 6) = ( 0.0000000 0.1772351 -0.3752806), wk = 0.0138889 k( 7) = ( 0.0000000 0.1772351 -0.2018483), wk = 0.0138889 k( 8) = ( 0.0000000 0.3544701 -0.0568320), wk = 0.0138889 k( 9) = ( 0.0000000 0.3544701 0.1166003), wk = 0.0138889 k( 10) = ( 0.0000000 0.3544701 -0.4036966), wk = 0.0138889 k( 11) = ( 0.0000000 0.3544701 -0.2302643), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5317052 0.0852480), wk = 0.0069444 k( 13) = ( 0.0000000 -0.5317052 0.2586803), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5317052 -0.2616166), wk = 0.0069444 k( 15) = ( 0.1666667 -0.0602867 -0.0284160), wk = 0.0138889 k( 16) = ( 0.1666667 -0.0602867 0.1450163), wk = 0.0138889 k( 17) = ( 0.1666667 -0.0602867 -0.3752806), wk = 0.0138889 k( 18) = ( 0.1666667 -0.0602867 -0.2018483), wk = 0.0138889 k( 19) = ( 0.1666667 0.1169483 -0.0568320), wk = 0.0138889 k( 20) = ( 0.1666667 0.1169483 0.1166003), wk = 0.0138889 k( 21) = ( 0.1666667 0.1169483 -0.4036966), wk = 0.0138889 k( 22) = ( 0.1666667 0.1169483 -0.2302643), wk = 0.0138889 k( 23) = ( 0.1666667 0.2941834 -0.0852480), wk = 0.0138889 k( 24) = ( 0.1666667 0.2941834 0.0881843), wk = 0.0138889 k( 25) = ( 0.1666667 0.2941834 -0.4321126), wk = 0.0138889 k( 26) = ( 0.1666667 0.2941834 -0.2586803), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5919919 0.0568320), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5919919 0.2302643), wk = 0.0138889 k( 29) = ( 0.1666667 -0.5919919 -0.2900326), wk = 0.0138889 k( 30) = ( 0.1666667 -0.5919919 -0.1166003), wk = 0.0138889 k( 31) = ( 0.1666667 -0.4147568 0.0284160), wk = 0.0138889 k( 32) = ( 0.1666667 -0.4147568 0.2018483), wk = 0.0138889 k( 33) = ( 0.1666667 -0.4147568 -0.3184486), wk = 0.0138889 k( 34) = ( 0.1666667 -0.4147568 -0.1450163), wk = 0.0138889 k( 35) = ( 0.1666667 -0.2375218 -0.0000000), wk = 0.0138889 k( 36) = ( 0.1666667 -0.2375218 0.1734323), wk = 0.0138889 k( 37) = ( 0.1666667 -0.2375218 -0.3468646), wk = 0.0138889 k( 38) = ( 0.1666667 -0.2375218 -0.1734323), wk = 0.0138889 k( 39) = ( 0.3333333 -0.1205734 -0.0568320), wk = 0.0138889 k( 40) = ( 0.3333333 -0.1205734 0.1166003), wk = 0.0138889 k( 41) = ( 0.3333333 -0.1205734 -0.4036966), wk = 0.0138889 k( 42) = ( 0.3333333 -0.1205734 -0.2302643), wk = 0.0138889 k( 43) = ( 0.3333333 0.0566616 -0.0852480), wk = 0.0138889 k( 44) = ( 0.3333333 0.0566616 0.0881843), wk = 0.0138889 k( 45) = ( 0.3333333 0.0566616 -0.4321126), wk = 0.0138889 k( 46) = ( 0.3333333 0.0566616 -0.2586803), wk = 0.0138889 k( 47) = ( 0.3333333 0.2338967 -0.1136640), wk = 0.0138889 k( 48) = ( 0.3333333 0.2338967 0.0597683), wk = 0.0138889 k( 49) = ( 0.3333333 0.2338967 -0.4605286), wk = 0.0138889 k( 50) = ( 0.3333333 0.2338967 -0.2870963), wk = 0.0138889 k( 51) = ( 0.3333333 -0.6522786 0.0284160), wk = 0.0138889 k( 52) = ( 0.3333333 -0.6522786 0.2018483), wk = 0.0138889 k( 53) = ( 0.3333333 -0.6522786 -0.3184486), wk = 0.0138889 k( 54) = ( 0.3333333 -0.6522786 -0.1450163), wk = 0.0138889 k( 55) = ( 0.3333333 -0.4750435 0.0000000), wk = 0.0138889 k( 56) = ( 0.3333333 -0.4750435 0.1734323), wk = 0.0138889 k( 57) = ( 0.3333333 -0.4750435 -0.3468646), wk = 0.0138889 k( 58) = ( 0.3333333 -0.4750435 -0.1734323), wk = 0.0138889 k( 59) = ( 0.3333333 -0.2978085 -0.0284160), wk = 0.0138889 k( 60) = ( 0.3333333 -0.2978085 0.1450163), wk = 0.0138889 k( 61) = ( 0.3333333 -0.2978085 -0.3752806), wk = 0.0138889 k( 62) = ( 0.3333333 -0.2978085 -0.2018483), wk = 0.0138889 k( 63) = ( -0.5000000 0.1808601 0.0852480), wk = 0.0069444 k( 64) = ( -0.5000000 0.1808601 0.2586803), wk = 0.0138889 k( 65) = ( -0.5000000 0.1808601 -0.2616166), wk = 0.0069444 k( 66) = ( -0.5000000 0.3580952 0.0568320), wk = 0.0138889 k( 67) = ( -0.5000000 0.3580952 0.2302643), wk = 0.0138889 k( 68) = ( -0.5000000 0.3580952 -0.2900326), wk = 0.0138889 k( 69) = ( -0.5000000 0.3580952 -0.1166003), wk = 0.0138889 k( 70) = ( -0.5000000 0.5353303 0.0284160), wk = 0.0138889 k( 71) = ( -0.5000000 0.5353303 0.2018483), wk = 0.0138889 k( 72) = ( -0.5000000 0.5353303 -0.3184486), wk = 0.0138889 k( 73) = ( -0.5000000 0.5353303 -0.1450163), wk = 0.0138889 k( 74) = ( -0.5000000 -0.3508450 0.1704960), wk = 0.0069444 k( 75) = ( -0.5000000 -0.3508450 0.3439283), wk = 0.0138889 k( 76) = ( -0.5000000 -0.3508450 -0.1763686), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889 k( 9) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0138889 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 11) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 15) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0138889 k( 17) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0138889 k( 18) = ( 0.1666667 0.0000000 -0.2500000), wk = 0.0138889 k( 19) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0138889 k( 21) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 22) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0138889 k( 23) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0138889 k( 24) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0138889 k( 25) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0138889 k( 26) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 30) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0138889 k( 31) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0138889 k( 33) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0138889 k( 35) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0138889 k( 36) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0138889 k( 37) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 38) = ( 0.1666667 -0.1666667 -0.2500000), wk = 0.0138889 k( 39) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0138889 k( 40) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0138889 k( 41) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0138889 k( 42) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0138889 k( 43) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0138889 k( 45) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0138889 k( 46) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0138889 k( 47) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 48) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0138889 k( 49) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 50) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0138889 k( 51) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0138889 k( 52) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0138889 k( 53) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 54) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0138889 k( 55) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0138889 k( 56) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0138889 k( 57) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 58) = ( 0.3333333 -0.3333333 -0.2500000), wk = 0.0138889 k( 59) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0138889 k( 60) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0138889 k( 61) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0138889 k( 62) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0138889 k( 63) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 64) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0138889 k( 65) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0069444 k( 66) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0138889 k( 67) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0138889 k( 68) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 69) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0138889 k( 70) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0138889 k( 71) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0138889 k( 72) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 73) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0138889 k( 74) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 75) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 76) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 74417 G-vectors FFT dimensions: ( 48, 48, 72) Smooth grid: 32691 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 176, 60) NL pseudopotentials 0.19 Mb ( 88, 142) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1553) G-vector shells 0.01 Mb ( 1483) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 176, 240) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 0.26 Mb ( 142, 2, 60) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 49.99829, renormalised to 50.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 59.3 secs per-process dynamical memory: 36.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 88.0 secs total energy = -224.91841188 Ry Harris-Foulkes estimate = -225.86201165 Ry estimated scf accuracy < 2.33185231 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.66E-03, avg # of iterations = 2.0 total cpu time spent up to now is 105.8 secs total energy = -224.95511514 Ry Harris-Foulkes estimate = -225.13821422 Ry estimated scf accuracy < 0.38547339 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.71E-04, avg # of iterations = 3.1 total cpu time spent up to now is 137.5 secs total energy = -225.19387821 Ry Harris-Foulkes estimate = -225.28574095 Ry estimated scf accuracy < 0.25022748 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.00E-04, avg # of iterations = 1.0 total cpu time spent up to now is 152.6 secs total energy = -225.17379743 Ry Harris-Foulkes estimate = -225.21046041 Ry estimated scf accuracy < 0.07049982 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 3.0 total cpu time spent up to now is 183.8 secs total energy = -225.23525234 Ry Harris-Foulkes estimate = -225.25585900 Ry estimated scf accuracy < 0.11489497 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 1.0 negative rho (up, down): 3.256E-05 0.000E+00 total cpu time spent up to now is 199.1 secs total energy = -225.20263960 Ry Harris-Foulkes estimate = -225.23625529 Ry estimated scf accuracy < 0.07107479 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 3.4 negative rho (up, down): 3.202E-05 0.000E+00 total cpu time spent up to now is 220.5 secs total energy = -225.21789217 Ry Harris-Foulkes estimate = -225.21795586 Ry estimated scf accuracy < 0.00115474 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-06, avg # of iterations = 4.0 negative rho (up, down): 3.428E-05 0.000E+00 total cpu time spent up to now is 257.3 secs total energy = -225.22222893 Ry Harris-Foulkes estimate = -225.22239513 Ry estimated scf accuracy < 0.00139897 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-06, avg # of iterations = 1.0 negative rho (up, down): 4.821E-05 0.000E+00 total cpu time spent up to now is 272.4 secs total energy = -225.22179504 Ry Harris-Foulkes estimate = -225.22224015 Ry estimated scf accuracy < 0.00109952 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-06, avg # of iterations = 4.0 negative rho (up, down): 5.058E-05 0.000E+00 total cpu time spent up to now is 308.2 secs total energy = -225.22326246 Ry Harris-Foulkes estimate = -225.22385042 Ry estimated scf accuracy < 0.00606727 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-06, avg # of iterations = 1.0 negative rho (up, down): 6.105E-05 0.000E+00 total cpu time spent up to now is 323.3 secs total energy = -225.22205480 Ry Harris-Foulkes estimate = -225.22329982 Ry estimated scf accuracy < 0.00495768 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-06, avg # of iterations = 3.0 negative rho (up, down): 6.069E-05 0.000E+00 total cpu time spent up to now is 349.7 secs total energy = -225.22230582 Ry Harris-Foulkes estimate = -225.22233620 Ry estimated scf accuracy < 0.00138828 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-06, avg # of iterations = 1.0 negative rho (up, down): 6.062E-05 0.000E+00 total cpu time spent up to now is 364.8 secs total energy = -225.22214485 Ry Harris-Foulkes estimate = -225.22231154 Ry estimated scf accuracy < 0.00129743 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-06, avg # of iterations = 1.0 negative rho (up, down): 5.947E-05 0.000E+00 total cpu time spent up to now is 379.9 secs total energy = -225.22210084 Ry Harris-Foulkes estimate = -225.22215607 Ry estimated scf accuracy < 0.00089484 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 1.0 negative rho (up, down): 5.917E-05 0.000E+00 total cpu time spent up to now is 395.1 secs total energy = -225.22206690 Ry Harris-Foulkes estimate = -225.22210888 Ry estimated scf accuracy < 0.00071961 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 1.0 negative rho (up, down): 5.779E-05 0.000E+00 total cpu time spent up to now is 410.2 secs total energy = -225.22178149 Ry Harris-Foulkes estimate = -225.22207218 Ry estimated scf accuracy < 0.00059432 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 4.0 negative rho (up, down): 6.008E-05 0.000E+00 total cpu time spent up to now is 433.9 secs total energy = -225.22193036 Ry Harris-Foulkes estimate = -225.22193672 Ry estimated scf accuracy < 0.00003245 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.49E-08, avg # of iterations = 4.0 negative rho (up, down): 5.923E-05 0.000E+00 total cpu time spent up to now is 463.0 secs total energy = -225.22194901 Ry Harris-Foulkes estimate = -225.22195521 Ry estimated scf accuracy < 0.00001872 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.74E-08, avg # of iterations = 1.5 negative rho (up, down): 5.941E-05 0.000E+00 total cpu time spent up to now is 479.0 secs total energy = -225.22194936 Ry Harris-Foulkes estimate = -225.22195012 Ry estimated scf accuracy < 0.00000756 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 3.0 negative rho (up, down): 6.040E-05 0.000E+00 total cpu time spent up to now is 508.7 secs total energy = -225.22194846 Ry Harris-Foulkes estimate = -225.22195588 Ry estimated scf accuracy < 0.00002102 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 3.3 negative rho (up, down): 6.035E-05 0.000E+00 total cpu time spent up to now is 528.4 secs total energy = -225.22194706 Ry Harris-Foulkes estimate = -225.22194985 Ry estimated scf accuracy < 0.00000471 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.42E-09, avg # of iterations = 3.7 negative rho (up, down): 6.033E-05 0.000E+00 total cpu time spent up to now is 562.3 secs total energy = -225.22194806 Ry Harris-Foulkes estimate = -225.22195390 Ry estimated scf accuracy < 0.00001277 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.42E-09, avg # of iterations = 4.0 negative rho (up, down): 6.055E-05 0.000E+00 total cpu time spent up to now is 589.2 secs total energy = -225.22194970 Ry Harris-Foulkes estimate = -225.22194990 Ry estimated scf accuracy < 0.00000033 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.64E-10, avg # of iterations = 4.1 negative rho (up, down): 6.058E-05 0.000E+00 total cpu time spent up to now is 620.6 secs total energy = -225.22194988 Ry Harris-Foulkes estimate = -225.22194994 Ry estimated scf accuracy < 0.00000015 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.99E-10, avg # of iterations = 1.0 negative rho (up, down): 6.041E-05 0.000E+00 total cpu time spent up to now is 636.7 secs total energy = -225.22194987 Ry Harris-Foulkes estimate = -225.22194988 Ry estimated scf accuracy < 0.00000004 Ry iteration # 26 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.11E-11, avg # of iterations = 3.0 negative rho (up, down): 6.042E-05 0.000E+00 total cpu time spent up to now is 666.2 secs total energy = -225.22194989 Ry Harris-Foulkes estimate = -225.22194990 Ry estimated scf accuracy < 0.00000001 Ry iteration # 27 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-11, avg # of iterations = 1.0 negative rho (up, down): 6.038E-05 0.000E+00 total cpu time spent up to now is 681.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4079 PWs) bands (ev): -16.4246 -16.4246 -15.0538 -15.0538 -14.4188 -14.4188 -13.8390 -13.8390 -13.7516 -13.7516 -13.3613 -13.3613 -5.3012 -5.3012 -4.5653 -4.5653 -3.5277 -3.5277 -2.8155 -2.8155 -2.7623 -2.7623 -1.2088 -1.2088 -0.3078 -0.3078 0.0394 0.0394 0.2845 0.2845 1.1365 1.1365 1.4720 1.4720 1.8717 1.8717 2.1964 2.1964 2.2938 2.2938 2.4218 2.4218 2.7794 2.7794 2.9219 2.9219 3.1593 3.1593 3.3118 3.3118 8.2142 8.2142 9.9190 9.9190 10.4760 10.4760 10.9040 10.9040 12.2012 12.2012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1734 ( 4078 PWs) bands (ev): -16.3729 -16.3701 -15.2763 -15.2673 -14.2133 -14.2050 -13.8619 -13.8599 -13.7088 -13.7051 -13.4235 -13.4183 -5.2578 -5.2508 -4.7449 -4.7435 -3.3421 -3.3251 -2.9718 -2.9377 -2.6398 -2.6029 -1.1394 -1.0937 -0.4027 -0.3580 -0.0742 0.0940 0.3322 0.4546 0.6340 0.8218 1.2791 1.4185 1.6348 1.6577 2.2784 2.2805 2.4756 2.4784 2.6504 2.6637 2.8703 2.9100 2.9589 2.9675 3.1145 3.1200 3.4093 3.4131 7.9149 7.9634 9.6884 9.8409 10.3877 10.6967 11.0806 11.1098 12.1608 12.2939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3469 ( 4066 PWs) bands (ev): -16.3062 -16.3062 -15.4480 -15.4480 -14.0445 -14.0445 -13.8853 -13.8853 -13.5823 -13.5823 -13.5671 -13.5671 -5.1664 -5.1664 -4.9360 -4.9360 -3.1590 -3.1590 -3.0190 -3.0190 -2.5536 -2.5536 -1.0365 -1.0365 -0.3835 -0.3835 -0.1353 -0.1353 0.4515 0.4515 0.5689 0.5689 1.2003 1.2003 1.5124 1.5124 2.3044 2.3044 2.4867 2.4867 2.7008 2.7008 2.9371 2.9371 3.0971 3.0971 3.2906 3.2906 3.4931 3.4931 7.6494 7.6494 9.6377 9.6377 10.5512 10.5512 11.4131 11.4131 12.1475 12.1475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1772-0.0284 ( 4088 PWs) bands (ev): -16.3460 -16.3449 -15.0585 -15.0523 -14.4152 -14.4102 -13.9072 -13.9049 -13.7675 -13.7643 -13.4095 -13.4023 -5.3511 -5.3460 -4.7207 -4.7140 -3.4079 -3.3961 -2.7886 -2.7726 -2.5263 -2.5074 -1.3550 -1.2704 -0.4846 -0.4390 -0.0781 0.0017 0.3045 0.3335 1.0554 1.1028 1.4771 1.5604 1.6708 1.7224 2.2967 2.3191 2.3864 2.4192 2.5634 2.5925 2.7741 2.7920 2.9501 2.9583 3.1280 3.1315 3.3309 3.3344 7.9699 8.3817 9.6135 9.9273 10.4410 10.6242 11.1708 11.2254 12.1262 12.2561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1772 0.1450 ( 4076 PWs) bands (ev): -16.3103 -16.3071 -15.2079 -15.2008 -14.2565 -14.2489 -13.9471 -13.9452 -13.7660 -13.7637 -13.4106 -13.4082 -5.4023 -5.3907 -4.6838 -4.6822 -3.3314 -3.3095 -2.8809 -2.8470 -2.4638 -2.4435 -1.3335 -1.2734 -0.4266 -0.3854 -0.1565 -0.0663 0.2672 0.3878 0.7402 0.8672 1.4581 1.5027 1.7478 1.7632 2.1824 2.1890 2.4564 2.4714 2.6420 2.6489 2.8979 2.9066 2.9976 3.0319 3.1219 3.1418 3.4149 3.4174 7.8801 8.1883 9.6516 9.8124 10.4855 10.6220 11.2711 11.2882 12.1009 12.1561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1772-0.3753 ( 4074 PWs) bands (ev): -16.2379 -16.2364 -15.3965 -15.3924 -14.1552 -14.1499 -13.9227 -13.9205 -13.6781 -13.6712 -13.4974 -13.4935 -5.3845 -5.3701 -4.8053 -4.8035 -3.1162 -3.0917 -2.9433 -2.9129 -2.5240 -2.5012 -1.1923 -1.1507 -0.5203 -0.4618 -0.1652 -0.0629 0.4445 0.4976 0.6581 0.6720 1.1977 1.2673 1.6099 1.6797 2.2521 2.2571 2.4372 2.4489 2.6460 2.6535 2.9171 2.9292 3.0662 3.0867 3.3206 3.3431 3.4639 3.4706 7.6808 7.9667 9.5785 9.7657 10.5648 10.6253 11.5034 11.5303 12.0706 12.1105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1772-0.2018 ( 4092 PWs) bands (ev): -16.2850 -16.2825 -15.2782 -15.2684 -14.2710 -14.2660 -13.8941 -13.8931 -13.6780 -13.6710 -13.4919 -13.4826 -5.3220 -5.3145 -4.8567 -4.8490 -3.2037 -3.1910 -2.8765 -2.8501 -2.5696 -2.5287 -1.2045 -1.1207 -0.5628 -0.5150 -0.0879 0.0236 0.4293 0.4873 0.7609 0.7964 1.2440 1.3141 1.7602 1.8279 2.1924 2.2073 2.3978 2.3999 2.6864 2.6885 2.8824 2.9176 2.9757 2.9848 3.2116 3.2385 3.3959 3.3980 7.7791 8.1417 9.5587 9.8793 10.5015 10.7186 11.3392 11.3434 12.1234 12.2563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3545-0.0568 ( 4094 PWs) bands (ev): -16.1542 -16.1528 -15.0813 -15.0729 -14.4770 -14.4713 -13.9942 -13.9904 -13.7776 -13.7742 -13.5016 -13.4927 -5.5930 -5.5856 -4.7710 -4.7624 -3.1785 -3.1547 -2.7022 -2.6922 -2.3362 -2.3101 -1.2363 -1.1607 -0.6401 -0.6080 -0.0945 -0.0303 0.2477 0.3179 0.7247 0.7840 1.3985 1.4519 1.5993 1.6663 2.3011 2.3261 2.4013 2.4420 2.5037 2.5283 2.9450 2.9544 3.0872 3.0940 3.2886 3.3241 3.4558 3.4916 7.9072 8.3886 9.4172 9.8137 10.6229 10.8949 11.5422 11.5651 12.0232 12.1852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3545 0.1166 ( 4081 PWs) bands (ev): -16.1360 -16.1332 -15.1174 -15.1126 -14.4809 -14.4765 -14.0128 -14.0092 -13.7647 -13.7637 -13.4647 -13.4597 -5.7298 -5.7206 -4.5436 -4.5413 -3.1294 -3.1196 -2.7700 -2.7501 -2.2459 -2.2423 -1.4183 -1.3298 -0.6372 -0.5607 -0.2840 -0.2160 0.2422 0.3539 0.6566 0.7041 1.4021 1.4379 1.9246 1.9490 2.2149 2.2324 2.3812 2.3955 2.6584 2.6815 2.8730 2.8988 3.0397 3.0679 3.3012 3.3186 3.4904 3.5271 7.9590 8.3020 9.5058 9.7352 10.7236 10.9324 11.5051 11.5261 11.9799 12.0482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3545-0.4037 ( 4071 PWs) bands (ev): -16.0787 -16.0771 -15.2494 -15.2430 -14.4885 -14.4827 -13.9548 -13.9519 -13.7215 -13.7178 -13.4734 -13.4723 -5.7841 -5.7715 -4.4913 -4.4906 -2.9786 -2.9373 -2.8309 -2.8165 -2.4675 -2.4486 -1.2909 -1.2376 -0.5936 -0.5486 -0.1798 -0.1637 0.3268 0.4406 0.5761 0.6178 1.1679 1.2553 1.8691 1.9256 2.1317 2.1519 2.3445 2.3562 2.7672 2.7915 2.9129 2.9354 3.0672 3.0900 3.3786 3.3829 3.4887 3.5206 7.9465 8.2824 9.5633 9.7514 10.7672 10.8814 11.6010 11.6444 11.9286 12.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3545-0.2303 ( 4082 PWs) bands (ev): -16.1019 -16.0998 -15.2103 -15.2018 -14.4843 -14.4836 -13.9300 -13.9289 -13.7239 -13.7176 -13.5222 -13.5156 -5.6652 -5.6526 -4.7065 -4.6949 -3.0258 -3.0022 -2.7593 -2.7299 -2.5344 -2.5033 -1.1298 -1.0703 -0.6239 -0.5790 -0.0075 0.0442 0.4134 0.4510 0.6093 0.6752 1.0899 1.1805 1.5662 1.6414 2.2021 2.2153 2.3837 2.4011 2.7665 2.7895 2.9241 2.9392 3.0187 3.0338 3.3764 3.3867 3.4916 3.5212 7.8872 8.3529 9.4925 9.8296 10.6756 10.8697 11.6188 11.6468 12.0255 12.0820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5317 0.0852 ( 4100 PWs) bands (ev): -16.0284 -16.0284 -15.1126 -15.1126 -14.5492 -14.5492 -13.9890 -13.9890 -13.7784 -13.7784 -13.5493 -13.5493 -5.7274 -5.7274 -4.7476 -4.7476 -3.1329 -3.1329 -2.6388 -2.6388 -2.2413 -2.2413 -0.9466 -0.9466 -0.6897 -0.6897 -0.0570 -0.0570 0.2050 0.2050 0.6159 0.6159 1.2884 1.2884 1.5215 1.5215 2.2138 2.2138 2.4610 2.4610 2.5149 2.5149 2.9552 2.9552 3.1273 3.1273 3.3845 3.3845 3.7388 3.7388 8.1389 8.1389 9.5789 9.5789 10.8168 10.8168 11.7212 11.7212 12.0231 12.0231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5317 0.2587 ( 4088 PWs) bands (ev): -16.0079 -16.0059 -15.1039 -15.1021 -14.6592 -14.6526 -13.9702 -13.9675 -13.7547 -13.7518 -13.5142 -13.5104 -5.8597 -5.8550 -4.5359 -4.5287 -3.0309 -3.0258 -2.6841 -2.6665 -2.3494 -2.3416 -1.1580 -1.1108 -0.6969 -0.6304 -0.0978 -0.0095 0.2364 0.3223 0.5483 0.5543 1.0987 1.1702 1.6917 1.7471 2.2255 2.2389 2.3621 2.3714 2.7143 2.7468 2.8807 2.8958 3.1429 3.1543 3.3807 3.3840 3.6710 3.6941 8.1369 8.2071 9.6089 9.6298 10.8751 10.9415 11.6346 11.7012 11.9098 11.9737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5317-0.2616 ( 4068 PWs) bands (ev): -15.9839 -15.9839 -15.0903 -15.0903 -14.7520 -14.7520 -13.9622 -13.9622 -13.7335 -13.7335 -13.4712 -13.4712 -5.9581 -5.9581 -4.3330 -4.3330 -2.8429 -2.8429 -2.7733 -2.7733 -2.4796 -2.4796 -1.2948 -1.2948 -0.6483 -0.6483 0.0155 0.0155 0.2158 0.2158 0.4646 0.4646 1.1577 1.1577 1.9135 1.9135 2.1766 2.1766 2.3235 2.3235 2.6636 2.6636 3.0650 3.0650 3.1823 3.1823 3.3652 3.3652 3.5923 3.5923 8.2050 8.2050 9.6631 9.6631 11.0209 11.0209 11.5984 11.5984 11.8535 11.8535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0603-0.0284 ( 4088 PWs) bands (ev): -16.3460 -16.3449 -15.0585 -15.0523 -14.4152 -14.4102 -13.9072 -13.9049 -13.7675 -13.7643 -13.4095 -13.4023 -5.3511 -5.3460 -4.7207 -4.7140 -3.4079 -3.3961 -2.7886 -2.7726 -2.5263 -2.5074 -1.3550 -1.2704 -0.4846 -0.4390 -0.0781 0.0017 0.3045 0.3335 1.0554 1.1028 1.4771 1.5604 1.6708 1.7224 2.2967 2.3191 2.3864 2.4192 2.5634 2.5925 2.7741 2.7920 2.9501 2.9583 3.1280 3.1315 3.3309 3.3344 7.9699 8.3817 9.6135 9.9273 10.4410 10.6242 11.1708 11.2254 12.1262 12.2561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0603 0.1450 ( 4076 PWs) bands (ev): -16.3103 -16.3071 -15.2079 -15.2008 -14.2565 -14.2489 -13.9471 -13.9452 -13.7660 -13.7637 -13.4106 -13.4082 -5.4023 -5.3907 -4.6838 -4.6822 -3.3314 -3.3095 -2.8809 -2.8470 -2.4638 -2.4435 -1.3335 -1.2734 -0.4266 -0.3854 -0.1565 -0.0663 0.2672 0.3878 0.7402 0.8672 1.4581 1.5027 1.7478 1.7632 2.1824 2.1890 2.4564 2.4714 2.6420 2.6489 2.8979 2.9066 2.9976 3.0319 3.1219 3.1418 3.4149 3.4174 7.8801 8.1883 9.6516 9.8124 10.4855 10.6220 11.2711 11.2882 12.1009 12.1561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0603-0.3753 ( 4074 PWs) bands (ev): -16.2379 -16.2364 -15.3965 -15.3924 -14.1552 -14.1499 -13.9227 -13.9205 -13.6781 -13.6712 -13.4974 -13.4935 -5.3845 -5.3701 -4.8053 -4.8035 -3.1162 -3.0917 -2.9433 -2.9129 -2.5240 -2.5012 -1.1923 -1.1507 -0.5203 -0.4618 -0.1652 -0.0629 0.4445 0.4976 0.6581 0.6720 1.1977 1.2673 1.6099 1.6797 2.2521 2.2571 2.4372 2.4489 2.6460 2.6535 2.9171 2.9292 3.0662 3.0867 3.3206 3.3431 3.4639 3.4706 7.6808 7.9667 9.5785 9.7657 10.5648 10.6253 11.5034 11.5303 12.0706 12.1105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0603-0.2018 ( 4092 PWs) bands (ev): -16.2850 -16.2825 -15.2782 -15.2684 -14.2710 -14.2660 -13.8941 -13.8931 -13.6780 -13.6710 -13.4919 -13.4826 -5.3220 -5.3145 -4.8567 -4.8490 -3.2037 -3.1910 -2.8765 -2.8501 -2.5696 -2.5287 -1.2045 -1.1207 -0.5628 -0.5150 -0.0879 0.0236 0.4293 0.4873 0.7609 0.7964 1.2440 1.3141 1.7602 1.8279 2.1924 2.2073 2.3978 2.3999 2.6864 2.6885 2.8824 2.9176 2.9757 2.9848 3.2116 3.2385 3.3959 3.3980 7.7791 8.1417 9.5587 9.8793 10.5015 10.7186 11.3392 11.3434 12.1234 12.2563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1169-0.0568 ( 4088 PWs) bands (ev): -16.2892 -16.2871 -15.0476 -15.0404 -14.4083 -14.3995 -13.9867 -13.9859 -13.7486 -13.7388 -13.4672 -13.4534 -5.4115 -5.3962 -4.7977 -4.7889 -3.3160 -3.3093 -2.6682 -2.6491 -2.3133 -2.3008 -1.3473 -1.1958 -0.7027 -0.5807 -0.1083 -0.0344 0.2724 0.2777 0.8733 0.9757 1.2416 1.3160 1.6964 1.7731 2.3079 2.3326 2.4626 2.4738 2.6106 2.6393 2.8741 2.9361 3.0093 3.0280 3.0994 3.1073 3.3049 3.3125 7.9949 8.3136 9.6455 10.0193 10.2783 10.5483 11.2968 11.3497 12.2390 12.4205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1169 0.1166 ( 4085 PWs) bands (ev): -16.2687 -16.2647 -15.1466 -15.1415 -14.2589 -14.2481 -13.9787 -13.9782 -13.8619 -13.8534 -13.4308 -13.4215 -5.4126 -5.3974 -4.7444 -4.7428 -3.3126 -3.2872 -2.6978 -2.6497 -2.3605 -2.3453 -1.4732 -1.3893 -0.4996 -0.4129 -0.0459 -0.0003 0.2855 0.3494 0.5368 0.6880 1.4116 1.5334 1.7110 1.8892 2.1654 2.1749 2.4749 2.4773 2.6231 2.6269 2.8998 2.9131 2.9400 2.9472 3.1631 3.2031 3.4073 3.4174 7.9447 8.2787 9.7310 9.9242 10.3317 10.3952 11.3587 11.3848 12.1769 12.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1169-0.4037 ( 4080 PWs) bands (ev): -16.1887 -16.1862 -15.3595 -15.3520 -14.1393 -14.1377 -13.9789 -13.9764 -13.7905 -13.7867 -13.4663 -13.4636 -5.4539 -5.4347 -4.7842 -4.7783 -3.0924 -3.0619 -2.7191 -2.7069 -2.5528 -2.5133 -1.3673 -1.3272 -0.5833 -0.4614 -0.0871 0.0193 0.3340 0.4057 0.7284 0.7965 1.4003 1.4559 1.7746 1.8201 2.0172 2.0184 2.3433 2.3757 2.4502 2.4551 2.8881 2.8925 3.0190 3.0444 3.4146 3.4641 3.4707 3.4808 7.7343 8.0503 9.5420 9.8793 10.4399 10.5671 11.5913 11.6448 12.1513 12.2207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1169-0.2303 ( 4082 PWs) bands (ev): -16.2168 -16.2149 -15.2847 -15.2727 -14.2583 -14.2552 -13.9933 -13.9908 -13.6232 -13.6170 -13.5539 -13.5448 -5.4540 -5.4349 -4.8288 -4.8254 -3.0907 -3.0800 -2.7940 -2.7593 -2.4326 -2.3838 -1.2009 -1.1094 -0.8197 -0.7127 -0.0074 0.0363 0.3172 0.3591 0.8359 0.8470 1.4564 1.4802 1.6000 1.6785 2.0369 2.0527 2.4069 2.4410 2.5948 2.6276 2.8669 2.8837 2.9862 3.0265 3.2224 3.2739 3.4801 3.4931 7.8108 8.0860 9.4736 9.9483 10.3480 10.7852 11.4823 11.4873 12.2690 12.4726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2942-0.0852 ( 4094 PWs) bands (ev): -16.1034 -16.1007 -15.0534 -15.0454 -14.4885 -14.4807 -14.0689 -14.0674 -13.7562 -13.7449 -13.5529 -13.5383 -5.7363 -5.7212 -4.6555 -4.6455 -3.1725 -3.1469 -2.5153 -2.4967 -2.1249 -2.1035 -1.2529 -1.0945 -0.8761 -0.7423 -0.2628 -0.2033 0.3423 0.3797 0.4935 0.6026 1.2267 1.2552 1.6934 1.7501 2.3068 2.3260 2.3880 2.4473 2.6090 2.6531 2.9298 2.9399 3.0521 3.0624 3.2038 3.2593 3.5268 3.5809 7.9250 8.3172 9.5155 9.8764 10.5037 10.7749 11.6181 11.6376 12.2475 12.3538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2942 0.0882 ( 4096 PWs) bands (ev): -16.1000 -16.0956 -15.0689 -15.0661 -14.4588 -14.4544 -14.0302 -14.0252 -13.8534 -13.8461 -13.5121 -13.4993 -5.7060 -5.6946 -4.5965 -4.5935 -3.1876 -3.1675 -2.4785 -2.4465 -2.2129 -2.2026 -1.4876 -1.3779 -0.6111 -0.4921 -0.3538 -0.3167 0.3447 0.3961 0.4685 0.5023 1.3294 1.3593 1.8178 1.8552 2.1733 2.2780 2.5252 2.5501 2.6968 2.7164 2.8006 2.8186 2.9802 3.0080 3.2191 3.2381 3.5501 3.6151 7.9536 8.3309 9.5885 9.7722 10.5786 10.6787 11.5703 11.6065 12.1565 12.2453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2942-0.4321 ( 4089 PWs) bands (ev): -16.0314 -16.0283 -15.2324 -15.2244 -14.4469 -14.4439 -13.9989 -13.9972 -13.8047 -13.8034 -13.4893 -13.4831 -5.7535 -5.7381 -4.5634 -4.5536 -3.0454 -3.0117 -2.6457 -2.6219 -2.3603 -2.3324 -1.4206 -1.3599 -0.5631 -0.4860 -0.1548 -0.1308 0.3036 0.3776 0.6036 0.6617 1.3990 1.4660 1.6830 1.7132 2.0865 2.0997 2.1772 2.2189 2.6039 2.6524 2.8908 2.8972 3.0587 3.0764 3.4112 3.4118 3.5584 3.6365 7.9193 8.2648 9.5664 9.7929 10.5929 10.7111 11.7650 11.8290 12.0770 12.1405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2942-0.2587 ( 4084 PWs) bands (ev): -16.0360 -16.0348 -15.2196 -15.2079 -14.4662 -14.4642 -14.0403 -14.0378 -13.7056 -13.7009 -13.5340 -13.5274 -5.7838 -5.7650 -4.6188 -4.6132 -2.9827 -2.9537 -2.7422 -2.7159 -2.2500 -2.2189 -1.2062 -1.1463 -0.7943 -0.6979 -0.0289 -0.0035 0.3429 0.3871 0.6746 0.7082 1.2598 1.3123 1.4847 1.5339 2.0223 2.0412 2.3622 2.4020 2.6405 2.6635 2.9050 2.9226 3.0109 3.0399 3.3571 3.4000 3.6066 3.6511 7.8937 8.2474 9.5065 9.8715 10.5222 10.8322 11.7670 11.7855 12.2026 12.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5920 0.0568 ( 4085 PWs) bands (ev): -15.9431 -15.9412 -15.1093 -15.1086 -14.5851 -14.5792 -14.0331 -14.0296 -13.8121 -13.8042 -13.5700 -13.5635 -5.9041 -5.8957 -4.5632 -4.5571 -3.1243 -3.0977 -2.5113 -2.4801 -2.1246 -2.1093 -1.1652 -1.0433 -0.8071 -0.7675 -0.2546 -0.1510 0.2601 0.3265 0.6007 0.6312 1.1592 1.1848 1.5226 1.6086 2.2232 2.2616 2.4235 2.4647 2.5699 2.5921 2.9034 2.9199 3.1122 3.1172 3.3662 3.3848 3.7466 3.7752 8.0444 8.2646 9.6096 9.7078 10.6480 10.7982 11.7821 11.8546 12.0332 12.0742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5920 0.2303 ( 4087 PWs) bands (ev): -15.9405 -15.9365 -15.0871 -15.0851 -14.6374 -14.6326 -14.0121 -14.0117 -13.8012 -13.7995 -13.5739 -13.5684 -5.8699 -5.8662 -4.5346 -4.5265 -3.1067 -3.0807 -2.4931 -2.4679 -2.2263 -2.2191 -1.2291 -1.1769 -0.7603 -0.7205 -0.1933 -0.1057 0.1951 0.2741 0.5265 0.5887 1.0420 1.0829 1.7705 1.8510 2.1573 2.2320 2.4623 2.4677 2.7590 2.8001 2.9288 2.9401 3.0090 3.0259 3.2892 3.3037 3.7170 3.7703 8.0170 8.3364 9.6342 9.6697 10.7448 10.8643 11.6502 11.6734 12.0240 12.0547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5920-0.2900 ( 4091 PWs) bands (ev): -15.9064 -15.9033 -15.0877 -15.0868 -14.7434 -14.7389 -14.0223 -14.0198 -13.7628 -13.7606 -13.5213 -13.5155 -5.9251 -5.9210 -4.4334 -4.4218 -3.0392 -3.0068 -2.6525 -2.6356 -2.1941 -2.1759 -1.3307 -1.2818 -0.6831 -0.6391 -0.0995 -0.0411 0.1593 0.2257 0.4599 0.4771 1.2184 1.2437 1.7460 1.7722 2.1014 2.1510 2.3278 2.3518 2.7220 2.7313 2.9746 3.0031 3.1583 3.1649 3.3431 3.3470 3.6420 3.6974 8.0636 8.3592 9.6658 9.7305 10.8482 10.8833 11.6644 11.6779 11.9386 11.9859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5920-0.1166 ( 4088 PWs) bands (ev): -15.9093 -15.9082 -15.1153 -15.1127 -14.6951 -14.6877 -14.0315 -14.0306 -13.7719 -13.7670 -13.5196 -13.5126 -5.9580 -5.9494 -4.4661 -4.4617 -3.0164 -2.9834 -2.7157 -2.6876 -2.0846 -2.0763 -1.2101 -1.1097 -0.8330 -0.7445 -0.1786 -0.0853 0.2806 0.3455 0.5506 0.5668 1.2848 1.3471 1.5202 1.5371 2.0158 2.0586 2.3432 2.3770 2.7259 2.7469 2.9193 2.9440 3.0857 3.0992 3.4521 3.4582 3.6992 3.7229 8.0891 8.2862 9.6756 9.7308 10.7415 10.8171 11.8130 11.8663 11.9529 11.9874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4148 0.0284 ( 4101 PWs) bands (ev): -16.0393 -16.0388 -15.1083 -15.0997 -14.5007 -14.4975 -13.9922 -13.9874 -13.8733 -13.8675 -13.5103 -13.5047 -5.7890 -5.7851 -4.5945 -4.5916 -3.1472 -3.1275 -2.5592 -2.5142 -2.3188 -2.2966 -1.3788 -1.2635 -0.9296 -0.8856 0.0258 0.0746 0.2065 0.2879 0.9154 0.9566 1.2852 1.3149 1.7466 1.8193 2.1963 2.2223 2.4705 2.5078 2.6378 2.6644 2.7392 2.7644 3.1066 3.1164 3.3946 3.3983 3.4754 3.5118 7.9135 8.4419 9.5891 9.8148 10.5960 10.8249 11.6129 11.6550 11.9360 12.0130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4148 0.2018 ( 4093 PWs) bands (ev): -16.0062 -16.0032 -15.1775 -15.1715 -14.5142 -14.5138 -14.0032 -13.9991 -13.7742 -13.7646 -13.5470 -13.5405 -5.7354 -5.7317 -4.6685 -4.6557 -3.0729 -3.0425 -2.7410 -2.7057 -2.2789 -2.2673 -1.2289 -1.1439 -0.7785 -0.7533 -0.0541 -0.0074 0.2622 0.3290 0.6900 0.7207 1.0933 1.1692 1.8020 1.9136 2.2451 2.3047 2.3279 2.3433 2.7915 2.8027 2.9284 2.9481 3.0766 3.0819 3.3130 3.3254 3.5036 3.5196 7.9293 8.4920 9.6371 9.8543 10.6093 10.8541 11.5815 11.5964 11.8980 11.9624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4148-0.3184 ( 4085 PWs) bands (ev): -15.9769 -15.9739 -15.2133 -15.2094 -14.5488 -14.5421 -14.0499 -14.0467 -13.6865 -13.6831 -13.5389 -13.5352 -5.7812 -5.7750 -4.5986 -4.5865 -3.0617 -3.0106 -2.7780 -2.7739 -2.1670 -2.1548 -1.3084 -1.2457 -0.6735 -0.6083 -0.3264 -0.2832 0.3202 0.4039 0.5276 0.5699 1.2243 1.3407 1.8054 1.8700 2.1911 2.2302 2.4068 2.4286 2.8164 2.8329 2.9941 3.0066 3.1022 3.1135 3.2770 3.2898 3.4803 3.4938 7.9796 8.5078 9.6917 9.8804 10.6923 10.8857 11.5461 11.5613 11.8604 11.8798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4148-0.1450 ( 4095 PWs) bands (ev): -16.0143 -16.0123 -15.1379 -15.1318 -14.5441 -14.5354 -14.0530 -14.0520 -13.7727 -13.7665 -13.4977 -13.4914 -5.8294 -5.8249 -4.5287 -4.5262 -3.1086 -3.0898 -2.6943 -2.6603 -2.1230 -2.1107 -1.4351 -1.3293 -0.8905 -0.8215 -0.2909 -0.2154 0.3487 0.4309 0.7197 0.7522 1.4809 1.5621 1.7821 1.7980 2.0889 2.1297 2.4212 2.4482 2.7039 2.7235 2.9137 2.9726 3.0891 3.0988 3.3193 3.3322 3.4827 3.5041 7.9634 8.4526 9.6444 9.8420 10.6574 10.9105 11.5919 11.6061 11.8835 11.9029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2375-0.0000 ( 4084 PWs) bands (ev): -16.2432 -16.2431 -15.0744 -15.0659 -14.4190 -14.4174 -13.9169 -13.9167 -13.8553 -13.8541 -13.4346 -13.4310 -5.5200 -5.5183 -4.6635 -4.6617 -3.3364 -3.3283 -2.6627 -2.6026 -2.4486 -2.4479 -1.4999 -1.4143 -0.7799 -0.7714 0.0275 0.0423 0.2913 0.3449 1.2069 1.2498 1.4686 1.4710 1.9819 2.0292 2.1767 2.1786 2.4375 2.4648 2.5338 2.5431 2.8460 2.8508 2.8881 2.8917 3.1843 3.1899 3.3784 3.3787 7.8602 8.4491 9.5915 9.7819 10.4940 10.9157 11.3724 11.3733 11.9765 12.1206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2375 0.1734 ( 4088 PWs) bands (ev): -16.2003 -16.1975 -15.2152 -15.2077 -14.3376 -14.3324 -13.9736 -13.9705 -13.7485 -13.7408 -13.4708 -13.4640 -5.4971 -5.4930 -4.7451 -4.7397 -3.2257 -3.2074 -2.8336 -2.7854 -2.3670 -2.3533 -1.3558 -1.2710 -0.6824 -0.6403 -0.1839 -0.1194 0.3482 0.4361 0.9111 0.9366 1.4165 1.5101 1.7503 1.8899 2.2536 2.2580 2.3294 2.3775 2.6709 2.6810 2.9625 2.9749 3.0550 3.0833 3.1543 3.1760 3.3799 3.3812 7.8181 8.3536 9.6260 9.8431 10.5632 10.8369 11.4504 11.4586 11.9412 12.0102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2375-0.3469 ( 4088 PWs) bands (ev): -16.1471 -16.1448 -15.3401 -15.3395 -14.2761 -14.2695 -14.0028 -14.0027 -13.6113 -13.6094 -13.5526 -13.5501 -5.4661 -5.4654 -4.8273 -4.8203 -3.0674 -2.9977 -2.9877 -2.9867 -2.3260 -2.3255 -1.2132 -1.1542 -0.6307 -0.6112 -0.1805 -0.1219 0.3623 0.4599 0.6511 0.6563 1.3319 1.4915 1.5927 1.6101 2.3049 2.3073 2.4054 2.4113 2.7977 2.8042 2.9041 2.9085 3.1729 3.1777 3.2550 3.2576 3.3937 3.3992 7.7842 8.2818 9.6642 9.8305 10.6168 10.7410 11.5594 11.5720 11.9394 11.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2375-0.1734 ( 4088 PWs) bands (ev): -16.2003 -16.1975 -15.2152 -15.2077 -14.3376 -14.3324 -13.9736 -13.9705 -13.7485 -13.7408 -13.4708 -13.4640 -5.4971 -5.4930 -4.7451 -4.7397 -3.2257 -3.2074 -2.8336 -2.7854 -2.3670 -2.3533 -1.3558 -1.2710 -0.6824 -0.6403 -0.1839 -0.1194 0.3482 0.4361 0.9111 0.9366 1.4165 1.5101 1.7503 1.8899 2.2536 2.2580 2.3294 2.3775 2.6709 2.6810 2.9625 2.9749 3.0550 3.0833 3.1543 3.1760 3.3799 3.3812 7.8181 8.3536 9.6260 9.8431 10.5632 10.8369 11.4504 11.4586 11.9412 12.0102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1206-0.0568 ( 4094 PWs) bands (ev): -16.1542 -16.1528 -15.0813 -15.0729 -14.4770 -14.4713 -13.9942 -13.9904 -13.7776 -13.7742 -13.5016 -13.4927 -5.5930 -5.5856 -4.7710 -4.7624 -3.1785 -3.1547 -2.7022 -2.6922 -2.3362 -2.3101 -1.2363 -1.1607 -0.6401 -0.6080 -0.0945 -0.0303 0.2477 0.3179 0.7247 0.7840 1.3985 1.4519 1.5993 1.6663 2.3011 2.3261 2.4013 2.4420 2.5037 2.5283 2.9450 2.9544 3.0872 3.0940 3.2886 3.3241 3.4558 3.4916 7.9072 8.3886 9.4172 9.8137 10.6229 10.8949 11.5422 11.5651 12.0232 12.1852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1206 0.1166 ( 4081 PWs) bands (ev): -16.1360 -16.1332 -15.1174 -15.1126 -14.4809 -14.4765 -14.0128 -14.0092 -13.7647 -13.7637 -13.4647 -13.4597 -5.7298 -5.7206 -4.5436 -4.5413 -3.1294 -3.1196 -2.7700 -2.7501 -2.2459 -2.2423 -1.4183 -1.3298 -0.6372 -0.5607 -0.2840 -0.2160 0.2422 0.3539 0.6566 0.7041 1.4021 1.4379 1.9246 1.9490 2.2149 2.2324 2.3812 2.3955 2.6584 2.6815 2.8730 2.8988 3.0397 3.0679 3.3012 3.3186 3.4904 3.5271 7.9590 8.3020 9.5058 9.7352 10.7236 10.9324 11.5051 11.5261 11.9799 12.0482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1206-0.4037 ( 4071 PWs) bands (ev): -16.0787 -16.0771 -15.2494 -15.2430 -14.4885 -14.4827 -13.9548 -13.9519 -13.7215 -13.7178 -13.4734 -13.4723 -5.7841 -5.7715 -4.4913 -4.4906 -2.9786 -2.9373 -2.8309 -2.8165 -2.4675 -2.4486 -1.2909 -1.2376 -0.5936 -0.5486 -0.1798 -0.1637 0.3268 0.4406 0.5761 0.6178 1.1679 1.2553 1.8691 1.9256 2.1317 2.1519 2.3445 2.3562 2.7672 2.7915 2.9129 2.9354 3.0672 3.0900 3.3786 3.3829 3.4887 3.5206 7.9465 8.2824 9.5633 9.7514 10.7672 10.8814 11.6010 11.6444 11.9286 12.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1206-0.2303 ( 4082 PWs) bands (ev): -16.1019 -16.0998 -15.2103 -15.2018 -14.4843 -14.4836 -13.9300 -13.9289 -13.7239 -13.7176 -13.5222 -13.5156 -5.6652 -5.6526 -4.7065 -4.6949 -3.0258 -3.0022 -2.7593 -2.7299 -2.5344 -2.5033 -1.1298 -1.0703 -0.6239 -0.5790 -0.0075 0.0442 0.4134 0.4510 0.6093 0.6752 1.0899 1.1805 1.5662 1.6414 2.2021 2.2153 2.3837 2.4011 2.7665 2.7895 2.9241 2.9392 3.0187 3.0338 3.3764 3.3867 3.4916 3.5212 7.8872 8.3529 9.4925 9.8296 10.6756 10.8697 11.6188 11.6468 12.0255 12.0820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0567-0.0852 ( 4094 PWs) bands (ev): -16.1034 -16.1007 -15.0534 -15.0454 -14.4885 -14.4807 -14.0689 -14.0674 -13.7562 -13.7449 -13.5529 -13.5383 -5.7363 -5.7212 -4.6555 -4.6455 -3.1725 -3.1469 -2.5153 -2.4967 -2.1249 -2.1035 -1.2529 -1.0945 -0.8761 -0.7423 -0.2628 -0.2033 0.3423 0.3797 0.4935 0.6026 1.2267 1.2552 1.6934 1.7501 2.3068 2.3260 2.3880 2.4473 2.6090 2.6531 2.9298 2.9399 3.0521 3.0624 3.2038 3.2593 3.5268 3.5809 7.9250 8.3172 9.5155 9.8764 10.5037 10.7749 11.6181 11.6376 12.2475 12.3538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0567 0.0882 ( 4096 PWs) bands (ev): -16.1000 -16.0956 -15.0689 -15.0661 -14.4588 -14.4544 -14.0302 -14.0252 -13.8534 -13.8461 -13.5121 -13.4993 -5.7060 -5.6946 -4.5965 -4.5935 -3.1876 -3.1675 -2.4785 -2.4465 -2.2129 -2.2026 -1.4876 -1.3779 -0.6111 -0.4921 -0.3538 -0.3167 0.3447 0.3961 0.4685 0.5023 1.3294 1.3593 1.8178 1.8552 2.1733 2.2780 2.5252 2.5501 2.6968 2.7164 2.8006 2.8186 2.9802 3.0080 3.2191 3.2381 3.5501 3.6151 7.9536 8.3309 9.5885 9.7722 10.5786 10.6787 11.5703 11.6065 12.1565 12.2453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0567-0.4321 ( 4089 PWs) bands (ev): -16.0314 -16.0283 -15.2324 -15.2244 -14.4469 -14.4439 -13.9989 -13.9972 -13.8047 -13.8034 -13.4893 -13.4831 -5.7535 -5.7381 -4.5634 -4.5536 -3.0454 -3.0117 -2.6457 -2.6219 -2.3603 -2.3324 -1.4206 -1.3599 -0.5631 -0.4860 -0.1548 -0.1308 0.3036 0.3776 0.6036 0.6617 1.3990 1.4660 1.6830 1.7132 2.0865 2.0997 2.1772 2.2189 2.6039 2.6524 2.8908 2.8972 3.0587 3.0764 3.4112 3.4118 3.5584 3.6365 7.9193 8.2648 9.5664 9.7929 10.5929 10.7111 11.7650 11.8290 12.0770 12.1405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0567-0.2587 ( 4084 PWs) bands (ev): -16.0360 -16.0348 -15.2196 -15.2079 -14.4662 -14.4642 -14.0403 -14.0378 -13.7056 -13.7009 -13.5340 -13.5274 -5.7838 -5.7650 -4.6188 -4.6132 -2.9827 -2.9537 -2.7422 -2.7159 -2.2500 -2.2189 -1.2062 -1.1463 -0.7943 -0.6979 -0.0289 -0.0035 0.3429 0.3871 0.6746 0.7082 1.2598 1.3123 1.4847 1.5339 2.0223 2.0412 2.3622 2.4020 2.6405 2.6635 2.9050 2.9226 3.0109 3.0399 3.3571 3.4000 3.6066 3.6511 7.8937 8.2474 9.5065 9.8715 10.5222 10.8322 11.7670 11.7855 12.2026 12.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2339-0.1137 ( 4107 PWs) bands (ev): -15.9090 -15.9060 -15.0363 -15.0278 -14.6256 -14.6240 -14.1354 -14.1294 -13.7819 -13.7681 -13.5985 -13.5866 -6.0602 -6.0467 -4.3105 -4.3036 -3.1145 -3.1002 -2.4321 -2.4127 -1.7958 -1.7918 -1.2927 -1.0626 -0.9344 -0.8221 -0.4300 -0.3786 0.1672 0.2638 0.3574 0.3685 1.2413 1.2491 1.5828 1.6403 2.0825 2.0869 2.4089 2.4648 2.7692 2.8002 2.9232 2.9306 3.0187 3.0486 3.3117 3.3753 3.6995 3.7717 7.8956 8.2181 9.5976 9.9907 10.4437 10.8824 11.8322 11.8415 12.4098 12.4895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2339 0.0598 ( 4119 PWs) bands (ev): -15.9245 -15.9194 -15.0091 -15.0076 -14.6080 -14.6035 -14.0632 -14.0602 -13.8995 -13.8883 -13.5936 -13.5779 -5.9068 -5.8964 -4.4432 -4.4324 -3.1498 -3.1447 -2.3183 -2.3103 -1.9728 -1.9359 -1.4735 -1.3591 -0.7303 -0.5476 -0.3730 -0.2815 0.1020 0.1988 0.3884 0.4140 1.2075 1.2101 1.5526 1.6098 2.2755 2.3348 2.5820 2.6024 2.7016 2.7319 2.8611 2.8728 3.0114 3.0369 3.1767 3.2162 3.7134 3.8083 7.9016 8.2699 9.6725 10.0142 10.3900 10.6811 11.7684 11.8065 12.3065 12.3983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2339-0.4605 ( 4106 PWs) bands (ev): -15.8597 -15.8552 -15.1555 -15.1494 -14.5774 -14.5759 -14.1011 -14.0971 -13.8338 -13.8299 -13.5578 -13.5463 -5.8424 -5.8295 -4.5495 -4.5331 -3.0770 -3.0582 -2.6163 -2.5982 -1.9374 -1.9019 -1.4387 -1.3713 -0.5864 -0.4378 -0.1306 -0.0864 0.0661 0.1890 0.6910 0.7458 1.1448 1.1786 1.3896 1.4416 2.0247 2.0472 2.3871 2.4027 2.5393 2.6668 2.9107 2.9432 3.1095 3.1194 3.3488 3.3510 3.6975 3.8090 7.9349 8.2827 9.6633 9.9826 10.3937 10.6727 11.9528 12.0803 12.2062 12.2302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2339-0.2871 ( 4091 PWs) bands (ev): -15.8387 -15.8382 -15.1874 -15.1748 -14.5959 -14.5906 -14.1477 -14.1450 -13.7481 -13.7431 -13.5546 -13.5486 -6.0135 -5.9964 -4.3888 -4.3868 -2.9322 -2.9161 -2.8156 -2.7882 -1.8292 -1.8092 -1.2313 -1.1539 -0.7679 -0.6263 -0.2106 -0.1869 0.2224 0.3403 0.5674 0.5793 1.1866 1.1985 1.5252 1.5985 1.7703 1.7990 2.2548 2.3051 2.5905 2.7014 2.9676 3.0047 3.1249 3.1276 3.3959 3.4505 3.7091 3.7842 7.9224 8.2357 9.5851 9.9526 10.4618 10.8635 12.0090 12.0272 12.2855 12.4567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6523 0.0284 ( 4098 PWs) bands (ev): -15.7077 -15.7055 -15.1230 -15.1201 -14.7442 -14.7407 -14.0974 -14.0920 -13.8500 -13.8416 -13.5897 -13.5847 -6.2130 -6.2062 -4.1284 -4.1242 -3.0555 -3.0449 -2.5682 -2.5562 -1.8095 -1.7647 -1.1869 -1.0252 -0.7395 -0.6683 -0.4597 -0.3558 -0.0113 0.0541 0.5767 0.5929 1.0432 1.0579 1.4749 1.5148 1.9227 1.9354 2.3865 2.4146 2.7863 2.8091 2.9445 2.9559 3.1090 3.1152 3.4753 3.5040 3.8243 3.8672 7.9830 8.1981 9.7091 9.8718 10.6021 10.8182 11.9660 12.0298 12.2140 12.2630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6523 0.2018 ( 4102 PWs) bands (ev): -15.7301 -15.7255 -15.0721 -15.0715 -14.7524 -14.7515 -14.0845 -14.0809 -13.8538 -13.8495 -13.6278 -13.6221 -6.0627 -6.0570 -4.3152 -4.3014 -3.0988 -3.0964 -2.5058 -2.4882 -1.7804 -1.7438 -1.2923 -1.1951 -0.7425 -0.6458 -0.2978 -0.2474 -0.0446 0.0275 0.5863 0.5975 0.8933 0.9163 1.4941 1.5258 2.1518 2.1887 2.4736 2.4934 2.7944 2.8334 2.9634 2.9928 3.0236 3.0370 3.3316 3.3552 3.8412 3.8969 7.9496 8.2491 9.7024 9.8772 10.5994 10.8052 11.8409 11.8583 12.2359 12.2707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6523-0.3184 ( 4113 PWs) bands (ev): -15.6993 -15.6948 -15.0850 -15.0814 -14.8038 -14.7978 -14.1186 -14.1162 -13.8066 -13.8022 -13.6126 -13.6038 -5.9493 -5.9443 -4.4838 -4.4630 -3.0859 -3.0745 -2.6304 -2.6155 -1.6617 -1.6380 -1.3375 -1.2711 -0.6212 -0.5157 -0.2616 -0.1613 0.0423 0.1024 0.4839 0.4983 1.0479 1.0902 1.3217 1.3396 2.0299 2.0382 2.5161 2.5322 2.7377 2.7651 3.0356 3.0518 3.1247 3.1327 3.2916 3.3007 3.7965 3.8706 7.9885 8.2834 9.7419 9.8809 10.6193 10.7390 11.8767 11.9315 12.1594 12.2232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6523-0.1450 ( 4101 PWs) bands (ev): -15.6736 -15.6718 -15.1402 -15.1382 -14.7907 -14.7872 -14.1242 -14.1206 -13.8085 -13.8029 -13.5730 -13.5663 -6.1252 -6.1166 -4.2614 -4.2555 -2.9919 -2.9775 -2.7886 -2.7766 -1.6449 -1.6231 -1.1903 -1.0888 -0.7032 -0.6172 -0.3508 -0.2569 0.0866 0.1346 0.5175 0.5370 1.1223 1.1324 1.3399 1.4007 1.8820 1.8957 2.2832 2.3142 2.7674 2.8032 3.0141 3.0364 3.1185 3.1395 3.4992 3.5081 3.7782 3.8411 8.0165 8.2343 9.7453 9.8703 10.6317 10.7495 12.0197 12.0684 12.1678 12.2045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4750 0.0000 ( 4090 PWs) bands (ev): -15.8088 -15.8085 -15.1506 -15.1428 -14.6217 -14.6206 -14.0456 -14.0432 -13.9033 -13.9017 -13.5530 -13.5477 -6.0834 -6.0827 -4.2944 -4.2941 -3.0579 -3.0558 -2.4834 -2.4824 -2.1562 -2.0845 -1.3278 -1.2008 -0.8806 -0.8599 -0.1316 0.0223 0.1017 0.1023 0.8737 0.8884 0.9620 0.9763 1.7472 1.7888 1.9226 1.9339 2.5024 2.5047 2.7029 2.7034 2.9709 2.9725 3.0780 3.0782 3.4680 3.4754 3.6621 3.6673 7.9810 8.3966 9.7979 9.8891 10.5466 10.5774 11.8192 11.8293 12.0102 12.0706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4750 0.1734 ( 4096 PWs) bands (ev): -15.7948 -15.7922 -15.1530 -15.1474 -14.6527 -14.6472 -14.1056 -14.1008 -13.8128 -13.8055 -13.5741 -13.5679 -5.9903 -5.9877 -4.4267 -4.4131 -3.0449 -3.0366 -2.6501 -2.6272 -1.8930 -1.8662 -1.3664 -1.2482 -0.8325 -0.8002 -0.2579 -0.1871 0.1854 0.2564 0.6054 0.6296 1.1290 1.1680 1.6246 1.6720 2.1387 2.1492 2.4429 2.4776 2.7701 2.8098 2.9389 2.9706 3.0652 3.0997 3.3860 3.3993 3.6525 3.6574 7.9961 8.4577 9.8057 9.9232 10.5184 10.6871 11.7038 11.7425 11.9845 12.0501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4750-0.3469 ( 4086 PWs) bands (ev): -15.7793 -15.7752 -15.1562 -15.1558 -14.6759 -14.6752 -14.1389 -14.1388 -13.7276 -13.7250 -13.6068 -13.6055 -5.8773 -5.8766 -4.5807 -4.5558 -3.0434 -3.0338 -2.6739 -2.6721 -1.7631 -1.7612 -1.4025 -1.3067 -0.6631 -0.6384 -0.4320 -0.4213 0.2729 0.3594 0.4240 0.4278 1.2786 1.3754 1.4927 1.4951 2.2631 2.2708 2.4245 2.4302 2.9253 2.9281 2.9518 2.9534 3.1366 3.1366 3.2240 3.2336 3.6323 3.6366 8.0117 8.5158 9.8297 9.9496 10.5649 10.7147 11.6347 11.6488 11.9799 11.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4750-0.1734 ( 4096 PWs) bands (ev): -15.7948 -15.7922 -15.1530 -15.1474 -14.6527 -14.6472 -14.1056 -14.1008 -13.8128 -13.8055 -13.5741 -13.5679 -5.9903 -5.9877 -4.4267 -4.4131 -3.0449 -3.0366 -2.6501 -2.6272 -1.8930 -1.8662 -1.3664 -1.2482 -0.8325 -0.8002 -0.2579 -0.1871 0.1854 0.2564 0.6054 0.6296 1.1290 1.1680 1.6246 1.6720 2.1387 2.1492 2.4429 2.4776 2.7701 2.8098 2.9389 2.9706 3.0652 3.0997 3.3860 3.3993 3.6525 3.6574 7.9961 8.4577 9.8057 9.9232 10.5184 10.6871 11.7038 11.7425 11.9845 12.0501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2978-0.0284 ( 4101 PWs) bands (ev): -16.0393 -16.0388 -15.1083 -15.0997 -14.5007 -14.4975 -13.9922 -13.9874 -13.8733 -13.8675 -13.5103 -13.5047 -5.7890 -5.7851 -4.5945 -4.5916 -3.1472 -3.1275 -2.5592 -2.5142 -2.3188 -2.2966 -1.3788 -1.2635 -0.9296 -0.8856 0.0258 0.0746 0.2065 0.2879 0.9154 0.9566 1.2852 1.3149 1.7466 1.8193 2.1963 2.2223 2.4705 2.5078 2.6378 2.6644 2.7392 2.7644 3.1066 3.1164 3.3946 3.3983 3.4754 3.5118 7.9135 8.4419 9.5891 9.8148 10.5960 10.8249 11.6129 11.6550 11.9360 12.0130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2978 0.1450 ( 4095 PWs) bands (ev): -16.0143 -16.0123 -15.1379 -15.1318 -14.5441 -14.5354 -14.0530 -14.0520 -13.7727 -13.7665 -13.4977 -13.4914 -5.8294 -5.8249 -4.5287 -4.5262 -3.1086 -3.0898 -2.6943 -2.6603 -2.1230 -2.1107 -1.4351 -1.3293 -0.8905 -0.8215 -0.2909 -0.2154 0.3487 0.4309 0.7197 0.7522 1.4809 1.5621 1.7821 1.7980 2.0889 2.1297 2.4212 2.4482 2.7039 2.7235 2.9137 2.9726 3.0891 3.0988 3.3193 3.3322 3.4827 3.5041 7.9634 8.4526 9.6444 9.8420 10.6574 10.9105 11.5919 11.6061 11.8835 11.9029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2978-0.3753 ( 4085 PWs) bands (ev): -15.9769 -15.9739 -15.2133 -15.2094 -14.5488 -14.5421 -14.0499 -14.0467 -13.6865 -13.6831 -13.5389 -13.5352 -5.7812 -5.7750 -4.5986 -4.5865 -3.0617 -3.0106 -2.7780 -2.7739 -2.1670 -2.1548 -1.3084 -1.2457 -0.6735 -0.6083 -0.3264 -0.2832 0.3202 0.4039 0.5276 0.5699 1.2243 1.3407 1.8054 1.8700 2.1911 2.2302 2.4068 2.4286 2.8164 2.8329 2.9941 3.0066 3.1022 3.1135 3.2770 3.2898 3.4803 3.4938 7.9796 8.5078 9.6917 9.8804 10.6923 10.8857 11.5461 11.5613 11.8604 11.8798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2978-0.2018 ( 4093 PWs) bands (ev): -16.0062 -16.0032 -15.1775 -15.1715 -14.5142 -14.5138 -14.0032 -13.9991 -13.7742 -13.7646 -13.5470 -13.5405 -5.7354 -5.7317 -4.6685 -4.6557 -3.0729 -3.0425 -2.7410 -2.7057 -2.2789 -2.2673 -1.2289 -1.1439 -0.7785 -0.7533 -0.0541 -0.0074 0.2622 0.3290 0.6900 0.7207 1.0933 1.1692 1.8020 1.9136 2.2451 2.3047 2.3279 2.3433 2.7915 2.8027 2.9284 2.9481 3.0766 3.0819 3.3130 3.3254 3.5036 3.5196 7.9293 8.4920 9.6371 9.8543 10.6093 10.8541 11.5815 11.5964 11.8980 11.9624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1809 0.0852 ( 4100 PWs) bands (ev): -16.0284 -16.0284 -15.1126 -15.1126 -14.5492 -14.5492 -13.9890 -13.9890 -13.7784 -13.7784 -13.5493 -13.5493 -5.7274 -5.7274 -4.7476 -4.7476 -3.1329 -3.1329 -2.6388 -2.6388 -2.2413 -2.2413 -0.9466 -0.9466 -0.6897 -0.6897 -0.0570 -0.0570 0.2050 0.2050 0.6159 0.6159 1.2884 1.2884 1.5215 1.5215 2.2138 2.2138 2.4610 2.4610 2.5149 2.5149 2.9552 2.9552 3.1273 3.1273 3.3845 3.3845 3.7388 3.7388 8.1389 8.1389 9.5789 9.5789 10.8168 10.8168 11.7212 11.7212 12.0231 12.0231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1809 0.2587 ( 4088 PWs) bands (ev): -16.0079 -16.0059 -15.1039 -15.1021 -14.6592 -14.6526 -13.9702 -13.9675 -13.7547 -13.7518 -13.5142 -13.5104 -5.8597 -5.8550 -4.5359 -4.5287 -3.0309 -3.0258 -2.6841 -2.6665 -2.3494 -2.3416 -1.1580 -1.1108 -0.6969 -0.6304 -0.0978 -0.0095 0.2364 0.3223 0.5483 0.5543 1.0987 1.1702 1.6917 1.7471 2.2255 2.2389 2.3621 2.3714 2.7143 2.7468 2.8807 2.8958 3.1429 3.1543 3.3807 3.3840 3.6710 3.6941 8.1369 8.2071 9.6089 9.6298 10.8751 10.9415 11.6346 11.7012 11.9098 11.9737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1809-0.2616 ( 4068 PWs) bands (ev): -15.9839 -15.9839 -15.0903 -15.0903 -14.7520 -14.7520 -13.9622 -13.9622 -13.7335 -13.7335 -13.4712 -13.4712 -5.9581 -5.9581 -4.3330 -4.3330 -2.8429 -2.8429 -2.7733 -2.7733 -2.4796 -2.4796 -1.2948 -1.2948 -0.6483 -0.6483 0.0155 0.0155 0.2158 0.2158 0.4646 0.4646 1.1577 1.1577 1.9135 1.9135 2.1766 2.1766 2.3235 2.3235 2.6636 2.6636 3.0650 3.0650 3.1823 3.1823 3.3652 3.3652 3.5923 3.5923 8.2050 8.2050 9.6631 9.6631 11.0209 11.0209 11.5984 11.5984 11.8535 11.8535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3581 0.0568 ( 4085 PWs) bands (ev): -15.9431 -15.9412 -15.1093 -15.1086 -14.5851 -14.5792 -14.0331 -14.0296 -13.8121 -13.8042 -13.5700 -13.5635 -5.9041 -5.8957 -4.5632 -4.5571 -3.1243 -3.0977 -2.5113 -2.4801 -2.1246 -2.1093 -1.1652 -1.0433 -0.8071 -0.7675 -0.2546 -0.1510 0.2601 0.3265 0.6007 0.6312 1.1592 1.1848 1.5226 1.6086 2.2232 2.2616 2.4235 2.4647 2.5699 2.5921 2.9034 2.9199 3.1122 3.1172 3.3662 3.3848 3.7466 3.7752 8.0444 8.2646 9.6096 9.7078 10.6480 10.7982 11.7821 11.8546 12.0332 12.0742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3581 0.2303 ( 4087 PWs) bands (ev): -15.9405 -15.9365 -15.0871 -15.0851 -14.6374 -14.6326 -14.0121 -14.0117 -13.8012 -13.7995 -13.5739 -13.5684 -5.8699 -5.8662 -4.5346 -4.5265 -3.1067 -3.0807 -2.4931 -2.4679 -2.2263 -2.2191 -1.2291 -1.1769 -0.7603 -0.7205 -0.1933 -0.1057 0.1951 0.2741 0.5265 0.5887 1.0420 1.0829 1.7705 1.8510 2.1573 2.2320 2.4623 2.4677 2.7590 2.8001 2.9288 2.9401 3.0090 3.0259 3.2892 3.3037 3.7170 3.7703 8.0170 8.3364 9.6342 9.6697 10.7448 10.8643 11.6502 11.6734 12.0240 12.0547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3581-0.2900 ( 4091 PWs) bands (ev): -15.9064 -15.9033 -15.0877 -15.0868 -14.7434 -14.7389 -14.0223 -14.0198 -13.7628 -13.7606 -13.5213 -13.5155 -5.9251 -5.9210 -4.4334 -4.4218 -3.0392 -3.0068 -2.6525 -2.6356 -2.1941 -2.1759 -1.3307 -1.2818 -0.6831 -0.6391 -0.0995 -0.0411 0.1593 0.2257 0.4599 0.4771 1.2184 1.2437 1.7460 1.7722 2.1014 2.1510 2.3278 2.3518 2.7220 2.7313 2.9746 3.0031 3.1583 3.1649 3.3431 3.3470 3.6420 3.6974 8.0636 8.3592 9.6658 9.7305 10.8482 10.8833 11.6644 11.6779 11.9386 11.9859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3581-0.1166 ( 4088 PWs) bands (ev): -15.9093 -15.9082 -15.1153 -15.1127 -14.6951 -14.6877 -14.0315 -14.0306 -13.7719 -13.7670 -13.5196 -13.5126 -5.9580 -5.9494 -4.4661 -4.4617 -3.0164 -2.9834 -2.7157 -2.6876 -2.0846 -2.0763 -1.2101 -1.1097 -0.8330 -0.7445 -0.1786 -0.0853 0.2806 0.3455 0.5506 0.5668 1.2848 1.3471 1.5202 1.5371 2.0158 2.0586 2.3432 2.3770 2.7259 2.7469 2.9193 2.9440 3.0857 3.0992 3.4521 3.4582 3.6992 3.7229 8.0891 8.2862 9.6756 9.7308 10.7415 10.8171 11.8130 11.8663 11.9529 11.9874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5353 0.0284 ( 4098 PWs) bands (ev): -15.7077 -15.7055 -15.1230 -15.1201 -14.7442 -14.7407 -14.0974 -14.0920 -13.8500 -13.8416 -13.5897 -13.5847 -6.2130 -6.2062 -4.1284 -4.1242 -3.0555 -3.0449 -2.5682 -2.5562 -1.8095 -1.7647 -1.1869 -1.0252 -0.7395 -0.6683 -0.4597 -0.3558 -0.0113 0.0541 0.5767 0.5929 1.0432 1.0579 1.4749 1.5148 1.9227 1.9354 2.3865 2.4146 2.7863 2.8091 2.9445 2.9559 3.1090 3.1152 3.4753 3.5040 3.8243 3.8672 7.9830 8.1981 9.7091 9.8718 10.6021 10.8182 11.9660 12.0298 12.2140 12.2630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5353 0.2018 ( 4102 PWs) bands (ev): -15.7301 -15.7255 -15.0721 -15.0715 -14.7524 -14.7515 -14.0845 -14.0809 -13.8538 -13.8495 -13.6278 -13.6221 -6.0627 -6.0570 -4.3152 -4.3014 -3.0988 -3.0964 -2.5058 -2.4882 -1.7804 -1.7438 -1.2923 -1.1951 -0.7425 -0.6458 -0.2978 -0.2474 -0.0446 0.0275 0.5863 0.5975 0.8933 0.9163 1.4941 1.5258 2.1518 2.1887 2.4736 2.4934 2.7944 2.8334 2.9634 2.9928 3.0236 3.0370 3.3316 3.3552 3.8412 3.8969 7.9496 8.2491 9.7024 9.8772 10.5994 10.8052 11.8409 11.8583 12.2359 12.2707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5353-0.3184 ( 4113 PWs) bands (ev): -15.6993 -15.6948 -15.0850 -15.0814 -14.8038 -14.7978 -14.1186 -14.1162 -13.8066 -13.8022 -13.6126 -13.6038 -5.9493 -5.9443 -4.4838 -4.4630 -3.0859 -3.0745 -2.6304 -2.6155 -1.6617 -1.6380 -1.3375 -1.2711 -0.6212 -0.5157 -0.2616 -0.1613 0.0423 0.1024 0.4839 0.4983 1.0479 1.0902 1.3217 1.3396 2.0299 2.0382 2.5161 2.5322 2.7377 2.7651 3.0356 3.0518 3.1247 3.1327 3.2916 3.3007 3.7965 3.8706 7.9885 8.2834 9.7419 9.8809 10.6193 10.7390 11.8767 11.9315 12.1594 12.2232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5353-0.1450 ( 4101 PWs) bands (ev): -15.6736 -15.6718 -15.1402 -15.1382 -14.7907 -14.7872 -14.1242 -14.1206 -13.8085 -13.8029 -13.5730 -13.5663 -6.1252 -6.1166 -4.2614 -4.2555 -2.9919 -2.9775 -2.7886 -2.7766 -1.6449 -1.6231 -1.1903 -1.0888 -0.7032 -0.6172 -0.3508 -0.2569 0.0866 0.1346 0.5175 0.5370 1.1223 1.1324 1.3399 1.4007 1.8820 1.8957 2.2832 2.3142 2.7674 2.8032 3.0141 3.0364 3.1185 3.1395 3.4992 3.5081 3.7782 3.8411 8.0165 8.2343 9.7453 9.8703 10.6317 10.7495 12.0197 12.0684 12.1678 12.2045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3508 0.1705 ( 4108 PWs) bands (ev): -15.4852 -15.4852 -15.2049 -15.2049 -14.8775 -14.8775 -14.1009 -14.1009 -13.8641 -13.8641 -13.5925 -13.5925 -6.3514 -6.3514 -3.8428 -3.8428 -2.9659 -2.9659 -2.8314 -2.8314 -1.5434 -1.5434 -0.9364 -0.9364 -0.6155 -0.6155 -0.5261 -0.5261 -0.2242 -0.2242 0.6701 0.6701 0.9312 0.9312 1.3472 1.3472 1.7673 1.7673 2.2942 2.2942 2.8382 2.8382 3.0016 3.0016 3.1494 3.1494 3.6054 3.6054 3.9232 3.9232 8.0250 8.0250 9.7923 9.7923 10.8260 10.8260 12.1118 12.1118 12.4059 12.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3508 0.3439 ( 4116 PWs) bands (ev): -15.5125 -15.5117 -15.1502 -15.1461 -14.8968 -14.8910 -14.1148 -14.1094 -13.8485 -13.8440 -13.6243 -13.6225 -6.1985 -6.1932 -4.1204 -4.1125 -3.0925 -3.0771 -2.7193 -2.7006 -1.4208 -1.4104 -1.0758 -1.0716 -0.6093 -0.5042 -0.4573 -0.3107 -0.1700 -0.1248 0.6412 0.6572 0.7511 0.7562 1.2821 1.2904 1.8610 1.9165 2.2977 2.3115 2.8964 2.9160 3.0502 3.0893 3.1087 3.1164 3.4762 3.4863 3.9320 3.9488 8.0013 8.0604 9.7745 9.8383 10.7602 10.7712 12.0632 12.0774 12.3487 12.4228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3508-0.1764 ( 4102 PWs) bands (ev): -15.5322 -15.5322 -15.0984 -15.0984 -14.9078 -14.9078 -14.1249 -14.1249 -13.8292 -13.8292 -13.6544 -13.6544 -5.9985 -5.9985 -4.4310 -4.4310 -3.1203 -3.1203 -2.6312 -2.6312 -1.3343 -1.3343 -1.2228 -1.2228 -0.4475 -0.4475 -0.3010 -0.3010 0.0277 0.0277 0.4248 0.4248 0.9004 0.9004 1.0358 1.0358 1.8273 1.8273 2.7779 2.7779 2.8193 2.8193 3.0447 3.0447 3.0704 3.0704 3.3202 3.3202 3.9605 3.9605 8.0395 8.0395 9.8234 9.8234 10.7125 10.7125 12.0525 12.0525 12.3252 12.3252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2746 ev ! total energy = -225.22194989 Ry Harris-Foulkes estimate = -225.22194989 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -112.63670917 Ry hartree contribution = 84.60168439 Ry xc contribution = -56.98371786 Ry ewald contribution = -140.20320725 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 27 iterations Writing output data file BixBO2x3.save init_run : 10.70s CPU 28.70s WALL ( 1 calls) electrons : 613.97s CPU 622.39s WALL ( 1 calls) Called by init_run: wfcinit : 7.20s CPU 10.59s WALL ( 1 calls) potinit : 0.70s CPU 2.86s WALL ( 1 calls) Called by electrons: c_bands : 546.38s CPU 551.08s WALL ( 27 calls) sum_band : 64.73s CPU 66.03s WALL ( 27 calls) v_of_rho : 0.47s CPU 1.32s WALL ( 28 calls) v_h : 0.08s CPU 0.12s WALL ( 28 calls) v_xc : 0.39s CPU 0.78s WALL ( 28 calls) newd : 1.97s CPU 2.45s WALL ( 28 calls) mix_rho : 0.34s CPU 1.71s WALL ( 27 calls) Called by c_bands: init_us_2 : 0.71s CPU 1.17s WALL ( 4180 calls) cegterg : 534.74s CPU 539.09s WALL ( 2052 calls) Called by sum_band: sum_band:bec : 3.40s CPU 4.12s WALL ( 2052 calls) addusdens : 0.82s CPU 0.82s WALL ( 27 calls) Called by *egterg: h_psi : 284.28s CPU 289.75s WALL ( 7150 calls) s_psi : 20.31s CPU 20.53s WALL ( 7150 calls) g_psi : 0.48s CPU 0.53s WALL ( 5022 calls) cdiaghg : 132.90s CPU 132.15s WALL ( 7074 calls) cegterg:over : 47.25s CPU 45.98s WALL ( 5022 calls) cegterg:upda : 7.44s CPU 9.32s WALL ( 5022 calls) cegterg:last : 4.69s CPU 5.42s WALL ( 2202 calls) Called by h_psi: h_psi:vloc : 227.39s CPU 231.22s WALL ( 7150 calls) h_psi:vnl : 56.53s CPU 57.85s WALL ( 7150 calls) add_vuspsi : 16.21s CPU 18.83s WALL ( 7150 calls) General routines calbec : 54.63s CPU 52.71s WALL ( 9202 calls) fft : 1.10s CPU 3.00s WALL ( 852 calls) ffts : 0.07s CPU 0.10s WALL ( 220 calls) fftw : 257.19s CPU 259.01s WALL ( 1595916 calls) interpolate : 0.27s CPU 0.46s WALL ( 220 calls) Parallel routines fft_scatter : 167.83s CPU 164.56s WALL ( 1596988 calls) PWSCF : 10m35.90s CPU 11m39.58s WALL This run was terminated on: 12:30:11 25Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=