Program PWSCF v.5.1.1 starts on 25Nov2015 at 11:11: 5 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 1552 674 105 Max 35 20 6 1559 692 114 Sum 1645 949 283 74649 32801 5315 bravais-lattice index = 14 lattice parameter (alat) = 8.2277 a.u. unit-cell volume = 754.3407 (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)= 8.227739 celldm(2)= 1.000000 celldm(3)= 1.495200 celldm(4)= 0.219228 celldm(5)= 0.219228 celldm(6)= 0.340867 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.340867 0.940111 0.000000 ) a(3) = ( 0.327790 0.229821 1.440611 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.362582 -0.169693 ) b(2) = ( 0.000000 1.063704 -0.169693 ) b(3) = ( 0.000000 0.000000 0.694150 ) 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 0.1735375), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3470750), wk = 0.0069444 k( 4) = ( 0.0000000 0.1772839 -0.0282821), wk = 0.0138889 k( 5) = ( 0.0000000 0.1772839 0.1452554), wk = 0.0138889 k( 6) = ( 0.0000000 0.1772839 -0.3753570), wk = 0.0138889 k( 7) = ( 0.0000000 0.1772839 -0.2018196), wk = 0.0138889 k( 8) = ( 0.0000000 0.3545679 -0.0565642), wk = 0.0138889 k( 9) = ( 0.0000000 0.3545679 0.1169733), wk = 0.0138889 k( 10) = ( 0.0000000 0.3545679 -0.4036391), wk = 0.0138889 k( 11) = ( 0.0000000 0.3545679 -0.2301017), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5318518 0.0848463), wk = 0.0069444 k( 13) = ( 0.0000000 -0.5318518 0.2583837), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5318518 -0.2622287), wk = 0.0069444 k( 15) = ( 0.1666667 -0.0604303 -0.0282821), wk = 0.0138889 k( 16) = ( 0.1666667 -0.0604303 0.1452554), wk = 0.0138889 k( 17) = ( 0.1666667 -0.0604303 -0.3753570), wk = 0.0138889 k( 18) = ( 0.1666667 -0.0604303 -0.2018196), wk = 0.0138889 k( 19) = ( 0.1666667 0.1168537 -0.0565642), wk = 0.0138889 k( 20) = ( 0.1666667 0.1168537 0.1169733), wk = 0.0138889 k( 21) = ( 0.1666667 0.1168537 -0.4036391), wk = 0.0138889 k( 22) = ( 0.1666667 0.1168537 -0.2301017), wk = 0.0138889 k( 23) = ( 0.1666667 0.2941376 -0.0848463), wk = 0.0138889 k( 24) = ( 0.1666667 0.2941376 0.0886912), wk = 0.0138889 k( 25) = ( 0.1666667 0.2941376 -0.4319212), wk = 0.0138889 k( 26) = ( 0.1666667 0.2941376 -0.2583837), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5922821 0.0565642), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5922821 0.2301017), wk = 0.0138889 k( 29) = ( 0.1666667 -0.5922821 -0.2905108), wk = 0.0138889 k( 30) = ( 0.1666667 -0.5922821 -0.1169733), wk = 0.0138889 k( 31) = ( 0.1666667 -0.4149981 0.0282821), wk = 0.0138889 k( 32) = ( 0.1666667 -0.4149981 0.2018196), wk = 0.0138889 k( 33) = ( 0.1666667 -0.4149981 -0.3187929), wk = 0.0138889 k( 34) = ( 0.1666667 -0.4149981 -0.1452554), wk = 0.0138889 k( 35) = ( 0.1666667 -0.2377142 -0.0000000), wk = 0.0138889 k( 36) = ( 0.1666667 -0.2377142 0.1735375), wk = 0.0138889 k( 37) = ( 0.1666667 -0.2377142 -0.3470750), wk = 0.0138889 k( 38) = ( 0.1666667 -0.2377142 -0.1735375), wk = 0.0138889 k( 39) = ( 0.3333333 -0.1208605 -0.0565642), wk = 0.0138889 k( 40) = ( 0.3333333 -0.1208605 0.1169733), wk = 0.0138889 k( 41) = ( 0.3333333 -0.1208605 -0.4036391), wk = 0.0138889 k( 42) = ( 0.3333333 -0.1208605 -0.2301017), wk = 0.0138889 k( 43) = ( 0.3333333 0.0564234 -0.0848463), wk = 0.0138889 k( 44) = ( 0.3333333 0.0564234 0.0886912), wk = 0.0138889 k( 45) = ( 0.3333333 0.0564234 -0.4319212), wk = 0.0138889 k( 46) = ( 0.3333333 0.0564234 -0.2583837), wk = 0.0138889 k( 47) = ( 0.3333333 0.2337073 -0.1131283), wk = 0.0138889 k( 48) = ( 0.3333333 0.2337073 0.0604091), wk = 0.0138889 k( 49) = ( 0.3333333 0.2337073 -0.4602033), wk = 0.0138889 k( 50) = ( 0.3333333 0.2337073 -0.2866658), wk = 0.0138889 k( 51) = ( 0.3333333 -0.6527124 0.0282821), wk = 0.0138889 k( 52) = ( 0.3333333 -0.6527124 0.2018196), wk = 0.0138889 k( 53) = ( 0.3333333 -0.6527124 -0.3187929), wk = 0.0138889 k( 54) = ( 0.3333333 -0.6527124 -0.1452554), wk = 0.0138889 k( 55) = ( 0.3333333 -0.4754284 0.0000000), wk = 0.0138889 k( 56) = ( 0.3333333 -0.4754284 0.1735375), wk = 0.0138889 k( 57) = ( 0.3333333 -0.4754284 -0.3470750), wk = 0.0138889 k( 58) = ( 0.3333333 -0.4754284 -0.1735375), wk = 0.0138889 k( 59) = ( 0.3333333 -0.2981445 -0.0282821), wk = 0.0138889 k( 60) = ( 0.3333333 -0.2981445 0.1452554), wk = 0.0138889 k( 61) = ( 0.3333333 -0.2981445 -0.3753570), wk = 0.0138889 k( 62) = ( 0.3333333 -0.2981445 -0.2018196), wk = 0.0138889 k( 63) = ( -0.5000000 0.1812908 0.0848463), wk = 0.0069444 k( 64) = ( -0.5000000 0.1812908 0.2583837), wk = 0.0138889 k( 65) = ( -0.5000000 0.1812908 -0.2622287), wk = 0.0069444 k( 66) = ( -0.5000000 0.3585747 0.0565642), wk = 0.0138889 k( 67) = ( -0.5000000 0.3585747 0.2301017), wk = 0.0138889 k( 68) = ( -0.5000000 0.3585747 -0.2905108), wk = 0.0138889 k( 69) = ( -0.5000000 0.3585747 -0.1169733), wk = 0.0138889 k( 70) = ( -0.5000000 0.5358587 0.0282821), wk = 0.0138889 k( 71) = ( -0.5000000 0.5358587 0.2018196), wk = 0.0138889 k( 72) = ( -0.5000000 0.5358587 -0.3187929), wk = 0.0138889 k( 73) = ( -0.5000000 0.5358587 -0.1452554), wk = 0.0138889 k( 74) = ( -0.5000000 -0.3505610 0.1696925), wk = 0.0069444 k( 75) = ( -0.5000000 -0.3505610 0.3432300), wk = 0.0138889 k( 76) = ( -0.5000000 -0.3505610 -0.1773824), 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: 74649 G-vectors FFT dimensions: ( 48, 48, 72) Smooth grid: 32801 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 180, 60) NL pseudopotentials 0.20 Mb ( 90, 142) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1556) G-vector shells 0.01 Mb ( 1500) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 180, 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 49.8 secs per-process dynamical memory: 37.3 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 78.6 secs total energy = -224.91827098 Ry Harris-Foulkes estimate = -225.86414718 Ry estimated scf accuracy < 2.33632129 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.67E-03, avg # of iterations = 2.0 total cpu time spent up to now is 96.6 secs total energy = -224.95662710 Ry Harris-Foulkes estimate = -225.13916399 Ry estimated scf accuracy < 0.38466105 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.69E-04, avg # of iterations = 3.1 total cpu time spent up to now is 129.1 secs total energy = -225.19482369 Ry Harris-Foulkes estimate = -225.28636650 Ry estimated scf accuracy < 0.24966824 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.99E-04, avg # of iterations = 1.0 total cpu time spent up to now is 144.6 secs total energy = -225.17479251 Ry Harris-Foulkes estimate = -225.21135571 Ry estimated scf accuracy < 0.07049339 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 176.2 secs total energy = -225.23637930 Ry Harris-Foulkes estimate = -225.25617672 Ry estimated scf accuracy < 0.11311893 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): 3.315E-05 0.000E+00 total cpu time spent up to now is 194.1 secs total energy = -225.20393482 Ry Harris-Foulkes estimate = -225.23731290 Ry estimated scf accuracy < 0.07096212 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 3.3 negative rho (up, down): 3.264E-05 0.000E+00 total cpu time spent up to now is 215.0 secs total energy = -225.21819181 Ry Harris-Foulkes estimate = -225.21821113 Ry estimated scf accuracy < 0.00138196 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-06, avg # of iterations = 4.0 negative rho (up, down): 3.423E-05 0.000E+00 total cpu time spent up to now is 251.9 secs total energy = -225.22304759 Ry Harris-Foulkes estimate = -225.22324973 Ry estimated scf accuracy < 0.00140426 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-06, avg # of iterations = 1.0 negative rho (up, down): 4.645E-05 0.000E+00 total cpu time spent up to now is 267.1 secs total energy = -225.22293785 Ry Harris-Foulkes estimate = -225.22306144 Ry estimated scf accuracy < 0.00104426 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 4.0 negative rho (up, down): 4.708E-05 0.000E+00 total cpu time spent up to now is 303.5 secs total energy = -225.22515176 Ry Harris-Foulkes estimate = -225.22554056 Ry estimated scf accuracy < 0.00877058 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 1.0 negative rho (up, down): 6.337E-05 0.000E+00 total cpu time spent up to now is 318.7 secs total energy = -225.22365166 Ry Harris-Foulkes estimate = -225.22517678 Ry estimated scf accuracy < 0.00816864 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 3.1 negative rho (up, down): 6.308E-05 0.000E+00 total cpu time spent up to now is 340.0 secs total energy = -225.22390150 Ry Harris-Foulkes estimate = -225.22386033 Ry estimated scf accuracy < 0.00402712 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 1.0 negative rho (up, down): 6.427E-05 0.000E+00 total cpu time spent up to now is 355.2 secs total energy = -225.22376255 Ry Harris-Foulkes estimate = -225.22391396 Ry estimated scf accuracy < 0.00405513 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 1.0 negative rho (up, down): 6.380E-05 0.000E+00 total cpu time spent up to now is 370.4 secs total energy = -225.22356573 Ry Harris-Foulkes estimate = -225.22377585 Ry estimated scf accuracy < 0.00359191 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 1.0 negative rho (up, down): 6.248E-05 0.000E+00 total cpu time spent up to now is 385.6 secs total energy = -225.22351835 Ry Harris-Foulkes estimate = -225.22358840 Ry estimated scf accuracy < 0.00292236 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 1.0 negative rho (up, down): 5.604E-05 0.000E+00 total cpu time spent up to now is 400.7 secs total energy = -225.22211418 Ry Harris-Foulkes estimate = -225.22352506 Ry estimated scf accuracy < 0.00271748 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 3.0 negative rho (up, down): 6.030E-05 0.000E+00 total cpu time spent up to now is 431.6 secs total energy = -225.22278881 Ry Harris-Foulkes estimate = -225.22282842 Ry estimated scf accuracy < 0.00009984 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 1.0 negative rho (up, down): 6.007E-05 0.000E+00 total cpu time spent up to now is 446.9 secs total energy = -225.22277501 Ry Harris-Foulkes estimate = -225.22279312 Ry estimated scf accuracy < 0.00003210 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.42E-08, avg # of iterations = 3.8 negative rho (up, down): 5.789E-05 0.000E+00 total cpu time spent up to now is 485.4 secs total energy = -225.22279991 Ry Harris-Foulkes estimate = -225.22281363 Ry estimated scf accuracy < 0.00005184 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.42E-08, avg # of iterations = 1.0 negative rho (up, down): 5.702E-05 0.000E+00 total cpu time spent up to now is 501.5 secs total energy = -225.22278993 Ry Harris-Foulkes estimate = -225.22280084 Ry estimated scf accuracy < 0.00002534 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.07E-08, avg # of iterations = 3.0 negative rho (up, down): 5.753E-05 0.000E+00 total cpu time spent up to now is 533.2 secs total energy = -225.22279856 Ry Harris-Foulkes estimate = -225.22279903 Ry estimated scf accuracy < 0.00000271 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.41E-09, avg # of iterations = 1.0 negative rho (up, down): 5.904E-05 0.000E+00 total cpu time spent up to now is 548.9 secs total energy = -225.22279783 Ry Harris-Foulkes estimate = -225.22279864 Ry estimated scf accuracy < 0.00000191 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-09, avg # of iterations = 3.0 negative rho (up, down): 5.937E-05 0.000E+00 total cpu time spent up to now is 574.8 secs total energy = -225.22279778 Ry Harris-Foulkes estimate = -225.22279854 Ry estimated scf accuracy < 0.00000134 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-09, avg # of iterations = 4.4 negative rho (up, down): 5.891E-05 0.000E+00 total cpu time spent up to now is 603.1 secs total energy = -225.22279808 Ry Harris-Foulkes estimate = -225.22279831 Ry estimated scf accuracy < 0.00000050 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.96E-10, avg # of iterations = 3.0 negative rho (up, down): 5.890E-05 0.000E+00 total cpu time spent up to now is 631.2 secs total energy = -225.22279821 Ry Harris-Foulkes estimate = -225.22279831 Ry estimated scf accuracy < 0.00000039 Ry iteration # 26 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.78E-10, avg # of iterations = 1.0 negative rho (up, down): 5.893E-05 0.000E+00 total cpu time spent up to now is 646.4 secs total energy = -225.22279813 Ry Harris-Foulkes estimate = -225.22279822 Ry estimated scf accuracy < 0.00000022 Ry iteration # 27 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.38E-10, avg # of iterations = 3.0 negative rho (up, down): 5.891E-05 0.000E+00 total cpu time spent up to now is 670.2 secs total energy = -225.22279818 Ry Harris-Foulkes estimate = -225.22279819 Ry estimated scf accuracy < 0.00000002 Ry iteration # 28 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 2.2 negative rho (up, down): 5.884E-05 0.000E+00 total cpu time spent up to now is 687.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4099 PWs) bands (ev): -16.4364 -16.4364 -15.0771 -15.0771 -14.4390 -14.4390 -13.8611 -13.8611 -13.7786 -13.7786 -13.3984 -13.3984 -5.3345 -5.3345 -4.6002 -4.6002 -3.5423 -3.5423 -2.8344 -2.8344 -2.7807 -2.7807 -1.2399 -1.2399 -0.3325 -0.3325 0.0071 0.0071 0.2523 0.2523 1.1105 1.1105 1.4447 1.4447 1.8457 1.8457 2.1623 2.1623 2.2638 2.2638 2.3912 2.3912 2.7478 2.7478 2.8970 2.8970 3.1265 3.1265 3.2861 3.2861 8.1549 8.1549 9.8578 9.8578 10.4172 10.4172 10.8771 10.8771 12.1685 12.1685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1735 ( 4082 PWs) bands (ev): -16.3848 -16.3819 -15.2980 -15.2891 -14.2335 -14.2253 -13.8837 -13.8817 -13.7380 -13.7345 -13.4602 -13.4550 -5.2925 -5.2858 -4.7752 -4.7742 -3.3598 -3.3424 -2.9877 -2.9541 -2.6605 -2.6240 -1.1695 -1.1243 -0.4307 -0.3853 -0.1036 0.0642 0.3019 0.4227 0.6055 0.7918 1.2515 1.3918 1.6080 1.6301 2.2489 2.2511 2.4466 2.4494 2.6238 2.6374 2.8357 2.8778 2.9306 2.9365 3.0827 3.0879 3.3817 3.3853 7.8586 7.9069 9.6285 9.7796 10.3292 10.6321 11.0558 11.0859 12.1275 12.2575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.3471 ( 4082 PWs) bands (ev): -16.3178 -16.3178 -15.4691 -15.4691 -14.0626 -14.0626 -13.9070 -13.9070 -13.6137 -13.6137 -13.6049 -13.6049 -5.2067 -5.2067 -4.9595 -4.9595 -3.1781 -3.1781 -3.0340 -3.0340 -2.5754 -2.5754 -1.0636 -1.0636 -0.4186 -0.4186 -0.1607 -0.1607 0.4202 0.4202 0.5405 0.5405 1.1726 1.1726 1.4849 1.4849 2.2756 2.2756 2.4567 2.4567 2.6748 2.6748 2.9100 2.9100 3.0670 3.0670 3.2543 3.2543 3.4634 3.4634 7.5952 7.5952 9.5784 9.5784 10.4899 10.4899 11.3909 11.3909 12.1078 12.1078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1773-0.0283 ( 4099 PWs) bands (ev): -16.3581 -16.3570 -15.0822 -15.0760 -14.4349 -14.4300 -13.9292 -13.9269 -13.7946 -13.7915 -13.4459 -13.4388 -5.3875 -5.3824 -4.7471 -4.7404 -3.4248 -3.4131 -2.8080 -2.7912 -2.5471 -2.5286 -1.3848 -1.3012 -0.5128 -0.4652 -0.1049 -0.0277 0.2728 0.3015 1.0289 1.0762 1.4493 1.5328 1.6421 1.6934 2.2690 2.2909 2.3578 2.3905 2.5281 2.5574 2.7430 2.7602 2.9211 2.9288 3.0972 3.1005 3.3038 3.3070 7.9113 8.3217 9.5534 9.8669 10.3798 10.5615 11.1469 11.2007 12.0955 12.2228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1773 0.1453 ( 4090 PWs) bands (ev): -16.3224 -16.3192 -15.2303 -15.2233 -14.2772 -14.2697 -13.9694 -13.9676 -13.7933 -13.7910 -13.4470 -13.4446 -5.4381 -5.4268 -4.7102 -4.7084 -3.3491 -3.3268 -2.9003 -2.8665 -2.4846 -2.4647 -1.3616 -1.3024 -0.4528 -0.4086 -0.1897 -0.0963 0.2378 0.3581 0.7108 0.8375 1.4277 1.4731 1.7175 1.7331 2.1543 2.1609 2.4289 2.4439 2.6134 2.6205 2.8690 2.8782 2.9645 2.9982 3.0909 3.1099 3.3855 3.3879 7.8224 8.1302 9.5908 9.7518 10.4246 10.5588 11.2464 11.2631 12.0698 12.1232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1773-0.3754 ( 4086 PWs) bands (ev): -16.2498 -16.2483 -15.4182 -15.4141 -14.1745 -14.1691 -13.9441 -13.9418 -13.7102 -13.7032 -13.5325 -13.5285 -5.4209 -5.4069 -4.8302 -4.8285 -3.1330 -3.1090 -2.9622 -2.9315 -2.5461 -2.5233 -1.2188 -1.1781 -0.5518 -0.4957 -0.1890 -0.0897 0.4171 0.4699 0.6255 0.6389 1.1703 1.2384 1.5806 1.6497 2.2237 2.2287 2.4082 2.4197 2.6173 2.6248 2.8897 2.9017 3.0372 3.0579 3.2844 3.3074 3.4334 3.4395 7.6250 7.9112 9.5174 9.7057 10.5013 10.5638 11.4821 11.5077 12.0337 12.0727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1773-0.2018 ( 4105 PWs) bands (ev): -16.2971 -16.2946 -15.3004 -15.2906 -14.2905 -14.2856 -13.9152 -13.9141 -13.7089 -13.7021 -13.5273 -13.5182 -5.3597 -5.3523 -4.8809 -4.8731 -3.2220 -3.2089 -2.8924 -2.8659 -2.5930 -2.5517 -1.2337 -1.1509 -0.5961 -0.5470 -0.1102 -0.0001 0.3989 0.4565 0.7308 0.7675 1.2153 1.2869 1.7327 1.8007 2.1643 2.1795 2.3654 2.3678 2.6574 2.6595 2.8523 2.8892 2.9466 2.9552 3.1761 3.2014 3.3682 3.3702 7.7226 8.0852 9.4972 9.8185 10.4386 10.6538 11.3178 11.3219 12.0898 12.2182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3546-0.0566 ( 4107 PWs) bands (ev): -16.1670 -16.1655 -15.1064 -15.0980 -14.4950 -14.4893 -14.0155 -14.0116 -13.8058 -13.8026 -13.5368 -13.5281 -5.6292 -5.6220 -4.7913 -4.7828 -3.2000 -3.1762 -2.7225 -2.7127 -2.3541 -2.3285 -1.2692 -1.1939 -0.6680 -0.6344 -0.1216 -0.0578 0.2182 0.2871 0.6992 0.7570 1.3686 1.4228 1.5673 1.6342 2.2741 2.2988 2.3759 2.4160 2.4750 2.4997 2.9140 2.9233 3.0555 3.0626 3.2557 3.2929 3.4213 3.4542 7.8476 8.3268 9.3579 9.7524 10.5587 10.8287 11.5216 11.5434 11.9926 12.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3546 0.1170 ( 4092 PWs) bands (ev): -16.1487 -16.1459 -15.1414 -15.1367 -14.5008 -14.4964 -14.0340 -14.0304 -13.7921 -13.7911 -13.5000 -13.4951 -5.7630 -5.7541 -4.5668 -4.5645 -3.1510 -3.1410 -2.7910 -2.7706 -2.2667 -2.2631 -1.4472 -1.3592 -0.6606 -0.5839 -0.3146 -0.2469 0.2139 0.3242 0.6294 0.6753 1.3722 1.4087 1.8950 1.9195 2.1834 2.2009 2.3524 2.3659 2.6331 2.6564 2.8434 2.8697 3.0081 3.0363 3.2680 3.2864 3.4557 3.4903 7.8985 8.2404 9.4460 9.6734 10.6567 10.8646 11.4840 11.5035 11.9518 12.0183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3546-0.4036 ( 4087 PWs) bands (ev): -16.0913 -16.0897 -15.2726 -15.2662 -14.5082 -14.5024 -13.9758 -13.9728 -13.7514 -13.7477 -13.5079 -13.5067 -5.8161 -5.8038 -4.5163 -4.5155 -2.9976 -2.9574 -2.8522 -2.8380 -2.4883 -2.4698 -1.3188 -1.2663 -0.6241 -0.5800 -0.2043 -0.1886 0.2999 0.4126 0.5492 0.5894 1.1390 1.2267 1.8377 1.8948 2.1026 2.1227 2.3121 2.3238 2.7429 2.7664 2.8799 2.9025 3.0392 3.0619 3.3471 3.3513 3.4514 3.4824 7.8863 8.2219 9.5020 9.6892 10.7007 10.8164 11.5791 11.6206 11.9002 11.9789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3546-0.2301 ( 4092 PWs) bands (ev): -16.1146 -16.1125 -15.2342 -15.2258 -14.5027 -14.5018 -13.9499 -13.9488 -13.7558 -13.7497 -13.5562 -13.5497 -5.6992 -5.6869 -4.7293 -4.7177 -3.0481 -3.0245 -2.7774 -2.7483 -2.5535 -2.5220 -1.1613 -1.1027 -0.6558 -0.6112 -0.0310 0.0202 0.3842 0.4215 0.5834 0.6487 1.0612 1.1510 1.5365 1.6122 2.1728 2.1867 2.3526 2.3698 2.7382 2.7613 2.8969 2.9117 2.9866 3.0023 3.3453 3.3559 3.4544 3.4827 7.8279 8.2927 9.4312 9.7678 10.6115 10.8043 11.5994 11.6265 11.9917 12.0470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5319 0.0848 ( 4104 PWs) bands (ev): -16.0413 -16.0413 -15.1387 -15.1387 -14.5660 -14.5660 -14.0089 -14.0089 -13.8085 -13.8085 -13.5839 -13.5839 -5.7623 -5.7623 -4.7670 -4.7670 -3.1551 -3.1551 -2.6614 -2.6614 -2.2571 -2.2571 -0.9830 -0.9830 -0.7151 -0.7151 -0.0849 -0.0849 0.1752 0.1752 0.5899 0.5899 1.2572 1.2572 1.4899 1.4899 2.1876 2.1876 2.4372 2.4372 2.4872 2.4872 2.9242 2.9242 3.0946 3.0946 3.3562 3.3562 3.6960 3.6960 8.0771 8.0771 9.5191 9.5191 10.7534 10.7534 11.6986 11.6986 11.9888 11.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5319 0.2584 ( 4100 PWs) bands (ev): -16.0209 -16.0189 -15.1299 -15.1280 -14.6763 -14.6697 -13.9904 -13.9878 -13.7844 -13.7816 -13.5485 -13.5447 -5.8918 -5.8872 -4.5580 -4.5508 -3.0540 -3.0488 -2.7076 -2.6896 -2.3657 -2.3576 -1.1891 -1.1428 -0.7250 -0.6591 -0.1251 -0.0384 0.2097 0.2939 0.5227 0.5269 1.0697 1.1417 1.6608 1.7165 2.1944 2.2079 2.3337 2.3432 2.6893 2.7217 2.8526 2.8677 3.1095 3.1207 3.3510 3.3545 3.6292 3.6522 8.0739 8.1447 9.5482 9.5693 10.8096 10.8760 11.6127 11.6772 11.8800 11.9416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5319-0.2622 ( 4088 PWs) bands (ev): -15.9970 -15.9970 -15.1162 -15.1162 -14.7693 -14.7693 -13.9831 -13.9831 -13.7628 -13.7628 -13.5053 -13.5053 -5.9886 -5.9886 -4.3568 -4.3568 -2.8646 -2.8646 -2.8000 -2.8000 -2.4961 -2.4961 -1.3229 -1.3229 -0.6786 -0.6786 -0.0124 -0.0124 0.1916 0.1916 0.4387 0.4387 1.1276 1.1276 1.8836 1.8836 2.1461 2.1461 2.2905 2.2905 2.6398 2.6398 3.0375 3.0375 3.1484 3.1484 3.3351 3.3351 3.5508 3.5508 8.1414 8.1414 9.6016 9.6016 10.9512 10.9512 11.5754 11.5754 11.8274 11.8274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0604-0.0283 ( 4099 PWs) bands (ev): -16.3581 -16.3570 -15.0822 -15.0760 -14.4349 -14.4300 -13.9292 -13.9269 -13.7946 -13.7915 -13.4459 -13.4388 -5.3875 -5.3824 -4.7471 -4.7404 -3.4248 -3.4131 -2.8080 -2.7912 -2.5471 -2.5286 -1.3848 -1.3012 -0.5128 -0.4652 -0.1049 -0.0277 0.2728 0.3015 1.0289 1.0762 1.4493 1.5328 1.6421 1.6934 2.2690 2.2909 2.3578 2.3905 2.5281 2.5574 2.7430 2.7602 2.9211 2.9288 3.0972 3.1005 3.3038 3.3070 7.9113 8.3217 9.5534 9.8669 10.3798 10.5615 11.1469 11.2007 12.0955 12.2228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0604 0.1453 ( 4090 PWs) bands (ev): -16.3224 -16.3192 -15.2303 -15.2233 -14.2772 -14.2697 -13.9694 -13.9676 -13.7933 -13.7910 -13.4470 -13.4446 -5.4381 -5.4268 -4.7102 -4.7084 -3.3491 -3.3268 -2.9003 -2.8665 -2.4846 -2.4647 -1.3616 -1.3024 -0.4528 -0.4086 -0.1897 -0.0963 0.2378 0.3581 0.7108 0.8375 1.4277 1.4731 1.7175 1.7331 2.1543 2.1609 2.4289 2.4439 2.6134 2.6205 2.8690 2.8782 2.9645 2.9982 3.0909 3.1099 3.3855 3.3879 7.8224 8.1302 9.5908 9.7518 10.4246 10.5588 11.2464 11.2631 12.0698 12.1232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0604-0.3754 ( 4086 PWs) bands (ev): -16.2498 -16.2483 -15.4182 -15.4141 -14.1745 -14.1691 -13.9441 -13.9418 -13.7102 -13.7032 -13.5325 -13.5285 -5.4209 -5.4069 -4.8302 -4.8285 -3.1330 -3.1090 -2.9622 -2.9315 -2.5461 -2.5233 -1.2188 -1.1781 -0.5518 -0.4957 -0.1890 -0.0897 0.4171 0.4699 0.6255 0.6389 1.1703 1.2384 1.5806 1.6497 2.2237 2.2287 2.4082 2.4197 2.6173 2.6248 2.8897 2.9017 3.0372 3.0579 3.2844 3.3074 3.4334 3.4395 7.6250 7.9112 9.5174 9.7057 10.5013 10.5638 11.4821 11.5077 12.0337 12.0727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0604-0.2018 ( 4105 PWs) bands (ev): -16.2971 -16.2946 -15.3004 -15.2906 -14.2905 -14.2856 -13.9152 -13.9141 -13.7089 -13.7021 -13.5273 -13.5182 -5.3597 -5.3523 -4.8809 -4.8731 -3.2220 -3.2089 -2.8924 -2.8659 -2.5930 -2.5517 -1.2337 -1.1509 -0.5961 -0.5470 -0.1102 -0.0001 0.3989 0.4565 0.7308 0.7675 1.2153 1.2869 1.7327 1.8007 2.1643 2.1795 2.3654 2.3678 2.6574 2.6595 2.8523 2.8892 2.9466 2.9552 3.1761 3.2014 3.3682 3.3702 7.7226 8.0852 9.4972 9.8185 10.4386 10.6538 11.3178 11.3219 12.0898 12.2182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1169-0.0566 ( 4102 PWs) bands (ev): -16.3016 -16.2994 -15.0714 -15.0642 -14.4279 -14.4192 -14.0085 -14.0076 -13.7761 -13.7665 -13.5030 -13.4894 -5.4494 -5.4345 -4.8188 -4.8101 -3.3366 -3.3300 -2.6843 -2.6644 -2.3370 -2.3254 -1.3772 -1.2271 -0.7337 -0.6094 -0.1301 -0.0588 0.2418 0.2467 0.8490 0.9502 1.2120 1.2860 1.6648 1.7445 2.2782 2.3021 2.4361 2.4467 2.5781 2.6071 2.8386 2.9006 2.9821 2.9981 3.0698 3.0782 3.2754 3.2825 7.9334 8.2536 9.5859 9.9555 10.2174 10.4870 11.2712 11.3250 12.2092 12.3867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1170 ( 4101 PWs) bands (ev): -16.2810 -16.2770 -15.1695 -15.1644 -14.2803 -14.2697 -13.9996 -13.9990 -13.8891 -13.8806 -13.4671 -13.4580 -5.4505 -5.4357 -4.7660 -4.7644 -3.3328 -3.3073 -2.7162 -2.6683 -2.3821 -2.3670 -1.4990 -1.4157 -0.5286 -0.4384 -0.0787 -0.0294 0.2553 0.3216 0.5075 0.6600 1.3792 1.5002 1.6814 1.8594 2.1379 2.1476 2.4494 2.4516 2.5936 2.5970 2.8679 2.8819 2.9148 2.9172 3.1298 3.1691 3.3768 3.3860 7.8838 8.2191 9.6702 9.8629 10.2729 10.3330 11.3338 11.3539 12.1478 12.1981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1169-0.4036 ( 4094 PWs) bands (ev): -16.2008 -16.1983 -15.3815 -15.3741 -14.1591 -14.1574 -13.9996 -13.9969 -13.8216 -13.8178 -13.5019 -13.4994 -5.4911 -5.4724 -4.8055 -4.7995 -3.1116 -3.0813 -2.7414 -2.7302 -2.5715 -2.5317 -1.3923 -1.3525 -0.6127 -0.4925 -0.1161 -0.0121 0.3078 0.3800 0.6958 0.7628 1.3703 1.4245 1.7476 1.7925 1.9903 1.9917 2.3135 2.3462 2.4196 2.4240 2.8611 2.8649 2.9937 3.0190 3.3768 3.4285 3.4395 3.4464 7.6769 7.9939 9.4813 9.8186 10.3748 10.5070 11.5688 11.6202 12.1174 12.1853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1169-0.2301 ( 4093 PWs) bands (ev): -16.2291 -16.2272 -15.3069 -15.2950 -14.2777 -14.2746 -14.0151 -14.0125 -13.6521 -13.6461 -13.5902 -13.5815 -5.4912 -5.4726 -4.8496 -4.8463 -3.1126 -3.1017 -2.8098 -2.7749 -2.4559 -2.4075 -1.2301 -1.1391 -0.8501 -0.7443 -0.0326 0.0126 0.2890 0.3306 0.8065 0.8178 1.4267 1.4526 1.5730 1.6546 2.0075 2.0237 2.3712 2.4059 2.5634 2.5962 2.8408 2.8582 2.9601 3.0002 3.1888 3.2388 3.4471 3.4590 7.7528 8.0291 9.4138 9.8871 10.2825 10.7211 11.4608 11.4659 12.2352 12.4347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2941-0.0848 ( 4114 PWs) bands (ev): -16.1164 -16.1137 -15.0783 -15.0703 -14.5072 -14.4995 -14.0896 -14.0880 -13.7843 -13.7732 -13.5878 -13.5734 -5.7704 -5.7557 -4.6754 -4.6654 -3.1963 -3.1708 -2.5347 -2.5154 -2.1452 -2.1246 -1.2847 -1.1279 -0.9057 -0.7707 -0.2848 -0.2259 0.3146 0.3513 0.4663 0.5743 1.1978 1.2266 1.6630 1.7178 2.2765 2.2954 2.3559 2.4157 2.5830 2.6268 2.9005 2.9113 3.0233 3.0334 3.1734 3.2289 3.4889 3.5405 7.8627 8.2552 9.4558 9.8128 10.4383 10.7094 11.5963 11.6158 12.2170 12.3205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2941 0.0887 ( 4113 PWs) bands (ev): -16.1129 -16.1085 -15.0931 -15.0904 -14.4795 -14.4751 -14.0496 -14.0446 -13.8813 -13.8741 -13.5473 -13.5348 -5.7404 -5.7291 -4.6173 -4.6143 -3.2110 -3.1910 -2.4984 -2.4665 -2.2327 -2.2229 -1.5143 -1.4051 -0.6408 -0.5171 -0.3829 -0.3436 0.3179 0.3685 0.4363 0.4717 1.3011 1.3316 1.7880 1.8229 2.1416 2.2463 2.5018 2.5256 2.6668 2.6874 2.7670 2.7849 2.9535 2.9813 3.1880 3.2075 3.5131 3.5756 7.8902 8.2686 9.5295 9.7098 10.5117 10.6128 11.5470 11.5811 12.1296 12.2168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2941-0.4319 ( 4101 PWs) bands (ev): -16.0441 -16.0410 -15.2556 -15.2478 -14.4679 -14.4648 -14.0178 -14.0159 -13.8345 -13.8330 -13.5244 -13.5185 -5.7869 -5.7718 -4.5841 -4.5742 -3.0686 -3.0351 -2.6716 -2.6478 -2.3752 -2.3469 -1.4460 -1.3859 -0.5953 -0.5189 -0.1814 -0.1575 0.2799 0.3535 0.5713 0.6294 1.3708 1.4376 1.6526 1.6826 2.0582 2.0722 2.1481 2.1892 2.5700 2.6181 2.8645 2.8711 3.0329 3.0507 3.3786 3.3794 3.5196 3.5956 7.8577 8.2045 9.5065 9.7302 10.5264 10.6472 11.7406 11.8015 12.0500 12.1112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2941-0.2584 ( 4095 PWs) bands (ev): -16.0488 -16.0476 -15.2431 -15.2315 -14.4859 -14.4839 -14.0604 -14.0578 -13.7354 -13.7308 -13.5686 -13.5622 -5.8169 -5.7985 -4.6387 -4.6329 -3.0075 -2.9786 -2.7646 -2.7374 -2.2673 -2.2365 -1.2361 -1.1769 -0.8248 -0.7295 -0.0546 -0.0292 0.3193 0.3629 0.6459 0.6786 1.2329 1.2854 1.4534 1.5022 1.9933 2.0123 2.3280 2.3685 2.6104 2.6332 2.8785 2.8960 2.9839 3.0126 3.3260 3.3684 3.5677 3.6102 7.8330 8.1875 9.4464 9.8081 10.4566 10.7670 11.7464 11.7648 12.1704 12.2710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5923 0.0566 ( 4101 PWs) bands (ev): -15.9562 -15.9542 -15.1354 -15.1347 -14.6029 -14.5970 -14.0523 -14.0487 -13.8414 -13.8335 -13.6048 -13.5983 -5.9367 -5.9284 -4.5825 -4.5764 -3.1470 -3.1208 -2.5369 -2.5055 -2.1404 -2.1252 -1.1946 -1.0747 -0.8391 -0.7975 -0.2777 -0.1767 0.2325 0.2990 0.5706 0.6017 1.1317 1.1588 1.4905 1.5768 2.1926 2.2313 2.3922 2.4328 2.5455 2.5677 2.8772 2.8937 3.0803 3.0855 3.3366 3.3551 3.7036 3.7312 7.9812 8.2016 9.5498 9.6457 10.5834 10.7319 11.7592 11.8306 12.0042 12.0425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5923 0.2301 ( 4096 PWs) bands (ev): -15.9536 -15.9496 -15.1132 -15.1112 -14.6552 -14.6504 -14.0318 -14.0315 -13.8300 -13.8283 -13.6083 -13.6031 -5.9025 -5.8988 -4.5554 -4.5473 -3.1291 -3.1036 -2.5184 -2.4929 -2.2412 -2.2339 -1.2592 -1.2069 -0.7888 -0.7474 -0.2202 -0.1338 0.1675 0.2458 0.4952 0.5576 1.0175 1.0587 1.7374 1.8175 2.1271 2.2017 2.4346 2.4397 2.7330 2.7743 2.8988 2.9096 2.9771 2.9943 3.2599 3.2747 3.6752 3.7272 7.9527 8.2723 9.5740 9.6086 10.6759 10.7965 11.6275 11.6502 11.9957 12.0259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5923-0.2905 ( 4101 PWs) bands (ev): -15.9195 -15.9165 -15.1137 -15.1128 -14.7615 -14.7570 -14.0424 -14.0398 -13.7916 -13.7894 -13.5554 -13.5499 -5.9568 -5.9527 -4.4539 -4.4424 -3.0618 -3.0300 -2.6793 -2.6619 -2.2104 -2.1918 -1.3585 -1.3099 -0.7128 -0.6688 -0.1262 -0.0694 0.1378 0.2020 0.4293 0.4464 1.1909 1.2156 1.7139 1.7401 2.0720 2.1219 2.2983 2.3220 2.6920 2.7020 2.9478 2.9762 3.1275 3.1340 3.3117 3.3156 3.6007 3.6545 7.9992 8.2946 9.6040 9.6690 10.7772 10.8155 11.6406 11.6536 11.9132 11.9594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5923-0.1170 ( 4107 PWs) bands (ev): -15.9224 -15.9213 -15.1412 -15.1387 -14.7132 -14.7059 -14.0508 -14.0498 -13.8012 -13.7965 -13.5541 -13.5471 -5.9896 -5.9811 -4.4851 -4.4807 -3.0397 -3.0072 -2.7424 -2.7138 -2.1013 -2.0932 -1.2403 -1.1418 -0.8608 -0.7729 -0.2028 -0.1118 0.2559 0.3198 0.5211 0.5379 1.2567 1.3194 1.4888 1.5051 1.9865 2.0293 2.3110 2.3452 2.6987 2.7203 2.8931 2.9179 3.0546 3.0681 3.4208 3.4266 3.6570 3.6795 8.0258 8.2227 9.6145 9.6680 10.6768 10.7502 11.7895 11.8414 11.9256 11.9574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4150 0.0283 ( 4113 PWs) bands (ev): -16.0521 -16.0517 -15.1338 -15.1252 -14.5190 -14.5158 -14.0116 -14.0066 -13.9022 -13.8963 -13.5456 -13.5400 -5.8230 -5.8193 -4.6146 -4.6117 -3.1688 -3.1492 -2.5818 -2.5376 -2.3378 -2.3148 -1.4088 -1.2955 -0.9563 -0.9134 0.0000 0.0482 0.1795 0.2599 0.8856 0.9266 1.2559 1.2857 1.7151 1.7875 2.1659 2.1929 2.4449 2.4829 2.6076 2.6326 2.7120 2.7372 3.0742 3.0845 3.3640 3.3687 3.4355 3.4710 7.8534 8.3791 9.5284 9.7524 10.5288 10.7587 11.5924 11.6328 11.9080 11.9820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4150 0.2018 ( 4109 PWs) bands (ev): -16.0190 -16.0160 -15.2024 -15.1965 -14.5323 -14.5320 -14.0245 -14.0203 -13.8029 -13.7933 -13.5817 -13.5751 -5.7699 -5.7663 -4.6895 -4.6768 -3.0937 -3.0637 -2.7598 -2.7245 -2.2996 -2.2879 -1.2601 -1.1766 -0.8066 -0.7818 -0.0788 -0.0330 0.2338 0.2995 0.6626 0.6930 1.0645 1.1405 1.7697 1.8819 2.2132 2.2720 2.3017 2.3178 2.7626 2.7738 2.8989 2.9194 3.0449 3.0501 3.2834 3.2961 3.4637 3.4792 7.8684 8.4288 9.5758 9.7917 10.5412 10.7863 11.5607 11.5754 11.8696 11.9323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4150-0.3188 ( 4100 PWs) bands (ev): -15.9897 -15.9867 -15.2375 -15.2336 -14.5680 -14.5613 -14.0714 -14.0682 -13.7149 -13.7115 -13.5732 -13.5695 -5.8146 -5.8086 -4.6204 -4.6083 -3.0803 -3.0297 -2.8004 -2.7959 -2.1888 -2.1766 -1.3370 -1.2752 -0.7028 -0.6394 -0.3474 -0.3066 0.2940 0.3760 0.4970 0.5407 1.1950 1.3114 1.7744 1.8395 2.1624 2.2019 2.3741 2.3957 2.7884 2.8049 2.9622 2.9746 3.0732 3.0845 3.2470 3.2599 3.4413 3.4543 7.9177 8.4440 9.6293 9.8172 10.6222 10.8173 11.5254 11.5400 11.8328 11.8522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4150-0.1453 ( 4105 PWs) bands (ev): -16.0272 -16.0252 -15.1626 -15.1565 -14.5636 -14.5548 -14.0738 -14.0727 -13.8003 -13.7941 -13.5327 -13.5263 -5.8626 -5.8582 -4.5492 -4.5467 -3.1299 -3.1112 -2.7173 -2.6833 -2.1448 -2.1325 -1.4635 -1.3593 -0.9157 -0.8475 -0.3148 -0.2411 0.3219 0.4030 0.6892 0.7222 1.4496 1.5319 1.7520 1.7666 2.0601 2.1010 2.3905 2.4181 2.6782 2.6984 2.8832 2.9427 3.0563 3.0660 3.2855 3.2993 3.4466 3.4673 7.9025 8.3892 9.5827 9.7788 10.5891 10.8423 11.5705 11.5838 11.8563 11.8754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2377-0.0000 ( 4096 PWs) bands (ev): -16.2556 -16.2555 -15.0987 -15.0903 -14.4383 -14.4367 -13.9372 -13.9369 -13.8837 -13.8825 -13.4707 -13.4671 -5.5565 -5.5548 -4.6862 -4.6844 -3.3542 -3.3465 -2.6811 -2.6216 -2.4730 -2.4724 -1.5282 -1.4440 -0.8058 -0.7974 0.0006 0.0152 0.2616 0.3137 1.1792 1.2222 1.4377 1.4400 1.9510 1.9990 2.1478 2.1498 2.4103 2.4367 2.5060 2.5151 2.8151 2.8199 2.8522 2.8562 3.1513 3.1569 3.3504 3.3507 7.8025 8.3890 9.5312 9.7205 10.4283 10.8463 11.3528 11.3536 11.9484 12.0891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2377 0.1735 ( 4099 PWs) bands (ev): -16.2126 -16.2099 -15.2383 -15.2308 -14.3571 -14.3520 -13.9957 -13.9926 -13.7768 -13.7691 -13.5063 -13.4995 -5.5340 -5.5301 -4.7676 -4.7621 -3.2440 -3.2254 -2.8514 -2.8037 -2.3909 -2.3767 -1.3843 -1.3010 -0.7113 -0.6690 -0.2079 -0.1440 0.3202 0.4076 0.8808 0.9059 1.3842 1.4777 1.7200 1.8598 2.2274 2.2312 2.3000 2.3485 2.6422 2.6522 2.9313 2.9442 3.0225 3.0527 3.1212 3.1409 3.3500 3.3514 7.7606 8.2950 9.5637 9.7809 10.4970 10.7702 11.4304 11.4378 11.9111 11.9782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2377-0.3471 ( 4102 PWs) bands (ev): -16.1593 -16.1571 -15.3626 -15.3620 -14.2954 -14.2887 -14.0253 -14.0252 -13.6393 -13.6375 -13.5891 -13.5865 -5.5038 -5.5031 -4.8492 -4.8422 -3.0842 -3.0151 -3.0061 -3.0054 -2.3495 -2.3489 -1.2405 -1.1829 -0.6618 -0.6428 -0.2037 -0.1459 0.3365 0.4337 0.6190 0.6242 1.3011 1.4596 1.5613 1.5784 2.2787 2.2809 2.3766 2.3824 2.7661 2.7725 2.8746 2.8792 3.1415 3.1464 3.2261 3.2287 3.3589 3.3642 7.7267 8.2239 9.6013 9.7690 10.5511 10.6759 11.5384 11.5513 11.9063 11.9097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2377-0.1735 ( 4099 PWs) bands (ev): -16.2126 -16.2099 -15.2383 -15.2308 -14.3571 -14.3520 -13.9957 -13.9926 -13.7768 -13.7691 -13.5063 -13.4995 -5.5340 -5.5301 -4.7676 -4.7621 -3.2440 -3.2254 -2.8514 -2.8037 -2.3909 -2.3767 -1.3843 -1.3010 -0.7113 -0.6690 -0.2079 -0.1440 0.3202 0.4076 0.8808 0.9059 1.3842 1.4777 1.7200 1.8598 2.2274 2.2312 2.3000 2.3485 2.6422 2.6522 2.9313 2.9442 3.0225 3.0527 3.1212 3.1409 3.3500 3.3514 7.7606 8.2950 9.5637 9.7809 10.4970 10.7702 11.4304 11.4378 11.9111 11.9782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1209-0.0566 ( 4107 PWs) bands (ev): -16.1670 -16.1655 -15.1064 -15.0980 -14.4950 -14.4893 -14.0155 -14.0116 -13.8058 -13.8026 -13.5368 -13.5281 -5.6292 -5.6220 -4.7913 -4.7828 -3.2000 -3.1762 -2.7225 -2.7127 -2.3541 -2.3285 -1.2692 -1.1939 -0.6680 -0.6344 -0.1216 -0.0578 0.2182 0.2871 0.6992 0.7570 1.3686 1.4228 1.5673 1.6342 2.2741 2.2988 2.3759 2.4160 2.4750 2.4997 2.9140 2.9233 3.0555 3.0626 3.2557 3.2929 3.4213 3.4542 7.8476 8.3268 9.3579 9.7525 10.5587 10.8287 11.5216 11.5434 11.9926 12.1513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1209 0.1170 ( 4092 PWs) bands (ev): -16.1487 -16.1459 -15.1414 -15.1367 -14.5008 -14.4964 -14.0340 -14.0304 -13.7921 -13.7911 -13.5000 -13.4951 -5.7630 -5.7541 -4.5668 -4.5645 -3.1510 -3.1410 -2.7910 -2.7706 -2.2667 -2.2631 -1.4472 -1.3592 -0.6606 -0.5839 -0.3146 -0.2469 0.2139 0.3242 0.6294 0.6753 1.3722 1.4087 1.8950 1.9195 2.1834 2.2009 2.3524 2.3659 2.6331 2.6564 2.8434 2.8697 3.0081 3.0363 3.2680 3.2864 3.4557 3.4903 7.8985 8.2404 9.4460 9.6734 10.6567 10.8646 11.4840 11.5035 11.9518 12.0183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1209-0.4036 ( 4087 PWs) bands (ev): -16.0913 -16.0897 -15.2726 -15.2662 -14.5082 -14.5024 -13.9758 -13.9728 -13.7514 -13.7477 -13.5079 -13.5067 -5.8161 -5.8038 -4.5163 -4.5155 -2.9976 -2.9574 -2.8522 -2.8380 -2.4883 -2.4698 -1.3188 -1.2663 -0.6241 -0.5800 -0.2043 -0.1886 0.2999 0.4126 0.5492 0.5894 1.1390 1.2267 1.8377 1.8948 2.1026 2.1227 2.3121 2.3238 2.7429 2.7664 2.8799 2.9025 3.0392 3.0619 3.3471 3.3513 3.4514 3.4824 7.8863 8.2219 9.5020 9.6892 10.7007 10.8164 11.5791 11.6206 11.9002 11.9789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1209-0.2301 ( 4092 PWs) bands (ev): -16.1146 -16.1125 -15.2342 -15.2258 -14.5027 -14.5018 -13.9499 -13.9488 -13.7558 -13.7497 -13.5562 -13.5497 -5.6992 -5.6869 -4.7293 -4.7177 -3.0481 -3.0245 -2.7774 -2.7483 -2.5535 -2.5220 -1.1613 -1.1027 -0.6558 -0.6112 -0.0310 0.0202 0.3842 0.4215 0.5834 0.6487 1.0612 1.1510 1.5365 1.6122 2.1728 2.1867 2.3526 2.3698 2.7382 2.7613 2.8969 2.9117 2.9866 3.0023 3.3453 3.3559 3.4544 3.4827 7.8279 8.2927 9.4312 9.7678 10.6115 10.8043 11.5994 11.6265 11.9917 12.0470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0564-0.0848 ( 4114 PWs) bands (ev): -16.1164 -16.1137 -15.0783 -15.0703 -14.5072 -14.4995 -14.0896 -14.0880 -13.7843 -13.7732 -13.5878 -13.5734 -5.7704 -5.7557 -4.6754 -4.6654 -3.1963 -3.1708 -2.5347 -2.5154 -2.1452 -2.1246 -1.2847 -1.1279 -0.9057 -0.7707 -0.2848 -0.2259 0.3146 0.3513 0.4663 0.5743 1.1978 1.2266 1.6630 1.7178 2.2765 2.2954 2.3559 2.4157 2.5830 2.6268 2.9005 2.9113 3.0233 3.0334 3.1734 3.2289 3.4889 3.5405 7.8627 8.2552 9.4558 9.8128 10.4383 10.7094 11.5963 11.6158 12.2170 12.3205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0564 0.0887 ( 4113 PWs) bands (ev): -16.1129 -16.1085 -15.0931 -15.0904 -14.4795 -14.4751 -14.0496 -14.0446 -13.8813 -13.8741 -13.5473 -13.5348 -5.7404 -5.7291 -4.6173 -4.6143 -3.2110 -3.1910 -2.4984 -2.4665 -2.2327 -2.2229 -1.5143 -1.4051 -0.6408 -0.5171 -0.3829 -0.3436 0.3179 0.3685 0.4363 0.4717 1.3011 1.3316 1.7880 1.8229 2.1416 2.2463 2.5018 2.5256 2.6668 2.6874 2.7670 2.7849 2.9535 2.9813 3.1880 3.2075 3.5131 3.5756 7.8902 8.2686 9.5295 9.7098 10.5117 10.6128 11.5470 11.5811 12.1296 12.2168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0564-0.4319 ( 4101 PWs) bands (ev): -16.0441 -16.0410 -15.2556 -15.2478 -14.4679 -14.4649 -14.0178 -14.0159 -13.8345 -13.8330 -13.5244 -13.5185 -5.7869 -5.7718 -4.5841 -4.5742 -3.0686 -3.0351 -2.6716 -2.6478 -2.3752 -2.3469 -1.4460 -1.3859 -0.5953 -0.5189 -0.1814 -0.1575 0.2799 0.3535 0.5713 0.6294 1.3708 1.4376 1.6526 1.6826 2.0582 2.0722 2.1481 2.1892 2.5700 2.6181 2.8645 2.8711 3.0329 3.0507 3.3786 3.3794 3.5196 3.5956 7.8577 8.2045 9.5065 9.7302 10.5264 10.6472 11.7406 11.8015 12.0500 12.1112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0564-0.2584 ( 4095 PWs) bands (ev): -16.0488 -16.0476 -15.2431 -15.2315 -14.4859 -14.4839 -14.0604 -14.0578 -13.7354 -13.7308 -13.5686 -13.5622 -5.8169 -5.7985 -4.6387 -4.6329 -3.0075 -2.9786 -2.7646 -2.7374 -2.2673 -2.2365 -1.2361 -1.1769 -0.8248 -0.7295 -0.0546 -0.0292 0.3193 0.3629 0.6459 0.6786 1.2329 1.2854 1.4534 1.5022 1.9933 2.0123 2.3280 2.3685 2.6104 2.6332 2.8785 2.8960 2.9839 3.0126 3.3260 3.3684 3.5677 3.6102 7.8330 8.1875 9.4464 9.8081 10.4566 10.7670 11.7464 11.7648 12.1704 12.2710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2337-0.1131 ( 4122 PWs) bands (ev): -15.9225 -15.9195 -15.0613 -15.0530 -14.6462 -14.6446 -14.1534 -14.1472 -13.8099 -13.7962 -13.6335 -13.6218 -6.0905 -6.0772 -4.3297 -4.3229 -3.1397 -3.1253 -2.4564 -2.4370 -1.8149 -1.8111 -1.3211 -1.0936 -0.9661 -0.8521 -0.4530 -0.4008 0.1407 0.2381 0.3330 0.3432 1.2120 1.2194 1.5524 1.6088 2.0503 2.0547 2.3754 2.4319 2.7435 2.7742 2.8939 2.9014 2.9920 3.0221 3.2810 3.3436 3.6583 3.7278 7.8317 8.1552 9.5353 9.9237 10.3773 10.8146 11.8105 11.8200 12.3815 12.4594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2337 0.0604 ( 4135 PWs) bands (ev): -15.9379 -15.9327 -15.0343 -15.0328 -14.6289 -14.6244 -14.0785 -14.0752 -13.9303 -13.9193 -13.6280 -13.6127 -5.9390 -5.9287 -4.4621 -4.4513 -3.1746 -3.1696 -2.3458 -2.3376 -1.9877 -1.9500 -1.4986 -1.3851 -0.7620 -0.5790 -0.3983 -0.3073 0.0771 0.1738 0.3588 0.3848 1.1822 1.1850 1.5188 1.5755 2.2433 2.3054 2.5496 2.5692 2.6729 2.7034 2.8291 2.8407 2.9861 3.0126 3.1479 3.1872 3.6730 3.7652 7.8367 8.2062 9.6097 9.9472 10.3245 10.6154 11.7453 11.7815 12.2799 12.3713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2337-0.4602 ( 4117 PWs) bands (ev): -15.8726 -15.8682 -15.1797 -15.1737 -14.5996 -14.5981 -14.1179 -14.1139 -13.8624 -13.8588 -13.5928 -13.5818 -5.8756 -5.8630 -4.5662 -4.5497 -3.1018 -3.0831 -2.6439 -2.6258 -1.9517 -1.9158 -1.4632 -1.3969 -0.6200 -0.4728 -0.1576 -0.1141 0.0443 0.1664 0.6582 0.7132 1.1228 1.1566 1.3555 1.4081 1.9953 2.0173 2.3560 2.3711 2.5064 2.6341 2.8832 2.9160 3.0843 3.0943 3.3170 3.3191 3.6566 3.7654 7.8707 8.2200 9.6019 9.9177 10.3282 10.6078 11.9268 12.0504 12.1811 12.2054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2337-0.2867 ( 4104 PWs) bands (ev): -15.8517 -15.8513 -15.2115 -15.1990 -14.6180 -14.6126 -14.1652 -14.1624 -13.7763 -13.7712 -13.5899 -13.5843 -6.0442 -6.0275 -4.4065 -4.4044 -2.9573 -2.9406 -2.8426 -2.8146 -1.8449 -1.8250 -1.2603 -1.1844 -0.7999 -0.6597 -0.2339 -0.2112 0.1964 0.3142 0.5437 0.5550 1.1546 1.1664 1.4947 1.5683 1.7416 1.7695 2.2236 2.2743 2.5593 2.6707 2.9410 2.9777 3.0975 3.1002 3.3649 3.4183 3.6676 3.7399 7.8593 8.1738 9.5240 9.8878 10.3954 10.7967 11.9871 12.0054 12.2569 12.4243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.6527 0.0283 ( 4110 PWs) bands (ev): -15.7207 -15.7185 -15.1488 -15.1459 -14.7653 -14.7618 -14.1134 -14.1077 -13.8791 -13.8705 -13.6249 -13.6200 -6.2420 -6.2354 -4.1465 -4.1423 -3.0798 -3.0693 -2.5966 -2.5848 -1.8275 -1.7812 -1.2134 -1.0553 -0.7717 -0.7004 -0.4825 -0.3806 -0.0400 0.0256 0.5537 0.5697 1.0171 1.0312 1.4421 1.4823 1.8904 1.9033 2.3554 2.3837 2.7604 2.7823 2.9171 2.9276 3.0814 3.0873 3.4424 3.4710 3.7804 3.8217 7.9184 8.1337 9.6453 9.8055 10.5361 10.7507 11.9430 12.0057 12.1874 12.2347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.6527 0.2018 ( 4117 PWs) bands (ev): -15.7433 -15.7386 -15.0984 -15.0978 -14.7725 -14.7716 -14.1005 -14.0967 -13.8838 -13.8795 -13.6620 -13.6565 -6.0933 -6.0877 -4.3335 -4.3197 -3.1229 -3.1205 -2.5338 -2.5164 -1.7962 -1.7588 -1.3194 -1.2237 -0.7714 -0.6754 -0.3222 -0.2744 -0.0731 0.0004 0.5567 0.5686 0.8707 0.8933 1.4606 1.4925 2.1196 2.1578 2.4409 2.4606 2.7668 2.8060 2.9364 2.9637 2.9941 3.0101 3.3009 3.3248 3.7977 3.8520 7.8843 8.1837 9.6383 9.8117 10.5319 10.7373 11.8181 11.8353 12.2083 12.2427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.6527-0.3188 ( 4126 PWs) bands (ev): -15.7123 -15.7077 -15.1115 -15.1079 -14.8239 -14.8179 -14.1358 -14.1334 -13.8354 -13.8313 -13.6467 -13.6382 -5.9814 -5.9765 -4.4999 -4.4791 -3.1105 -3.0989 -2.6580 -2.6431 -1.6780 -1.6540 -1.3639 -1.2984 -0.6518 -0.5482 -0.2824 -0.1865 0.0151 0.0760 0.4550 0.4699 1.0211 1.0630 1.2919 1.3099 1.9955 2.0046 2.4846 2.5006 2.7093 2.7367 3.0084 3.0251 3.0935 3.1014 3.2626 3.2719 3.7530 3.8255 7.9229 8.2178 9.6775 9.8160 10.5525 10.6729 11.8525 11.9055 12.1325 12.1955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.6527-0.1453 ( 4109 PWs) bands (ev): -15.6863 -15.6845 -15.1661 -15.1641 -14.8118 -14.8084 -14.1408 -14.1371 -13.8372 -13.8316 -13.6079 -13.6014 -6.1551 -6.1466 -4.2781 -4.2722 -3.0165 -3.0020 -2.8166 -2.8044 -1.6630 -1.6405 -1.2184 -1.1192 -0.7326 -0.6458 -0.3748 -0.2829 0.0577 0.1056 0.4930 0.5125 1.0949 1.1047 1.3103 1.3709 1.8501 1.8634 2.2513 2.2826 2.7398 2.7760 2.9864 3.0084 3.0907 3.1114 3.4668 3.4753 3.7343 3.7953 7.9518 8.1697 9.6813 9.8047 10.5663 10.6833 11.9954 12.0450 12.1396 12.1755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4754 0.0000 ( 4108 PWs) bands (ev): -15.8216 -15.8214 -15.1766 -15.1690 -14.6417 -14.6405 -14.0615 -14.0589 -13.9332 -13.9316 -13.5885 -13.5830 -6.1140 -6.1133 -4.3135 -4.3133 -3.0814 -3.0790 -2.5108 -2.5098 -2.1731 -2.1001 -1.3561 -1.2322 -0.9106 -0.8901 -0.1550 -0.0029 0.0741 0.0745 0.8509 0.8663 0.9313 0.9447 1.7144 1.7556 1.8910 1.9023 2.4737 2.4760 2.6773 2.6773 2.9417 2.9431 3.0480 3.0482 3.4358 3.4430 3.6189 3.6240 7.9178 8.3315 9.7336 9.8245 10.4801 10.5136 11.7964 11.8066 11.9821 12.0421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4754 0.1735 ( 4111 PWs) bands (ev): -15.8076 -15.8050 -15.1790 -15.1734 -14.6724 -14.6669 -14.1245 -14.1196 -13.8406 -13.8333 -13.6088 -13.6025 -6.0219 -6.0194 -4.4455 -4.4319 -3.0677 -3.0595 -2.6745 -2.6520 -1.9129 -1.8851 -1.3945 -1.2784 -0.8599 -0.8285 -0.2822 -0.2125 0.1577 0.2281 0.5778 0.6021 1.1010 1.1405 1.5945 1.6415 2.1063 2.1166 2.4106 2.4455 2.7442 2.7839 2.9111 2.9422 3.0354 3.0698 3.3528 3.3665 3.6107 3.6151 7.9322 8.3918 9.7418 9.8579 10.4523 10.6205 11.6816 11.7198 11.9571 12.0219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4754-0.3471 ( 4094 PWs) bands (ev): -15.7921 -15.7880 -15.1821 -15.1817 -14.6953 -14.6948 -14.1587 -14.1586 -13.7549 -13.7524 -13.6413 -13.6400 -5.9105 -5.9099 -4.5984 -4.5735 -3.0653 -3.0561 -2.6987 -2.6969 -1.7829 -1.7811 -1.4302 -1.3351 -0.6935 -0.6697 -0.4517 -0.4404 0.2456 0.3313 0.3938 0.3975 1.2470 1.3433 1.4673 1.4695 2.2261 2.2340 2.3958 2.4015 2.8966 2.8991 2.9238 2.9257 3.1077 3.1078 3.1917 3.2012 3.5905 3.5947 7.9471 8.4490 9.7653 9.8841 10.4962 10.6484 11.6131 11.6271 11.9526 11.9527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4754-0.1735 ( 4111 PWs) bands (ev): -15.8076 -15.8050 -15.1790 -15.1734 -14.6724 -14.6669 -14.1245 -14.1196 -13.8406 -13.8333 -13.6088 -13.6025 -6.0219 -6.0194 -4.4455 -4.4319 -3.0677 -3.0595 -2.6745 -2.6520 -1.9129 -1.8851 -1.3945 -1.2784 -0.8599 -0.8285 -0.2822 -0.2125 0.1577 0.2281 0.5778 0.6021 1.1010 1.1405 1.5945 1.6415 2.1063 2.1166 2.4106 2.4455 2.7442 2.7839 2.9111 2.9422 3.0354 3.0698 3.3528 3.3665 3.6107 3.6151 7.9322 8.3918 9.7418 9.8579 10.4523 10.6205 11.6816 11.7198 11.9571 12.0219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2981-0.0283 ( 4113 PWs) bands (ev): -16.0521 -16.0517 -15.1338 -15.1252 -14.5190 -14.5158 -14.0116 -14.0067 -13.9022 -13.8963 -13.5456 -13.5400 -5.8230 -5.8193 -4.6146 -4.6117 -3.1688 -3.1492 -2.5818 -2.5376 -2.3378 -2.3148 -1.4088 -1.2955 -0.9563 -0.9134 0.0000 0.0482 0.1795 0.2599 0.8856 0.9266 1.2559 1.2857 1.7151 1.7875 2.1659 2.1929 2.4449 2.4829 2.6076 2.6326 2.7120 2.7372 3.0742 3.0845 3.3640 3.3687 3.4355 3.4710 7.8534 8.3791 9.5284 9.7524 10.5288 10.7587 11.5924 11.6328 11.9080 11.9820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2981 0.1453 ( 4105 PWs) bands (ev): -16.0272 -16.0252 -15.1626 -15.1565 -14.5636 -14.5548 -14.0738 -14.0727 -13.8003 -13.7941 -13.5327 -13.5263 -5.8626 -5.8582 -4.5492 -4.5467 -3.1299 -3.1112 -2.7173 -2.6833 -2.1448 -2.1325 -1.4635 -1.3593 -0.9157 -0.8475 -0.3148 -0.2411 0.3219 0.4030 0.6892 0.7222 1.4496 1.5319 1.7520 1.7666 2.0601 2.1010 2.3905 2.4181 2.6782 2.6984 2.8832 2.9427 3.0563 3.0660 3.2855 3.2993 3.4466 3.4673 7.9025 8.3892 9.5827 9.7788 10.5891 10.8423 11.5705 11.5838 11.8563 11.8754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2981-0.3754 ( 4100 PWs) bands (ev): -15.9897 -15.9867 -15.2375 -15.2336 -14.5680 -14.5613 -14.0714 -14.0682 -13.7149 -13.7115 -13.5732 -13.5695 -5.8146 -5.8086 -4.6204 -4.6083 -3.0803 -3.0297 -2.8004 -2.7959 -2.1888 -2.1766 -1.3370 -1.2752 -0.7028 -0.6394 -0.3474 -0.3066 0.2940 0.3760 0.4970 0.5407 1.1950 1.3114 1.7744 1.8395 2.1624 2.2019 2.3741 2.3957 2.7884 2.8049 2.9622 2.9746 3.0732 3.0845 3.2470 3.2599 3.4413 3.4543 7.9177 8.4440 9.6293 9.8172 10.6222 10.8173 11.5254 11.5400 11.8328 11.8522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.2981-0.2018 ( 4109 PWs) bands (ev): -16.0190 -16.0160 -15.2024 -15.1965 -14.5323 -14.5320 -14.0245 -14.0203 -13.8029 -13.7933 -13.5817 -13.5751 -5.7699 -5.7663 -4.6895 -4.6768 -3.0937 -3.0637 -2.7598 -2.7245 -2.2996 -2.2879 -1.2601 -1.1766 -0.8066 -0.7818 -0.0788 -0.0330 0.2338 0.2995 0.6626 0.6930 1.0645 1.1405 1.7697 1.8819 2.2132 2.2720 2.3017 2.3178 2.7626 2.7738 2.8989 2.9194 3.0449 3.0501 3.2834 3.2961 3.4637 3.4792 7.8684 8.4288 9.5758 9.7917 10.5412 10.7863 11.5607 11.5754 11.8696 11.9323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1813 0.0848 ( 4104 PWs) bands (ev): -16.0413 -16.0413 -15.1387 -15.1387 -14.5660 -14.5660 -14.0089 -14.0089 -13.8085 -13.8085 -13.5839 -13.5839 -5.7623 -5.7623 -4.7670 -4.7670 -3.1551 -3.1551 -2.6614 -2.6614 -2.2571 -2.2571 -0.9830 -0.9830 -0.7151 -0.7151 -0.0849 -0.0849 0.1752 0.1752 0.5899 0.5899 1.2572 1.2572 1.4899 1.4899 2.1876 2.1876 2.4372 2.4372 2.4872 2.4872 2.9242 2.9242 3.0946 3.0946 3.3562 3.3562 3.6960 3.6960 8.0771 8.0771 9.5191 9.5191 10.7534 10.7534 11.6986 11.6986 11.9888 11.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1813 0.2584 ( 4100 PWs) bands (ev): -16.0209 -16.0189 -15.1299 -15.1280 -14.6763 -14.6697 -13.9904 -13.9878 -13.7844 -13.7816 -13.5485 -13.5447 -5.8918 -5.8872 -4.5580 -4.5508 -3.0540 -3.0488 -2.7076 -2.6896 -2.3657 -2.3576 -1.1891 -1.1428 -0.7250 -0.6591 -0.1251 -0.0384 0.2097 0.2939 0.5227 0.5269 1.0697 1.1417 1.6608 1.7165 2.1944 2.2079 2.3337 2.3432 2.6893 2.7217 2.8526 2.8677 3.1095 3.1207 3.3510 3.3545 3.6292 3.6522 8.0739 8.1447 9.5482 9.5693 10.8096 10.8760 11.6127 11.6772 11.8800 11.9416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1813-0.2622 ( 4088 PWs) bands (ev): -15.9970 -15.9970 -15.1162 -15.1162 -14.7693 -14.7693 -13.9831 -13.9831 -13.7628 -13.7628 -13.5053 -13.5053 -5.9886 -5.9886 -4.3568 -4.3568 -2.8646 -2.8646 -2.8000 -2.8000 -2.4961 -2.4961 -1.3229 -1.3229 -0.6786 -0.6786 -0.0124 -0.0124 0.1916 0.1916 0.4387 0.4387 1.1276 1.1276 1.8836 1.8836 2.1461 2.1461 2.2905 2.2905 2.6398 2.6398 3.0375 3.0375 3.1484 3.1484 3.3351 3.3351 3.5508 3.5508 8.1414 8.1414 9.6016 9.6016 10.9512 10.9512 11.5754 11.5754 11.8274 11.8274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3586 0.0566 ( 4101 PWs) bands (ev): -15.9562 -15.9542 -15.1354 -15.1347 -14.6029 -14.5970 -14.0523 -14.0487 -13.8414 -13.8335 -13.6048 -13.5983 -5.9367 -5.9284 -4.5825 -4.5764 -3.1470 -3.1208 -2.5369 -2.5055 -2.1404 -2.1252 -1.1946 -1.0747 -0.8391 -0.7975 -0.2777 -0.1767 0.2325 0.2990 0.5706 0.6017 1.1317 1.1588 1.4905 1.5767 2.1926 2.2313 2.3922 2.4328 2.5455 2.5677 2.8772 2.8937 3.0803 3.0855 3.3366 3.3551 3.7036 3.7312 7.9812 8.2016 9.5498 9.6457 10.5834 10.7319 11.7592 11.8306 12.0042 12.0425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3586 0.2301 ( 4096 PWs) bands (ev): -15.9536 -15.9496 -15.1132 -15.1112 -14.6552 -14.6504 -14.0318 -14.0315 -13.8300 -13.8283 -13.6083 -13.6031 -5.9025 -5.8988 -4.5554 -4.5473 -3.1291 -3.1036 -2.5184 -2.4929 -2.2412 -2.2339 -1.2592 -1.2069 -0.7888 -0.7474 -0.2202 -0.1338 0.1675 0.2458 0.4952 0.5576 1.0175 1.0587 1.7374 1.8175 2.1271 2.2017 2.4346 2.4397 2.7330 2.7743 2.8988 2.9096 2.9771 2.9943 3.2599 3.2747 3.6752 3.7272 7.9527 8.2723 9.5740 9.6086 10.6759 10.7965 11.6275 11.6502 11.9957 12.0259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3586-0.2905 ( 4101 PWs) bands (ev): -15.9195 -15.9165 -15.1137 -15.1128 -14.7615 -14.7570 -14.0424 -14.0398 -13.7916 -13.7894 -13.5554 -13.5499 -5.9568 -5.9527 -4.4539 -4.4424 -3.0618 -3.0300 -2.6793 -2.6619 -2.2104 -2.1918 -1.3585 -1.3099 -0.7128 -0.6688 -0.1262 -0.0694 0.1378 0.2020 0.4293 0.4464 1.1909 1.2156 1.7139 1.7401 2.0720 2.1219 2.2983 2.3220 2.6920 2.7020 2.9478 2.9762 3.1275 3.1340 3.3117 3.3156 3.6007 3.6545 7.9992 8.2946 9.6040 9.6690 10.7772 10.8155 11.6406 11.6536 11.9132 11.9594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3586-0.1170 ( 4107 PWs) bands (ev): -15.9224 -15.9213 -15.1412 -15.1387 -14.7132 -14.7059 -14.0508 -14.0498 -13.8012 -13.7965 -13.5541 -13.5471 -5.9896 -5.9811 -4.4851 -4.4807 -3.0397 -3.0072 -2.7424 -2.7138 -2.1013 -2.0932 -1.2403 -1.1418 -0.8608 -0.7729 -0.2028 -0.1118 0.2559 0.3198 0.5211 0.5379 1.2567 1.3194 1.4888 1.5051 1.9865 2.0293 2.3110 2.3452 2.6987 2.7203 2.8931 2.9179 3.0546 3.0681 3.4208 3.4266 3.6570 3.6795 8.0258 8.2227 9.6145 9.6680 10.6768 10.7502 11.7895 11.8414 11.9256 11.9574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5359 0.0283 ( 4110 PWs) bands (ev): -15.7207 -15.7185 -15.1488 -15.1459 -14.7653 -14.7618 -14.1134 -14.1077 -13.8791 -13.8705 -13.6249 -13.6200 -6.2420 -6.2354 -4.1465 -4.1423 -3.0798 -3.0693 -2.5966 -2.5848 -1.8275 -1.7812 -1.2134 -1.0553 -0.7717 -0.7004 -0.4825 -0.3806 -0.0400 0.0256 0.5537 0.5697 1.0171 1.0312 1.4421 1.4823 1.8904 1.9033 2.3554 2.3837 2.7604 2.7823 2.9171 2.9276 3.0814 3.0873 3.4424 3.4710 3.7804 3.8217 7.9184 8.1337 9.6453 9.8055 10.5361 10.7507 11.9430 12.0057 12.1874 12.2347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5359 0.2018 ( 4117 PWs) bands (ev): -15.7433 -15.7386 -15.0984 -15.0978 -14.7725 -14.7716 -14.1005 -14.0967 -13.8838 -13.8795 -13.6620 -13.6565 -6.0933 -6.0877 -4.3335 -4.3197 -3.1229 -3.1205 -2.5338 -2.5164 -1.7962 -1.7588 -1.3194 -1.2237 -0.7714 -0.6754 -0.3222 -0.2744 -0.0731 0.0004 0.5567 0.5686 0.8707 0.8933 1.4606 1.4925 2.1196 2.1578 2.4409 2.4606 2.7668 2.8060 2.9364 2.9637 2.9941 3.0101 3.3009 3.3248 3.7977 3.8520 7.8843 8.1837 9.6383 9.8117 10.5319 10.7373 11.8181 11.8353 12.2083 12.2427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5359-0.3188 ( 4126 PWs) bands (ev): -15.7123 -15.7077 -15.1115 -15.1079 -14.8239 -14.8179 -14.1358 -14.1334 -13.8354 -13.8313 -13.6467 -13.6382 -5.9814 -5.9765 -4.4999 -4.4791 -3.1105 -3.0989 -2.6580 -2.6431 -1.6780 -1.6540 -1.3639 -1.2984 -0.6518 -0.5482 -0.2824 -0.1865 0.0151 0.0760 0.4550 0.4699 1.0211 1.0630 1.2919 1.3099 1.9955 2.0046 2.4846 2.5006 2.7093 2.7367 3.0084 3.0251 3.0935 3.1014 3.2626 3.2719 3.7530 3.8255 7.9229 8.2178 9.6775 9.8160 10.5525 10.6729 11.8525 11.9055 12.1325 12.1955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5359-0.1453 ( 4109 PWs) bands (ev): -15.6863 -15.6845 -15.1661 -15.1641 -14.8118 -14.8084 -14.1408 -14.1371 -13.8372 -13.8316 -13.6079 -13.6014 -6.1551 -6.1466 -4.2781 -4.2722 -3.0165 -3.0020 -2.8166 -2.8044 -1.6630 -1.6405 -1.2184 -1.1192 -0.7326 -0.6458 -0.3748 -0.2829 0.0577 0.1056 0.4930 0.5125 1.0949 1.1047 1.3103 1.3709 1.8501 1.8634 2.2513 2.2826 2.7398 2.7760 2.9864 3.0084 3.0907 3.1114 3.4668 3.4753 3.7343 3.7953 7.9518 8.1697 9.6813 9.8047 10.5663 10.6833 11.9954 12.0450 12.1396 12.1755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3506 0.1697 ( 4114 PWs) bands (ev): -15.4953 -15.4953 -15.2316 -15.2316 -14.9016 -14.9016 -14.1145 -14.1145 -13.8940 -13.8940 -13.6279 -13.6279 -6.3790 -6.3790 -3.8581 -3.8581 -2.9903 -2.9903 -2.8638 -2.8638 -1.5610 -1.5610 -0.9643 -0.9643 -0.6427 -0.6427 -0.5527 -0.5527 -0.2567 -0.2567 0.6537 0.6537 0.9011 0.9011 1.3133 1.3133 1.7359 1.7359 2.2648 2.2648 2.8120 2.8120 2.9723 2.9723 3.1231 3.1231 3.5710 3.5710 3.8774 3.8774 7.9604 7.9604 9.7258 9.7258 10.7580 10.7580 12.0888 12.0888 12.3798 12.3798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3506 0.3432 ( 4136 PWs) bands (ev): -15.5237 -15.5229 -15.1767 -15.1726 -14.9199 -14.9141 -14.1291 -14.1235 -13.8789 -13.8741 -13.6588 -13.6572 -6.2274 -6.2223 -4.1361 -4.1285 -3.1180 -3.1027 -2.7484 -2.7297 -1.4377 -1.4270 -1.1042 -1.1006 -0.6338 -0.5228 -0.4920 -0.3406 -0.1994 -0.1563 0.6201 0.6372 0.7242 0.7282 1.2486 1.2564 1.8300 1.8859 2.2664 2.2803 2.8691 2.8884 3.0211 3.0606 3.0809 3.0890 3.4436 3.4540 3.8863 3.9027 7.9364 7.9949 9.7083 9.7713 10.6938 10.7049 12.0390 12.0533 12.3223 12.3936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3506-0.1774 ( 4122 PWs) bands (ev): -15.5438 -15.5438 -15.1260 -15.1260 -14.9289 -14.9289 -14.1399 -14.1399 -13.8597 -13.8597 -13.6881 -13.6881 -6.0299 -6.0299 -4.4455 -4.4455 -3.1452 -3.1452 -2.6600 -2.6600 -1.3498 -1.3498 -1.2508 -1.2508 -0.4775 -0.4775 -0.3250 -0.3250 -0.0026 -0.0026 0.4017 0.4017 0.8733 0.8733 1.0059 1.0059 1.7936 1.7936 2.7403 2.7403 2.7917 2.7917 3.0172 3.0172 3.0424 3.0424 3.2930 3.2930 3.9145 3.9145 7.9736 7.9736 9.7567 9.7567 10.6474 10.6474 12.0265 12.0265 12.2973 12.2973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.2491 ev ! total energy = -225.22279818 Ry Harris-Foulkes estimate = -225.22279818 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -113.06492487 Ry hartree contribution = 84.75795625 Ry xc contribution = -56.97109308 Ry ewald contribution = -139.94473648 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 28 iterations Writing output data file BixBO2x3.save init_run : 13.14s CPU 22.53s WALL ( 1 calls) electrons : 629.98s CPU 638.24s WALL ( 1 calls) Called by init_run: wfcinit : 9.43s CPU 10.90s WALL ( 1 calls) potinit : 0.36s CPU 1.96s WALL ( 1 calls) Called by electrons: c_bands : 559.50s CPU 564.11s WALL ( 28 calls) sum_band : 67.16s CPU 68.49s WALL ( 28 calls) v_of_rho : 0.24s CPU 1.25s WALL ( 29 calls) v_h : 0.02s CPU 0.11s WALL ( 29 calls) v_xc : 0.22s CPU 0.89s WALL ( 29 calls) newd : 1.97s CPU 2.27s WALL ( 29 calls) mix_rho : 0.32s CPU 1.60s WALL ( 28 calls) Called by c_bands: init_us_2 : 0.62s CPU 1.21s WALL ( 4332 calls) cegterg : 545.71s CPU 550.06s WALL ( 2128 calls) Called by sum_band: sum_band:bec : 3.96s CPU 4.54s WALL ( 2128 calls) addusdens : 0.84s CPU 0.91s WALL ( 28 calls) Called by *egterg: h_psi : 298.00s CPU 302.81s WALL ( 6982 calls) s_psi : 20.27s CPU 20.40s WALL ( 6982 calls) g_psi : 0.51s CPU 0.53s WALL ( 4778 calls) cdiaghg : 127.70s CPU 126.79s WALL ( 6906 calls) cegterg:over : 47.60s CPU 46.57s WALL ( 4778 calls) cegterg:upda : 7.74s CPU 9.16s WALL ( 4778 calls) cegterg:last : 4.90s CPU 5.68s WALL ( 2276 calls) Called by h_psi: h_psi:vloc : 241.74s CPU 245.25s WALL ( 6982 calls) h_psi:vnl : 55.87s CPU 56.82s WALL ( 6982 calls) add_vuspsi : 17.23s CPU 19.35s WALL ( 6982 calls) General routines calbec : 52.29s CPU 50.58s WALL ( 9110 calls) fft : 0.95s CPU 2.18s WALL ( 883 calls) ffts : 0.09s CPU 0.09s WALL ( 228 calls) fftw : 272.26s CPU 275.09s WALL ( 1626620 calls) interpolate : 0.28s CPU 0.28s WALL ( 228 calls) Parallel routines fft_scatter : 174.30s CPU 176.96s WALL ( 1627731 calls) PWSCF : 10m55.36s CPU 11m47.66s WALL This run was terminated on: 11:22:52 25Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=