Program PWSCF v.5.1.1 starts on 25Nov2015 at 12:22:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 33 19 5 1536 671 105 Max 34 20 6 1547 688 114 Sum 1629 941 279 74147 32621 5295 bravais-lattice index = 14 lattice parameter (alat) = 8.2192 a.u. unit-cell volume = 749.7767 (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)= 8.219165 celldm(2)= 1.000000 celldm(3)= 1.495380 celldm(4)= 0.218156 celldm(5)= 0.218156 celldm(6)= 0.350308 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.350308 0.936635 0.000000 ) a(3) = ( 0.326226 0.226285 1.441712 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.374007 -0.167574 ) b(2) = ( 0.000000 1.067652 -0.167574 ) b(3) = ( 0.000000 0.000000 0.693620 ) 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 0.1734049), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3468099), wk = 0.0069444 k( 4) = ( 0.0000000 0.1779420 -0.0279290), wk = 0.0138889 k( 5) = ( 0.0000000 0.1779420 0.1454759), wk = 0.0138889 k( 6) = ( 0.0000000 0.1779420 -0.3747389), wk = 0.0138889 k( 7) = ( 0.0000000 0.1779420 -0.2013340), wk = 0.0138889 k( 8) = ( 0.0000000 0.3558840 -0.0558581), wk = 0.0138889 k( 9) = ( 0.0000000 0.3558840 0.1175469), wk = 0.0138889 k( 10) = ( 0.0000000 0.3558840 -0.4026679), wk = 0.0138889 k( 11) = ( 0.0000000 0.3558840 -0.2292630), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5338260 0.0837871), wk = 0.0069444 k( 13) = ( 0.0000000 -0.5338260 0.2571921), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5338260 -0.2630228), wk = 0.0069444 k( 15) = ( 0.1666667 -0.0623344 -0.0279290), wk = 0.0138889 k( 16) = ( 0.1666667 -0.0623344 0.1454759), wk = 0.0138889 k( 17) = ( 0.1666667 -0.0623344 -0.3747389), wk = 0.0138889 k( 18) = ( 0.1666667 -0.0623344 -0.2013340), wk = 0.0138889 k( 19) = ( 0.1666667 0.1156076 -0.0558581), wk = 0.0138889 k( 20) = ( 0.1666667 0.1156076 0.1175469), wk = 0.0138889 k( 21) = ( 0.1666667 0.1156076 -0.4026679), wk = 0.0138889 k( 22) = ( 0.1666667 0.1156076 -0.2292630), wk = 0.0138889 k( 23) = ( 0.1666667 0.2935496 -0.0837871), wk = 0.0138889 k( 24) = ( 0.1666667 0.2935496 0.0896178), wk = 0.0138889 k( 25) = ( 0.1666667 0.2935496 -0.4305970), wk = 0.0138889 k( 26) = ( 0.1666667 0.2935496 -0.2571921), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5961605 0.0558581), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5961605 0.2292630), wk = 0.0138889 k( 29) = ( 0.1666667 -0.5961605 -0.2909518), wk = 0.0138889 k( 30) = ( 0.1666667 -0.5961605 -0.1175469), wk = 0.0138889 k( 31) = ( 0.1666667 -0.4182185 0.0279290), wk = 0.0138889 k( 32) = ( 0.1666667 -0.4182185 0.2013340), wk = 0.0138889 k( 33) = ( 0.1666667 -0.4182185 -0.3188808), wk = 0.0138889 k( 34) = ( 0.1666667 -0.4182185 -0.1454759), wk = 0.0138889 k( 35) = ( 0.1666667 -0.2402765 -0.0000000), wk = 0.0138889 k( 36) = ( 0.1666667 -0.2402765 0.1734049), wk = 0.0138889 k( 37) = ( 0.1666667 -0.2402765 -0.3468099), wk = 0.0138889 k( 38) = ( 0.1666667 -0.2402765 -0.1734049), wk = 0.0138889 k( 39) = ( 0.3333333 -0.1246689 -0.0558581), wk = 0.0138889 k( 40) = ( 0.3333333 -0.1246689 0.1175469), wk = 0.0138889 k( 41) = ( 0.3333333 -0.1246689 -0.4026679), wk = 0.0138889 k( 42) = ( 0.3333333 -0.1246689 -0.2292630), wk = 0.0138889 k( 43) = ( 0.3333333 0.0532731 -0.0837871), wk = 0.0138889 k( 44) = ( 0.3333333 0.0532731 0.0896178), wk = 0.0138889 k( 45) = ( 0.3333333 0.0532731 -0.4305970), wk = 0.0138889 k( 46) = ( 0.3333333 0.0532731 -0.2571921), wk = 0.0138889 k( 47) = ( 0.3333333 0.2312151 -0.1117162), wk = 0.0138889 k( 48) = ( 0.3333333 0.2312151 0.0616888), wk = 0.0138889 k( 49) = ( 0.3333333 0.2312151 -0.4585260), wk = 0.0138889 k( 50) = ( 0.3333333 0.2312151 -0.2851211), wk = 0.0138889 k( 51) = ( 0.3333333 -0.6584949 0.0279290), wk = 0.0138889 k( 52) = ( 0.3333333 -0.6584949 0.2013340), wk = 0.0138889 k( 53) = ( 0.3333333 -0.6584949 -0.3188808), wk = 0.0138889 k( 54) = ( 0.3333333 -0.6584949 -0.1454759), wk = 0.0138889 k( 55) = ( 0.3333333 -0.4805529 0.0000000), wk = 0.0138889 k( 56) = ( 0.3333333 -0.4805529 0.1734049), wk = 0.0138889 k( 57) = ( 0.3333333 -0.4805529 -0.3468099), wk = 0.0138889 k( 58) = ( 0.3333333 -0.4805529 -0.1734049), wk = 0.0138889 k( 59) = ( 0.3333333 -0.3026109 -0.0279290), wk = 0.0138889 k( 60) = ( 0.3333333 -0.3026109 0.1454759), wk = 0.0138889 k( 61) = ( 0.3333333 -0.3026109 -0.3747389), wk = 0.0138889 k( 62) = ( 0.3333333 -0.3026109 -0.2013340), wk = 0.0138889 k( 63) = ( -0.5000000 0.1870033 0.0837871), wk = 0.0069444 k( 64) = ( -0.5000000 0.1870033 0.2571921), wk = 0.0138889 k( 65) = ( -0.5000000 0.1870033 -0.2630228), wk = 0.0069444 k( 66) = ( -0.5000000 0.3649454 0.0558581), wk = 0.0138889 k( 67) = ( -0.5000000 0.3649454 0.2292630), wk = 0.0138889 k( 68) = ( -0.5000000 0.3649454 -0.2909518), wk = 0.0138889 k( 69) = ( -0.5000000 0.3649454 -0.1175469), wk = 0.0138889 k( 70) = ( -0.5000000 0.5428874 0.0279290), wk = 0.0138889 k( 71) = ( -0.5000000 0.5428874 0.2013340), wk = 0.0138889 k( 72) = ( -0.5000000 0.5428874 -0.3188808), wk = 0.0138889 k( 73) = ( -0.5000000 0.5428874 -0.1454759), wk = 0.0138889 k( 74) = ( -0.5000000 -0.3468227 0.1675742), wk = 0.0069444 k( 75) = ( -0.5000000 -0.3468227 0.3409792), wk = 0.0138889 k( 76) = ( -0.5000000 -0.3468227 -0.1792356), 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: 74147 G-vectors FFT dimensions: ( 48, 48, 72) Smooth grid: 32621 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 184, 60) NL pseudopotentials 0.20 Mb ( 92, 142) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1537) G-vector shells 0.01 Mb ( 1443) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.67 Mb ( 184, 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 65.5 secs per-process dynamical memory: 37.6 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 95.6 secs total energy = -224.91814122 Ry Harris-Foulkes estimate = -225.85919247 Ry estimated scf accuracy < 2.32548770 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.65E-03, avg # of iterations = 2.0 total cpu time spent up to now is 113.5 secs total energy = -224.95682923 Ry Harris-Foulkes estimate = -225.13801184 Ry estimated scf accuracy < 0.38242403 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.65E-04, avg # of iterations = 3.1 total cpu time spent up to now is 148.9 secs total energy = -225.19507518 Ry Harris-Foulkes estimate = -225.28606526 Ry estimated scf accuracy < 0.25013703 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.00E-04, avg # of iterations = 1.0 total cpu time spent up to now is 164.1 secs total energy = -225.17396385 Ry Harris-Foulkes estimate = -225.21132084 Ry estimated scf accuracy < 0.07153559 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 3.0 total cpu time spent up to now is 199.2 secs total energy = -225.23574154 Ry Harris-Foulkes estimate = -225.25609192 Ry estimated scf accuracy < 0.11446456 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 1.0 negative rho (up, down): 1.067E-05 0.000E+00 total cpu time spent up to now is 218.0 secs total energy = -225.20325148 Ry Harris-Foulkes estimate = -225.23672725 Ry estimated scf accuracy < 0.07106806 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 3.3 negative rho (up, down): 9.877E-06 0.000E+00 total cpu time spent up to now is 242.2 secs total energy = -225.21775682 Ry Harris-Foulkes estimate = -225.21775459 Ry estimated scf accuracy < 0.00131282 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.63E-06, avg # of iterations = 4.0 negative rho (up, down): 1.256E-05 0.000E+00 total cpu time spent up to now is 282.9 secs total energy = -225.22266385 Ry Harris-Foulkes estimate = -225.22289818 Ry estimated scf accuracy < 0.00158030 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.63E-06, avg # of iterations = 1.0 negative rho (up, down): 5.328E-05 0.000E+00 total cpu time spent up to now is 302.0 secs total energy = -225.22248108 Ry Harris-Foulkes estimate = -225.22268044 Ry estimated scf accuracy < 0.00115013 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 4.0 negative rho (up, down): 5.182E-05 0.000E+00 total cpu time spent up to now is 341.5 secs total energy = -225.22496241 Ry Harris-Foulkes estimate = -225.22519647 Ry estimated scf accuracy < 0.00903414 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 1.0 negative rho (up, down): 8.427E-05 0.000E+00 total cpu time spent up to now is 360.3 secs total energy = -225.22432590 Ry Harris-Foulkes estimate = -225.22497720 Ry estimated scf accuracy < 0.00871975 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 1.4 negative rho (up, down): 8.683E-05 0.000E+00 total cpu time spent up to now is 379.4 secs total energy = -225.22464396 Ry Harris-Foulkes estimate = -225.22438449 Ry estimated scf accuracy < 0.00724582 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 1.0 negative rho (up, down): 8.936E-05 0.000E+00 total cpu time spent up to now is 397.3 secs total energy = -225.22467143 Ry Harris-Foulkes estimate = -225.22465917 Ry estimated scf accuracy < 0.00780894 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 1.0 negative rho (up, down): 8.961E-05 0.000E+00 total cpu time spent up to now is 416.3 secs total energy = -225.22452605 Ry Harris-Foulkes estimate = -225.22467730 Ry estimated scf accuracy < 0.00771717 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 1.0 negative rho (up, down): 8.871E-05 0.000E+00 total cpu time spent up to now is 431.9 secs total energy = -225.22436925 Ry Harris-Foulkes estimate = -225.22452977 Ry estimated scf accuracy < 0.00731634 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 1.0 negative rho (up, down): 9.524E-05 0.000E+00 total cpu time spent up to now is 448.6 secs total energy = -225.22013546 Ry Harris-Foulkes estimate = -225.22437189 Ry estimated scf accuracy < 0.00690090 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 4.0 negative rho (up, down): 8.037E-05 0.000E+00 total cpu time spent up to now is 488.2 secs total energy = -225.22223633 Ry Harris-Foulkes estimate = -225.22297096 Ry estimated scf accuracy < 0.00178653 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 1.1 negative rho (up, down): 8.264E-05 0.000E+00 total cpu time spent up to now is 503.5 secs total energy = -225.22191811 Ry Harris-Foulkes estimate = -225.22230464 Ry estimated scf accuracy < 0.00052661 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 3.2 negative rho (up, down): 8.131E-05 0.000E+00 total cpu time spent up to now is 534.8 secs total energy = -225.22240904 Ry Harris-Foulkes estimate = -225.22269069 Ry estimated scf accuracy < 0.00093121 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 1.1 negative rho (up, down): 7.804E-05 0.000E+00 total cpu time spent up to now is 550.1 secs total energy = -225.22233716 Ry Harris-Foulkes estimate = -225.22243243 Ry estimated scf accuracy < 0.00039775 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.96E-07, avg # of iterations = 3.0 negative rho (up, down): 7.696E-05 0.000E+00 total cpu time spent up to now is 571.0 secs total energy = -225.22236975 Ry Harris-Foulkes estimate = -225.22239891 Ry estimated scf accuracy < 0.00006122 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 3.5 negative rho (up, down): 7.592E-05 0.000E+00 total cpu time spent up to now is 595.9 secs total energy = -225.22238582 Ry Harris-Foulkes estimate = -225.22238705 Ry estimated scf accuracy < 0.00000282 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.65E-09, avg # of iterations = 3.7 negative rho (up, down): 7.596E-05 0.000E+00 total cpu time spent up to now is 629.1 secs total energy = -225.22238678 Ry Harris-Foulkes estimate = -225.22238987 Ry estimated scf accuracy < 0.00000462 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.65E-09, avg # of iterations = 3.0 negative rho (up, down): 7.556E-05 0.000E+00 total cpu time spent up to now is 659.5 secs total energy = -225.22238790 Ry Harris-Foulkes estimate = -225.22238891 Ry estimated scf accuracy < 0.00000160 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.19E-09, avg # of iterations = 3.9 negative rho (up, down): 7.561E-05 0.000E+00 total cpu time spent up to now is 688.3 secs total energy = -225.22238844 Ry Harris-Foulkes estimate = -225.22238853 Ry estimated scf accuracy < 0.00000039 Ry iteration # 26 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.82E-10, avg # of iterations = 2.7 negative rho (up, down): 7.558E-05 0.000E+00 total cpu time spent up to now is 707.0 secs total energy = -225.22238840 Ry Harris-Foulkes estimate = -225.22238846 Ry estimated scf accuracy < 0.00000023 Ry iteration # 27 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.59E-10, avg # of iterations = 2.8 negative rho (up, down): 7.555E-05 0.000E+00 total cpu time spent up to now is 727.5 secs total energy = -225.22238842 Ry Harris-Foulkes estimate = -225.22238843 Ry estimated scf accuracy < 0.00000004 Ry iteration # 28 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.78E-11, avg # of iterations = 2.9 negative rho (up, down): 7.548E-05 0.000E+00 total cpu time spent up to now is 747.2 secs total energy = -225.22238842 Ry Harris-Foulkes estimate = -225.22238842 Ry estimated scf accuracy < 0.00000001 Ry iteration # 29 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-11, avg # of iterations = 2.9 negative rho (up, down): 7.542E-05 0.000E+00 total cpu time spent up to now is 770.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4059 PWs) bands (ev): -16.3775 -16.3775 -15.0018 -15.0018 -14.3783 -14.3783 -13.7892 -13.7892 -13.7047 -13.7047 -13.3204 -13.3204 -5.2488 -5.2488 -4.5255 -4.5255 -3.4680 -3.4680 -2.7677 -2.7677 -2.7154 -2.7154 -1.1690 -1.1690 -0.2669 -0.2669 0.0910 0.0910 0.3209 0.3209 1.1626 1.1626 1.4989 1.4989 1.9101 1.9101 2.2212 2.2212 2.3237 2.3237 2.4362 2.4362 2.8029 2.8029 2.9699 2.9699 3.1947 3.1947 3.3444 3.3444 8.2296 8.2296 9.9284 9.9284 10.4997 10.4997 10.9150 10.9150 12.2198 12.2198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1734 ( 4060 PWs) bands (ev): -16.3257 -16.3228 -15.2270 -15.2181 -14.1704 -14.1622 -13.8112 -13.8092 -13.6629 -13.6594 -13.3820 -13.3770 -5.2086 -5.2020 -4.6979 -4.6970 -3.2871 -3.2691 -2.9285 -2.8939 -2.5880 -2.5510 -1.0961 -1.0499 -0.3706 -0.3263 -0.0295 0.1380 0.3766 0.4964 0.6635 0.8499 1.3180 1.4611 1.6701 1.6974 2.2996 2.3021 2.5048 2.5064 2.6603 2.6721 2.8984 2.9416 2.9930 2.9979 3.1560 3.1623 3.4461 3.4498 7.9266 7.9796 9.6977 9.8487 10.4009 10.7218 11.0959 11.1219 12.1551 12.3025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.3468 ( 4046 PWs) bands (ev): -16.2586 -16.2586 -15.4000 -15.4000 -14.0019 -14.0019 -13.8322 -13.8322 -13.5375 -13.5375 -13.5257 -13.5257 -5.1267 -5.1267 -4.8781 -4.8781 -3.1064 -3.1064 -2.9769 -2.9769 -2.4992 -2.4992 -0.9879 -0.9879 -0.3586 -0.3586 -0.1037 -0.1037 0.4931 0.4931 0.6121 0.6121 1.2518 1.2518 1.5492 1.5492 2.3261 2.3261 2.4980 2.4980 2.7233 2.7233 2.9699 2.9699 3.1318 3.1318 3.3198 3.3198 3.5345 3.5345 7.6597 7.6597 9.6459 9.6459 10.5689 10.5689 11.4326 11.4326 12.1259 12.1259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1779-0.0279 ( 4073 PWs) bands (ev): -16.2982 -16.2972 -15.0064 -15.0001 -14.3743 -14.3693 -13.8583 -13.8560 -13.7207 -13.7175 -13.3685 -13.3614 -5.3084 -5.3032 -4.6702 -4.6634 -3.3524 -3.3406 -2.7432 -2.7266 -2.4791 -2.4602 -1.3168 -1.2327 -0.4439 -0.3987 -0.0318 0.0477 0.3424 0.3704 1.0857 1.1327 1.5069 1.5902 1.7099 1.7667 2.3273 2.3480 2.4094 2.4407 2.5844 2.6133 2.8001 2.8174 2.9941 3.0029 3.1661 3.1692 3.3651 3.3683 7.9842 8.3950 9.6251 9.9358 10.4648 10.6463 11.1858 11.2384 12.1397 12.2703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1779 0.1455 ( 4065 PWs) bands (ev): -16.2623 -16.2591 -15.1585 -15.1514 -14.2142 -14.2066 -13.8970 -13.8951 -13.7187 -13.7164 -13.3704 -13.3680 -5.3592 -5.3478 -4.6335 -4.6316 -3.2771 -3.2544 -2.8393 -2.8048 -2.4108 -2.3908 -1.2932 -1.2332 -0.3869 -0.3450 -0.1187 -0.0234 0.3043 0.4273 0.7693 0.8974 1.4890 1.5384 1.7881 1.8048 2.2096 2.2168 2.4844 2.5000 2.6597 2.6671 2.9338 2.9428 3.0349 3.0717 3.1530 3.1703 3.4520 3.4543 7.8946 8.2013 9.6596 9.8231 10.5050 10.6364 11.2895 11.3073 12.1105 12.1718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1779-0.3747 ( 4056 PWs) bands (ev): -16.1896 -16.1882 -15.3480 -15.3439 -14.1115 -14.1062 -13.8726 -13.8704 -13.6322 -13.6254 -13.4560 -13.4523 -5.3446 -5.3305 -4.7511 -4.7494 -3.0621 -3.0366 -2.9016 -2.8706 -2.4721 -2.4497 -1.1486 -1.1065 -0.4874 -0.4314 -0.1304 -0.0282 0.4863 0.5365 0.7001 0.7148 1.2420 1.3086 1.6471 1.7152 2.2765 2.2818 2.4602 2.4720 2.6670 2.6752 2.9492 2.9616 3.1003 3.1208 3.3508 3.3722 3.5057 3.5123 7.6956 7.9773 9.5869 9.7739 10.5848 10.6464 11.5212 11.5502 12.0596 12.0986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1779-0.2013 ( 4070 PWs) bands (ev): -16.2372 -16.2347 -15.2282 -15.2183 -14.2275 -14.2226 -13.8451 -13.8440 -13.6337 -13.6269 -13.4488 -13.4398 -5.2838 -5.2761 -4.8013 -4.7933 -3.1486 -3.1352 -2.8304 -2.8038 -2.5245 -2.4831 -1.1636 -1.0798 -0.5287 -0.4820 -0.0464 0.0678 0.4698 0.5270 0.7997 0.8369 1.2807 1.3561 1.8005 1.8700 2.2109 2.2261 2.4253 2.4294 2.7046 2.7080 2.9115 2.9497 2.9994 3.0058 3.2545 3.2809 3.4362 3.4385 7.7945 8.1537 9.5694 9.8861 10.5201 10.7513 11.3483 11.3523 12.1147 12.2571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3559-0.0559 ( 4092 PWs) bands (ev): -16.1047 -16.1032 -15.0297 -15.0213 -14.4343 -14.4286 -13.9459 -13.9421 -13.7328 -13.7295 -13.4607 -13.4520 -5.5592 -5.5519 -4.7134 -4.7048 -3.1343 -3.1107 -2.6560 -2.6464 -2.2865 -2.2602 -1.1980 -1.1233 -0.6048 -0.5734 -0.0549 0.0105 0.2859 0.3569 0.7660 0.8233 1.4355 1.4860 1.6460 1.7104 2.3327 2.3577 2.4286 2.4678 2.5273 2.5523 2.9870 2.9960 3.1165 3.1225 3.3259 3.3625 3.4909 3.5257 7.9216 8.4000 9.4339 9.8246 10.6485 10.9291 11.5541 11.5794 12.0281 12.1909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3559 0.1175 ( 4071 PWs) bands (ev): -16.0860 -16.0832 -15.0678 -15.0630 -14.4361 -14.4318 -13.9652 -13.9616 -13.7186 -13.7176 -13.4251 -13.4201 -5.6921 -5.6831 -4.4904 -4.4880 -3.0821 -3.0719 -2.7287 -2.7079 -2.1928 -2.1894 -1.3778 -1.2897 -0.6034 -0.5252 -0.2445 -0.1758 0.2769 0.3895 0.6957 0.7437 1.4343 1.4711 1.9629 1.9862 2.2508 2.2696 2.4078 2.4234 2.6942 2.7171 2.9118 2.9362 3.0728 3.1013 3.3306 3.3493 3.5270 3.5618 7.9736 8.3147 9.5226 9.7517 10.7461 10.9572 11.5221 11.5445 11.9899 12.0571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3559-0.4027 ( 4061 PWs) bands (ev): -16.0285 -16.0269 -15.2001 -15.1937 -14.4433 -14.4375 -13.9078 -13.9048 -13.6761 -13.6724 -13.4327 -13.4316 -5.7454 -5.7330 -4.4410 -4.4401 -2.9286 -2.8869 -2.7895 -2.7755 -2.4166 -2.3976 -1.2469 -1.1933 -0.5591 -0.5121 -0.1401 -0.1223 0.3588 0.4713 0.6172 0.6598 1.2031 1.2887 1.9050 1.9607 2.1611 2.1823 2.3770 2.3886 2.8023 2.8264 2.9445 2.9700 3.0993 3.1238 3.4148 3.4193 3.5242 3.5545 7.9655 8.2963 9.5804 9.7655 10.7933 10.9066 11.6167 11.6627 11.9288 12.0108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3559-0.2293 ( 4074 PWs) bands (ev): -16.0523 -16.0502 -15.1593 -15.1508 -14.4406 -14.4399 -13.8820 -13.8811 -13.6810 -13.6748 -13.4795 -13.4730 -5.6291 -5.6167 -4.6528 -4.6410 -2.9822 -2.9591 -2.7082 -2.6795 -2.4888 -2.4572 -1.0882 -1.0287 -0.5863 -0.5429 0.0309 0.0848 0.4481 0.4863 0.6550 0.7187 1.1268 1.2153 1.6058 1.6792 2.2259 2.2400 2.4176 2.4340 2.7949 2.8187 2.9593 2.9733 3.0491 3.0628 3.4163 3.4264 3.5280 3.5569 7.9055 8.3656 9.5093 9.8390 10.7036 10.9038 11.6323 11.6578 12.0193 12.0830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5338 0.0838 ( 4084 PWs) bands (ev): -15.9772 -15.9772 -15.0624 -15.0624 -14.5049 -14.5049 -13.9402 -13.9402 -13.7359 -13.7359 -13.5084 -13.5084 -5.6942 -5.6942 -4.6913 -4.6913 -3.0950 -3.0950 -2.5967 -2.5967 -2.1839 -2.1839 -0.9067 -0.9067 -0.6590 -0.6590 -0.0176 -0.0176 0.2395 0.2395 0.6656 0.6656 1.3160 1.3160 1.5714 1.5714 2.2513 2.2513 2.4809 2.4809 2.5516 2.5516 2.9918 2.9918 3.1571 3.1571 3.4269 3.4269 3.7718 3.7718 8.1521 8.1521 9.5979 9.5979 10.8483 10.8483 11.7361 11.7361 12.0213 12.0213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5338 0.2572 ( 4081 PWs) bands (ev): -15.9564 -15.9545 -15.0540 -15.0521 -14.6144 -14.6078 -13.9227 -13.9201 -13.7113 -13.7084 -13.4734 -13.4696 -5.8232 -5.8187 -4.4838 -4.4764 -2.9910 -2.9857 -2.6439 -2.6252 -2.2916 -2.2839 -1.1166 -1.0689 -0.6635 -0.5980 -0.0582 0.0311 0.2674 0.3535 0.5949 0.6008 1.1304 1.2009 1.7338 1.7876 2.2614 2.2747 2.3967 2.4060 2.7460 2.7791 2.9129 2.9275 3.1789 3.1912 3.4218 3.4255 3.6991 3.7231 8.1539 8.2221 9.6317 9.6502 10.9052 10.9694 11.6530 11.7187 11.9091 11.9726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5338-0.2630 ( 4080 PWs) bands (ev): -15.9322 -15.9322 -15.0407 -15.0407 -14.7069 -14.7069 -13.9158 -13.9158 -13.6892 -13.6892 -13.4305 -13.4305 -5.9200 -5.9200 -4.2839 -4.2839 -2.7970 -2.7970 -2.7359 -2.7359 -2.4223 -2.4223 -1.2529 -1.2529 -0.6124 -0.6124 0.0557 0.0557 0.2453 0.2453 0.5066 0.5066 1.1904 1.1904 1.9507 1.9507 2.2100 2.2100 2.3640 2.3640 2.6940 2.6940 3.0992 3.0992 3.2243 3.2243 3.4055 3.4055 3.6157 3.6157 8.2235 8.2235 9.6872 9.6872 11.0470 11.0470 11.6187 11.6187 11.8546 11.8546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0623-0.0279 ( 4073 PWs) bands (ev): -16.2982 -16.2972 -15.0064 -15.0001 -14.3743 -14.3693 -13.8583 -13.8560 -13.7207 -13.7175 -13.3685 -13.3614 -5.3084 -5.3032 -4.6702 -4.6634 -3.3524 -3.3406 -2.7432 -2.7266 -2.4791 -2.4602 -1.3168 -1.2327 -0.4439 -0.3987 -0.0318 0.0477 0.3424 0.3704 1.0857 1.1327 1.5069 1.5902 1.7099 1.7667 2.3273 2.3480 2.4094 2.4407 2.5844 2.6133 2.8001 2.8174 2.9941 3.0029 3.1661 3.1692 3.3651 3.3683 7.9842 8.3950 9.6251 9.9358 10.4648 10.6463 11.1858 11.2384 12.1397 12.2703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0623 0.1455 ( 4065 PWs) bands (ev): -16.2623 -16.2591 -15.1585 -15.1514 -14.2142 -14.2066 -13.8970 -13.8951 -13.7187 -13.7164 -13.3704 -13.3680 -5.3592 -5.3478 -4.6335 -4.6316 -3.2771 -3.2544 -2.8393 -2.8048 -2.4108 -2.3908 -1.2932 -1.2332 -0.3869 -0.3450 -0.1187 -0.0234 0.3043 0.4273 0.7693 0.8974 1.4890 1.5384 1.7881 1.8048 2.2096 2.2168 2.4844 2.5000 2.6597 2.6671 2.9338 2.9428 3.0349 3.0717 3.1530 3.1703 3.4520 3.4543 7.8946 8.2013 9.6596 9.8231 10.5050 10.6364 11.2895 11.3073 12.1105 12.1718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0623-0.3747 ( 4056 PWs) bands (ev): -16.1896 -16.1882 -15.3480 -15.3439 -14.1115 -14.1062 -13.8726 -13.8704 -13.6322 -13.6254 -13.4560 -13.4523 -5.3446 -5.3305 -4.7511 -4.7494 -3.0621 -3.0366 -2.9016 -2.8706 -2.4721 -2.4497 -1.1486 -1.1065 -0.4874 -0.4314 -0.1304 -0.0282 0.4863 0.5365 0.7001 0.7148 1.2420 1.3086 1.6471 1.7152 2.2765 2.2818 2.4602 2.4720 2.6670 2.6752 2.9492 2.9616 3.1003 3.1208 3.3508 3.3722 3.5057 3.5123 7.6956 7.9773 9.5869 9.7739 10.5848 10.6464 11.5212 11.5502 12.0596 12.0986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0623-0.2013 ( 4070 PWs) bands (ev): -16.2372 -16.2347 -15.2282 -15.2183 -14.2275 -14.2226 -13.8451 -13.8440 -13.6337 -13.6269 -13.4488 -13.4398 -5.2838 -5.2761 -4.8013 -4.7933 -3.1486 -3.1352 -2.8304 -2.8038 -2.5245 -2.4831 -1.1636 -1.0798 -0.5287 -0.4820 -0.0464 0.0678 0.4698 0.5270 0.7997 0.8369 1.2807 1.3561 1.8005 1.8700 2.2109 2.2261 2.4253 2.4294 2.7046 2.7080 2.9115 2.9497 2.9994 3.0058 3.2545 3.2809 3.4362 3.4385 7.7945 8.1537 9.5694 9.8861 10.5201 10.7513 11.3483 11.3523 12.1147 12.2571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1156-0.0559 ( 4084 PWs) bands (ev): -16.2427 -16.2405 -14.9948 -14.9875 -14.3662 -14.3576 -13.9388 -13.9380 -13.7022 -13.6926 -13.4252 -13.4116 -5.3739 -5.3587 -4.7391 -4.7302 -3.2654 -3.2585 -2.6220 -2.6020 -2.2637 -2.2515 -1.3049 -1.1548 -0.6637 -0.5430 -0.0601 0.0126 0.3116 0.3162 0.8991 1.0020 1.2748 1.3536 1.7352 1.8182 2.3298 2.3540 2.4865 2.4948 2.6345 2.6661 2.9011 2.9603 3.0427 3.0620 3.1450 3.1526 3.3390 3.3466 8.0076 8.3249 9.6569 10.0340 10.2922 10.5800 11.3050 11.3560 12.2378 12.4206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1156 0.1175 ( 4071 PWs) bands (ev): -16.2216 -16.2176 -15.0971 -15.0919 -14.2158 -14.2051 -13.9294 -13.9288 -13.8132 -13.8048 -13.3910 -13.3817 -5.3726 -5.3576 -4.6890 -4.6874 -3.2602 -3.2345 -2.6559 -2.6079 -2.3039 -2.2896 -1.4330 -1.3503 -0.4625 -0.3740 -0.0075 0.0448 0.3283 0.3920 0.5658 0.7130 1.4452 1.5622 1.7558 1.9319 2.1943 2.2071 2.5019 2.5046 2.6430 2.6464 2.9298 2.9434 2.9862 2.9917 3.1890 3.2272 3.4422 3.4526 7.9562 8.2890 9.7365 9.9382 10.3589 10.4044 11.3713 11.4038 12.1895 12.2388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1156-0.4027 ( 4062 PWs) bands (ev): -16.1413 -16.1388 -15.3114 -15.3039 -14.0931 -14.0915 -13.9317 -13.9291 -13.7409 -13.7373 -13.4270 -13.4243 -5.4143 -5.3955 -4.7287 -4.7225 -3.0383 -3.0080 -2.6759 -2.6626 -2.4998 -2.4621 -1.3282 -1.2889 -0.5481 -0.4273 -0.0484 0.0598 0.3699 0.4399 0.7740 0.8427 1.4473 1.4970 1.8151 1.8553 2.0432 2.0440 2.3767 2.4070 2.4638 2.4697 2.9167 2.9195 3.0578 3.0820 3.4445 3.4916 3.5067 3.5200 7.7423 8.0566 9.5486 9.8917 10.4560 10.5957 11.5999 11.6559 12.1472 12.2143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1156-0.2293 ( 4078 PWs) bands (ev): -16.1701 -16.1682 -15.2346 -15.2226 -14.2122 -14.2092 -13.9461 -13.9437 -13.5767 -13.5702 -13.5130 -13.5034 -5.4167 -5.3979 -4.7700 -4.7667 -3.0395 -3.0283 -2.7436 -2.7097 -2.3875 -2.3389 -1.1580 -1.0680 -0.7837 -0.6797 0.0346 0.0808 0.3556 0.3989 0.8735 0.8885 1.4973 1.5279 1.6428 1.7120 2.0568 2.0716 2.4317 2.4647 2.6150 2.6478 2.8926 2.9132 3.0207 3.0594 3.2617 3.3122 3.5163 3.5284 7.8222 8.0932 9.4840 9.9591 10.3692 10.8230 11.4806 11.4844 12.2517 12.4588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2935-0.0838 ( 4077 PWs) bands (ev): -16.0563 -16.0536 -15.0005 -14.9924 -14.4441 -14.4364 -14.0221 -14.0206 -13.7107 -13.6996 -13.5116 -13.4970 -5.7002 -5.6854 -4.5963 -4.5863 -3.1314 -3.1057 -2.4670 -2.4476 -2.0719 -2.0508 -1.2125 -1.0552 -0.8394 -0.7067 -0.2244 -0.1635 0.3887 0.4280 0.5268 0.6337 1.2658 1.2944 1.7355 1.7895 2.3294 2.3484 2.4150 2.4741 2.6376 2.6825 2.9622 2.9713 3.0889 3.1011 3.2438 3.2983 3.5568 3.6090 7.9365 8.3291 9.5310 9.8878 10.5255 10.8078 11.6218 11.6424 12.2427 12.3533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2935 0.0896 ( 4083 PWs) bands (ev): -16.0522 -16.0479 -15.0183 -15.0155 -14.4133 -14.4088 -13.9829 -13.9780 -13.8061 -13.7989 -13.4725 -13.4598 -5.6698 -5.6584 -4.5374 -4.5344 -3.1444 -3.1240 -2.4326 -2.4005 -2.1595 -2.1493 -1.4471 -1.3381 -0.5763 -0.4566 -0.3174 -0.2797 0.3847 0.4370 0.5147 0.5391 1.3652 1.3941 1.8577 1.8947 2.2022 2.3058 2.5544 2.5804 2.7266 2.7461 2.8340 2.8529 3.0212 3.0480 3.2473 3.2671 3.5839 3.6466 7.9635 8.3413 9.6011 9.7859 10.5963 10.7091 11.5802 11.6192 12.1603 12.2466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2935-0.4306 ( 4078 PWs) bands (ev): -15.9832 -15.9802 -15.1839 -15.1760 -14.3993 -14.3964 -13.9519 -13.9503 -13.7566 -13.7554 -13.4506 -13.4444 -5.7146 -5.6993 -4.5093 -4.4993 -2.9979 -2.9642 -2.6016 -2.5780 -2.3086 -2.2815 -1.3806 -1.3200 -0.5239 -0.4474 -0.1144 -0.0889 0.3410 0.4140 0.6434 0.7017 1.4306 1.4948 1.7224 1.7524 2.1207 2.1341 2.2124 2.2515 2.6274 2.6763 2.9285 2.9363 3.0937 3.1107 3.4448 3.4460 3.5901 3.6664 7.9278 8.2722 9.5770 9.8068 10.6141 10.7447 11.7670 11.8331 12.0791 12.1465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2935-0.2572 ( 4066 PWs) bands (ev): -15.9886 -15.9873 -15.1692 -15.1575 -14.4193 -14.4174 -13.9934 -13.9909 -13.6592 -13.6546 -13.4940 -13.4873 -5.7451 -5.7265 -4.5644 -4.5585 -2.9404 -2.9118 -2.6935 -2.6665 -2.1983 -2.1679 -1.1665 -1.1078 -0.7531 -0.6579 0.0126 0.0404 0.3839 0.4274 0.7082 0.7406 1.2977 1.3497 1.5290 1.5771 2.0461 2.0654 2.3861 2.4247 2.6726 2.6986 2.9355 2.9553 3.0460 3.0771 3.3953 3.4382 3.6379 3.6806 7.9046 8.2554 9.5205 9.8837 10.5466 10.8689 11.7648 11.7814 12.1985 12.3064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5962 0.0559 ( 4086 PWs) bands (ev): -15.8930 -15.8910 -15.0591 -15.0584 -14.5396 -14.5337 -13.9853 -13.9819 -13.7667 -13.7589 -13.5309 -13.5243 -5.8685 -5.8602 -4.5079 -4.5017 -3.0853 -3.0589 -2.4702 -2.4383 -2.0673 -2.0519 -1.1278 -1.0084 -0.7714 -0.7351 -0.2165 -0.1120 0.3015 0.3648 0.6494 0.6802 1.1951 1.2196 1.5696 1.6520 2.2574 2.2962 2.4537 2.4951 2.5931 2.6148 2.9362 2.9531 3.1502 3.1549 3.4057 3.4244 3.7769 3.8043 8.0605 8.2780 9.6254 9.7271 10.6723 10.8315 11.7954 11.8594 12.0388 12.0713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5962 0.2293 ( 4073 PWs) bands (ev): -15.8902 -15.8862 -15.0365 -15.0345 -14.5921 -14.5873 -13.9657 -13.9654 -13.7553 -13.7535 -13.5343 -13.5288 -5.8359 -5.8322 -4.4771 -4.4689 -3.0676 -3.0414 -2.4466 -2.4210 -2.1743 -2.1662 -1.1901 -1.1387 -0.7311 -0.6920 -0.1530 -0.0652 0.2368 0.3148 0.5726 0.6347 1.0761 1.1169 1.8139 1.8923 2.1886 2.2617 2.4914 2.4969 2.7917 2.8341 2.9699 2.9802 3.0426 3.0597 3.3258 3.3415 3.7467 3.7987 8.0332 8.3506 9.6550 9.6880 10.7681 10.8935 11.6669 11.6894 12.0153 12.0496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5962-0.2910 ( 4081 PWs) bands (ev): -15.8556 -15.8526 -15.0384 -15.0376 -14.6972 -14.6927 -13.9763 -13.9737 -13.7169 -13.7147 -13.4816 -13.4759 -5.8885 -5.8843 -4.3800 -4.3685 -2.9978 -2.9650 -2.6093 -2.5917 -2.1407 -2.1219 -1.2893 -1.2406 -0.6462 -0.6034 -0.0602 -0.0006 0.1947 0.2604 0.5017 0.5163 1.2488 1.2740 1.7851 1.8107 2.1354 2.1846 2.3667 2.3903 2.7534 2.7641 3.0125 3.0419 3.1979 3.2041 3.3802 3.3841 3.6670 3.7212 8.0793 8.3746 9.6868 9.7500 10.8745 10.9123 11.6806 11.6939 11.9345 11.9788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5962-0.1175 ( 4089 PWs) bands (ev): -15.8587 -15.8576 -15.0662 -15.0637 -14.6487 -14.6414 -13.9843 -13.9833 -13.7264 -13.7217 -13.4805 -13.4733 -5.9200 -5.9114 -4.4147 -4.4102 -2.9740 -2.9412 -2.6784 -2.6492 -2.0265 -2.0183 -1.1670 -1.0682 -0.7941 -0.7077 -0.1432 -0.0483 0.3171 0.3806 0.5921 0.6085 1.3207 1.3821 1.5619 1.5775 2.0535 2.0965 2.3735 2.4057 2.7573 2.7794 2.9482 2.9738 3.1271 3.1411 3.4914 3.4973 3.7269 3.7492 8.1054 8.3000 9.6942 9.7491 10.7685 10.8500 11.8230 11.8741 11.9559 11.9897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4182 0.0279 ( 4090 PWs) bands (ev): -15.9878 -15.9873 -15.0586 -15.0500 -14.4576 -14.4544 -13.9438 -13.9392 -13.8264 -13.8208 -13.4717 -13.4661 -5.7545 -5.7508 -4.5389 -4.5360 -3.1030 -3.0832 -2.5152 -2.4713 -2.2725 -2.2490 -1.3418 -1.2283 -0.8979 -0.8546 0.0690 0.1195 0.2492 0.3288 0.9579 1.0002 1.3266 1.3545 1.7926 1.8625 2.2364 2.2618 2.4906 2.5245 2.6670 2.6979 2.7704 2.7930 3.1380 3.1484 3.4351 3.4393 3.5106 3.5464 7.9327 8.4518 9.6080 9.8259 10.6322 10.8600 11.6318 11.6735 11.9385 12.0146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4182 0.2013 ( 4084 PWs) bands (ev): -15.9549 -15.9519 -15.1267 -15.1207 -14.4715 -14.4712 -13.9572 -13.9530 -13.7272 -13.7176 -13.5070 -13.5005 -5.7033 -5.6997 -4.6118 -4.5990 -3.0309 -3.0000 -2.6912 -2.6568 -2.2340 -2.2219 -1.1885 -1.1041 -0.7447 -0.7200 -0.0116 0.0364 0.3014 0.3672 0.7306 0.7607 1.1296 1.2046 1.8411 1.9513 2.2734 2.3306 2.3599 2.3756 2.8219 2.8330 2.9679 2.9846 3.1115 3.1166 3.3547 3.3673 3.5361 3.5526 7.9524 8.5045 9.6589 9.8635 10.6446 10.8872 11.5982 11.6121 11.8965 11.9564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4182-0.3189 ( 4074 PWs) bands (ev): -15.9253 -15.9224 -15.1627 -15.1588 -14.5056 -14.4988 -14.0043 -14.0011 -13.6402 -13.6367 -13.4983 -13.4946 -5.7474 -5.7414 -4.5448 -4.5326 -3.0196 -2.9681 -2.7301 -2.7259 -2.1167 -2.1044 -1.2659 -1.2041 -0.6355 -0.5707 -0.2872 -0.2434 0.3521 0.4354 0.5668 0.6102 1.2574 1.3735 1.8394 1.9040 2.2223 2.2614 2.4409 2.4617 2.8453 2.8620 3.0368 3.0486 3.1447 3.1567 3.3147 3.3281 3.5093 3.5227 8.0040 8.5233 9.7146 9.8948 10.7240 10.9161 11.5635 11.5776 11.8579 11.8757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4182-0.1455 ( 4085 PWs) bands (ev): -15.9627 -15.9607 -15.0884 -15.0823 -14.5002 -14.4916 -14.0061 -14.0050 -13.7256 -13.7195 -13.4588 -13.4524 -5.7936 -5.7893 -4.4755 -4.4729 -3.0635 -3.0437 -2.6537 -2.6200 -2.0706 -2.0579 -1.3964 -1.2919 -0.8558 -0.7879 -0.2508 -0.1744 0.3872 0.4684 0.7611 0.7941 1.5146 1.5968 1.8228 1.8385 2.1278 2.1701 2.4488 2.4738 2.7320 2.7520 2.9508 3.0112 3.1257 3.1367 3.3530 3.3667 3.5169 3.5369 7.9841 8.4659 9.6639 9.8584 10.6904 10.9419 11.6104 11.6245 11.8879 11.9060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2403-0.0000 ( 4084 PWs) bands (ev): -16.1935 -16.1934 -15.0231 -15.0146 -14.3780 -14.3765 -13.8687 -13.8684 -13.8075 -13.8063 -13.3950 -13.3915 -5.4838 -5.4822 -4.6080 -4.6063 -3.2846 -3.2770 -2.6126 -2.5529 -2.4080 -2.4074 -1.4660 -1.3814 -0.7438 -0.7354 0.0731 0.0880 0.3306 0.3844 1.2423 1.2869 1.5093 1.5115 2.0246 2.0751 2.2162 2.2174 2.4513 2.4825 2.5480 2.5587 2.8735 2.8782 2.9309 2.9340 3.2234 3.2290 3.4162 3.4168 7.8760 8.4607 9.6029 9.7926 10.5250 10.9456 11.3904 11.3914 11.9914 12.1339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2403 0.1734 ( 4086 PWs) bands (ev): -16.1505 -16.1477 -15.1648 -15.1573 -14.2960 -14.2908 -13.9252 -13.9222 -13.7014 -13.6938 -13.4302 -13.4236 -5.4623 -5.4584 -4.6895 -4.6839 -3.1753 -3.1561 -2.7867 -2.7397 -2.3212 -2.3071 -1.3176 -1.2331 -0.6459 -0.6032 -0.1421 -0.0764 0.3832 0.4713 0.9548 0.9804 1.4512 1.5419 1.7892 1.9275 2.2808 2.2846 2.3591 2.4070 2.6957 2.7061 2.9946 3.0052 3.0832 3.1144 3.1953 3.2154 3.4216 3.4228 7.8378 8.3672 9.6385 9.8503 10.5927 10.8613 11.4683 11.4779 11.9484 12.0197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2403-0.3468 ( 4078 PWs) bands (ev): -16.0971 -16.0949 -15.2902 -15.2897 -14.2344 -14.2276 -13.9544 -13.9543 -13.5638 -13.5619 -13.5124 -13.5098 -5.4332 -5.4325 -4.7710 -4.7638 -3.0252 -2.9548 -2.9344 -2.9327 -2.2773 -2.2769 -1.1681 -1.1087 -0.5964 -0.5768 -0.1445 -0.0824 0.3954 0.4910 0.6975 0.7028 1.3665 1.5244 1.6266 1.6421 2.3351 2.3371 2.4310 2.4369 2.8251 2.8315 2.9338 2.9389 3.2110 3.2153 3.2880 3.2913 3.4376 3.4427 7.8078 8.2970 9.6754 9.8355 10.6446 10.7657 11.5822 11.5940 11.9358 11.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2403-0.1734 ( 4086 PWs) bands (ev): -16.1505 -16.1477 -15.1648 -15.1573 -14.2959 -14.2908 -13.9252 -13.9222 -13.7014 -13.6938 -13.4302 -13.4236 -5.4623 -5.4584 -4.6895 -4.6839 -3.1753 -3.1561 -2.7867 -2.7397 -2.3212 -2.3071 -1.3176 -1.2331 -0.6459 -0.6032 -0.1421 -0.0764 0.3832 0.4713 0.9548 0.9804 1.4512 1.5419 1.7892 1.9275 2.2808 2.2846 2.3591 2.4070 2.6957 2.7061 2.9946 3.0052 3.0832 3.1144 3.1953 3.2154 3.4216 3.4228 7.8378 8.3672 9.6385 9.8503 10.5927 10.8613 11.4683 11.4779 11.9484 12.0197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1247-0.0559 ( 4092 PWs) bands (ev): -16.1047 -16.1032 -15.0297 -15.0213 -14.4343 -14.4286 -13.9459 -13.9421 -13.7328 -13.7295 -13.4607 -13.4520 -5.5592 -5.5519 -4.7134 -4.7048 -3.1343 -3.1107 -2.6560 -2.6464 -2.2865 -2.2602 -1.1980 -1.1233 -0.6048 -0.5734 -0.0549 0.0105 0.2859 0.3569 0.7660 0.8233 1.4355 1.4860 1.6460 1.7104 2.3327 2.3577 2.4286 2.4678 2.5273 2.5523 2.9870 2.9960 3.1165 3.1225 3.3259 3.3625 3.4909 3.5257 7.9216 8.4000 9.4339 9.8246 10.6485 10.9291 11.5541 11.5794 12.0281 12.1909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1247 0.1175 ( 4071 PWs) bands (ev): -16.0860 -16.0832 -15.0678 -15.0630 -14.4361 -14.4318 -13.9652 -13.9616 -13.7186 -13.7176 -13.4251 -13.4201 -5.6921 -5.6831 -4.4904 -4.4880 -3.0821 -3.0719 -2.7287 -2.7079 -2.1928 -2.1894 -1.3778 -1.2897 -0.6034 -0.5252 -0.2445 -0.1758 0.2769 0.3895 0.6957 0.7437 1.4343 1.4711 1.9629 1.9862 2.2508 2.2696 2.4078 2.4234 2.6942 2.7171 2.9118 2.9362 3.0727 3.1013 3.3306 3.3493 3.5270 3.5618 7.9736 8.3147 9.5226 9.7517 10.7461 10.9572 11.5221 11.5445 11.9899 12.0571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1247-0.4027 ( 4061 PWs) bands (ev): -16.0285 -16.0269 -15.2001 -15.1937 -14.4433 -14.4375 -13.9078 -13.9048 -13.6761 -13.6724 -13.4327 -13.4316 -5.7454 -5.7330 -4.4410 -4.4401 -2.9286 -2.8869 -2.7895 -2.7755 -2.4166 -2.3976 -1.2469 -1.1933 -0.5591 -0.5121 -0.1401 -0.1223 0.3588 0.4713 0.6172 0.6598 1.2031 1.2887 1.9050 1.9607 2.1611 2.1823 2.3770 2.3886 2.8023 2.8264 2.9445 2.9700 3.0993 3.1238 3.4148 3.4193 3.5242 3.5545 7.9655 8.2963 9.5804 9.7655 10.7933 10.9066 11.6167 11.6627 11.9288 12.0108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1247-0.2293 ( 4074 PWs) bands (ev): -16.0523 -16.0502 -15.1593 -15.1508 -14.4406 -14.4399 -13.8820 -13.8811 -13.6810 -13.6748 -13.4795 -13.4730 -5.6291 -5.6167 -4.6528 -4.6410 -2.9822 -2.9591 -2.7082 -2.6795 -2.4888 -2.4572 -1.0882 -1.0287 -0.5863 -0.5429 0.0309 0.0848 0.4481 0.4863 0.6550 0.7187 1.1268 1.2153 1.6058 1.6792 2.2259 2.2400 2.4176 2.4340 2.7949 2.8187 2.9593 2.9733 3.0491 3.0628 3.4163 3.4264 3.5280 3.5569 7.9055 8.3656 9.5093 9.8390 10.7036 10.9038 11.6323 11.6578 12.0193 12.0830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0533-0.0838 ( 4077 PWs) bands (ev): -16.0563 -16.0536 -15.0005 -14.9924 -14.4441 -14.4364 -14.0221 -14.0206 -13.7107 -13.6996 -13.5116 -13.4970 -5.7002 -5.6854 -4.5963 -4.5863 -3.1314 -3.1057 -2.4670 -2.4476 -2.0719 -2.0508 -1.2125 -1.0552 -0.8394 -0.7067 -0.2244 -0.1635 0.3887 0.4280 0.5268 0.6337 1.2658 1.2944 1.7355 1.7895 2.3294 2.3484 2.4150 2.4741 2.6376 2.6825 2.9622 2.9713 3.0889 3.1011 3.2438 3.2983 3.5568 3.6090 7.9365 8.3291 9.5310 9.8878 10.5255 10.8078 11.6218 11.6424 12.2427 12.3533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0533 0.0896 ( 4083 PWs) bands (ev): -16.0522 -16.0479 -15.0183 -15.0155 -14.4133 -14.4088 -13.9829 -13.9780 -13.8061 -13.7989 -13.4725 -13.4598 -5.6698 -5.6584 -4.5374 -4.5344 -3.1444 -3.1240 -2.4326 -2.4005 -2.1595 -2.1493 -1.4471 -1.3381 -0.5763 -0.4566 -0.3174 -0.2797 0.3847 0.4370 0.5147 0.5391 1.3652 1.3941 1.8577 1.8947 2.2022 2.3058 2.5544 2.5804 2.7266 2.7461 2.8340 2.8529 3.0212 3.0480 3.2473 3.2671 3.5839 3.6466 7.9635 8.3413 9.6011 9.7859 10.5963 10.7091 11.5802 11.6192 12.1603 12.2466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0533-0.4306 ( 4078 PWs) bands (ev): -15.9832 -15.9802 -15.1839 -15.1760 -14.3993 -14.3964 -13.9519 -13.9503 -13.7566 -13.7554 -13.4506 -13.4444 -5.7146 -5.6993 -4.5093 -4.4993 -2.9979 -2.9642 -2.6016 -2.5780 -2.3086 -2.2815 -1.3806 -1.3200 -0.5239 -0.4474 -0.1144 -0.0889 0.3410 0.4140 0.6434 0.7017 1.4306 1.4948 1.7224 1.7524 2.1207 2.1341 2.2124 2.2515 2.6274 2.6763 2.9285 2.9363 3.0937 3.1107 3.4448 3.4460 3.5901 3.6664 7.9278 8.2722 9.5770 9.8068 10.6141 10.7447 11.7670 11.8331 12.0791 12.1465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0533-0.2572 ( 4066 PWs) bands (ev): -15.9886 -15.9873 -15.1692 -15.1575 -14.4193 -14.4174 -13.9934 -13.9909 -13.6592 -13.6546 -13.4940 -13.4873 -5.7451 -5.7265 -4.5644 -4.5585 -2.9404 -2.9118 -2.6935 -2.6665 -2.1983 -2.1679 -1.1665 -1.1078 -0.7531 -0.6579 0.0126 0.0404 0.3839 0.4274 0.7082 0.7406 1.2977 1.3497 1.5290 1.5771 2.0461 2.0654 2.3861 2.4247 2.6726 2.6986 2.9355 2.9553 3.0460 3.0771 3.3953 3.4382 3.6379 3.6806 7.9046 8.2554 9.5205 9.8837 10.5466 10.8689 11.7648 11.7814 12.1985 12.3064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2312-0.1117 ( 4095 PWs) bands (ev): -15.8636 -15.8606 -14.9837 -14.9752 -14.5774 -14.5758 -14.0892 -14.0832 -13.7347 -13.7208 -13.5602 -13.5479 -6.0218 -6.0084 -4.2516 -4.2448 -3.0769 -3.0624 -2.3847 -2.3650 -1.7389 -1.7350 -1.2527 -1.0240 -0.8932 -0.7813 -0.3945 -0.3414 0.2041 0.3001 0.4013 0.4107 1.2848 1.2914 1.6197 1.6740 2.1059 2.1099 2.4387 2.4949 2.8064 2.8391 2.9528 2.9616 3.0502 3.0841 3.3505 3.4132 3.7273 3.7969 7.9044 8.2279 9.6116 10.0062 10.4685 10.9135 11.8318 11.8384 12.4022 12.4858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2312 0.0617 ( 4098 PWs) bands (ev): -15.8785 -15.8733 -14.9568 -14.9554 -14.5614 -14.5569 -14.0159 -14.0128 -13.8526 -13.8414 -13.5546 -13.5389 -5.8697 -5.8593 -4.3817 -4.3709 -3.1117 -3.1067 -2.2759 -2.2675 -1.9188 -1.8807 -1.4327 -1.3202 -0.6902 -0.5079 -0.3341 -0.2415 0.1380 0.2333 0.4365 0.4622 1.2487 1.2524 1.5921 1.6479 2.3068 2.3673 2.6049 2.6238 2.7228 2.7542 2.8957 2.9085 3.0580 3.0809 3.2086 3.2489 3.7445 3.8367 7.9085 8.2779 9.6826 10.0282 10.4126 10.7142 11.7759 11.8196 12.2955 12.3870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2312-0.4585 ( 4098 PWs) bands (ev): -15.8130 -15.8086 -15.1067 -15.1006 -14.5283 -14.5269 -14.0535 -14.0496 -13.7850 -13.7812 -13.5205 -13.5090 -5.8041 -5.7913 -4.4926 -4.4758 -3.0333 -3.0145 -2.5762 -2.5576 -1.8823 -1.8469 -1.4004 -1.3332 -0.5479 -0.3993 -0.0841 -0.0390 0.1013 0.2221 0.7357 0.7894 1.1794 1.2150 1.4332 1.4840 2.0569 2.0781 2.4166 2.4313 2.5683 2.6969 2.9396 2.9735 3.1499 3.1592 3.3820 3.3844 3.7274 3.8371 7.9393 8.2865 9.6707 9.9964 10.4171 10.7088 11.9578 12.0791 12.2075 12.2299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2312-0.2851 ( 4079 PWs) bands (ev): -15.7928 -15.7923 -15.1377 -15.1252 -14.5457 -14.5405 -14.1008 -14.0981 -13.6993 -13.6942 -13.5179 -13.5118 -5.9738 -5.9569 -4.3344 -4.3324 -2.8904 -2.8725 -2.7716 -2.7424 -1.7714 -1.7520 -1.1948 -1.1170 -0.7273 -0.5857 -0.1678 -0.1418 0.2609 0.3764 0.6013 0.6129 1.2302 1.2425 1.5654 1.6325 1.8015 1.8320 2.2748 2.3267 2.6286 2.7391 3.0002 3.0392 3.1628 3.1667 3.4295 3.4857 3.7365 3.8092 7.9295 8.2406 9.5970 9.9680 10.4864 10.8982 11.9969 12.0140 12.2943 12.4643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.6585 0.0279 ( 4085 PWs) bands (ev): -15.6603 -15.6581 -15.0750 -15.0721 -14.6929 -14.6894 -14.0501 -14.0446 -13.8021 -13.7938 -13.5534 -13.5483 -6.1742 -6.1675 -4.0740 -4.0696 -3.0137 -3.0031 -2.5271 -2.5146 -1.7571 -1.7103 -1.1440 -0.9861 -0.7015 -0.6317 -0.4219 -0.3169 0.0313 0.0947 0.6210 0.6368 1.0816 1.0962 1.5170 1.5543 1.9548 1.9659 2.4167 2.4452 2.8172 2.8384 2.9815 2.9909 3.1469 3.1530 3.5096 3.5393 3.8512 3.8924 7.9973 8.2087 9.7250 9.8878 10.6278 10.8482 11.9665 12.0245 12.2209 12.2646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.6585 0.2013 ( 4096 PWs) bands (ev): -15.6827 -15.6781 -15.0219 -15.0213 -14.7037 -14.7027 -14.0375 -14.0338 -13.8066 -13.8021 -13.5903 -13.5845 -6.0257 -6.0201 -4.2561 -4.2423 -3.0613 -3.0588 -2.4639 -2.4459 -1.7268 -1.6890 -1.2539 -1.1586 -0.7077 -0.6121 -0.2573 -0.2058 -0.0032 0.0678 0.6343 0.6458 0.9346 0.9569 1.5369 1.5676 2.1869 2.2228 2.4960 2.5161 2.8208 2.8610 3.0017 3.0313 3.0611 3.0753 3.3678 3.3926 3.8686 3.9223 7.9627 8.2597 9.7177 9.8919 10.6232 10.8353 11.8572 11.8735 12.2178 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 = 0.3333-0.6585-0.3189 ( 4096 PWs) bands (ev): -15.6513 -15.6468 -15.0363 -15.0328 -14.7545 -14.7484 -14.0719 -14.0695 -13.7589 -13.7545 -13.5749 -13.5661 -5.9125 -5.9075 -4.4258 -4.4050 -3.0479 -3.0364 -2.5893 -2.5739 -1.6053 -1.5813 -1.2986 -1.2326 -0.5838 -0.4787 -0.2228 -0.1221 0.0829 0.1417 0.5228 0.5362 1.0922 1.1349 1.3664 1.3839 2.0622 2.0708 2.5445 2.5593 2.7686 2.7954 3.0736 3.0905 3.1583 3.1668 3.3306 3.3403 3.8217 3.8945 7.9989 8.2931 9.7556 9.8960 10.6434 10.7690 11.8992 11.9573 12.1368 12.2010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.6585-0.1455 ( 4082 PWs) bands (ev): -15.6254 -15.6237 -15.0938 -15.0917 -14.7390 -14.7354 -14.0768 -14.0732 -13.7607 -13.7551 -13.5364 -13.5296 -6.0861 -6.0775 -4.2082 -4.2024 -2.9469 -2.9316 -2.7525 -2.7394 -1.5872 -1.5645 -1.1497 -1.0496 -0.6607 -0.5766 -0.3159 -0.2217 0.1272 0.1729 0.5552 0.5747 1.1633 1.1743 1.3818 1.4411 1.9182 1.9309 2.3083 2.3401 2.8058 2.8403 3.0473 3.0713 3.1551 3.1768 3.5353 3.5444 3.8032 3.8649 8.0288 8.2433 9.7608 9.8857 10.6574 10.7795 12.0289 12.0651 12.1676 12.2045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4806 0.0000 ( 4076 PWs) bands (ev): -15.7571 -15.7569 -15.1036 -15.0959 -14.5748 -14.5736 -13.9980 -13.9954 -13.8550 -13.8534 -13.5166 -13.5111 -6.0462 -6.0456 -4.2414 -4.2412 -3.0130 -3.0109 -2.4469 -2.4459 -2.1077 -2.0347 -1.2871 -1.1635 -0.8448 -0.8245 -0.0909 0.0618 0.1474 0.1480 0.9180 0.9335 1.0011 1.0151 1.7904 1.8315 1.9611 1.9724 2.5331 2.5353 2.7275 2.7283 3.0031 3.0040 3.1124 3.1142 3.5059 3.5132 3.6926 3.6973 8.0036 8.4066 9.8172 9.9022 10.5807 10.6043 11.8362 11.8466 12.0058 12.0629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4806 0.1734 ( 4091 PWs) bands (ev): -15.7434 -15.7407 -15.1044 -15.0989 -14.6067 -14.6013 -14.0593 -14.0545 -13.7645 -13.7572 -13.5366 -13.5303 -5.9549 -5.9524 -4.3717 -4.3581 -3.0023 -2.9942 -2.6091 -2.5861 -1.8415 -1.8137 -1.3285 -1.2124 -0.7956 -0.7640 -0.2173 -0.1465 0.2249 0.2950 0.6459 0.6704 1.1723 1.2112 1.6654 1.7126 2.1716 2.1834 2.4716 2.5064 2.8001 2.8401 2.9787 3.0099 3.1022 3.1364 3.4231 3.4372 3.6798 3.6845 8.0178 8.4699 9.8257 9.9376 10.5503 10.7153 11.7226 11.7617 11.9757 12.0353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4806-0.3468 ( 4074 PWs) bands (ev): -15.7282 -15.7241 -15.1059 -15.1055 -14.6309 -14.6301 -14.0938 -14.0936 -13.6790 -13.6764 -13.5687 -13.5675 -5.8445 -5.8439 -4.5228 -4.4979 -3.0047 -2.9947 -2.6278 -2.6261 -1.7083 -1.7065 -1.3651 -1.2703 -0.6267 -0.6020 -0.3947 -0.3838 0.3110 0.3964 0.4633 0.4671 1.3245 1.4199 1.5261 1.5289 2.2987 2.3058 2.4508 2.4547 2.9629 2.9645 2.9894 2.9911 3.1844 3.1845 3.2595 3.2688 3.6542 3.6587 8.0325 8.5299 9.8509 9.9650 10.5962 10.7441 11.6540 11.6693 11.9633 11.9634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4806-0.1734 ( 4091 PWs) bands (ev): -15.7434 -15.7407 -15.1044 -15.0989 -14.6067 -14.6013 -14.0593 -14.0545 -13.7645 -13.7572 -13.5366 -13.5303 -5.9549 -5.9524 -4.3717 -4.3581 -3.0023 -2.9942 -2.6091 -2.5861 -1.8415 -1.8137 -1.3285 -1.2124 -0.7956 -0.7640 -0.2173 -0.1465 0.2249 0.2950 0.6459 0.6704 1.1723 1.2112 1.6654 1.7126 2.1716 2.1834 2.4716 2.5064 2.8001 2.8401 2.9787 3.0099 3.1022 3.1364 3.4231 3.4372 3.6798 3.6845 8.0178 8.4699 9.8257 9.9376 10.5503 10.7153 11.7226 11.7617 11.9757 12.0353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3026-0.0279 ( 4090 PWs) bands (ev): -15.9878 -15.9873 -15.0586 -15.0500 -14.4576 -14.4544 -13.9438 -13.9392 -13.8264 -13.8208 -13.4717 -13.4661 -5.7545 -5.7508 -4.5389 -4.5360 -3.1030 -3.0832 -2.5152 -2.4713 -2.2725 -2.2490 -1.3418 -1.2283 -0.8979 -0.8546 0.0690 0.1195 0.2492 0.3288 0.9579 1.0002 1.3266 1.3545 1.7926 1.8625 2.2364 2.2618 2.4906 2.5245 2.6670 2.6979 2.7704 2.7930 3.1380 3.1484 3.4351 3.4393 3.5106 3.5464 7.9327 8.4518 9.6080 9.8259 10.6322 10.8600 11.6318 11.6735 11.9385 12.0146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3026 0.1455 ( 4085 PWs) bands (ev): -15.9627 -15.9607 -15.0884 -15.0823 -14.5002 -14.4916 -14.0061 -14.0050 -13.7256 -13.7195 -13.4588 -13.4524 -5.7936 -5.7893 -4.4755 -4.4729 -3.0635 -3.0437 -2.6537 -2.6200 -2.0706 -2.0579 -1.3964 -1.2919 -0.8558 -0.7879 -0.2508 -0.1744 0.3872 0.4684 0.7611 0.7941 1.5146 1.5968 1.8228 1.8385 2.1278 2.1701 2.4488 2.4738 2.7320 2.7520 2.9508 3.0112 3.1257 3.1367 3.3530 3.3667 3.5169 3.5369 7.9841 8.4659 9.6639 9.8584 10.6904 10.9419 11.6104 11.6245 11.8879 11.9060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3026-0.3747 ( 4074 PWs) bands (ev): -15.9253 -15.9224 -15.1627 -15.1588 -14.5056 -14.4988 -14.0043 -14.0011 -13.6402 -13.6367 -13.4983 -13.4946 -5.7474 -5.7414 -4.5448 -4.5326 -3.0196 -2.9681 -2.7301 -2.7259 -2.1167 -2.1044 -1.2659 -1.2041 -0.6355 -0.5707 -0.2872 -0.2434 0.3521 0.4354 0.5668 0.6102 1.2574 1.3735 1.8394 1.9040 2.2223 2.2614 2.4409 2.4617 2.8453 2.8620 3.0368 3.0486 3.1447 3.1567 3.3147 3.3281 3.5093 3.5227 8.0040 8.5233 9.7146 9.8948 10.7240 10.9161 11.5635 11.5776 11.8579 11.8757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3026-0.2013 ( 4084 PWs) bands (ev): -15.9549 -15.9519 -15.1267 -15.1207 -14.4715 -14.4712 -13.9572 -13.9530 -13.7272 -13.7176 -13.5070 -13.5005 -5.7033 -5.6997 -4.6118 -4.5990 -3.0309 -3.0000 -2.6912 -2.6568 -2.2340 -2.2219 -1.1885 -1.1041 -0.7447 -0.7200 -0.0116 0.0364 0.3014 0.3672 0.7306 0.7607 1.1296 1.2046 1.8411 1.9513 2.2734 2.3306 2.3599 2.3756 2.8219 2.8330 2.9679 2.9846 3.1115 3.1166 3.3547 3.3673 3.5361 3.5526 7.9524 8.5045 9.6589 9.8635 10.6446 10.8872 11.5982 11.6121 11.8965 11.9564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1870 0.0838 ( 4084 PWs) bands (ev): -15.9772 -15.9772 -15.0624 -15.0624 -14.5049 -14.5049 -13.9402 -13.9402 -13.7359 -13.7359 -13.5084 -13.5084 -5.6942 -5.6942 -4.6913 -4.6913 -3.0950 -3.0950 -2.5967 -2.5967 -2.1839 -2.1839 -0.9067 -0.9067 -0.6590 -0.6590 -0.0176 -0.0176 0.2395 0.2395 0.6656 0.6656 1.3160 1.3160 1.5714 1.5714 2.2513 2.2513 2.4809 2.4809 2.5516 2.5516 2.9918 2.9918 3.1571 3.1571 3.4269 3.4269 3.7718 3.7718 8.1521 8.1521 9.5979 9.5979 10.8483 10.8483 11.7361 11.7361 12.0213 12.0213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1870 0.2572 ( 4081 PWs) bands (ev): -15.9564 -15.9545 -15.0540 -15.0521 -14.6144 -14.6078 -13.9227 -13.9201 -13.7113 -13.7084 -13.4734 -13.4696 -5.8232 -5.8187 -4.4838 -4.4764 -2.9910 -2.9857 -2.6439 -2.6252 -2.2916 -2.2839 -1.1166 -1.0689 -0.6635 -0.5980 -0.0582 0.0311 0.2674 0.3535 0.5949 0.6008 1.1304 1.2009 1.7338 1.7876 2.2614 2.2747 2.3967 2.4060 2.7460 2.7791 2.9129 2.9275 3.1789 3.1912 3.4218 3.4255 3.6991 3.7231 8.1539 8.2221 9.6317 9.6502 10.9052 10.9694 11.6530 11.7187 11.9091 11.9726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1870-0.2630 ( 4080 PWs) bands (ev): -15.9322 -15.9322 -15.0407 -15.0407 -14.7069 -14.7069 -13.9158 -13.9158 -13.6892 -13.6892 -13.4305 -13.4305 -5.9200 -5.9200 -4.2839 -4.2839 -2.7970 -2.7970 -2.7359 -2.7359 -2.4223 -2.4223 -1.2529 -1.2529 -0.6124 -0.6124 0.0557 0.0557 0.2453 0.2453 0.5066 0.5066 1.1904 1.1904 1.9507 1.9507 2.2100 2.2100 2.3640 2.3640 2.6940 2.6940 3.0992 3.0992 3.2243 3.2243 3.4055 3.4055 3.6157 3.6157 8.2235 8.2235 9.6872 9.6872 11.0470 11.0470 11.6187 11.6187 11.8546 11.8546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3649 0.0559 ( 4086 PWs) bands (ev): -15.8930 -15.8910 -15.0591 -15.0584 -14.5396 -14.5337 -13.9853 -13.9819 -13.7667 -13.7589 -13.5309 -13.5243 -5.8685 -5.8602 -4.5079 -4.5017 -3.0853 -3.0589 -2.4702 -2.4383 -2.0673 -2.0519 -1.1278 -1.0084 -0.7714 -0.7351 -0.2165 -0.1120 0.3015 0.3648 0.6494 0.6802 1.1951 1.2196 1.5696 1.6520 2.2574 2.2962 2.4537 2.4951 2.5931 2.6148 2.9362 2.9531 3.1502 3.1549 3.4057 3.4244 3.7769 3.8043 8.0605 8.2780 9.6254 9.7271 10.6723 10.8315 11.7954 11.8594 12.0388 12.0713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3649 0.2293 ( 4073 PWs) bands (ev): -15.8902 -15.8862 -15.0365 -15.0345 -14.5921 -14.5873 -13.9657 -13.9654 -13.7553 -13.7535 -13.5343 -13.5288 -5.8359 -5.8322 -4.4771 -4.4689 -3.0676 -3.0414 -2.4466 -2.4210 -2.1743 -2.1662 -1.1901 -1.1387 -0.7311 -0.6920 -0.1530 -0.0652 0.2368 0.3148 0.5726 0.6347 1.0761 1.1169 1.8139 1.8923 2.1886 2.2617 2.4914 2.4969 2.7917 2.8341 2.9699 2.9802 3.0426 3.0597 3.3258 3.3415 3.7467 3.7987 8.0332 8.3506 9.6550 9.6880 10.7681 10.8935 11.6669 11.6894 12.0153 12.0496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3649-0.2910 ( 4081 PWs) bands (ev): -15.8556 -15.8526 -15.0384 -15.0376 -14.6972 -14.6927 -13.9763 -13.9737 -13.7169 -13.7147 -13.4816 -13.4759 -5.8885 -5.8843 -4.3800 -4.3685 -2.9978 -2.9650 -2.6093 -2.5917 -2.1407 -2.1219 -1.2893 -1.2406 -0.6462 -0.6034 -0.0602 -0.0006 0.1947 0.2604 0.5017 0.5163 1.2488 1.2740 1.7851 1.8107 2.1354 2.1846 2.3667 2.3903 2.7534 2.7641 3.0125 3.0419 3.1979 3.2041 3.3802 3.3841 3.6670 3.7212 8.0793 8.3746 9.6868 9.7500 10.8745 10.9123 11.6806 11.6939 11.9345 11.9788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3649-0.1175 ( 4089 PWs) bands (ev): -15.8587 -15.8576 -15.0662 -15.0637 -14.6487 -14.6414 -13.9843 -13.9833 -13.7264 -13.7217 -13.4805 -13.4733 -5.9200 -5.9114 -4.4147 -4.4102 -2.9740 -2.9412 -2.6784 -2.6492 -2.0265 -2.0183 -1.1670 -1.0682 -0.7941 -0.7077 -0.1432 -0.0483 0.3171 0.3806 0.5921 0.6086 1.3207 1.3821 1.5619 1.5775 2.0535 2.0965 2.3735 2.4057 2.7573 2.7794 2.9482 2.9738 3.1271 3.1411 3.4914 3.4973 3.7269 3.7492 8.1054 8.3000 9.6942 9.7491 10.7685 10.8500 11.8230 11.8741 11.9559 11.9897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5429 0.0279 ( 4085 PWs) bands (ev): -15.6603 -15.6581 -15.0750 -15.0721 -14.6929 -14.6894 -14.0501 -14.0446 -13.8021 -13.7938 -13.5534 -13.5483 -6.1742 -6.1675 -4.0740 -4.0696 -3.0137 -3.0031 -2.5271 -2.5146 -1.7571 -1.7103 -1.1440 -0.9861 -0.7015 -0.6317 -0.4219 -0.3169 0.0313 0.0947 0.6210 0.6368 1.0816 1.0962 1.5170 1.5543 1.9548 1.9659 2.4167 2.4452 2.8172 2.8384 2.9815 2.9909 3.1469 3.1530 3.5096 3.5393 3.8512 3.8924 7.9973 8.2087 9.7250 9.8878 10.6278 10.8482 11.9665 12.0245 12.2209 12.2646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5429 0.2013 ( 4096 PWs) bands (ev): -15.6827 -15.6781 -15.0219 -15.0213 -14.7037 -14.7027 -14.0375 -14.0338 -13.8066 -13.8021 -13.5903 -13.5845 -6.0257 -6.0201 -4.2561 -4.2423 -3.0613 -3.0588 -2.4639 -2.4459 -1.7268 -1.6890 -1.2539 -1.1586 -0.7077 -0.6121 -0.2573 -0.2058 -0.0032 0.0678 0.6343 0.6458 0.9346 0.9569 1.5369 1.5676 2.1869 2.2228 2.4960 2.5161 2.8208 2.8610 3.0017 3.0313 3.0611 3.0753 3.3678 3.3926 3.8686 3.9223 7.9627 8.2597 9.7177 9.8919 10.6232 10.8353 11.8572 11.8735 12.2178 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 =-0.5000 0.5429-0.3189 ( 4096 PWs) bands (ev): -15.6513 -15.6468 -15.0363 -15.0328 -14.7545 -14.7484 -14.0719 -14.0695 -13.7589 -13.7545 -13.5749 -13.5661 -5.9125 -5.9075 -4.4258 -4.4050 -3.0479 -3.0364 -2.5893 -2.5739 -1.6053 -1.5813 -1.2986 -1.2326 -0.5838 -0.4787 -0.2228 -0.1221 0.0829 0.1417 0.5228 0.5362 1.0922 1.1349 1.3664 1.3839 2.0622 2.0708 2.5445 2.5593 2.7686 2.7954 3.0736 3.0905 3.1583 3.1668 3.3306 3.3403 3.8217 3.8945 7.9989 8.2931 9.7556 9.8960 10.6434 10.7690 11.8992 11.9573 12.1368 12.2010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5429-0.1455 ( 4082 PWs) bands (ev): -15.6254 -15.6237 -15.0938 -15.0917 -14.7390 -14.7354 -14.0768 -14.0732 -13.7607 -13.7551 -13.5364 -13.5296 -6.0861 -6.0775 -4.2082 -4.2024 -2.9469 -2.9316 -2.7525 -2.7394 -1.5872 -1.5645 -1.1497 -1.0496 -0.6607 -0.5766 -0.3159 -0.2217 0.1272 0.1729 0.5552 0.5747 1.1633 1.1743 1.3818 1.4411 1.9182 1.9309 2.3083 2.3401 2.8058 2.8403 3.0473 3.0713 3.1551 3.1768 3.5353 3.5444 3.8032 3.8649 8.0288 8.2433 9.7608 9.8857 10.6574 10.7795 12.0289 12.0651 12.1676 12.2045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3468 0.1676 ( 4086 PWs) bands (ev): -15.4404 -15.4404 -15.1612 -15.1612 -14.8185 -14.8185 -14.0531 -14.0531 -13.8162 -13.8162 -13.5572 -13.5572 -6.3116 -6.3116 -3.7883 -3.7883 -2.9154 -2.9154 -2.7965 -2.7965 -1.4893 -1.4893 -0.8976 -0.8976 -0.5764 -0.5764 -0.4908 -0.4908 -0.1781 -0.1781 0.7152 0.7152 0.9641 0.9641 1.3869 1.3869 1.8007 1.8007 2.3260 2.3260 2.8733 2.8733 3.0342 3.0342 3.1889 3.1889 3.6385 3.6385 3.9467 3.9467 8.0349 8.0349 9.8092 9.8092 10.8524 10.8524 12.1029 12.1029 12.4185 12.4185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3468 0.3410 ( 4104 PWs) bands (ev): -15.4678 -15.4669 -15.1049 -15.1009 -14.8402 -14.8344 -14.0669 -14.0615 -13.8010 -13.7964 -13.5881 -13.5865 -6.1590 -6.1538 -4.0631 -4.0551 -3.0541 -3.0384 -2.6802 -2.6609 -1.3609 -1.3502 -1.0379 -1.0340 -0.5748 -0.4660 -0.4193 -0.2694 -0.1281 -0.0832 0.6788 0.6960 0.7963 0.8002 1.3269 1.3353 1.8968 1.9520 2.3187 2.3329 2.9299 2.9479 3.0897 3.1308 3.1424 3.1497 3.5115 3.5219 3.9557 3.9729 8.0106 8.0682 9.7911 9.8531 10.7850 10.7963 12.0787 12.0838 12.3321 12.4190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.3468-0.1792 ( 4102 PWs) bands (ev): -15.4872 -15.4872 -15.0508 -15.0508 -14.8541 -14.8541 -14.0774 -14.0774 -13.7818 -13.7818 -13.6172 -13.6172 -5.9599 -5.9599 -4.3722 -4.3722 -3.0854 -3.0854 -2.5924 -2.5924 -1.2715 -1.2715 -1.1853 -1.1853 -0.4090 -0.4090 -0.2624 -0.2624 0.0682 0.0682 0.4591 0.4591 0.9496 0.9496 1.0870 1.0870 1.8551 1.8551 2.8045 2.8045 2.8481 2.8481 3.0754 3.0754 3.1080 3.1080 3.3624 3.3624 3.9852 3.9852 8.0467 8.0467 9.8378 9.8378 10.7363 10.7363 12.0840 12.0840 12.2930 12.2930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.2836 ev ! total energy = -225.22238842 Ry Harris-Foulkes estimate = -225.22238842 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -111.55777859 Ry hartree contribution = 84.12353087 Ry xc contribution = -56.96293991 Ry ewald contribution = -140.82520080 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 29 iterations Writing output data file BixBO2x3.save init_run : 10.90s CPU 29.12s WALL ( 1 calls) electrons : 696.26s CPU 705.12s WALL ( 1 calls) Called by init_run: wfcinit : 7.38s CPU 10.91s WALL ( 1 calls) potinit : 0.62s CPU 3.06s WALL ( 1 calls) Called by electrons: c_bands : 620.52s CPU 625.29s WALL ( 29 calls) sum_band : 72.55s CPU 74.44s WALL ( 29 calls) v_of_rho : 0.35s CPU 1.88s WALL ( 30 calls) v_h : 0.02s CPU 0.08s WALL ( 30 calls) v_xc : 0.32s CPU 1.25s WALL ( 30 calls) newd : 2.12s CPU 2.52s WALL ( 30 calls) mix_rho : 0.67s CPU 1.64s WALL ( 29 calls) Called by c_bands: init_us_2 : 0.91s CPU 1.46s WALL ( 4484 calls) cegterg : 607.16s CPU 611.58s WALL ( 2204 calls) Called by sum_band: sum_band:bec : 3.89s CPU 4.72s WALL ( 2204 calls) addusdens : 0.86s CPU 0.86s WALL ( 29 calls) Called by *egterg: h_psi : 326.60s CPU 332.36s WALL ( 7573 calls) s_psi : 23.31s CPU 23.49s WALL ( 7573 calls) g_psi : 0.51s CPU 0.65s WALL ( 5293 calls) cdiaghg : 146.27s CPU 145.64s WALL ( 7497 calls) cegterg:over : 52.47s CPU 51.17s WALL ( 5293 calls) cegterg:upda : 9.24s CPU 10.97s WALL ( 5293 calls) cegterg:last : 6.42s CPU 7.22s WALL ( 2440 calls) Called by h_psi: h_psi:vloc : 262.01s CPU 266.06s WALL ( 7573 calls) h_psi:vnl : 64.13s CPU 65.43s WALL ( 7573 calls) add_vuspsi : 18.95s CPU 21.54s WALL ( 7573 calls) General routines calbec : 61.26s CPU 59.33s WALL ( 9777 calls) fft : 0.97s CPU 2.81s WALL ( 914 calls) ffts : 0.11s CPU 0.11s WALL ( 236 calls) fftw : 296.43s CPU 296.04s WALL ( 1706136 calls) interpolate : 0.30s CPU 0.42s WALL ( 236 calls) Parallel routines fft_scatter : 196.39s CPU 185.34s WALL ( 1707286 calls) PWSCF : 11m59.83s CPU 13m10.36s WALL This run was terminated on: 12:35:55 25Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=