Program PWSCF v.5.1.1 starts on 21Oct2015 at 9:25:52 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 45 38 11 1449 1135 182 Max 46 39 12 1454 1153 186 Sum 2187 1859 553 69633 54889 8807 bravais-lattice index = 14 lattice parameter (alat) = 11.6589 a.u. unit-cell volume = 1346.2675 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 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)= 11.658851 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.279648 celldm(5)= -0.279648 celldm(6)= -0.279648 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.279648 0.960103 0.000000 ) a(3) = ( -0.279648 -0.372721 0.884803 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.291269 0.438753 ) b(2) = ( 0.000000 1.041555 0.438753 ) b(3) = ( 0.000000 0.000000 1.130195 ) PseudoPot. # 1 for Tl read from file: /home/autes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 PseudoPot. # 3 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Tl 13.00 204.38330 Tl( 1.00) Se 6.00 78.96000 Se( 1.00) As 5.00 74.92160 As( 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= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2260391), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4520782), wk = 0.0160000 k( 4) = ( 0.0000000 0.2083111 0.0877506), wk = 0.0160000 k( 5) = ( 0.0000000 0.2083111 0.3137897), wk = 0.0160000 k( 6) = ( 0.0000000 0.2083111 0.5398288), wk = 0.0160000 k( 7) = ( 0.0000000 0.2083111 -0.3643276), wk = 0.0160000 k( 8) = ( 0.0000000 0.2083111 -0.1382885), wk = 0.0160000 k( 9) = ( 0.0000000 0.4166221 0.1755012), wk = 0.0160000 k( 10) = ( 0.0000000 0.4166221 0.4015403), wk = 0.0160000 k( 11) = ( 0.0000000 0.4166221 0.6275794), wk = 0.0160000 k( 12) = ( 0.0000000 0.4166221 -0.2765769), wk = 0.0160000 k( 13) = ( 0.0000000 0.4166221 -0.0505379), wk = 0.0160000 k( 14) = ( 0.2000000 0.0582537 0.0877506), wk = 0.0160000 k( 15) = ( 0.2000000 0.0582537 0.3137897), wk = 0.0160000 k( 16) = ( 0.2000000 0.0582537 0.5398288), wk = 0.0160000 k( 17) = ( 0.2000000 0.0582537 -0.3643276), wk = 0.0160000 k( 18) = ( 0.2000000 0.0582537 -0.1382885), wk = 0.0160000 k( 19) = ( 0.2000000 0.2665648 0.1755012), wk = 0.0160000 k( 20) = ( 0.2000000 0.2665648 0.4015403), wk = 0.0160000 k( 21) = ( 0.2000000 0.2665648 0.6275794), wk = 0.0160000 k( 22) = ( 0.2000000 0.2665648 -0.2765769), wk = 0.0160000 k( 23) = ( 0.2000000 0.2665648 -0.0505379), wk = 0.0160000 k( 24) = ( 0.2000000 0.4748759 0.2632519), wk = 0.0160000 k( 25) = ( 0.2000000 0.4748759 0.4892909), wk = 0.0160000 k( 26) = ( 0.2000000 0.4748759 0.7153300), wk = 0.0160000 k( 27) = ( 0.2000000 0.4748759 -0.1888263), wk = 0.0160000 k( 28) = ( 0.2000000 0.4748759 0.0372128), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3583684 -0.0877506), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3583684 0.1382885), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3583684 0.3643276), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3583684 -0.5398288), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3583684 -0.3137897), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1500573 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1500573 0.2260391), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1500573 0.4520782), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1500573 -0.4520782), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1500573 -0.2260391), wk = 0.0160000 k( 39) = ( 0.4000000 0.1165075 0.1755012), wk = 0.0160000 k( 40) = ( 0.4000000 0.1165075 0.4015403), wk = 0.0160000 k( 41) = ( 0.4000000 0.1165075 0.6275794), wk = 0.0160000 k( 42) = ( 0.4000000 0.1165075 -0.2765769), wk = 0.0160000 k( 43) = ( 0.4000000 0.1165075 -0.0505379), wk = 0.0160000 k( 44) = ( 0.4000000 0.3248185 0.2632519), wk = 0.0160000 k( 45) = ( 0.4000000 0.3248185 0.4892909), wk = 0.0160000 k( 46) = ( 0.4000000 0.3248185 0.7153300), wk = 0.0160000 k( 47) = ( 0.4000000 0.3248185 -0.1888263), wk = 0.0160000 k( 48) = ( 0.4000000 0.3248185 0.0372128), wk = 0.0160000 k( 49) = ( 0.4000000 0.5331296 0.3510025), wk = 0.0160000 k( 50) = ( 0.4000000 0.5331296 0.5770416), wk = 0.0160000 k( 51) = ( 0.4000000 0.5331296 0.8030807), wk = 0.0160000 k( 52) = ( 0.4000000 0.5331296 -0.1010757), wk = 0.0160000 k( 53) = ( 0.4000000 0.5331296 0.1249634), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3001146 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3001146 0.2260391), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3001146 0.4520782), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3001146 -0.4520782), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3001146 -0.2260391), wk = 0.0160000 k( 59) = ( 0.4000000 -0.0918036 0.0877506), wk = 0.0160000 k( 60) = ( 0.4000000 -0.0918036 0.3137897), wk = 0.0160000 k( 61) = ( 0.4000000 -0.0918036 0.5398288), wk = 0.0160000 k( 62) = ( 0.4000000 -0.0918036 -0.3643276), wk = 0.0160000 k( 63) = ( 0.4000000 -0.0918036 -0.1382885), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 69633 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 54889 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 298, 74) NL pseudopotentials 0.31 Mb ( 149, 137) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1451) G-vector shells 0.01 Mb ( 1182) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 298, 296) Each subspace H/S matrix 1.34 Mb ( 296, 296) Each matrix 0.31 Mb ( 137, 2, 74) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 61.99360, renormalised to 62.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 48.8 secs per-process dynamical memory: 63.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.88E-04, avg # of iterations = 2.1 total cpu time spent up to now is 114.9 secs total energy = -426.56141667 Ry Harris-Foulkes estimate = -426.65914515 Ry estimated scf accuracy < 0.24179500 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 2.2 total cpu time spent up to now is 149.1 secs total energy = -426.56933227 Ry Harris-Foulkes estimate = -426.60047438 Ry estimated scf accuracy < 0.14272806 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-04, avg # of iterations = 4.0 total cpu time spent up to now is 194.6 secs total energy = -426.20795004 Ry Harris-Foulkes estimate = -426.82122261 Ry estimated scf accuracy < 51.38889968 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-04, avg # of iterations = 3.0 total cpu time spent up to now is 238.5 secs total energy = -426.59599593 Ry Harris-Foulkes estimate = -426.59734622 Ry estimated scf accuracy < 0.02839815 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.58E-05, avg # of iterations = 3.2 total cpu time spent up to now is 274.5 secs total energy = -426.58978659 Ry Harris-Foulkes estimate = -426.60300574 Ry estimated scf accuracy < 0.62840565 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.58E-05, avg # of iterations = 2.0 total cpu time spent up to now is 307.2 secs total energy = -426.59662968 Ry Harris-Foulkes estimate = -426.59678173 Ry estimated scf accuracy < 0.00344729 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.56E-06, avg # of iterations = 7.6 total cpu time spent up to now is 350.2 secs total energy = -426.59667924 Ry Harris-Foulkes estimate = -426.59674107 Ry estimated scf accuracy < 0.00281397 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-06, avg # of iterations = 2.0 total cpu time spent up to now is 380.0 secs total energy = -426.59666380 Ry Harris-Foulkes estimate = -426.59681724 Ry estimated scf accuracy < 0.00828221 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-06, avg # of iterations = 2.0 total cpu time spent up to now is 409.0 secs total energy = -426.59674182 Ry Harris-Foulkes estimate = -426.59674289 Ry estimated scf accuracy < 0.00014728 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 2.1 total cpu time spent up to now is 440.6 secs total energy = -426.59673319 Ry Harris-Foulkes estimate = -426.59675867 Ry estimated scf accuracy < 0.00130280 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 2.0 total cpu time spent up to now is 471.8 secs total energy = -426.59674812 Ry Harris-Foulkes estimate = -426.59674771 Ry estimated scf accuracy < 0.00001283 Ry iteration # 12 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 502.2 secs total energy = -426.59674787 Ry Harris-Foulkes estimate = -426.59674955 Ry estimated scf accuracy < 0.00009830 Ry iteration # 13 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 535.9 secs total energy = -426.59674936 Ry Harris-Foulkes estimate = -426.59674907 Ry estimated scf accuracy < 0.00000254 Ry iteration # 14 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-09, avg # of iterations = 1.2 total cpu time spent up to now is 563.9 secs total energy = -426.59674952 Ry Harris-Foulkes estimate = -426.59674942 Ry estimated scf accuracy < 0.00000054 Ry iteration # 15 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 596.4 secs total energy = -426.59674943 Ry Harris-Foulkes estimate = -426.59674974 Ry estimated scf accuracy < 0.00001862 Ry iteration # 16 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.74E-10, avg # of iterations = 2.0 total cpu time spent up to now is 628.1 secs total energy = -426.59674964 Ry Harris-Foulkes estimate = -426.59674962 Ry estimated scf accuracy < 0.00000010 Ry iteration # 17 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 2.0 total cpu time spent up to now is 657.8 secs total energy = -426.59674966 Ry Harris-Foulkes estimate = -426.59674965 Ry estimated scf accuracy < 0.00000019 Ry iteration # 18 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 2.0 total cpu time spent up to now is 688.8 secs total energy = -426.59674966 Ry Harris-Foulkes estimate = -426.59674966 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.43E-11, avg # of iterations = 2.0 total cpu time spent up to now is 720.7 secs total energy = -426.59674966 Ry Harris-Foulkes estimate = -426.59674967 Ry estimated scf accuracy < 0.00000042 Ry iteration # 20 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.43E-11, avg # of iterations = 2.0 total cpu time spent up to now is 753.9 secs total energy = -426.59674967 Ry Harris-Foulkes estimate = -426.59674967 Ry estimated scf accuracy < 0.00000033 Ry iteration # 21 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.43E-11, avg # of iterations = 2.0 total cpu time spent up to now is 786.2 secs total energy = -426.59674967 Ry Harris-Foulkes estimate = -426.59674967 Ry estimated scf accuracy < 0.00000003 Ry iteration # 22 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.43E-11, avg # of iterations = 2.0 total cpu time spent up to now is 817.1 secs total energy = -426.59674967 Ry Harris-Foulkes estimate = -426.59674967 Ry estimated scf accuracy < 0.00000001 Ry iteration # 23 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-11, avg # of iterations = 2.0 total cpu time spent up to now is 847.5 secs total energy = -426.59674967 Ry Harris-Foulkes estimate = -426.59674967 Ry estimated scf accuracy < 0.00000005 Ry iteration # 24 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-11, avg # of iterations = 2.0 total cpu time spent up to now is 877.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6879 PWs) bands (ev): -8.2649 -8.2649 -6.1430 -6.1430 -6.1157 -6.1157 -5.1924 -5.1924 -5.1866 -5.1866 -5.1755 -5.1755 -5.1432 -5.1432 -5.0690 -5.0690 -5.0566 -5.0566 -3.2040 -3.2040 -3.0383 -3.0383 -3.0374 -3.0374 -3.0014 -3.0014 -2.9910 -2.9910 -2.9745 -2.9745 -2.9391 -2.9391 -2.9141 -2.9141 -2.8939 -2.8939 -2.4007 -2.4007 1.1895 1.1895 1.5418 1.5418 1.5497 1.5497 2.6611 2.6611 2.6774 2.6774 3.0762 3.0762 3.6841 3.6841 3.7054 3.7054 3.8781 3.8781 5.6814 5.6814 5.8195 5.8195 7.7172 7.7172 8.2127 8.2127 8.8968 8.8968 9.4772 9.4772 9.6374 9.6374 10.8265 10.8265 10.9656 10.9656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2260 ( 6864 PWs) bands (ev): -8.2290 -8.2289 -6.1985 -6.1918 -6.1259 -6.1050 -5.1919 -5.1904 -5.1859 -5.1830 -5.1732 -5.1730 -5.1495 -5.1439 -5.1142 -5.0935 -5.0498 -5.0484 -3.2047 -3.1590 -3.0544 -3.0411 -3.0351 -3.0215 -3.0174 -3.0099 -2.9924 -2.9902 -2.9621 -2.9602 -2.9468 -2.9351 -2.9244 -2.9180 -2.9065 -2.8949 -2.3684 -2.3373 0.7238 0.7293 1.4241 1.4273 1.7387 1.7455 2.3860 2.4002 2.5915 2.5986 3.3536 3.3732 3.8941 3.8946 4.3782 4.3867 4.5878 4.6104 5.4521 5.4961 5.6065 5.6140 7.3283 7.3766 8.1493 8.2404 8.6832 8.7069 9.0082 9.1529 9.8262 9.8667 10.4907 10.5726 10.8102 10.9244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4521 ( 6869 PWs) bands (ev): -8.1662 -8.1662 -6.3004 -6.2987 -6.1055 -6.0942 -5.1903 -5.1893 -5.1773 -5.1761 -5.1677 -5.1647 -5.1594 -5.1519 -5.1363 -5.1238 -5.0688 -5.0680 -3.1631 -3.1359 -3.0572 -3.0392 -3.0381 -3.0365 -3.0098 -3.0040 -2.9881 -2.9837 -2.9752 -2.9680 -2.9506 -2.9448 -2.9330 -2.9278 -2.9106 -2.8963 -2.2604 -2.2441 0.1799 0.1825 1.2477 1.2489 1.8146 1.8161 2.4739 2.4791 2.6101 2.6137 3.8325 3.8444 4.3342 4.3413 4.8270 4.8672 5.1826 5.1924 5.3750 5.4214 5.8293 5.8427 7.0704 7.1079 7.6885 7.7734 8.3496 8.4087 8.7891 8.8406 9.0564 9.2651 9.7601 9.7919 10.0370 10.4013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2083 0.0878 ( 6864 PWs) bands (ev): -8.2290 -8.2289 -6.1985 -6.1918 -6.1259 -6.1050 -5.1919 -5.1904 -5.1859 -5.1830 -5.1732 -5.1730 -5.1495 -5.1439 -5.1142 -5.0935 -5.0498 -5.0484 -3.2047 -3.1590 -3.0544 -3.0411 -3.0351 -3.0215 -3.0174 -3.0099 -2.9924 -2.9902 -2.9621 -2.9602 -2.9468 -2.9351 -2.9244 -2.9180 -2.9065 -2.8949 -2.3684 -2.3373 0.7238 0.7293 1.4241 1.4273 1.7387 1.7455 2.3860 2.4002 2.5915 2.5986 3.3536 3.3732 3.8941 3.8946 4.3782 4.3867 4.5878 4.6104 5.4521 5.4961 5.6065 5.6140 7.3283 7.3766 8.1493 8.2404 8.6832 8.7069 9.0082 9.1529 9.8262 9.8667 10.4907 10.5726 10.8102 10.9244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2083 0.3138 ( 6853 PWs) bands (ev): -8.1901 -8.1895 -6.2115 -6.1949 -6.1642 -6.1275 -5.1897 -5.1876 -5.1840 -5.1825 -5.1688 -5.1684 -5.1527 -5.1507 -5.1466 -5.1070 -5.0902 -5.0489 -3.1961 -3.1560 -3.0754 -3.0441 -3.0334 -3.0154 -3.0102 -3.0056 -3.0029 -2.9906 -2.9723 -2.9626 -2.9448 -2.9410 -2.9325 -2.9253 -2.9121 -2.9003 -2.3293 -2.3015 0.5230 0.5287 1.3467 1.3620 1.4895 1.4922 2.1926 2.2132 2.9546 2.9642 3.8306 3.8315 4.4193 4.4407 4.7726 4.8179 4.9899 5.0679 5.1689 5.1789 5.4683 5.4986 6.9562 6.9576 7.9059 7.9428 8.7356 8.7470 8.8750 9.2523 9.2743 9.5386 9.9376 10.2211 10.4609 10.5218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2083 0.5398 ( 6874 PWs) bands (ev): -8.1355 -8.1344 -6.3075 -6.2971 -6.1564 -6.1386 -5.1902 -5.1865 -5.1792 -5.1746 -5.1678 -5.1629 -5.1615 -5.1562 -5.1442 -5.1163 -5.1027 -5.0634 -3.1668 -3.1202 -3.0680 -3.0446 -3.0315 -3.0287 -3.0172 -3.0004 -2.9938 -2.9852 -2.9814 -2.9703 -2.9525 -2.9493 -2.9391 -2.9214 -2.9115 -2.8943 -2.2237 -2.1946 0.2074 0.2110 1.2383 1.2547 1.5542 1.5611 2.2692 2.2951 3.0241 3.0298 3.9095 3.9334 4.4496 4.4925 4.8099 4.9057 5.1289 5.1734 5.3703 5.4241 5.8172 5.8425 6.9188 6.9681 7.5784 7.7312 8.3455 8.6118 8.9589 9.1325 9.2230 9.4782 9.7640 9.9022 10.1385 10.5849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2083-0.3643 ( 6870 PWs) bands (ev): -8.1436 -8.1427 -6.3220 -6.3135 -6.1588 -6.1426 -5.1914 -5.1863 -5.1804 -5.1775 -5.1717 -5.1681 -5.1586 -5.1494 -5.1238 -5.1032 -5.0863 -5.0513 -3.1534 -3.0962 -3.0539 -3.0467 -3.0376 -3.0325 -3.0153 -3.0051 -3.0005 -2.9861 -2.9747 -2.9660 -2.9508 -2.9431 -2.9298 -2.9170 -2.9019 -2.8930 -2.2077 -2.1733 0.2844 0.2904 1.3112 1.3288 1.6744 1.6750 2.1521 2.1781 2.8332 2.8579 3.5303 3.5606 4.1925 4.2382 4.7791 4.8548 5.0993 5.1373 5.5009 5.5681 5.7016 5.7772 7.0340 7.0797 7.5914 7.7816 8.5604 8.7139 9.0472 9.1833 9.4068 9.5906 10.1778 10.4067 10.4860 10.7292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2083-0.1383 ( 6866 PWs) bands (ev): -8.2026 -8.2022 -6.2439 -6.2233 -6.1590 -6.1385 -5.1916 -5.1886 -5.1854 -5.1798 -5.1744 -5.1739 -5.1543 -5.1445 -5.1027 -5.0842 -5.0698 -5.0318 -3.1766 -3.1291 -3.0492 -3.0443 -3.0344 -3.0229 -3.0199 -3.0109 -2.9899 -2.9876 -2.9709 -2.9541 -2.9440 -2.9366 -2.9247 -2.9067 -2.8991 -2.8951 -2.3065 -2.2666 0.6386 0.6438 1.4875 1.5030 1.8608 1.8764 1.9633 1.9711 2.5917 2.6247 3.2143 3.2603 4.0867 4.1176 4.3221 4.3626 4.8564 4.9121 5.3368 5.4503 5.6403 5.7369 7.3097 7.3366 7.7387 7.8689 8.6697 8.7509 9.1275 9.4283 9.9897 10.2884 10.4544 10.6514 10.9706 11.1116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4166 0.1755 ( 6869 PWs) bands (ev): -8.1662 -8.1662 -6.3004 -6.2987 -6.1055 -6.0942 -5.1903 -5.1893 -5.1773 -5.1761 -5.1677 -5.1647 -5.1594 -5.1519 -5.1363 -5.1238 -5.0688 -5.0680 -3.1631 -3.1359 -3.0572 -3.0392 -3.0381 -3.0365 -3.0098 -3.0040 -2.9881 -2.9837 -2.9752 -2.9680 -2.9506 -2.9448 -2.9330 -2.9278 -2.9106 -2.8963 -2.2604 -2.2441 0.1799 0.1825 1.2477 1.2489 1.8146 1.8161 2.4739 2.4791 2.6101 2.6137 3.8325 3.8444 4.3342 4.3413 4.8270 4.8672 5.1826 5.1924 5.3750 5.4214 5.8293 5.8427 7.0704 7.1079 7.6885 7.7734 8.3496 8.4087 8.7891 8.8406 9.0564 9.2651 9.7601 9.7919 10.0370 10.4013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4166 0.4015 ( 6874 PWs) bands (ev): -8.1355 -8.1344 -6.3075 -6.2971 -6.1564 -6.1386 -5.1902 -5.1865 -5.1792 -5.1746 -5.1678 -5.1629 -5.1615 -5.1562 -5.1442 -5.1163 -5.1027 -5.0634 -3.1668 -3.1202 -3.0680 -3.0446 -3.0315 -3.0287 -3.0172 -3.0004 -2.9938 -2.9852 -2.9814 -2.9703 -2.9525 -2.9493 -2.9391 -2.9214 -2.9115 -2.8943 -2.2237 -2.1946 0.2074 0.2110 1.2383 1.2547 1.5542 1.5611 2.2692 2.2951 3.0241 3.0298 3.9095 3.9334 4.4496 4.4925 4.8099 4.9057 5.1289 5.1734 5.3703 5.4241 5.8172 5.8425 6.9188 6.9681 7.5784 7.7312 8.3455 8.6118 8.9589 9.1325 9.2230 9.4782 9.7640 9.9022 10.1385 10.5850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4166 0.6276 ( 6870 PWs) bands (ev): -8.0898 -8.0887 -6.3538 -6.3438 -6.2089 -6.1993 -5.1871 -5.1862 -5.1801 -5.1779 -5.1718 -5.1690 -5.1563 -5.1515 -5.1382 -5.1215 -5.0906 -5.0659 -3.1234 -3.1226 -3.0557 -3.0488 -3.0380 -3.0310 -3.0139 -3.0025 -3.0011 -2.9805 -2.9748 -2.9673 -2.9644 -2.9375 -2.9325 -2.9246 -2.9107 -2.8947 -2.1233 -2.1082 0.2753 0.2803 1.1986 1.2071 1.4279 1.4419 2.3590 2.3775 2.9363 2.9480 3.6594 3.6700 4.4062 4.4238 4.6020 4.6381 5.0553 5.1017 5.5418 5.5999 6.0168 6.0398 6.8096 6.8155 7.8243 7.8949 8.8524 8.8730 9.1831 9.4237 9.5578 9.5790 10.0895 10.2727 10.4956 10.5262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4166-0.2766 ( 6868 PWs) bands (ev): -8.0948 -8.0942 -6.3622 -6.3587 -6.2089 -6.1966 -5.1902 -5.1834 -5.1806 -5.1772 -5.1745 -5.1714 -5.1573 -5.1494 -5.1236 -5.1195 -5.0768 -5.0582 -3.1384 -3.0742 -3.0536 -3.0460 -3.0419 -3.0307 -3.0275 -3.0120 -3.0012 -2.9789 -2.9675 -2.9560 -2.9534 -2.9429 -2.9379 -2.9169 -2.9048 -2.8956 -2.1213 -2.0928 0.3714 0.3764 1.2470 1.2627 1.4130 1.4166 2.2601 2.2936 2.7798 2.8270 3.5661 3.5806 4.1735 4.2707 4.6982 4.7645 4.9057 4.9705 5.6870 5.7036 5.9078 5.9208 6.9150 6.9496 7.7758 7.9977 8.7717 8.8306 9.1839 9.4464 9.6585 9.9091 10.1717 10.3724 10.5166 10.7672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4166-0.0505 ( 6870 PWs) bands (ev): -8.1436 -8.1427 -6.3220 -6.3135 -6.1588 -6.1426 -5.1914 -5.1863 -5.1804 -5.1775 -5.1717 -5.1681 -5.1586 -5.1494 -5.1238 -5.1032 -5.0863 -5.0513 -3.1534 -3.0962 -3.0539 -3.0467 -3.0376 -3.0325 -3.0153 -3.0051 -3.0005 -2.9861 -2.9747 -2.9660 -2.9508 -2.9431 -2.9298 -2.9170 -2.9019 -2.8930 -2.2077 -2.1733 0.2844 0.2904 1.3112 1.3288 1.6744 1.6750 2.1521 2.1781 2.8332 2.8579 3.5303 3.5606 4.1925 4.2382 4.7791 4.8548 5.0993 5.1373 5.5009 5.5681 5.7016 5.7772 7.0340 7.0797 7.5914 7.7816 8.5604 8.7139 9.0472 9.1833 9.4068 9.5906 10.1778 10.4067 10.4860 10.7292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0583 0.0878 ( 6864 PWs) bands (ev): -8.2290 -8.2289 -6.1985 -6.1918 -6.1259 -6.1050 -5.1919 -5.1904 -5.1859 -5.1830 -5.1732 -5.1730 -5.1495 -5.1439 -5.1142 -5.0935 -5.0498 -5.0484 -3.2047 -3.1590 -3.0544 -3.0411 -3.0351 -3.0215 -3.0174 -3.0099 -2.9924 -2.9902 -2.9621 -2.9602 -2.9468 -2.9351 -2.9244 -2.9180 -2.9065 -2.8949 -2.3684 -2.3373 0.7238 0.7293 1.4241 1.4273 1.7387 1.7455 2.3860 2.4002 2.5915 2.5986 3.3536 3.3732 3.8941 3.8946 4.3782 4.3867 4.5878 4.6104 5.4521 5.4961 5.6065 5.6140 7.3283 7.3766 8.1493 8.2404 8.6832 8.7069 9.0082 9.1529 9.8262 9.8667 10.4907 10.5726 10.8102 10.9244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0583 0.3138 ( 6853 PWs) bands (ev): -8.1901 -8.1895 -6.2115 -6.1949 -6.1642 -6.1275 -5.1897 -5.1876 -5.1840 -5.1825 -5.1688 -5.1684 -5.1527 -5.1507 -5.1466 -5.1070 -5.0902 -5.0489 -3.1961 -3.1560 -3.0754 -3.0441 -3.0334 -3.0154 -3.0102 -3.0056 -3.0029 -2.9906 -2.9723 -2.9626 -2.9448 -2.9410 -2.9325 -2.9253 -2.9121 -2.9003 -2.3293 -2.3015 0.5230 0.5287 1.3467 1.3620 1.4895 1.4922 2.1926 2.2132 2.9546 2.9642 3.8306 3.8315 4.4193 4.4407 4.7726 4.8179 4.9899 5.0679 5.1689 5.1789 5.4683 5.4986 6.9562 6.9576 7.9059 7.9428 8.7356 8.7470 8.8750 9.2523 9.2743 9.5386 9.9376 10.2211 10.4609 10.5218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0583 0.5398 ( 6874 PWs) bands (ev): -8.1355 -8.1344 -6.3075 -6.2971 -6.1564 -6.1386 -5.1902 -5.1865 -5.1792 -5.1746 -5.1678 -5.1629 -5.1615 -5.1562 -5.1442 -5.1163 -5.1027 -5.0634 -3.1668 -3.1202 -3.0680 -3.0446 -3.0315 -3.0287 -3.0172 -3.0004 -2.9938 -2.9852 -2.9814 -2.9703 -2.9525 -2.9493 -2.9391 -2.9214 -2.9115 -2.8943 -2.2237 -2.1946 0.2074 0.2110 1.2383 1.2547 1.5542 1.5611 2.2692 2.2951 3.0241 3.0298 3.9095 3.9334 4.4496 4.4925 4.8099 4.9057 5.1289 5.1734 5.3703 5.4241 5.8172 5.8425 6.9188 6.9681 7.5784 7.7312 8.3455 8.6118 8.9589 9.1325 9.2230 9.4782 9.7640 9.9022 10.1385 10.5850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0583-0.3643 ( 6870 PWs) bands (ev): -8.1436 -8.1427 -6.3220 -6.3135 -6.1588 -6.1426 -5.1914 -5.1863 -5.1804 -5.1775 -5.1717 -5.1681 -5.1586 -5.1494 -5.1238 -5.1032 -5.0863 -5.0513 -3.1534 -3.0962 -3.0539 -3.0467 -3.0376 -3.0325 -3.0153 -3.0051 -3.0005 -2.9861 -2.9747 -2.9660 -2.9508 -2.9431 -2.9298 -2.9170 -2.9019 -2.8930 -2.2077 -2.1733 0.2844 0.2904 1.3112 1.3288 1.6744 1.6750 2.1521 2.1781 2.8332 2.8579 3.5303 3.5606 4.1925 4.2382 4.7791 4.8548 5.0993 5.1373 5.5009 5.5681 5.7016 5.7772 7.0340 7.0797 7.5914 7.7816 8.5604 8.7139 9.0472 9.1833 9.4068 9.5906 10.1778 10.4067 10.4860 10.7293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0583-0.1383 ( 6866 PWs) bands (ev): -8.2026 -8.2022 -6.2439 -6.2233 -6.1590 -6.1385 -5.1916 -5.1886 -5.1854 -5.1798 -5.1744 -5.1739 -5.1543 -5.1445 -5.1027 -5.0842 -5.0698 -5.0318 -3.1766 -3.1291 -3.0492 -3.0443 -3.0344 -3.0229 -3.0199 -3.0109 -2.9899 -2.9876 -2.9709 -2.9541 -2.9440 -2.9366 -2.9247 -2.9067 -2.8991 -2.8951 -2.3065 -2.2666 0.6386 0.6438 1.4875 1.5030 1.8608 1.8764 1.9633 1.9711 2.5917 2.6247 3.2143 3.2603 4.0867 4.1176 4.3221 4.3626 4.8564 4.9121 5.3368 5.4503 5.6403 5.7369 7.3097 7.3366 7.7387 7.8689 8.6697 8.7509 9.1275 9.4283 9.9897 10.2884 10.4544 10.6514 10.9706 11.1116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2666 0.1755 ( 6853 PWs) bands (ev): -8.1901 -8.1895 -6.2115 -6.1949 -6.1642 -6.1275 -5.1897 -5.1876 -5.1840 -5.1825 -5.1688 -5.1684 -5.1527 -5.1507 -5.1466 -5.1070 -5.0902 -5.0489 -3.1961 -3.1560 -3.0754 -3.0441 -3.0334 -3.0154 -3.0102 -3.0056 -3.0029 -2.9906 -2.9723 -2.9626 -2.9448 -2.9410 -2.9325 -2.9253 -2.9121 -2.9003 -2.3293 -2.3015 0.5230 0.5287 1.3467 1.3620 1.4895 1.4922 2.1926 2.2132 2.9546 2.9642 3.8306 3.8315 4.4193 4.4407 4.7726 4.8179 4.9899 5.0679 5.1689 5.1789 5.4683 5.4986 6.9562 6.9576 7.9059 7.9428 8.7356 8.7470 8.8750 9.2523 9.2743 9.5386 9.9376 10.2211 10.4609 10.5218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2666 0.4015 ( 6870 PWs) bands (ev): -8.1526 -8.1526 -6.2133 -6.2098 -6.2098 -6.1690 -5.1869 -5.1842 -5.1842 -5.1822 -5.1645 -5.1645 -5.1600 -5.1579 -5.1579 -5.1121 -5.1121 -5.0722 -3.1852 -3.1852 -3.1003 -3.0396 -3.0396 -3.0159 -3.0159 -2.9982 -2.9856 -2.9781 -2.9781 -2.9733 -2.9403 -2.9395 -2.9395 -2.9304 -2.9304 -2.8926 -2.2682 -2.2682 0.6801 0.6801 1.1933 1.2025 1.2025 1.2096 2.7181 2.7261 2.7261 2.7532 4.3521 4.3521 4.5787 4.5787 4.7023 4.7211 4.7690 4.7690 5.2338 5.2338 5.3187 5.3479 6.3434 6.3434 8.5671 8.5671 8.7390 8.9045 9.1938 9.1938 9.4179 9.4179 10.1035 10.1593 10.1593 10.2954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2666 0.6276 ( 6872 PWs) bands (ev): -8.1062 -8.1061 -6.3178 -6.3121 -6.2010 -6.1892 -5.1884 -5.1844 -5.1800 -5.1788 -5.1707 -5.1692 -5.1565 -5.1538 -5.1364 -5.1184 -5.1015 -5.0862 -3.1702 -3.1417 -3.0790 -3.0419 -3.0403 -3.0311 -3.0220 -2.9943 -2.9897 -2.9884 -2.9744 -2.9636 -2.9495 -2.9493 -2.9297 -2.9277 -2.9150 -2.8866 -2.1636 -2.1431 0.5332 0.5356 1.0730 1.0811 1.4184 1.4207 2.7035 2.7036 2.7481 2.7655 3.8338 3.8557 4.1533 4.1786 4.5126 4.5160 5.2195 5.2285 5.3859 5.4352 5.4969 5.5092 6.7297 6.7574 8.1204 8.1715 9.1016 9.1088 9.2574 9.3193 9.7066 9.9074 10.2386 10.3462 10.4793 10.6938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2666-0.2766 ( 6858 PWs) bands (ev): -8.1180 -8.1171 -6.3312 -6.3250 -6.1932 -6.1913 -5.1917 -5.1854 -5.1795 -5.1777 -5.1740 -5.1701 -5.1609 -5.1486 -5.1031 -5.1029 -5.0965 -5.0697 -3.1344 -3.1170 -3.0489 -3.0453 -3.0428 -3.0341 -3.0138 -3.0044 -3.0017 -2.9978 -2.9711 -2.9668 -2.9478 -2.9425 -2.9331 -2.9209 -2.8931 -2.8895 -2.1463 -2.1324 0.5216 0.5245 1.0923 1.1025 1.6354 1.6357 2.2683 2.2858 2.5958 2.6138 3.5594 3.5710 4.1436 4.1817 4.5071 4.5746 5.2801 5.3422 5.5081 5.5091 5.8694 5.8977 6.8967 6.9409 7.6588 7.7414 8.7845 8.8561 9.2641 9.2910 9.7147 9.9367 10.3655 10.3675 10.7056 10.9474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2666-0.0505 ( 6865 PWs) bands (ev): -8.1707 -8.1696 -6.2396 -6.2209 -6.1967 -6.1870 -5.1904 -5.1891 -5.1822 -5.1799 -5.1728 -5.1723 -5.1553 -5.1470 -5.1212 -5.0897 -5.0870 -5.0429 -3.1525 -3.1298 -3.0515 -3.0439 -3.0336 -3.0271 -3.0148 -3.0108 -2.9929 -2.9912 -2.9826 -2.9598 -2.9473 -2.9417 -2.9326 -2.9085 -2.9008 -2.8948 -2.2517 -2.2325 0.4975 0.4996 1.3072 1.3241 1.7465 1.7484 1.9331 1.9375 2.7154 2.7442 3.5156 3.5201 4.3295 4.3407 4.6649 4.7242 5.1447 5.1530 5.3135 5.3137 5.7593 5.8097 7.1610 7.1997 7.5908 7.6258 8.6583 8.7077 9.1679 9.4407 9.5104 9.8408 10.1542 10.4024 10.5269 10.8720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4749 0.2633 ( 6874 PWs) bands (ev): -8.1355 -8.1344 -6.3075 -6.2971 -6.1564 -6.1386 -5.1902 -5.1865 -5.1792 -5.1746 -5.1678 -5.1629 -5.1615 -5.1562 -5.1442 -5.1163 -5.1027 -5.0634 -3.1668 -3.1202 -3.0680 -3.0446 -3.0315 -3.0287 -3.0172 -3.0004 -2.9938 -2.9852 -2.9814 -2.9703 -2.9525 -2.9493 -2.9391 -2.9214 -2.9115 -2.8943 -2.2237 -2.1946 0.2074 0.2110 1.2383 1.2547 1.5542 1.5611 2.2692 2.2951 3.0241 3.0298 3.9095 3.9334 4.4496 4.4925 4.8099 4.9057 5.1289 5.1734 5.3703 5.4241 5.8172 5.8425 6.9188 6.9681 7.5784 7.7312 8.3455 8.6118 8.9589 9.1325 9.2230 9.4782 9.7640 9.9022 10.1384 10.5850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4749 0.4893 ( 6872 PWs) bands (ev): -8.1062 -8.1061 -6.3178 -6.3121 -6.2010 -6.1892 -5.1884 -5.1844 -5.1800 -5.1788 -5.1707 -5.1692 -5.1565 -5.1538 -5.1364 -5.1184 -5.1015 -5.0862 -3.1702 -3.1417 -3.0790 -3.0419 -3.0403 -3.0311 -3.0220 -2.9943 -2.9897 -2.9884 -2.9744 -2.9636 -2.9495 -2.9493 -2.9297 -2.9277 -2.9150 -2.8866 -2.1636 -2.1431 0.5332 0.5356 1.0730 1.0811 1.4184 1.4207 2.7035 2.7036 2.7481 2.7655 3.8338 3.8557 4.1533 4.1786 4.5126 4.5160 5.2195 5.2285 5.3859 5.4352 5.4969 5.5092 6.7297 6.7574 8.1204 8.1715 9.1016 9.1088 9.2574 9.3193 9.7066 9.9074 10.2386 10.3462 10.4793 10.6938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4749 0.7153 ( 6878 PWs) bands (ev): -8.0648 -8.0642 -6.3478 -6.3430 -6.2522 -6.2405 -5.1891 -5.1860 -5.1789 -5.1780 -5.1766 -5.1718 -5.1543 -5.1498 -5.1285 -5.1219 -5.1098 -5.0841 -3.1523 -3.1345 -3.0651 -3.0469 -3.0452 -3.0301 -3.0248 -2.9996 -2.9931 -2.9885 -2.9717 -2.9642 -2.9496 -2.9447 -2.9258 -2.9193 -2.9160 -2.8922 -2.0883 -2.0608 0.6334 0.6392 1.0311 1.0319 1.3178 1.3256 2.6200 2.6334 2.6679 2.7193 3.3402 3.3545 4.2193 4.2682 4.5468 4.5750 5.2038 5.2335 5.5847 5.6945 5.8231 5.8998 6.8627 6.8884 8.1575 8.2416 8.8577 8.8679 9.6569 9.6961 9.8482 9.8751 10.3185 10.4738 10.6430 10.7282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4749-0.1888 ( 6862 PWs) bands (ev): -8.0708 -8.0688 -6.3436 -6.3393 -6.2431 -6.2323 -5.1912 -5.1866 -5.1789 -5.1769 -5.1738 -5.1690 -5.1596 -5.1515 -5.1297 -5.1220 -5.0964 -5.0790 -3.1417 -3.0949 -3.0545 -3.0471 -3.0401 -3.0359 -3.0208 -3.0083 -2.9983 -2.9898 -2.9733 -2.9625 -2.9508 -2.9458 -2.9379 -2.9181 -2.9087 -2.9034 -2.1023 -2.0697 0.3954 0.4089 0.9295 0.9353 1.5783 1.5935 2.2841 2.3138 2.8037 2.8438 3.2472 3.2633 4.4892 4.5909 4.8142 4.8979 5.4370 5.4814 5.6446 5.7508 6.0939 6.1462 6.8564 6.9279 7.7067 7.8151 8.4886 8.6004 9.2207 9.2824 9.6071 9.7528 9.9982 10.2435 10.5251 10.7104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4749 0.0372 ( 6873 PWs) bands (ev): -8.1153 -8.1130 -6.3025 -6.2909 -6.2034 -6.1851 -5.1915 -5.1854 -5.1822 -5.1764 -5.1688 -5.1660 -5.1563 -5.1516 -5.1427 -5.1161 -5.1022 -5.0631 -3.1486 -3.0881 -3.0527 -3.0488 -3.0342 -3.0280 -3.0176 -3.0128 -2.9944 -2.9901 -2.9843 -2.9658 -2.9595 -2.9486 -2.9429 -2.9235 -2.9053 -2.8986 -2.1788 -2.1469 0.1722 0.1815 1.1249 1.1338 1.5700 1.6016 2.0937 2.1370 3.0571 3.0933 3.5452 3.5559 4.6744 4.7875 4.9060 5.0516 5.4185 5.4736 5.6118 5.6972 5.9926 6.0357 6.9226 7.0833 7.4692 7.5455 7.9759 8.3187 8.9125 9.1597 9.1976 9.4488 9.6359 9.7746 10.3524 10.6055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1687 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3584-0.0878 ( 6870 PWs) bands (ev): -8.1436 -8.1427 -6.3220 -6.3135 -6.1588 -6.1426 -5.1914 -5.1863 -5.1804 -5.1775 -5.1717 -5.1681 -5.1586 -5.1494 -5.1238 -5.1032 -5.0863 -5.0513 -3.1534 -3.0962 -3.0539 -3.0467 -3.0376 -3.0325 -3.0153 -3.0051 -3.0005 -2.9861 -2.9747 -2.9660 -2.9508 -2.9431 -2.9298 -2.9170 -2.9019 -2.8930 -2.2077 -2.1733 0.2844 0.2904 1.3112 1.3288 1.6744 1.6750 2.1521 2.1781 2.8332 2.8579 3.5303 3.5606 4.1925 4.2382 4.7791 4.8548 5.0993 5.1373 5.5009 5.5681 5.7016 5.7772 7.0340 7.0797 7.5914 7.7816 8.5604 8.7139 9.0472 9.1833 9.4068 9.5906 10.1778 10.4067 10.4860 10.7290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3584 0.1383 ( 6858 PWs) bands (ev): -8.1180 -8.1171 -6.3312 -6.3250 -6.1932 -6.1913 -5.1917 -5.1854 -5.1795 -5.1777 -5.1740 -5.1701 -5.1609 -5.1486 -5.1031 -5.1029 -5.0965 -5.0697 -3.1344 -3.1170 -3.0489 -3.0453 -3.0428 -3.0341 -3.0138 -3.0044 -3.0017 -2.9978 -2.9711 -2.9668 -2.9478 -2.9425 -2.9331 -2.9209 -2.8931 -2.8895 -2.1463 -2.1324 0.5216 0.5245 1.0923 1.1025 1.6354 1.6357 2.2683 2.2858 2.5958 2.6138 3.5594 3.5710 4.1436 4.1817 4.5071 4.5746 5.2801 5.3422 5.5081 5.5091 5.8694 5.8977 6.8967 6.9409 7.6588 7.7414 8.7845 8.8561 9.2641 9.2910 9.7147 9.9367 10.3655 10.3675 10.7056 10.9474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3584 0.3643 ( 6862 PWs) bands (ev): -8.0708 -8.0688 -6.3436 -6.3393 -6.2431 -6.2323 -5.1912 -5.1866 -5.1789 -5.1769 -5.1738 -5.1690 -5.1596 -5.1515 -5.1297 -5.1220 -5.0964 -5.0790 -3.1417 -3.0949 -3.0545 -3.0471 -3.0401 -3.0359 -3.0208 -3.0083 -2.9983 -2.9898 -2.9733 -2.9625 -2.9508 -2.9458 -2.9379 -2.9181 -2.9087 -2.9034 -2.1023 -2.0697 0.3954 0.4089 0.9295 0.9353 1.5783 1.5935 2.2841 2.3138 2.8037 2.8438 3.2472 3.2633 4.4892 4.5909 4.8142 4.8979 5.4370 5.4814 5.6446 5.7508 6.0939 6.1462 6.8564 6.9279 7.7067 7.8151 8.4886 8.6004 9.2207 9.2824 9.6071 9.7528 9.9982 10.2435 10.5251 10.7103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3584-0.5398 ( 6866 PWs) bands (ev): -8.0691 -8.0662 -6.3255 -6.3150 -6.2421 -6.2398 -5.1901 -5.1884 -5.1785 -5.1776 -5.1704 -5.1630 -5.1578 -5.1535 -5.1456 -5.1345 -5.0942 -5.0868 -3.1313 -3.0999 -3.0560 -3.0509 -3.0326 -3.0306 -3.0149 -3.0051 -3.0048 -2.9825 -2.9774 -2.9672 -2.9581 -2.9542 -2.9402 -2.9354 -2.9094 -2.9062 -2.1117 -2.0882 0.2017 0.2148 0.8557 0.8634 1.6348 1.6451 2.2859 2.2968 2.9518 2.9784 3.4063 3.4137 4.7947 4.8088 4.9086 4.9530 5.6251 5.8105 5.9362 5.9671 6.2480 6.3428 6.5938 6.6969 7.5913 7.5954 7.7969 8.2119 9.1458 9.1731 9.3735 9.4624 10.0122 10.1655 10.2131 10.3864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3584-0.3138 ( 6873 PWs) bands (ev): -8.1153 -8.1130 -6.3025 -6.2909 -6.2034 -6.1851 -5.1915 -5.1854 -5.1822 -5.1764 -5.1688 -5.1660 -5.1563 -5.1516 -5.1427 -5.1161 -5.1022 -5.0631 -3.1486 -3.0881 -3.0527 -3.0488 -3.0342 -3.0280 -3.0176 -3.0128 -2.9944 -2.9901 -2.9843 -2.9658 -2.9595 -2.9486 -2.9429 -2.9235 -2.9053 -2.8986 -2.1788 -2.1469 0.1722 0.1815 1.1249 1.1338 1.5700 1.6016 2.0937 2.1370 3.0571 3.0933 3.5452 3.5559 4.6744 4.7875 4.9060 5.0516 5.4185 5.4736 5.6118 5.6972 5.9926 6.0357 6.9226 7.0833 7.4692 7.5455 7.9759 8.3187 8.9125 9.1597 9.1976 9.4488 9.6359 9.7746 10.3524 10.6055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1687 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1501 0.0000 ( 6866 PWs) bands (ev): -8.2026 -8.2022 -6.2439 -6.2233 -6.1590 -6.1385 -5.1916 -5.1886 -5.1854 -5.1798 -5.1744 -5.1739 -5.1543 -5.1445 -5.1027 -5.0842 -5.0698 -5.0318 -3.1766 -3.1291 -3.0492 -3.0443 -3.0344 -3.0229 -3.0199 -3.0109 -2.9899 -2.9876 -2.9709 -2.9541 -2.9440 -2.9366 -2.9247 -2.9067 -2.8991 -2.8951 -2.3065 -2.2666 0.6386 0.6438 1.4875 1.5030 1.8608 1.8764 1.9633 1.9711 2.5917 2.6247 3.2143 3.2603 4.0867 4.1176 4.3221 4.3626 4.8564 4.9121 5.3368 5.4503 5.6403 5.7369 7.3097 7.3366 7.7387 7.8689 8.6697 8.7509 9.1275 9.4283 9.9897 10.2884 10.4544 10.6514 10.9706 11.1116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1501 0.2260 ( 6865 PWs) bands (ev): -8.1707 -8.1696 -6.2396 -6.2209 -6.1967 -6.1870 -5.1904 -5.1891 -5.1822 -5.1799 -5.1728 -5.1723 -5.1553 -5.1470 -5.1212 -5.0897 -5.0870 -5.0429 -3.1525 -3.1298 -3.0515 -3.0439 -3.0336 -3.0271 -3.0148 -3.0108 -2.9929 -2.9912 -2.9826 -2.9598 -2.9473 -2.9417 -2.9326 -2.9085 -2.9008 -2.8948 -2.2517 -2.2325 0.4975 0.4996 1.3072 1.3241 1.7465 1.7484 1.9331 1.9375 2.7154 2.7442 3.5156 3.5201 4.3295 4.3407 4.6649 4.7242 5.1447 5.1530 5.3135 5.3137 5.7593 5.8097 7.1610 7.1997 7.5908 7.6258 8.6583 8.7077 9.1679 9.4407 9.5104 9.8408 10.1542 10.4024 10.5269 10.8720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1501 0.4521 ( 6873 PWs) bands (ev): -8.1153 -8.1130 -6.3025 -6.2909 -6.2034 -6.1851 -5.1915 -5.1854 -5.1822 -5.1764 -5.1688 -5.1660 -5.1563 -5.1516 -5.1427 -5.1161 -5.1022 -5.0631 -3.1486 -3.0881 -3.0527 -3.0488 -3.0342 -3.0280 -3.0176 -3.0128 -2.9944 -2.9901 -2.9843 -2.9658 -2.9595 -2.9486 -2.9429 -2.9235 -2.9053 -2.8986 -2.1788 -2.1469 0.1722 0.1815 1.1249 1.1338 1.5700 1.6016 2.0937 2.1370 3.0571 3.0933 3.5452 3.5559 4.6744 4.7875 4.9060 5.0516 5.4185 5.4736 5.6118 5.6972 5.9926 6.0357 6.9226 7.0833 7.4692 7.5455 7.9759 8.3187 8.9125 9.1597 9.1976 9.4488 9.6359 9.7746 10.3524 10.6054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1687 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1501-0.4521 ( 6873 PWs) bands (ev): -8.1153 -8.1130 -6.3025 -6.2909 -6.2034 -6.1851 -5.1915 -5.1854 -5.1822 -5.1764 -5.1688 -5.1660 -5.1563 -5.1516 -5.1427 -5.1161 -5.1022 -5.0631 -3.1486 -3.0881 -3.0527 -3.0488 -3.0342 -3.0280 -3.0176 -3.0128 -2.9944 -2.9901 -2.9843 -2.9658 -2.9595 -2.9486 -2.9429 -2.9235 -2.9053 -2.8986 -2.1788 -2.1469 0.1722 0.1815 1.1249 1.1338 1.5700 1.6016 2.0937 2.1370 3.0571 3.0933 3.5452 3.5559 4.6744 4.7875 4.9060 5.0516 5.4185 5.4736 5.6118 5.6972 5.9926 6.0357 6.9226 7.0833 7.4692 7.5455 7.9759 8.3187 8.9125 9.1597 9.1976 9.4488 9.6359 9.7746 10.3524 10.6055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1687 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1501-0.2260 ( 6865 PWs) bands (ev): -8.1707 -8.1696 -6.2396 -6.2209 -6.1967 -6.1870 -5.1904 -5.1891 -5.1822 -5.1799 -5.1728 -5.1723 -5.1553 -5.1470 -5.1212 -5.0897 -5.0870 -5.0429 -3.1525 -3.1298 -3.0515 -3.0439 -3.0336 -3.0271 -3.0148 -3.0108 -2.9929 -2.9912 -2.9826 -2.9598 -2.9473 -2.9417 -2.9326 -2.9085 -2.9008 -2.8948 -2.2517 -2.2325 0.4975 0.4996 1.3072 1.3241 1.7465 1.7484 1.9331 1.9375 2.7154 2.7442 3.5156 3.5201 4.3295 4.3407 4.6649 4.7242 5.1447 5.1530 5.3135 5.3137 5.7593 5.8097 7.1610 7.1997 7.5908 7.6258 8.6583 8.7077 9.1679 9.4407 9.5104 9.8408 10.1542 10.4024 10.5269 10.8720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1165 0.1755 ( 6869 PWs) bands (ev): -8.1662 -8.1662 -6.3004 -6.2987 -6.1055 -6.0942 -5.1903 -5.1893 -5.1773 -5.1761 -5.1677 -5.1647 -5.1594 -5.1519 -5.1363 -5.1238 -5.0688 -5.0680 -3.1631 -3.1359 -3.0572 -3.0392 -3.0381 -3.0365 -3.0098 -3.0040 -2.9881 -2.9837 -2.9752 -2.9680 -2.9506 -2.9448 -2.9330 -2.9278 -2.9106 -2.8963 -2.2604 -2.2441 0.1799 0.1825 1.2477 1.2489 1.8146 1.8161 2.4739 2.4791 2.6101 2.6137 3.8325 3.8444 4.3342 4.3413 4.8270 4.8672 5.1826 5.1924 5.3750 5.4214 5.8293 5.8427 7.0704 7.1079 7.6885 7.7734 8.3496 8.4087 8.7891 8.8406 9.0564 9.2651 9.7601 9.7919 10.0370 10.4013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1165 0.4015 ( 6874 PWs) bands (ev): -8.1355 -8.1344 -6.3075 -6.2971 -6.1564 -6.1386 -5.1902 -5.1865 -5.1792 -5.1746 -5.1678 -5.1629 -5.1615 -5.1562 -5.1442 -5.1163 -5.1027 -5.0634 -3.1668 -3.1202 -3.0680 -3.0446 -3.0315 -3.0287 -3.0172 -3.0004 -2.9938 -2.9852 -2.9814 -2.9703 -2.9525 -2.9493 -2.9391 -2.9214 -2.9115 -2.8943 -2.2237 -2.1946 0.2074 0.2110 1.2383 1.2547 1.5542 1.5611 2.2692 2.2951 3.0241 3.0298 3.9095 3.9334 4.4496 4.4925 4.8099 4.9057 5.1289 5.1734 5.3703 5.4241 5.8172 5.8425 6.9188 6.9681 7.5784 7.7312 8.3455 8.6118 8.9589 9.1325 9.2230 9.4782 9.7640 9.9022 10.1384 10.5849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1165 0.6276 ( 6870 PWs) bands (ev): -8.0898 -8.0887 -6.3538 -6.3438 -6.2089 -6.1993 -5.1871 -5.1862 -5.1801 -5.1779 -5.1718 -5.1690 -5.1563 -5.1515 -5.1382 -5.1215 -5.0906 -5.0659 -3.1234 -3.1226 -3.0557 -3.0488 -3.0380 -3.0310 -3.0139 -3.0025 -3.0011 -2.9805 -2.9748 -2.9673 -2.9644 -2.9375 -2.9325 -2.9246 -2.9107 -2.8947 -2.1233 -2.1082 0.2753 0.2803 1.1986 1.2071 1.4279 1.4419 2.3590 2.3775 2.9363 2.9480 3.6594 3.6700 4.4062 4.4238 4.6020 4.6381 5.0553 5.1017 5.5418 5.5999 6.0168 6.0398 6.8096 6.8155 7.8243 7.8949 8.8524 8.8730 9.1831 9.4237 9.5578 9.5790 10.0895 10.2727 10.4956 10.5262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1165-0.2766 ( 6868 PWs) bands (ev): -8.0948 -8.0942 -6.3622 -6.3587 -6.2088 -6.1966 -5.1902 -5.1834 -5.1806 -5.1772 -5.1745 -5.1714 -5.1573 -5.1494 -5.1236 -5.1195 -5.0768 -5.0582 -3.1384 -3.0742 -3.0536 -3.0460 -3.0419 -3.0307 -3.0275 -3.0120 -3.0012 -2.9789 -2.9675 -2.9560 -2.9534 -2.9429 -2.9379 -2.9169 -2.9048 -2.8956 -2.1213 -2.0928 0.3714 0.3764 1.2470 1.2627 1.4130 1.4166 2.2601 2.2936 2.7798 2.8270 3.5661 3.5806 4.1735 4.2707 4.6982 4.7645 4.9057 4.9705 5.6870 5.7036 5.9078 5.9208 6.9150 6.9496 7.7758 7.9977 8.7717 8.8306 9.1839 9.4464 9.6585 9.9091 10.1717 10.3724 10.5166 10.7674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1165-0.0505 ( 6870 PWs) bands (ev): -8.1436 -8.1427 -6.3220 -6.3135 -6.1588 -6.1426 -5.1914 -5.1863 -5.1804 -5.1775 -5.1717 -5.1681 -5.1586 -5.1494 -5.1238 -5.1032 -5.0863 -5.0513 -3.1534 -3.0962 -3.0539 -3.0467 -3.0376 -3.0325 -3.0153 -3.0051 -3.0005 -2.9861 -2.9747 -2.9660 -2.9508 -2.9431 -2.9298 -2.9170 -2.9019 -2.8930 -2.2077 -2.1733 0.2844 0.2904 1.3112 1.3288 1.6744 1.6750 2.1521 2.1781 2.8332 2.8579 3.5303 3.5606 4.1925 4.2382 4.7791 4.8548 5.0993 5.1373 5.5009 5.5681 5.7016 5.7772 7.0340 7.0797 7.5914 7.7816 8.5604 8.7139 9.0472 9.1833 9.4068 9.5906 10.1778 10.4067 10.4860 10.7290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3248 0.2633 ( 6874 PWs) bands (ev): -8.1355 -8.1344 -6.3075 -6.2971 -6.1564 -6.1386 -5.1902 -5.1865 -5.1792 -5.1746 -5.1678 -5.1629 -5.1615 -5.1562 -5.1442 -5.1163 -5.1027 -5.0634 -3.1668 -3.1202 -3.0680 -3.0446 -3.0315 -3.0287 -3.0172 -3.0004 -2.9938 -2.9852 -2.9814 -2.9703 -2.9525 -2.9493 -2.9391 -2.9214 -2.9115 -2.8943 -2.2237 -2.1946 0.2074 0.2110 1.2383 1.2547 1.5542 1.5611 2.2692 2.2951 3.0241 3.0298 3.9095 3.9334 4.4496 4.4925 4.8099 4.9057 5.1289 5.1734 5.3703 5.4241 5.8172 5.8425 6.9188 6.9681 7.5784 7.7312 8.3455 8.6118 8.9589 9.1325 9.2230 9.4782 9.7640 9.9022 10.1385 10.5850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3248 0.4893 ( 6872 PWs) bands (ev): -8.1062 -8.1061 -6.3178 -6.3121 -6.2010 -6.1892 -5.1884 -5.1844 -5.1800 -5.1788 -5.1707 -5.1692 -5.1565 -5.1538 -5.1364 -5.1184 -5.1015 -5.0862 -3.1702 -3.1417 -3.0790 -3.0419 -3.0403 -3.0311 -3.0220 -2.9943 -2.9897 -2.9884 -2.9744 -2.9636 -2.9495 -2.9493 -2.9297 -2.9277 -2.9150 -2.8866 -2.1636 -2.1431 0.5332 0.5356 1.0730 1.0811 1.4184 1.4207 2.7035 2.7036 2.7481 2.7655 3.8338 3.8557 4.1533 4.1786 4.5126 4.5160 5.2195 5.2285 5.3859 5.4352 5.4969 5.5092 6.7297 6.7574 8.1204 8.1715 9.1016 9.1088 9.2574 9.3193 9.7066 9.9074 10.2386 10.3462 10.4793 10.6939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3248 0.7153 ( 6878 PWs) bands (ev): -8.0648 -8.0642 -6.3478 -6.3430 -6.2522 -6.2405 -5.1891 -5.1860 -5.1789 -5.1780 -5.1766 -5.1718 -5.1543 -5.1498 -5.1285 -5.1219 -5.1098 -5.0841 -3.1523 -3.1345 -3.0651 -3.0469 -3.0452 -3.0301 -3.0248 -2.9996 -2.9931 -2.9885 -2.9717 -2.9642 -2.9496 -2.9447 -2.9258 -2.9193 -2.9160 -2.8922 -2.0883 -2.0608 0.6334 0.6392 1.0311 1.0319 1.3178 1.3256 2.6200 2.6334 2.6679 2.7193 3.3402 3.3545 4.2193 4.2682 4.5468 4.5750 5.2038 5.2335 5.5847 5.6945 5.8231 5.8998 6.8627 6.8884 8.1575 8.2416 8.8577 8.8679 9.6569 9.6961 9.8482 9.8751 10.3185 10.4739 10.6430 10.7282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3248-0.1888 ( 6862 PWs) bands (ev): -8.0708 -8.0688 -6.3436 -6.3393 -6.2431 -6.2323 -5.1912 -5.1866 -5.1789 -5.1769 -5.1738 -5.1690 -5.1596 -5.1515 -5.1297 -5.1220 -5.0964 -5.0790 -3.1417 -3.0949 -3.0545 -3.0471 -3.0401 -3.0359 -3.0208 -3.0083 -2.9983 -2.9898 -2.9733 -2.9625 -2.9508 -2.9458 -2.9379 -2.9181 -2.9087 -2.9034 -2.1023 -2.0697 0.3954 0.4089 0.9295 0.9353 1.5783 1.5935 2.2841 2.3138 2.8037 2.8438 3.2472 3.2633 4.4892 4.5909 4.8142 4.8979 5.4370 5.4814 5.6446 5.7508 6.0939 6.1462 6.8564 6.9279 7.7067 7.8151 8.4886 8.6004 9.2207 9.2824 9.6071 9.7528 9.9982 10.2435 10.5251 10.7104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3248 0.0372 ( 6873 PWs) bands (ev): -8.1153 -8.1130 -6.3025 -6.2909 -6.2034 -6.1851 -5.1915 -5.1854 -5.1822 -5.1764 -5.1688 -5.1660 -5.1563 -5.1516 -5.1427 -5.1161 -5.1022 -5.0631 -3.1486 -3.0881 -3.0527 -3.0488 -3.0342 -3.0280 -3.0176 -3.0128 -2.9944 -2.9901 -2.9843 -2.9658 -2.9595 -2.9486 -2.9429 -2.9235 -2.9053 -2.8986 -2.1788 -2.1469 0.1722 0.1815 1.1249 1.1338 1.5700 1.6016 2.0937 2.1370 3.0571 3.0933 3.5452 3.5559 4.6744 4.7875 4.9060 5.0516 5.4185 5.4736 5.6118 5.6972 5.9926 6.0357 6.9226 7.0833 7.4692 7.5455 7.9759 8.3187 8.9125 9.1597 9.1976 9.4488 9.6359 9.7746 10.3524 10.6054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1687 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5331 0.3510 ( 6870 PWs) bands (ev): -8.0898 -8.0887 -6.3538 -6.3438 -6.2089 -6.1993 -5.1871 -5.1862 -5.1801 -5.1779 -5.1718 -5.1690 -5.1563 -5.1515 -5.1382 -5.1215 -5.0906 -5.0659 -3.1234 -3.1226 -3.0557 -3.0488 -3.0380 -3.0310 -3.0139 -3.0025 -3.0011 -2.9805 -2.9748 -2.9673 -2.9644 -2.9375 -2.9325 -2.9246 -2.9107 -2.8947 -2.1233 -2.1082 0.2753 0.2803 1.1986 1.2071 1.4279 1.4419 2.3590 2.3775 2.9363 2.9480 3.6594 3.6700 4.4062 4.4238 4.6020 4.6381 5.0553 5.1017 5.5418 5.5999 6.0168 6.0398 6.8096 6.8155 7.8243 7.8949 8.8524 8.8730 9.1831 9.4237 9.5578 9.5790 10.0895 10.2727 10.4956 10.5262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5331 0.5770 ( 6878 PWs) bands (ev): -8.0648 -8.0642 -6.3478 -6.3430 -6.2522 -6.2405 -5.1891 -5.1860 -5.1789 -5.1780 -5.1766 -5.1718 -5.1543 -5.1498 -5.1285 -5.1219 -5.1098 -5.0841 -3.1523 -3.1345 -3.0651 -3.0469 -3.0452 -3.0301 -3.0248 -2.9996 -2.9931 -2.9885 -2.9717 -2.9642 -2.9496 -2.9447 -2.9258 -2.9193 -2.9160 -2.8922 -2.0883 -2.0608 0.6334 0.6392 1.0311 1.0319 1.3178 1.3256 2.6200 2.6334 2.6679 2.7193 3.3402 3.3545 4.2193 4.2682 4.5468 4.5750 5.2038 5.2335 5.5847 5.6945 5.8231 5.8998 6.8627 6.8884 8.1575 8.2416 8.8577 8.8679 9.6569 9.6961 9.8482 9.8751 10.3185 10.4738 10.6430 10.7282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5331 0.8031 ( 6826 PWs) bands (ev): -8.0252 -8.0252 -6.3182 -6.3182 -6.3121 -6.3082 -5.1925 -5.1925 -5.1766 -5.1766 -5.1760 -5.1724 -5.1555 -5.1555 -5.1373 -5.1282 -5.1111 -5.1111 -3.1514 -3.1514 -3.0527 -3.0527 -3.0497 -3.0258 -3.0258 -3.0052 -2.9906 -2.9906 -2.9704 -2.9589 -2.9589 -2.9407 -2.9256 -2.9256 -2.9145 -2.9084 -2.0463 -2.0463 0.6655 0.6689 0.6689 0.6693 1.6723 1.6723 2.5357 2.5357 2.5955 2.6447 2.9352 2.9352 4.5760 4.6245 4.6245 4.6867 5.8023 5.8023 5.8582 5.9731 6.0685 6.0685 6.7895 6.7895 8.0276 8.0276 8.8175 8.8175 9.4337 9.4337 9.6808 9.8986 10.1233 10.1233 10.8155 10.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5331-0.1011 ( 6808 PWs) bands (ev): -8.0285 -8.0261 -6.3151 -6.3087 -6.2997 -6.2946 -5.1933 -5.1922 -5.1789 -5.1751 -5.1678 -5.1660 -5.1633 -5.1556 -5.1453 -5.1420 -5.1074 -5.1049 -3.1494 -3.1167 -3.0587 -3.0529 -3.0310 -3.0300 -3.0181 -3.0124 -3.0056 -2.9912 -2.9661 -2.9626 -2.9567 -2.9520 -2.9313 -2.9295 -2.9153 -2.9145 -2.0824 -2.0527 0.4165 0.4277 0.5706 0.5754 1.7653 1.7688 2.4000 2.4080 2.7519 2.7812 3.1594 3.1629 4.7699 4.8289 4.8718 4.8777 5.9396 6.0504 6.2255 6.2268 6.3335 6.4386 6.5387 6.5893 7.6380 7.6418 7.9985 8.3776 9.1318 9.2905 9.5379 9.6157 9.9153 10.0907 10.5057 10.5621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5331 0.1250 ( 6866 PWs) bands (ev): -8.0691 -8.0662 -6.3255 -6.3150 -6.2421 -6.2398 -5.1901 -5.1884 -5.1785 -5.1776 -5.1704 -5.1630 -5.1578 -5.1535 -5.1456 -5.1345 -5.0942 -5.0868 -3.1313 -3.0999 -3.0560 -3.0509 -3.0326 -3.0306 -3.0149 -3.0051 -3.0048 -2.9825 -2.9774 -2.9672 -2.9581 -2.9542 -2.9402 -2.9354 -2.9094 -2.9062 -2.1117 -2.0882 0.2017 0.2148 0.8557 0.8634 1.6348 1.6451 2.2859 2.2968 2.9518 2.9784 3.4063 3.4137 4.7947 4.8088 4.9086 4.9530 5.6251 5.8105 5.9362 5.9671 6.2480 6.3428 6.5938 6.6969 7.5913 7.5954 7.7969 8.2119 9.1458 9.1731 9.3735 9.4624 10.0122 10.1655 10.2131 10.3864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3001 0.0000 ( 6868 PWs) bands (ev): -8.0948 -8.0942 -6.3622 -6.3587 -6.2089 -6.1966 -5.1902 -5.1834 -5.1806 -5.1772 -5.1745 -5.1714 -5.1573 -5.1494 -5.1236 -5.1195 -5.0768 -5.0582 -3.1384 -3.0742 -3.0536 -3.0460 -3.0419 -3.0307 -3.0275 -3.0120 -3.0012 -2.9789 -2.9675 -2.9560 -2.9534 -2.9429 -2.9379 -2.9169 -2.9048 -2.8956 -2.1213 -2.0928 0.3714 0.3764 1.2470 1.2627 1.4130 1.4166 2.2601 2.2936 2.7798 2.8270 3.5661 3.5806 4.1735 4.2707 4.6982 4.7645 4.9057 4.9705 5.6870 5.7036 5.9078 5.9208 6.9150 6.9496 7.7758 7.9977 8.7717 8.8306 9.1839 9.4464 9.6585 9.9091 10.1717 10.3724 10.5166 10.7672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3001 0.2260 ( 6862 PWs) bands (ev): -8.0708 -8.0688 -6.3436 -6.3393 -6.2431 -6.2323 -5.1912 -5.1866 -5.1789 -5.1769 -5.1738 -5.1690 -5.1596 -5.1515 -5.1297 -5.1220 -5.0964 -5.0790 -3.1417 -3.0949 -3.0545 -3.0471 -3.0401 -3.0359 -3.0208 -3.0083 -2.9983 -2.9898 -2.9733 -2.9625 -2.9508 -2.9458 -2.9379 -2.9181 -2.9087 -2.9034 -2.1023 -2.0697 0.3954 0.4089 0.9295 0.9353 1.5783 1.5935 2.2841 2.3138 2.8037 2.8438 3.2472 3.2633 4.4892 4.5909 4.8142 4.8979 5.4370 5.4814 5.6446 5.7508 6.0939 6.1462 6.8564 6.9279 7.7067 7.8151 8.4886 8.6004 9.2207 9.2824 9.6071 9.7528 9.9982 10.2435 10.5251 10.7103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3001 0.4521 ( 6808 PWs) bands (ev): -8.0285 -8.0261 -6.3151 -6.3087 -6.2997 -6.2946 -5.1933 -5.1922 -5.1789 -5.1751 -5.1678 -5.1660 -5.1633 -5.1556 -5.1453 -5.1420 -5.1074 -5.1049 -3.1494 -3.1167 -3.0587 -3.0529 -3.0310 -3.0300 -3.0181 -3.0124 -3.0056 -2.9912 -2.9661 -2.9626 -2.9567 -2.9520 -2.9313 -2.9295 -2.9153 -2.9145 -2.0824 -2.0527 0.4165 0.4277 0.5706 0.5754 1.7653 1.7688 2.4000 2.4080 2.7519 2.7812 3.1594 3.1629 4.7699 4.8289 4.8718 4.8777 5.9396 6.0504 6.2255 6.2268 6.3335 6.4386 6.5387 6.5893 7.6380 7.6418 7.9985 8.3776 9.1318 9.2905 9.5379 9.6157 9.9153 10.0907 10.5057 10.5620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3001-0.4521 ( 6808 PWs) bands (ev): -8.0285 -8.0261 -6.3151 -6.3087 -6.2997 -6.2946 -5.1933 -5.1922 -5.1789 -5.1751 -5.1678 -5.1660 -5.1633 -5.1556 -5.1453 -5.1420 -5.1074 -5.1049 -3.1494 -3.1167 -3.0587 -3.0529 -3.0310 -3.0300 -3.0181 -3.0124 -3.0056 -2.9912 -2.9661 -2.9626 -2.9567 -2.9520 -2.9313 -2.9295 -2.9153 -2.9145 -2.0824 -2.0527 0.4165 0.4277 0.5706 0.5754 1.7653 1.7688 2.4000 2.4080 2.7519 2.7812 3.1594 3.1629 4.7699 4.8289 4.8718 4.8777 5.9396 6.0504 6.2255 6.2268 6.3335 6.4386 6.5387 6.5893 7.6380 7.6418 7.9985 8.3776 9.1318 9.2905 9.5379 9.6157 9.9153 10.0907 10.5057 10.5620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3001-0.2260 ( 6862 PWs) bands (ev): -8.0708 -8.0688 -6.3436 -6.3393 -6.2431 -6.2323 -5.1912 -5.1866 -5.1789 -5.1769 -5.1738 -5.1690 -5.1596 -5.1515 -5.1297 -5.1220 -5.0964 -5.0790 -3.1417 -3.0949 -3.0545 -3.0471 -3.0401 -3.0359 -3.0208 -3.0083 -2.9983 -2.9898 -2.9733 -2.9625 -2.9508 -2.9458 -2.9379 -2.9181 -2.9087 -2.9034 -2.1023 -2.0697 0.3954 0.4089 0.9295 0.9353 1.5783 1.5935 2.2841 2.3138 2.8037 2.8438 3.2472 3.2633 4.4892 4.5909 4.8142 4.8979 5.4370 5.4814 5.6446 5.7508 6.0939 6.1462 6.8564 6.9279 7.7067 7.8151 8.4886 8.6004 9.2207 9.2824 9.6071 9.7528 9.9982 10.2435 10.5251 10.7103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0918 0.0878 ( 6870 PWs) bands (ev): -8.1436 -8.1427 -6.3220 -6.3135 -6.1588 -6.1426 -5.1914 -5.1863 -5.1804 -5.1775 -5.1717 -5.1681 -5.1586 -5.1494 -5.1238 -5.1032 -5.0863 -5.0513 -3.1534 -3.0962 -3.0539 -3.0467 -3.0376 -3.0325 -3.0153 -3.0051 -3.0005 -2.9861 -2.9747 -2.9660 -2.9508 -2.9431 -2.9298 -2.9170 -2.9019 -2.8930 -2.2077 -2.1733 0.2844 0.2904 1.3112 1.3288 1.6744 1.6750 2.1521 2.1781 2.8332 2.8579 3.5303 3.5606 4.1925 4.2382 4.7791 4.8548 5.0993 5.1373 5.5009 5.5681 5.7016 5.7772 7.0340 7.0797 7.5914 7.7816 8.5604 8.7139 9.0472 9.1833 9.4068 9.5906 10.1778 10.4067 10.4860 10.7294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0918 0.3138 ( 6873 PWs) bands (ev): -8.1153 -8.1130 -6.3025 -6.2909 -6.2034 -6.1851 -5.1915 -5.1854 -5.1822 -5.1764 -5.1688 -5.1660 -5.1563 -5.1516 -5.1427 -5.1161 -5.1022 -5.0631 -3.1486 -3.0881 -3.0527 -3.0488 -3.0342 -3.0280 -3.0176 -3.0128 -2.9944 -2.9901 -2.9843 -2.9658 -2.9595 -2.9486 -2.9429 -2.9235 -2.9053 -2.8986 -2.1788 -2.1469 0.1722 0.1815 1.1249 1.1338 1.5700 1.6016 2.0937 2.1370 3.0571 3.0933 3.5452 3.5559 4.6744 4.7875 4.9060 5.0516 5.4185 5.4736 5.6118 5.6972 5.9926 6.0357 6.9226 7.0833 7.4692 7.5455 7.9759 8.3187 8.9125 9.1597 9.1976 9.4488 9.6359 9.7746 10.3524 10.6054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1687 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0918 0.5398 ( 6866 PWs) bands (ev): -8.0691 -8.0662 -6.3255 -6.3150 -6.2421 -6.2398 -5.1901 -5.1884 -5.1785 -5.1776 -5.1704 -5.1630 -5.1578 -5.1535 -5.1456 -5.1345 -5.0942 -5.0868 -3.1313 -3.0999 -3.0560 -3.0509 -3.0326 -3.0306 -3.0149 -3.0051 -3.0048 -2.9825 -2.9774 -2.9672 -2.9581 -2.9542 -2.9402 -2.9354 -2.9094 -2.9062 -2.1117 -2.0882 0.2017 0.2148 0.8557 0.8634 1.6348 1.6451 2.2859 2.2968 2.9518 2.9784 3.4063 3.4137 4.7947 4.8088 4.9086 4.9530 5.6251 5.8105 5.9362 5.9671 6.2480 6.3428 6.5938 6.6969 7.5913 7.5954 7.7969 8.2119 9.1458 9.1731 9.3735 9.4624 10.0122 10.1655 10.2131 10.3864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0918-0.3643 ( 6862 PWs) bands (ev): -8.0708 -8.0688 -6.3436 -6.3393 -6.2431 -6.2323 -5.1912 -5.1866 -5.1789 -5.1769 -5.1738 -5.1690 -5.1596 -5.1515 -5.1297 -5.1220 -5.0964 -5.0790 -3.1417 -3.0949 -3.0545 -3.0471 -3.0401 -3.0359 -3.0208 -3.0083 -2.9983 -2.9898 -2.9733 -2.9625 -2.9508 -2.9458 -2.9379 -2.9181 -2.9087 -2.9034 -2.1023 -2.0697 0.3954 0.4089 0.9295 0.9353 1.5783 1.5935 2.2841 2.3138 2.8037 2.8438 3.2472 3.2633 4.4892 4.5909 4.8142 4.8979 5.4370 5.4814 5.6446 5.7508 6.0939 6.1462 6.8564 6.9279 7.7067 7.8151 8.4886 8.6004 9.2207 9.2824 9.6071 9.7528 9.9982 10.2435 10.5251 10.7103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0918-0.1383 ( 6858 PWs) bands (ev): -8.1180 -8.1171 -6.3312 -6.3250 -6.1932 -6.1913 -5.1917 -5.1854 -5.1795 -5.1777 -5.1740 -5.1701 -5.1609 -5.1486 -5.1031 -5.1029 -5.0965 -5.0697 -3.1344 -3.1170 -3.0489 -3.0453 -3.0428 -3.0341 -3.0138 -3.0044 -3.0017 -2.9978 -2.9711 -2.9668 -2.9478 -2.9425 -2.9331 -2.9209 -2.8931 -2.8895 -2.1463 -2.1324 0.5216 0.5245 1.0923 1.1025 1.6354 1.6357 2.2683 2.2858 2.5958 2.6138 3.5594 3.5710 4.1436 4.1817 4.5071 4.5746 5.2801 5.3422 5.5081 5.5091 5.8694 5.8977 6.8967 6.9409 7.6588 7.7414 8.7845 8.8561 9.2641 9.2910 9.7147 9.9367 10.3655 10.3675 10.7056 10.9474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4476 ev ! total energy = -426.59674967 Ry Harris-Foulkes estimate = -426.59674967 Ry estimated scf accuracy < 4.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -99.64832627 Ry hartree contribution = 88.29368622 Ry xc contribution = -120.42655173 Ry ewald contribution = -294.81551176 Ry smearing contrib. (-TS) = -0.00004613 Ry convergence has been achieved in 24 iterations Writing output data file Tl3AsSe3.save init_run : 15.23s CPU 23.81s WALL ( 1 calls) electrons : 809.12s CPU 829.18s WALL ( 1 calls) Called by init_run: wfcinit : 10.59s CPU 11.80s WALL ( 1 calls) potinit : 0.35s CPU 1.58s WALL ( 1 calls) Called by electrons: c_bands : 693.26s CPU 710.55s WALL ( 25 calls) sum_band : 109.69s CPU 110.69s WALL ( 25 calls) v_of_rho : 0.38s CPU 1.11s WALL ( 25 calls) v_h : 0.02s CPU 0.18s WALL ( 25 calls) v_xc : 0.35s CPU 0.72s WALL ( 25 calls) newd : 5.32s CPU 5.54s WALL ( 25 calls) mix_rho : 0.35s CPU 1.38s WALL ( 25 calls) Called by c_bands: init_us_2 : 1.03s CPU 1.54s WALL ( 3213 calls) cegterg : 670.65s CPU 687.63s WALL ( 1575 calls) Called by sum_band: sum_band:bec : 6.78s CPU 7.19s WALL ( 1575 calls) addusdens : 1.91s CPU 1.93s WALL ( 25 calls) Called by *egterg: h_psi : 411.46s CPU 416.33s WALL ( 5447 calls) s_psi : 28.02s CPU 28.24s WALL ( 5447 calls) g_psi : 0.62s CPU 0.64s WALL ( 3809 calls) cdiaghg : 126.74s CPU 126.53s WALL ( 5321 calls) cegterg:over : 46.84s CPU 46.11s WALL ( 3809 calls) cegterg:upda : 10.55s CPU 11.63s WALL ( 3809 calls) cegterg:last : 6.72s CPU 7.17s WALL ( 1575 calls) Called by h_psi: h_psi:vloc : 351.79s CPU 355.17s WALL ( 5447 calls) h_psi:vnl : 58.84s CPU 60.08s WALL ( 5447 calls) add_vuspsi : 21.18s CPU 22.98s WALL ( 5447 calls) General routines calbec : 53.46s CPU 52.59s WALL ( 7022 calls) fft : 1.06s CPU 2.27s WALL ( 769 calls) ffts : 0.11s CPU 0.10s WALL ( 200 calls) fftw : 409.57s CPU 416.26s WALL ( 1307420 calls) interpolate : 0.22s CPU 0.23s WALL ( 200 calls) Parallel routines fft_scatter : 232.58s CPU 244.31s WALL ( 1308389 calls) PWSCF : 14m 2.29s CPU 15m34.82s WALL This run was terminated on: 9:41:26 21Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=