Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 6:24 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 79 46 13 3529 1531 244 Max 80 47 14 3533 1554 249 Sum 2877 1657 485 127155 55459 8855 bravais-lattice index = 14 lattice parameter (alat) = 12.3558 a.u. unit-cell volume = 1273.8874 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.355792 celldm(2)= 1.000000 celldm(3)= 1.100880 celldm(4)= 0.488182 celldm(5)= 0.488182 celldm(6)= 0.689801 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.689801 0.723999 0.000000 ) a(3) = ( 0.537429 0.230263 0.932784 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.952764 -0.340961 ) b(2) = ( 0.000000 1.381217 -0.340961 ) b(3) = ( 0.000000 0.000000 1.072060 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /users/gautes/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. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops., with inversion, 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 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2680149), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5360298), wk = 0.0100000 k( 4) = ( 0.0000000 0.2762433 -0.0681922), wk = 0.0200000 k( 5) = ( 0.0000000 0.2762433 0.1998227), wk = 0.0200000 k( 6) = ( 0.0000000 0.2762433 -0.6042220), wk = 0.0200000 k( 7) = ( 0.0000000 0.2762433 -0.3362071), wk = 0.0200000 k( 8) = ( 0.0000000 0.5524866 -0.1363845), wk = 0.0200000 k( 9) = ( 0.0000000 0.5524866 0.1316304), wk = 0.0200000 k( 10) = ( 0.0000000 0.5524866 -0.6724143), wk = 0.0200000 k( 11) = ( 0.0000000 0.5524866 -0.4043994), wk = 0.0200000 k( 12) = ( 0.2000000 -0.1905528 -0.0681922), wk = 0.0200000 k( 13) = ( 0.2000000 -0.1905528 0.1998227), wk = 0.0200000 k( 14) = ( 0.2000000 -0.1905528 -0.6042220), wk = 0.0200000 k( 15) = ( 0.2000000 -0.1905528 -0.3362071), wk = 0.0200000 k( 16) = ( 0.2000000 0.0856905 -0.1363845), wk = 0.0200000 k( 17) = ( 0.2000000 0.0856905 0.1316304), wk = 0.0200000 k( 18) = ( 0.2000000 0.0856905 -0.6724143), wk = 0.0200000 k( 19) = ( 0.2000000 0.0856905 -0.4043994), wk = 0.0200000 k( 20) = ( 0.2000000 0.3619338 -0.2045767), wk = 0.0200000 k( 21) = ( 0.2000000 0.3619338 0.0634382), wk = 0.0200000 k( 22) = ( 0.2000000 0.3619338 -0.7406065), wk = 0.0200000 k( 23) = ( 0.2000000 0.3619338 -0.4725916), wk = 0.0200000 k( 24) = ( 0.2000000 -0.7430394 0.0681922), wk = 0.0200000 k( 25) = ( 0.2000000 -0.7430394 0.3362071), wk = 0.0200000 k( 26) = ( 0.2000000 -0.7430394 -0.4678376), wk = 0.0200000 k( 27) = ( 0.2000000 -0.7430394 -0.1998227), wk = 0.0200000 k( 28) = ( 0.2000000 -0.4667961 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.4667961 0.2680149), wk = 0.0200000 k( 30) = ( 0.2000000 -0.4667961 -0.5360298), wk = 0.0200000 k( 31) = ( 0.2000000 -0.4667961 -0.2680149), wk = 0.0200000 k( 32) = ( 0.4000000 -0.3811056 -0.1363845), wk = 0.0200000 k( 33) = ( 0.4000000 -0.3811056 0.1316304), wk = 0.0200000 k( 34) = ( 0.4000000 -0.3811056 -0.6724143), wk = 0.0200000 k( 35) = ( 0.4000000 -0.3811056 -0.4043994), wk = 0.0200000 k( 36) = ( 0.4000000 -0.1048623 -0.2045767), wk = 0.0200000 k( 37) = ( 0.4000000 -0.1048623 0.0634382), wk = 0.0200000 k( 38) = ( 0.4000000 -0.1048623 -0.7406065), wk = 0.0200000 k( 39) = ( 0.4000000 -0.1048623 -0.4725916), wk = 0.0200000 k( 40) = ( 0.4000000 0.1713810 -0.2727689), wk = 0.0200000 k( 41) = ( 0.4000000 0.1713810 -0.0047540), wk = 0.0200000 k( 42) = ( 0.4000000 0.1713810 -0.8087987), wk = 0.0200000 k( 43) = ( 0.4000000 0.1713810 -0.5407838), wk = 0.0200000 k( 44) = ( 0.4000000 -0.9335922 0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.9335922 0.2680149), wk = 0.0200000 k( 46) = ( 0.4000000 -0.9335922 -0.5360298), wk = 0.0200000 k( 47) = ( 0.4000000 -0.9335922 -0.2680149), wk = 0.0200000 k( 48) = ( 0.4000000 -0.6573489 -0.0681922), wk = 0.0200000 k( 49) = ( 0.4000000 -0.6573489 0.1998227), wk = 0.0200000 k( 50) = ( 0.4000000 -0.6573489 -0.6042220), wk = 0.0200000 k( 51) = ( 0.4000000 -0.6573489 -0.3362071), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 20) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000 k( 32) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0200000 k( 33) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0200000 k( 35) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0200000 k( 37) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 38) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 39) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000 k( 40) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000 Dense grid: 127155 G-vectors FFT dimensions: ( 72, 72, 80) Smooth grid: 55459 G-vectors FFT dimensions: ( 54, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.68 Mb ( 386, 116) NL pseudopotentials 0.73 Mb ( 193, 248) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.03 Mb ( 3533) G-vector shells 0.03 Mb ( 3437) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.73 Mb ( 386, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.88 Mb ( 248, 2, 116) Arrays for rho mixing 1.90 Mb ( 15552, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.99198, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 78.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 30.6 secs total energy = -683.94755539 Ry Harris-Foulkes estimate = -685.65256262 Ry estimated scf accuracy < 2.22649960 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-03, avg # of iterations = 4.0 total cpu time spent up to now is 61.1 secs total energy = -681.13977351 Ry Harris-Foulkes estimate = -686.39963943 Ry estimated scf accuracy < 83.82703518 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-03, avg # of iterations = 5.0 negative rho (up, down): 6.324E-04 0.000E+00 total cpu time spent up to now is 97.9 secs total energy = -620.50016470 Ry Harris-Foulkes estimate = -763.10386461 Ry estimated scf accuracy < 92220.21256565 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-03, avg # of iterations = 4.0 negative rho (up, down): 7.963E-04 0.000E+00 total cpu time spent up to now is 128.2 secs total energy = -616.93728457 Ry Harris-Foulkes estimate = -817.93336464 Ry estimated scf accuracy < 112463.53773293 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-03, avg # of iterations = 5.8 total cpu time spent up to now is 155.3 secs total energy = -684.95544852 Ry Harris-Foulkes estimate = -684.77370205 Ry estimated scf accuracy < 1.83374267 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-03, avg # of iterations = 1.0 total cpu time spent up to now is 171.3 secs total energy = -685.06652219 Ry Harris-Foulkes estimate = -685.00095365 Ry estimated scf accuracy < 2.27049820 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-03, avg # of iterations = 2.0 total cpu time spent up to now is 189.1 secs total energy = -685.02465391 Ry Harris-Foulkes estimate = -685.16012576 Ry estimated scf accuracy < 9.94769932 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-03, avg # of iterations = 2.0 total cpu time spent up to now is 206.7 secs total energy = -685.08767811 Ry Harris-Foulkes estimate = -685.11054743 Ry estimated scf accuracy < 2.73802758 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-03, avg # of iterations = 1.3 total cpu time spent up to now is 223.0 secs total energy = -685.09529292 Ry Harris-Foulkes estimate = -685.11136785 Ry estimated scf accuracy < 2.56218152 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-03, avg # of iterations = 1.0 total cpu time spent up to now is 239.2 secs total energy = -685.10017345 Ry Harris-Foulkes estimate = -685.10360358 Ry estimated scf accuracy < 2.02276143 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-03, avg # of iterations = 1.0 total cpu time spent up to now is 255.1 secs total energy = -685.09883312 Ry Harris-Foulkes estimate = -685.10143363 Ry estimated scf accuracy < 1.76392506 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-03, avg # of iterations = 1.0 total cpu time spent up to now is 271.0 secs total energy = -684.81346449 Ry Harris-Foulkes estimate = -685.10290243 Ry estimated scf accuracy < 1.91683608 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-03, avg # of iterations = 5.0 negative rho (up, down): 3.563E-04 0.000E+00 total cpu time spent up to now is 308.0 secs total energy = -633.40475890 Ry Harris-Foulkes estimate = -697.59569574 Ry estimated scf accuracy < 68405.87502213 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-03, avg # of iterations = 6.8 total cpu time spent up to now is 338.2 secs total energy = -684.99186673 Ry Harris-Foulkes estimate = -684.80577131 Ry estimated scf accuracy < 4.36200591 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-03, avg # of iterations = 1.2 total cpu time spent up to now is 354.4 secs total energy = -685.08847442 Ry Harris-Foulkes estimate = -685.02325972 Ry estimated scf accuracy < 1.42378156 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 1.0 total cpu time spent up to now is 370.4 secs total energy = -685.09730896 Ry Harris-Foulkes estimate = -685.09084795 Ry estimated scf accuracy < 1.63529741 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 1.0 total cpu time spent up to now is 386.3 secs total energy = -685.09766413 Ry Harris-Foulkes estimate = -685.09968046 Ry estimated scf accuracy < 1.63695407 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 1.0 total cpu time spent up to now is 402.2 secs total energy = -685.09797211 Ry Harris-Foulkes estimate = -685.09926355 Ry estimated scf accuracy < 1.50312202 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 1.0 total cpu time spent up to now is 418.1 secs total energy = -685.09801042 Ry Harris-Foulkes estimate = -685.09865622 Ry estimated scf accuracy < 1.43098568 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 1.0 total cpu time spent up to now is 434.1 secs total energy = -685.09732798 Ry Harris-Foulkes estimate = -685.09858687 Ry estimated scf accuracy < 1.41506834 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 1.0 total cpu time spent up to now is 449.9 secs total energy = -685.09666391 Ry Harris-Foulkes estimate = -685.09742152 Ry estimated scf accuracy < 1.27619728 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 1.0 total cpu time spent up to now is 465.9 secs total energy = -685.05989590 Ry Harris-Foulkes estimate = -685.09670403 Ry estimated scf accuracy < 1.20255333 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 2.0 total cpu time spent up to now is 483.7 secs total energy = -685.04962479 Ry Harris-Foulkes estimate = -685.11777545 Ry estimated scf accuracy < 3.35802024 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 2.0 total cpu time spent up to now is 501.1 secs total energy = -685.08190690 Ry Harris-Foulkes estimate = -685.08697087 Ry estimated scf accuracy < 0.13825173 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 1.4 total cpu time spent up to now is 517.5 secs total energy = -685.08334558 Ry Harris-Foulkes estimate = -685.08487418 Ry estimated scf accuracy < 0.01828787 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 4.9 total cpu time spent up to now is 541.7 secs total energy = -685.08126601 Ry Harris-Foulkes estimate = -685.08851328 Ry estimated scf accuracy < 0.32815812 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 2.0 total cpu time spent up to now is 560.5 secs total energy = -685.08480416 Ry Harris-Foulkes estimate = -685.08486887 Ry estimated scf accuracy < 0.00173540 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 4.0 total cpu time spent up to now is 581.4 secs total energy = -685.08479425 Ry Harris-Foulkes estimate = -685.08492058 Ry estimated scf accuracy < 0.00509914 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 2.0 total cpu time spent up to now is 599.1 secs total energy = -685.08484535 Ry Harris-Foulkes estimate = -685.08488668 Ry estimated scf accuracy < 0.00110949 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 1.8 total cpu time spent up to now is 616.0 secs total energy = -685.08486663 Ry Harris-Foulkes estimate = -685.08487529 Ry estimated scf accuracy < 0.00033026 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-07, avg # of iterations = 2.0 total cpu time spent up to now is 633.3 secs total energy = -685.08487124 Ry Harris-Foulkes estimate = -685.08487535 Ry estimated scf accuracy < 0.00008493 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-08, avg # of iterations = 1.5 total cpu time spent up to now is 649.9 secs total energy = -685.08487259 Ry Harris-Foulkes estimate = -685.08487329 Ry estimated scf accuracy < 0.00001640 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 2.3 total cpu time spent up to now is 668.8 secs total energy = -685.08487090 Ry Harris-Foulkes estimate = -685.08487458 Ry estimated scf accuracy < 0.00009580 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 3.0 total cpu time spent up to now is 690.1 secs total energy = -685.08486311 Ry Harris-Foulkes estimate = -685.08488380 Ry estimated scf accuracy < 0.00094940 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 3.0 total cpu time spent up to now is 711.0 secs total energy = -685.08487327 Ry Harris-Foulkes estimate = -685.08487332 Ry estimated scf accuracy < 0.00000081 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-10, avg # of iterations = 2.4 total cpu time spent up to now is 729.8 secs total energy = -685.08487330 Ry Harris-Foulkes estimate = -685.08487336 Ry estimated scf accuracy < 0.00000176 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-10, avg # of iterations = 2.0 total cpu time spent up to now is 747.5 secs total energy = -685.08487333 Ry Harris-Foulkes estimate = -685.08487334 Ry estimated scf accuracy < 0.00000029 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-10, avg # of iterations = 2.2 total cpu time spent up to now is 765.5 secs total energy = -685.08487334 Ry Harris-Foulkes estimate = -685.08487335 Ry estimated scf accuracy < 0.00000062 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-10, avg # of iterations = 2.0 total cpu time spent up to now is 783.0 secs total energy = -685.08487334 Ry Harris-Foulkes estimate = -685.08487335 Ry estimated scf accuracy < 0.00000012 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 800.4 secs total energy = -685.08487334 Ry Harris-Foulkes estimate = -685.08487335 Ry estimated scf accuracy < 0.00000011 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 2.0 total cpu time spent up to now is 819.4 secs total energy = -685.08487332 Ry Harris-Foulkes estimate = -685.08487336 Ry estimated scf accuracy < 0.00000178 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 2.0 total cpu time spent up to now is 838.9 secs total energy = -685.08487334 Ry Harris-Foulkes estimate = -685.08487334 Ry estimated scf accuracy < 0.00000005 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-11, avg # of iterations = 2.0 total cpu time spent up to now is 856.5 secs total energy = -685.08487334 Ry Harris-Foulkes estimate = -685.08487335 Ry estimated scf accuracy < 0.00000006 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-11, avg # of iterations = 2.0 total cpu time spent up to now is 873.8 secs total energy = -685.08487334 Ry Harris-Foulkes estimate = -685.08487335 Ry estimated scf accuracy < 0.00000002 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-11, avg # of iterations = 2.0 total cpu time spent up to now is 890.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6955 PWs) bands (ev): -15.2962 -15.2962 -14.5535 -14.5535 -12.3785 -12.3785 -11.8414 -11.8414 -11.2863 -11.2863 -11.1832 -11.1832 -4.2020 -4.2020 -4.1584 -4.1584 -4.1235 -4.1235 -4.0916 -4.0916 -3.7077 -3.7077 -3.6971 -3.6971 -3.6439 -3.6439 -3.6149 -3.6149 -2.3121 -2.3121 -2.1284 -2.1284 -2.1133 -2.1133 -2.0300 -2.0300 -2.0153 -2.0153 -1.9767 -1.9767 -1.9691 -1.9691 -1.6898 -1.6898 -1.5655 -1.5655 -1.5160 -1.5160 -1.5103 -1.5103 -1.4179 -1.4179 -1.3902 -1.3902 -0.5940 -0.5940 -0.3031 -0.3031 0.7755 0.7755 0.8685 0.8685 1.0397 1.0397 1.3491 1.3491 2.2446 2.2446 2.4224 2.4224 2.9552 2.9552 3.7006 3.7006 3.9945 3.9945 4.2926 4.2926 4.9297 4.9297 5.2919 5.2919 5.4485 5.4485 5.8125 5.8125 6.1048 6.1048 6.4328 6.4328 6.4581 6.4581 6.5338 6.5338 6.6816 6.6816 8.9582 8.9582 10.0851 10.0851 10.6469 10.6469 11.0554 11.0554 11.7061 11.7061 12.2242 12.2242 12.4732 12.4732 12.7901 12.7901 13.3720 13.3720 13.9788 13.9788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2680 ( 6951 PWs) bands (ev): -15.2931 -15.2931 -14.5544 -14.5544 -12.3785 -12.3785 -11.8412 -11.8412 -11.3137 -11.3137 -11.1659 -11.1659 -4.1980 -4.1980 -4.1613 -4.1613 -4.1243 -4.1243 -4.0911 -4.0911 -3.7033 -3.7033 -3.6926 -3.6926 -3.6404 -3.6404 -3.6174 -3.6174 -2.2985 -2.2985 -2.1527 -2.1527 -2.0771 -2.0771 -2.0423 -2.0423 -1.9933 -1.9933 -1.9262 -1.9262 -1.8839 -1.8839 -1.6963 -1.6963 -1.5603 -1.5603 -1.5298 -1.5298 -1.4893 -1.4893 -1.4210 -1.4210 -1.3624 -1.3624 -0.7221 -0.7221 -0.3067 -0.3067 0.7064 0.7064 0.9551 0.9551 1.0262 1.0262 1.3678 1.3678 1.6306 1.6306 2.6504 2.6504 2.7734 2.7734 3.9651 3.9651 4.2607 4.2607 4.7826 4.7826 4.9708 4.9708 5.2223 5.2223 5.5394 5.5394 5.7794 5.7794 5.8671 5.8671 6.0683 6.0683 6.1342 6.1342 6.4612 6.4612 6.6673 6.6673 9.3716 9.3716 10.1086 10.1086 10.8931 10.8931 11.2897 11.2897 11.7808 11.7808 12.3354 12.3354 12.6357 12.6357 12.9794 12.9794 13.2334 13.2334 14.0168 14.0168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5360 ( 6942 PWs) bands (ev): -15.2899 -15.2899 -14.5554 -14.5554 -12.3786 -12.3786 -11.8410 -11.8410 -11.3357 -11.3357 -11.1539 -11.1539 -4.1938 -4.1938 -4.1648 -4.1648 -4.1245 -4.1245 -4.0910 -4.0910 -3.6970 -3.6970 -3.6914 -3.6914 -3.6350 -3.6350 -3.6213 -3.6213 -2.2930 -2.2930 -2.1614 -2.1614 -2.0500 -2.0500 -2.0190 -2.0190 -1.9939 -1.9939 -1.8972 -1.8972 -1.7789 -1.7789 -1.7006 -1.7006 -1.5453 -1.5453 -1.5398 -1.5398 -1.4815 -1.4815 -1.4202 -1.4202 -1.3084 -1.3084 -0.8663 -0.8663 -0.3057 -0.3057 0.7279 0.7279 0.9791 0.9791 0.9976 0.9976 1.1104 1.1104 1.3856 1.3856 2.7109 2.7109 2.9409 2.9409 3.9366 3.9366 4.8529 4.8529 4.9335 4.9335 5.0625 5.0625 5.1020 5.1020 5.5630 5.5630 5.6988 5.6988 5.7943 5.7943 5.7975 5.7975 5.9685 5.9685 6.0770 6.0770 6.7604 6.7604 9.6561 9.6561 10.0296 10.0296 11.4521 11.4521 11.7362 11.7362 11.7867 11.7867 12.4960 12.4960 12.5206 12.5206 13.0179 13.0179 13.2905 13.2905 13.5972 13.5972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2762-0.0682 ( 6950 PWs) bands (ev): -15.2784 -15.2784 -14.5469 -14.5469 -12.4186 -12.4186 -11.8681 -11.8681 -11.2858 -11.2858 -11.1707 -11.1707 -4.2014 -4.2014 -4.1599 -4.1599 -4.1206 -4.1206 -4.0929 -4.0929 -3.7061 -3.7061 -3.6846 -3.6846 -3.6572 -3.6572 -3.6187 -3.6187 -2.2171 -2.2171 -2.1072 -2.1072 -2.0861 -2.0861 -2.0438 -2.0438 -1.9855 -1.9855 -1.9636 -1.9636 -1.9313 -1.9313 -1.6651 -1.6651 -1.5841 -1.5841 -1.5256 -1.5256 -1.5015 -1.5015 -1.4376 -1.4376 -1.3006 -1.3006 -0.5032 -0.5032 -0.1621 -0.1621 0.6939 0.6939 0.8344 0.8344 1.0034 1.0034 1.1214 1.1214 2.2165 2.2165 2.5771 2.5771 3.0426 3.0426 3.2855 3.2855 3.9709 3.9709 4.2909 4.2909 4.6527 4.6527 5.1264 5.1264 5.2911 5.2911 5.7975 5.7975 5.9801 5.9801 6.4153 6.4153 6.4629 6.4629 6.6714 6.6714 6.7972 6.7972 9.3323 9.3323 9.8074 9.8074 10.8352 10.8352 11.3795 11.3795 11.5607 11.5607 12.3674 12.3674 12.6619 12.6619 13.2562 13.2562 13.6676 13.6676 14.1142 14.1142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2762 0.1998 ( 6950 PWs) bands (ev): -15.2772 -15.2772 -14.5465 -14.5465 -12.4186 -12.4186 -11.8681 -11.8681 -11.2936 -11.2936 -11.1701 -11.1701 -4.1991 -4.1991 -4.1604 -4.1604 -4.1193 -4.1193 -4.0908 -4.0908 -3.7024 -3.7024 -3.6856 -3.6856 -3.6556 -3.6556 -3.6185 -3.6185 -2.2176 -2.2176 -2.1314 -2.1314 -2.0795 -2.0795 -2.0428 -2.0428 -1.9840 -1.9840 -1.9320 -1.9320 -1.8690 -1.8690 -1.6700 -1.6700 -1.5737 -1.5737 -1.5370 -1.5370 -1.4803 -1.4803 -1.4336 -1.4336 -1.2715 -1.2715 -0.5563 -0.5563 -0.1635 -0.1635 0.6747 0.6747 0.8703 0.8703 0.9870 0.9870 1.1681 1.1681 1.7888 1.7888 2.6213 2.6213 2.8717 2.8717 3.4152 3.4152 4.0818 4.0818 4.4587 4.4587 4.7824 4.7824 5.1666 5.1666 5.4302 5.4302 5.7713 5.7713 5.9029 5.9029 6.3520 6.3520 6.4961 6.4961 6.5405 6.5405 6.7016 6.7016 9.4389 9.4389 9.7061 9.7061 10.9305 10.9305 11.4383 11.4383 11.6626 11.6626 12.3777 12.3777 12.6951 12.6951 13.3082 13.3082 13.6852 13.6852 14.0126 14.0126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2762-0.6042 ( 6935 PWs) bands (ev): -15.2737 -15.2737 -14.5476 -14.5476 -12.4188 -12.4188 -11.8679 -11.8679 -11.3203 -11.3203 -11.1538 -11.1538 -4.1947 -4.1947 -4.1635 -4.1635 -4.1184 -4.1184 -4.0898 -4.0898 -3.6948 -3.6948 -3.6837 -3.6837 -3.6493 -3.6493 -3.6230 -3.6230 -2.2226 -2.2226 -2.1446 -2.1446 -2.0609 -2.0609 -2.0131 -2.0131 -1.9757 -1.9757 -1.9011 -1.9011 -1.7719 -1.7719 -1.6550 -1.6550 -1.5731 -1.5731 -1.5397 -1.5397 -1.4814 -1.4814 -1.4272 -1.4272 -1.2170 -1.2170 -0.6780 -0.6780 -0.1775 -0.1775 0.5280 0.5280 0.9214 0.9214 1.0572 1.0572 1.2259 1.2259 1.2829 1.2829 2.5236 2.5236 3.0122 3.0122 3.4446 3.4446 4.3948 4.3948 4.6008 4.6008 5.0840 5.0840 5.2407 5.2407 5.5214 5.5214 5.7107 5.7107 5.7710 5.7710 5.9771 5.9771 6.2050 6.2050 6.5134 6.5134 6.6577 6.6577 9.6047 9.6047 10.2385 10.2385 10.9344 10.9344 11.4143 11.4143 11.9276 11.9276 12.4689 12.4689 12.6691 12.6691 13.1233 13.1233 13.5609 13.5609 13.8962 13.8962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2762-0.3362 ( 6936 PWs) bands (ev): -15.2749 -15.2749 -14.5480 -14.5480 -12.4187 -12.4187 -11.8679 -11.8679 -11.3136 -11.3136 -11.1533 -11.1533 -4.1964 -4.1964 -4.1634 -4.1634 -4.1204 -4.1204 -4.0911 -4.0911 -3.6983 -3.6983 -3.6826 -3.6826 -3.6510 -3.6510 -3.6232 -3.6232 -2.2180 -2.2180 -2.1276 -2.1276 -2.0688 -2.0688 -2.0277 -2.0277 -1.9823 -1.9823 -1.9202 -1.9202 -1.8153 -1.8153 -1.6622 -1.6622 -1.5757 -1.5757 -1.5406 -1.5406 -1.4883 -1.4883 -1.4339 -1.4339 -1.2715 -1.2715 -0.6246 -0.6246 -0.1746 -0.1746 0.5648 0.5648 0.7915 0.7915 1.0980 1.0980 1.1880 1.1880 1.7270 1.7270 2.4704 2.4704 3.0189 3.0189 3.4206 3.4206 4.4234 4.4234 4.4974 4.4974 4.7818 4.7818 5.2879 5.2879 5.4075 5.4075 5.6358 5.6358 5.8698 5.8698 6.0417 6.0417 6.3474 6.3474 6.5952 6.5952 6.6505 6.6505 9.6699 9.6699 10.0581 10.0581 11.0125 11.0125 11.4784 11.4784 11.7388 11.7388 12.2450 12.2450 12.6650 12.6650 13.1554 13.1554 13.5815 13.5815 13.9510 13.9510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5525-0.1364 ( 6929 PWs) bands (ev): -15.2488 -15.2488 -14.5361 -14.5361 -12.4831 -12.4831 -11.9106 -11.9106 -11.2840 -11.2840 -11.1528 -11.1528 -4.1995 -4.1995 -4.1627 -4.1627 -4.1149 -4.1149 -4.0961 -4.0961 -3.6985 -3.6985 -3.6724 -3.6724 -3.6615 -3.6615 -3.6383 -3.6383 -2.1657 -2.1657 -2.0964 -2.0964 -2.0752 -2.0752 -2.0309 -2.0309 -1.9635 -1.9635 -1.9501 -1.9501 -1.7731 -1.7731 -1.6759 -1.6759 -1.5576 -1.5576 -1.5417 -1.5417 -1.4858 -1.4858 -1.4514 -1.4514 -0.9171 -0.9171 -0.2492 -0.2492 0.0470 0.0470 0.3041 0.3041 0.3874 0.3874 0.9777 0.9777 1.2134 1.2134 2.1638 2.1638 2.6076 2.6076 2.7523 2.7523 3.4186 3.4186 3.6898 3.6898 3.9446 3.9446 4.5032 4.5032 5.1270 5.1270 5.2059 5.2059 5.7090 5.7090 5.8422 5.8422 6.2944 6.2944 6.4401 6.4401 6.5838 6.5838 6.9971 6.9971 9.7001 9.7001 10.1250 10.1250 10.6954 10.6954 11.5683 11.5683 11.8262 11.8262 12.4818 12.4818 12.8007 12.8007 13.4161 13.4161 13.9046 13.9046 14.2659 14.2659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5525 0.1316 ( 6924 PWs) bands (ev): -15.2485 -15.2485 -14.5350 -14.5350 -12.4832 -12.4832 -11.9106 -11.9106 -11.2830 -11.2830 -11.1596 -11.1596 -4.1986 -4.1986 -4.1607 -4.1607 -4.1117 -4.1117 -4.0919 -4.0919 -3.6974 -3.6974 -3.6761 -3.6761 -3.6608 -3.6608 -3.6338 -3.6338 -2.1526 -2.1526 -2.1061 -2.1061 -2.0622 -2.0622 -2.0295 -2.0295 -1.9702 -1.9702 -1.9250 -1.9250 -1.7873 -1.7873 -1.6625 -1.6625 -1.5679 -1.5679 -1.5319 -1.5319 -1.4778 -1.4778 -1.4418 -1.4418 -0.8977 -0.8977 -0.2614 -0.2614 0.0582 0.0582 0.2638 0.2638 0.4347 0.4347 1.0683 1.0683 1.1796 1.1796 1.8307 1.8307 2.5530 2.5530 2.8075 2.8075 3.1716 3.1716 3.6684 3.6684 4.1089 4.1089 4.7003 4.7003 5.1587 5.1587 5.3694 5.3694 5.7280 5.7280 5.9265 5.9265 6.1508 6.1508 6.3710 6.3710 6.6349 6.6349 7.2453 7.2453 9.6968 9.6968 10.0105 10.0105 10.4337 10.4337 11.0763 11.0763 11.8705 11.8705 12.5041 12.5041 12.9670 12.9670 13.6398 13.6398 14.1538 14.1538 14.3434 14.3434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5525-0.6724 ( 6918 PWs) bands (ev): -15.2468 -15.2468 -14.5349 -14.5349 -12.4834 -12.4834 -11.9105 -11.9105 -11.2950 -11.2950 -11.1554 -11.1554 -4.1955 -4.1955 -4.1618 -4.1618 -4.1063 -4.1063 -4.0901 -4.0901 -3.6888 -3.6888 -3.6772 -3.6772 -3.6547 -3.6547 -3.6401 -3.6401 -2.1467 -2.1467 -2.1219 -2.1219 -2.0525 -2.0525 -2.0140 -2.0140 -1.9508 -1.9508 -1.9053 -1.9053 -1.7532 -1.7532 -1.6795 -1.6795 -1.5608 -1.5608 -1.5359 -1.5359 -1.4696 -1.4696 -1.4400 -1.4400 -0.8084 -0.8084 -0.3122 -0.3122 0.0160 0.0160 0.2082 0.2082 0.4336 0.4336 1.2115 1.2115 1.2317 1.2317 1.4237 1.4237 2.4345 2.4345 2.6561 2.6561 3.1401 3.1401 3.9216 3.9216 4.1531 4.1531 5.0175 5.0175 5.2830 5.2830 5.4272 5.4272 5.7254 5.7254 5.8308 5.8308 5.9028 5.9028 6.4248 6.4248 6.6620 6.6620 7.3499 7.3499 9.7883 9.7883 9.9481 9.9481 10.5482 10.5482 10.7260 10.7260 11.8700 11.8700 12.5353 12.5353 12.9957 12.9957 13.4306 13.4306 13.9656 13.9656 14.2964 14.2964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5525-0.4044 ( 6931 PWs) bands (ev): -15.2471 -15.2471 -14.5360 -14.5360 -12.4833 -12.4833 -11.9105 -11.9105 -11.2955 -11.2955 -11.1490 -11.1490 -4.1967 -4.1967 -4.1625 -4.1625 -4.1128 -4.1128 -4.0918 -4.0918 -3.6922 -3.6922 -3.6752 -3.6752 -3.6526 -3.6526 -3.6434 -3.6434 -2.1649 -2.1649 -2.1055 -2.1055 -2.0606 -2.0606 -2.0103 -2.0103 -1.9751 -1.9751 -1.9156 -1.9156 -1.7285 -1.7285 -1.6973 -1.6973 -1.5680 -1.5680 -1.5261 -1.5261 -1.4871 -1.4871 -1.4412 -1.4412 -0.8338 -0.8338 -0.2991 -0.2991 0.0072 0.0072 0.2279 0.2279 0.3893 0.3893 1.0146 1.0146 1.2837 1.2837 1.8297 1.8297 2.3857 2.3857 2.8206 2.8206 3.2094 3.2094 3.8611 3.8611 4.1661 4.1661 4.6826 4.6826 5.2501 5.2501 5.4149 5.4149 5.7094 5.7094 5.8643 5.8643 6.0087 6.0087 6.3594 6.3594 6.5270 6.5270 7.2077 7.2077 9.9281 9.9281 10.0905 10.0905 10.5063 10.5063 11.1327 11.1327 12.0387 12.0387 12.4284 12.4284 12.8215 12.8215 13.5056 13.5056 13.8158 13.8158 14.2873 14.2873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1906-0.0682 ( 6950 PWs) bands (ev): -15.2784 -15.2784 -14.5469 -14.5469 -12.4186 -12.4186 -11.8681 -11.8681 -11.2858 -11.2858 -11.1707 -11.1707 -4.2014 -4.2014 -4.1599 -4.1599 -4.1206 -4.1206 -4.0929 -4.0929 -3.7061 -3.7061 -3.6846 -3.6846 -3.6572 -3.6572 -3.6187 -3.6187 -2.2171 -2.2171 -2.1072 -2.1072 -2.0861 -2.0861 -2.0438 -2.0438 -1.9855 -1.9855 -1.9636 -1.9636 -1.9313 -1.9313 -1.6651 -1.6651 -1.5841 -1.5841 -1.5256 -1.5256 -1.5015 -1.5015 -1.4376 -1.4376 -1.3006 -1.3006 -0.5032 -0.5032 -0.1621 -0.1621 0.6939 0.6939 0.8344 0.8344 1.0034 1.0034 1.1214 1.1214 2.2165 2.2165 2.5771 2.5771 3.0426 3.0426 3.2855 3.2855 3.9709 3.9709 4.2909 4.2909 4.6527 4.6527 5.1264 5.1264 5.2911 5.2911 5.7975 5.7975 5.9801 5.9801 6.4153 6.4153 6.4629 6.4629 6.6714 6.6714 6.7972 6.7972 9.3323 9.3323 9.8074 9.8074 10.8352 10.8352 11.3795 11.3795 11.5607 11.5607 12.3674 12.3674 12.6619 12.6619 13.2562 13.2562 13.6676 13.6676 14.1142 14.1142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1906 0.1998 ( 6950 PWs) bands (ev): -15.2772 -15.2772 -14.5465 -14.5465 -12.4186 -12.4186 -11.8681 -11.8681 -11.2936 -11.2936 -11.1701 -11.1701 -4.1991 -4.1991 -4.1604 -4.1604 -4.1193 -4.1193 -4.0908 -4.0908 -3.7024 -3.7024 -3.6856 -3.6856 -3.6556 -3.6556 -3.6185 -3.6185 -2.2176 -2.2176 -2.1314 -2.1314 -2.0795 -2.0795 -2.0428 -2.0428 -1.9840 -1.9840 -1.9320 -1.9320 -1.8690 -1.8690 -1.6700 -1.6700 -1.5737 -1.5737 -1.5370 -1.5370 -1.4803 -1.4803 -1.4336 -1.4336 -1.2715 -1.2715 -0.5563 -0.5563 -0.1635 -0.1635 0.6747 0.6747 0.8703 0.8703 0.9870 0.9870 1.1681 1.1681 1.7888 1.7888 2.6213 2.6213 2.8717 2.8717 3.4152 3.4152 4.0818 4.0818 4.4587 4.4587 4.7824 4.7824 5.1666 5.1666 5.4302 5.4302 5.7713 5.7713 5.9029 5.9029 6.3520 6.3520 6.4961 6.4961 6.5405 6.5405 6.7016 6.7016 9.4389 9.4389 9.7061 9.7061 10.9305 10.9305 11.4383 11.4383 11.6626 11.6626 12.3777 12.3777 12.6951 12.6951 13.3082 13.3082 13.6852 13.6852 14.0126 14.0126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1906-0.6042 ( 6935 PWs) bands (ev): -15.2737 -15.2737 -14.5476 -14.5476 -12.4188 -12.4188 -11.8679 -11.8679 -11.3203 -11.3203 -11.1538 -11.1538 -4.1947 -4.1947 -4.1635 -4.1635 -4.1184 -4.1184 -4.0898 -4.0898 -3.6948 -3.6948 -3.6837 -3.6837 -3.6493 -3.6493 -3.6230 -3.6230 -2.2226 -2.2226 -2.1446 -2.1446 -2.0609 -2.0609 -2.0131 -2.0131 -1.9757 -1.9757 -1.9011 -1.9011 -1.7719 -1.7719 -1.6550 -1.6550 -1.5731 -1.5731 -1.5397 -1.5397 -1.4814 -1.4814 -1.4272 -1.4272 -1.2170 -1.2170 -0.6780 -0.6780 -0.1775 -0.1775 0.5280 0.5280 0.9214 0.9214 1.0572 1.0572 1.2259 1.2259 1.2829 1.2829 2.5236 2.5236 3.0122 3.0122 3.4446 3.4446 4.3948 4.3948 4.6008 4.6008 5.0840 5.0840 5.2407 5.2407 5.5214 5.5214 5.7107 5.7107 5.7710 5.7710 5.9771 5.9771 6.2050 6.2050 6.5134 6.5134 6.6577 6.6577 9.6047 9.6047 10.2385 10.2385 10.9344 10.9344 11.4143 11.4143 11.9276 11.9276 12.4689 12.4689 12.6691 12.6691 13.1233 13.1233 13.5609 13.5609 13.8962 13.8962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1906-0.3362 ( 6936 PWs) bands (ev): -15.2749 -15.2749 -14.5480 -14.5480 -12.4187 -12.4187 -11.8679 -11.8679 -11.3136 -11.3136 -11.1533 -11.1533 -4.1964 -4.1964 -4.1634 -4.1634 -4.1204 -4.1204 -4.0911 -4.0911 -3.6983 -3.6983 -3.6826 -3.6826 -3.6510 -3.6510 -3.6232 -3.6232 -2.2180 -2.2180 -2.1276 -2.1276 -2.0688 -2.0688 -2.0277 -2.0277 -1.9823 -1.9823 -1.9202 -1.9202 -1.8153 -1.8153 -1.6622 -1.6622 -1.5757 -1.5757 -1.5406 -1.5406 -1.4883 -1.4883 -1.4339 -1.4339 -1.2715 -1.2715 -0.6246 -0.6246 -0.1746 -0.1746 0.5648 0.5648 0.7915 0.7915 1.0980 1.0980 1.1880 1.1880 1.7270 1.7270 2.4704 2.4704 3.0189 3.0189 3.4206 3.4206 4.4234 4.4234 4.4974 4.4974 4.7818 4.7818 5.2879 5.2879 5.4075 5.4075 5.6358 5.6358 5.8698 5.8698 6.0417 6.0417 6.3474 6.3474 6.5952 6.5952 6.6505 6.6505 9.6699 9.6699 10.0581 10.0581 11.0125 11.0125 11.4784 11.4784 11.7388 11.7388 12.2450 12.2450 12.6650 12.6650 13.1554 13.1554 13.5815 13.5815 13.9510 13.9510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0857-0.1364 ( 6929 PWs) bands (ev): -15.2891 -15.2891 -14.5614 -14.5614 -12.3837 -12.3837 -11.8350 -11.8350 -11.3050 -11.3050 -11.1672 -11.1672 -4.2010 -4.2010 -4.1614 -4.1614 -4.1224 -4.1224 -4.0958 -4.0958 -3.7067 -3.7067 -3.6955 -3.6955 -3.6429 -3.6429 -3.6164 -3.6164 -2.3025 -2.3025 -2.1273 -2.1273 -2.0920 -2.0920 -2.0418 -2.0418 -2.0004 -2.0004 -1.9587 -1.9587 -1.9408 -1.9408 -1.6935 -1.6935 -1.5570 -1.5570 -1.5178 -1.5178 -1.5025 -1.5025 -1.4214 -1.4214 -1.3829 -1.3829 -0.7102 -0.7102 -0.1620 -0.1620 0.5846 0.5846 1.0257 1.0257 1.0617 1.0617 1.3545 1.3545 1.9364 1.9364 2.4411 2.4411 2.9146 2.9146 3.9198 3.9198 4.0028 4.0028 4.2352 4.2352 4.9229 4.9229 5.2302 5.2302 5.5427 5.5427 5.9135 5.9135 6.0668 6.0668 6.1124 6.1124 6.2950 6.2950 6.6040 6.6040 6.7839 6.7839 9.5280 9.5280 10.1352 10.1352 10.6105 10.6105 11.1548 11.1548 11.8883 11.8883 12.2186 12.2186 12.5897 12.5897 13.0114 13.0114 13.2902 13.2902 13.9123 13.9123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0857 0.1316 ( 6934 PWs) bands (ev): -15.2897 -15.2897 -14.5597 -14.5597 -12.3837 -12.3837 -11.8351 -11.8351 -11.2924 -11.2924 -11.1841 -11.1841 -4.2011 -4.2011 -4.1596 -4.1596 -4.1218 -4.1218 -4.0941 -4.0941 -3.7035 -3.7035 -3.6983 -3.6983 -3.6493 -3.6493 -3.6128 -3.6128 -2.3276 -2.3276 -2.1422 -2.1422 -2.1034 -2.1034 -2.0426 -2.0426 -1.9875 -1.9875 -1.9494 -1.9494 -1.9010 -1.9010 -1.7168 -1.7168 -1.5463 -1.5463 -1.5172 -1.5172 -1.4790 -1.4790 -1.4192 -1.4192 -1.3318 -1.3318 -0.7146 -0.7146 -0.1594 -0.1594 0.7860 0.7860 0.9580 0.9580 0.9923 0.9923 1.3606 1.3606 1.5769 1.5769 2.5565 2.5565 2.9884 2.9884 3.7840 3.7840 3.8988 3.8988 4.4381 4.4381 4.9123 4.9123 5.2831 5.2831 5.5358 5.5358 5.9290 5.9290 6.1336 6.1336 6.1890 6.1890 6.4540 6.4540 6.5025 6.5025 6.5570 6.5570 9.3226 9.3226 10.2263 10.2263 10.7563 10.7563 11.2119 11.2119 11.9675 11.9675 12.2553 12.2553 12.4438 12.4438 12.8763 12.8763 13.4040 13.4040 14.0860 14.0860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0857-0.6724 ( 6943 PWs) bands (ev): -15.2860 -15.2860 -14.5610 -14.5610 -12.3837 -12.3837 -11.8349 -11.8349 -11.3242 -11.3242 -11.1633 -11.1633 -4.1967 -4.1967 -4.1635 -4.1635 -4.1222 -4.1222 -4.0941 -4.0941 -3.7025 -3.7025 -3.6893 -3.6893 -3.6436 -3.6436 -3.6169 -3.6169 -2.3171 -2.3171 -2.1495 -2.1495 -2.0652 -2.0652 -2.0367 -2.0367 -1.9829 -1.9829 -1.9168 -1.9168 -1.7879 -1.7879 -1.7184 -1.7184 -1.5423 -1.5423 -1.5195 -1.5195 -1.4706 -1.4706 -1.4185 -1.4185 -1.2765 -1.2765 -0.8750 -0.8750 -0.1806 -0.1806 0.8944 0.8944 0.9320 0.9320 0.9953 0.9953 1.1237 1.1237 1.3810 1.3810 2.2322 2.2322 3.2373 3.2373 3.8723 3.8723 4.3287 4.3287 4.9547 4.9547 4.9785 4.9785 5.1884 5.1884 5.3905 5.3905 5.6933 5.6933 5.9054 5.9054 6.1378 6.1378 6.1856 6.1856 6.2384 6.2384 6.7092 6.7092 9.6911 9.6911 10.1422 10.1422 11.3033 11.3033 11.5562 11.5562 11.9524 11.9524 12.3092 12.3092 12.6985 12.6985 12.9909 12.9909 13.2208 13.2208 13.8705 13.8705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0857-0.4044 ( 6937 PWs) bands (ev): -15.2853 -15.2853 -14.5628 -14.5628 -12.3837 -12.3837 -11.8348 -11.8348 -11.3326 -11.3326 -11.1506 -11.1506 -4.1958 -4.1958 -4.1656 -4.1656 -4.1242 -4.1242 -4.0949 -4.0949 -3.7000 -3.7000 -3.6931 -3.6931 -3.6342 -3.6342 -3.6227 -3.6227 -2.2973 -2.2973 -2.1418 -2.1418 -2.0539 -2.0539 -2.0311 -2.0311 -1.9927 -1.9927 -1.9207 -1.9207 -1.8223 -1.8223 -1.6972 -1.6972 -1.5518 -1.5518 -1.5248 -1.5248 -1.4869 -1.4869 -1.4207 -1.4207 -1.3372 -1.3372 -0.8797 -0.8797 -0.1737 -0.1737 0.5374 0.5374 1.0344 1.0344 1.0643 1.0643 1.3735 1.3735 1.5392 1.5392 2.2513 2.2513 3.0891 3.0891 3.8965 3.8965 4.3724 4.3724 4.8806 4.8806 4.9977 4.9977 5.1011 5.1011 5.5740 5.5740 5.6915 5.6915 5.8813 5.8813 6.0169 6.0169 6.0822 6.0822 6.3513 6.3513 6.7337 6.7337 9.8894 9.8894 10.1355 10.1355 11.0864 11.0864 11.5972 11.5972 11.9275 11.9275 12.4099 12.4099 12.5467 12.5467 12.9780 12.9780 13.1935 13.1935 13.6893 13.6893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3619-0.2046 ( 6926 PWs) bands (ev): -15.2688 -15.2688 -14.5575 -14.5575 -12.4253 -12.4253 -11.8600 -11.8600 -11.3070 -11.3070 -11.1528 -11.1528 -4.1993 -4.1993 -4.1641 -4.1641 -4.1183 -4.1183 -4.0992 -4.0992 -3.7010 -3.7010 -3.6844 -3.6844 -3.6563 -3.6563 -3.6226 -3.6226 -2.2285 -2.2285 -2.1061 -2.1061 -2.0804 -2.0804 -2.0355 -2.0355 -1.9770 -1.9770 -1.9467 -1.9467 -1.8614 -1.8614 -1.6725 -1.6725 -1.5736 -1.5736 -1.5278 -1.5278 -1.4969 -1.4969 -1.4296 -1.4296 -1.2538 -1.2538 -0.6495 -0.6495 -0.0055 -0.0055 0.5509 0.5509 0.7839 0.7839 1.0892 1.0892 1.2038 1.2038 1.9487 1.9487 2.4613 2.4613 2.8691 2.8691 3.4244 3.4244 4.0953 4.0953 4.1907 4.1907 4.7661 4.7661 5.1552 5.1552 5.5338 5.5338 5.7629 5.7629 5.9949 5.9949 6.1554 6.1554 6.4930 6.4930 6.5918 6.5918 6.7682 6.7682 9.5613 9.5613 10.0814 10.0814 11.1105 11.1105 11.4535 11.4535 11.8530 11.8530 12.3334 12.3334 12.6552 12.6552 13.2143 13.2143 13.5886 13.5886 14.1095 14.1095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3619 0.0634 ( 6939 PWs) bands (ev): -15.2705 -15.2705 -14.5550 -14.5550 -12.4253 -12.4253 -11.8602 -11.8602 -11.2878 -11.2878 -11.1751 -11.1751 -4.2012 -4.2012 -4.1599 -4.1599 -4.1154 -4.1154 -4.0968 -4.0968 -3.7036 -3.7036 -3.6887 -3.6887 -3.6600 -3.6600 -3.6167 -3.6167 -2.2361 -2.2361 -2.1206 -2.1206 -2.0835 -2.0835 -2.0463 -2.0463 -1.9809 -1.9809 -1.9443 -1.9443 -1.8654 -1.8654 -1.6779 -1.6779 -1.5627 -1.5627 -1.5292 -1.5292 -1.4705 -1.4705 -1.4285 -1.4285 -1.2192 -1.2192 -0.6136 -0.6136 0.0102 0.0102 0.6810 0.6810 0.7928 0.7928 1.0793 1.0793 1.1333 1.1333 1.5989 1.5989 2.7772 2.7772 2.9627 2.9627 3.2551 3.2551 3.6973 3.6973 4.2364 4.2364 4.8902 4.8902 5.1888 5.1888 5.5241 5.5241 5.9177 5.9177 6.0492 6.0492 6.3603 6.3603 6.4590 6.4590 6.5360 6.5360 6.7527 6.7527 9.5157 9.5157 9.8736 9.8736 10.9204 10.9204 11.2989 11.2989 11.8639 11.8639 12.3424 12.3424 12.9121 12.9121 13.2140 13.2140 13.7558 13.7558 14.2511 14.2511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3619-0.7406 ( 6937 PWs) bands (ev): -15.2685 -15.2685 -14.5551 -14.5551 -12.4254 -12.4254 -11.8601 -11.8601 -11.3035 -11.3035 -11.1677 -11.1677 -4.1982 -4.1982 -4.1617 -4.1617 -4.1135 -4.1135 -4.0955 -4.0955 -3.7003 -3.7003 -3.6866 -3.6866 -3.6568 -3.6568 -3.6183 -3.6183 -2.2415 -2.2415 -2.1299 -2.1299 -2.0672 -2.0672 -2.0414 -2.0414 -1.9714 -1.9714 -1.9222 -1.9222 -1.8018 -1.8018 -1.6713 -1.6713 -1.5611 -1.5611 -1.5302 -1.5302 -1.4640 -1.4640 -1.4248 -1.4248 -1.1490 -1.1490 -0.7082 -0.7082 -0.0128 -0.0128 0.6240 0.6240 0.8665 0.8665 1.1368 1.1368 1.2267 1.2267 1.2750 1.2750 2.1999 2.1999 3.1741 3.1741 3.4016 3.4016 3.8367 3.8367 4.5531 4.5531 5.0816 5.0816 5.1874 5.1874 5.5309 5.5309 5.8392 5.8392 5.9487 5.9487 6.1485 6.1485 6.4338 6.4338 6.5604 6.5604 6.6282 6.6282 9.7419 9.7419 10.0613 10.0613 10.8857 10.8857 11.3138 11.3138 11.9245 11.9245 12.5068 12.5068 12.7279 12.7279 13.1835 13.1835 13.7758 13.7758 14.1056 14.1056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3619-0.4726 ( 6929 PWs) bands (ev): -15.2668 -15.2668 -14.5576 -14.5576 -12.4255 -12.4255 -11.8599 -11.8599 -11.3200 -11.3200 -11.1481 -11.1481 -4.1960 -4.1960 -4.1657 -4.1657 -4.1181 -4.1181 -4.0966 -4.0966 -3.6980 -3.6980 -3.6833 -3.6833 -3.6514 -3.6514 -3.6248 -3.6248 -2.2371 -2.2371 -2.1238 -2.1238 -2.0647 -2.0647 -2.0111 -2.0111 -1.9832 -1.9832 -1.9207 -1.9207 -1.7882 -1.7882 -1.6760 -1.6760 -1.5688 -1.5688 -1.5253 -1.5253 -1.4848 -1.4848 -1.4283 -1.4283 -1.1811 -1.1811 -0.7472 -0.7472 -0.0237 -0.0237 0.5509 0.5509 0.7129 0.7129 1.1412 1.1412 1.2440 1.2440 1.6738 1.6738 2.1060 2.1060 3.1177 3.1177 3.5528 3.5528 4.1308 4.1308 4.2859 4.2859 4.9215 4.9215 5.2527 5.2527 5.5933 5.5933 5.7901 5.7901 5.9052 5.9052 6.0888 6.0888 6.3438 6.3438 6.5322 6.5322 6.6633 6.6633 9.7341 9.7341 10.3140 10.3140 11.1211 11.1211 11.5098 11.5098 11.8462 11.8462 12.2766 12.2766 12.6759 12.6759 13.2270 13.2270 13.6239 13.6239 13.9380 13.9380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7430 0.0682 ( 6909 PWs) bands (ev): -15.2450 -15.2450 -14.5402 -14.5402 -12.4858 -12.4858 -11.9076 -11.9076 -11.2914 -11.2914 -11.1465 -11.1465 -4.1981 -4.1981 -4.1645 -4.1645 -4.1137 -4.1137 -4.0988 -4.0988 -3.6940 -3.6940 -3.6785 -3.6785 -3.6541 -3.6541 -3.6435 -3.6435 -2.1687 -2.1687 -2.1053 -2.1053 -2.0755 -2.0755 -2.0166 -2.0166 -1.9729 -1.9729 -1.9359 -1.9359 -1.7404 -1.7404 -1.6951 -1.6951 -1.5673 -1.5673 -1.5294 -1.5294 -1.4891 -1.4891 -1.4452 -1.4452 -0.8153 -0.8153 -0.3197 -0.3197 -0.0259 -0.0259 0.2969 0.2969 0.4449 0.4449 0.9444 0.9444 1.2751 1.2751 2.0607 2.0607 2.3966 2.3966 2.9949 2.9949 3.2594 3.2594 3.7486 3.7486 3.8888 3.8888 4.6567 4.6567 5.0607 5.0607 5.2461 5.2461 5.7422 5.7422 5.9032 5.9032 6.2366 6.2366 6.4700 6.4700 6.5823 6.5823 6.9421 6.9421 9.7264 9.7264 10.1534 10.1534 10.8007 10.8007 11.6546 11.6546 11.8203 11.8203 12.5701 12.5701 13.0127 13.0127 13.3753 13.3753 13.7322 13.7322 14.2011 14.2011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7430 0.3362 ( 6933 PWs) bands (ev): -15.2453 -15.2453 -14.5387 -14.5387 -12.4858 -12.4858 -11.9077 -11.9077 -11.2859 -11.2859 -11.1570 -11.1570 -4.1990 -4.1990 -4.1609 -4.1609 -4.1086 -4.1086 -4.0958 -4.0958 -3.6957 -3.6957 -3.6756 -3.6756 -3.6615 -3.6615 -3.6364 -3.6364 -2.1618 -2.1618 -2.0931 -2.0931 -2.0667 -2.0667 -2.0335 -2.0335 -1.9613 -1.9613 -1.9302 -1.9302 -1.7829 -1.7829 -1.6652 -1.6652 -1.5644 -1.5644 -1.5296 -1.5296 -1.4813 -1.4813 -1.4360 -1.4360 -0.8081 -0.8081 -0.3169 -0.3169 0.0110 0.0110 0.2488 0.2488 0.5129 0.5129 1.0093 1.0093 1.2539 1.2539 1.7303 1.7303 2.6129 2.6129 2.7180 2.7180 3.2128 3.2128 3.4665 3.4665 4.1633 4.1633 4.8315 4.8315 5.1399 5.1399 5.4879 5.4879 5.7056 5.7056 5.9162 5.9162 6.1744 6.1744 6.3745 6.3745 6.5572 6.5572 7.2441 7.2441 9.5913 9.5913 9.8861 9.8861 10.7330 10.7330 11.2707 11.2707 11.9356 11.9356 12.5146 12.5146 13.1389 13.1389 13.4137 13.4137 13.8994 13.8994 14.3249 14.3249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7430-0.4678 ( 6929 PWs) bands (ev): -15.2448 -15.2448 -14.5378 -14.5378 -12.4858 -12.4858 -11.9077 -11.9077 -11.2879 -11.2879 -11.1613 -11.1613 -4.1978 -4.1978 -4.1595 -4.1595 -4.1034 -4.1034 -4.0936 -4.0936 -3.6936 -3.6936 -3.6781 -3.6781 -3.6595 -3.6595 -3.6343 -3.6343 -2.1422 -2.1422 -2.1197 -2.1197 -2.0563 -2.0563 -2.0174 -2.0174 -1.9590 -1.9590 -1.9139 -1.9139 -1.7842 -1.7842 -1.6600 -1.6600 -1.5571 -1.5571 -1.5378 -1.5378 -1.4662 -1.4662 -1.4334 -1.4334 -0.7548 -0.7548 -0.3579 -0.3579 0.0189 0.0189 0.2243 0.2243 0.5232 0.5232 1.1900 1.1900 1.2581 1.2581 1.3615 1.3615 2.4701 2.4701 2.7612 2.7612 3.0489 3.0489 3.4295 3.4295 4.4064 4.4064 5.1421 5.1421 5.1855 5.1855 5.3662 5.3662 5.8577 5.8577 5.8952 5.8952 5.9675 5.9675 6.3936 6.3936 6.6704 6.6704 7.3530 7.3530 9.6335 9.6335 9.8628 9.8628 10.5423 10.5423 10.8582 10.8582 11.9739 11.9739 12.4891 12.4891 13.0479 13.0479 13.5826 13.5826 14.1474 14.1474 14.3047 14.3047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7430-0.1998 ( 6914 PWs) bands (ev): -15.2444 -15.2444 -14.5393 -14.5393 -12.4859 -12.4859 -11.9076 -11.9076 -11.2935 -11.2935 -11.1506 -11.1506 -4.1968 -4.1968 -4.1635 -4.1635 -4.1092 -4.1092 -4.0955 -4.0955 -3.6917 -3.6917 -3.6782 -3.6782 -3.6542 -3.6542 -3.6424 -3.6424 -2.1656 -2.1656 -2.1021 -2.1021 -2.0652 -2.0652 -2.0159 -2.0159 -1.9657 -1.9657 -1.9199 -1.9199 -1.7505 -1.7505 -1.6855 -1.6855 -1.5671 -1.5671 -1.5237 -1.5237 -1.4869 -1.4869 -1.4372 -1.4372 -0.7604 -0.7604 -0.3500 -0.3500 -0.0330 -0.0330 0.2621 0.2621 0.4641 0.4641 1.0129 1.0129 1.2784 1.2784 1.7832 1.7832 2.3487 2.3487 2.6887 2.6887 3.4475 3.4475 3.6703 3.6703 4.0941 4.0941 4.7683 4.7683 5.0898 5.0898 5.4703 5.4703 5.7132 5.7132 5.8559 5.8559 6.1607 6.1607 6.4042 6.4042 6.5868 6.5868 7.2173 7.2173 9.6889 9.6889 10.0735 10.0735 10.7282 10.7282 11.1741 11.1741 11.8595 11.8595 12.5631 12.5631 13.0645 13.0645 13.5203 13.5203 13.7590 13.7590 14.2341 14.2341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4668-0.0000 ( 6929 PWs) bands (ev): -15.2511 -15.2511 -14.5335 -14.5335 -12.4815 -12.4815 -11.9125 -11.9125 -11.2789 -11.2789 -11.1572 -11.1572 -4.2000 -4.2000 -4.1618 -4.1618 -4.1166 -4.1166 -4.0937 -4.0937 -3.7017 -3.7017 -3.6746 -3.6746 -3.6611 -3.6611 -3.6339 -3.6339 -2.1603 -2.1603 -2.1046 -2.1046 -2.0686 -2.0686 -2.0304 -2.0304 -1.9738 -1.9738 -1.9461 -1.9461 -1.7923 -1.7923 -1.6640 -1.6640 -1.5664 -1.5664 -1.5372 -1.5372 -1.4797 -1.4797 -1.4578 -1.4578 -0.9714 -0.9714 -0.2062 -0.2062 0.0665 0.0665 0.2977 0.2977 0.3895 0.3895 1.0336 1.0336 1.1335 1.1335 2.2607 2.2607 2.5408 2.5408 2.8306 2.8306 3.3841 3.3841 3.8111 3.8111 3.9870 3.9870 4.5503 4.5503 4.6889 4.6889 5.2050 5.2050 5.7318 5.7318 5.9538 5.9538 6.2842 6.2842 6.4567 6.4567 6.6584 6.6584 7.0285 7.0285 9.6309 9.6309 10.2072 10.2072 10.5260 10.5260 11.5660 11.5660 11.6889 11.6889 12.5429 12.5429 12.8858 12.8858 13.3440 13.3440 13.9000 13.9000 14.3445 14.3445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4668 0.2680 ( 6931 PWs) bands (ev): -15.2496 -15.2496 -14.5333 -14.5333 -12.4817 -12.4817 -11.9124 -11.9124 -11.2893 -11.2893 -11.1543 -11.1543 -4.1972 -4.1972 -4.1623 -4.1623 -4.1125 -4.1125 -4.0904 -4.0904 -3.6949 -3.6949 -3.6731 -3.6731 -3.6577 -3.6577 -3.6389 -3.6389 -2.1571 -2.1571 -2.1051 -2.1051 -2.0550 -2.0550 -2.0320 -2.0320 -1.9650 -1.9650 -1.9225 -1.9225 -1.7525 -1.7525 -1.6843 -1.6843 -1.5648 -1.5648 -1.5323 -1.5323 -1.4820 -1.4820 -1.4479 -1.4479 -0.9144 -0.9144 -0.2414 -0.2414 0.0620 0.0620 0.2047 0.2047 0.4041 0.4041 1.0515 1.0515 1.2099 1.2099 1.8870 1.8870 2.5525 2.5525 2.7295 2.7295 3.0781 3.0781 3.9664 3.9664 4.2801 4.2801 4.7413 4.7413 4.8735 4.8735 5.4304 5.4304 5.6776 5.6776 5.8129 5.8129 6.1758 6.1758 6.4186 6.4186 6.5515 6.5515 7.2215 7.2215 9.7412 9.7412 10.0180 10.0180 10.4753 10.4753 11.2912 11.2912 11.9369 11.9369 12.5661 12.5661 12.9318 12.9318 13.2499 13.2499 13.6511 13.6511 14.2901 14.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4668-0.5360 ( 6958 PWs) bands (ev): -15.2481 -15.2481 -14.5331 -14.5331 -12.4818 -12.4818 -11.9123 -11.9123 -11.2991 -11.2991 -11.1520 -11.1520 -4.1957 -4.1957 -4.1606 -4.1606 -4.1091 -4.1091 -4.0876 -4.0876 -3.6882 -3.6882 -3.6753 -3.6753 -3.6520 -3.6520 -3.6423 -3.6423 -2.1507 -2.1507 -2.1223 -2.1223 -2.0495 -2.0495 -2.0059 -2.0059 -1.9611 -1.9611 -1.8973 -1.8973 -1.7334 -1.7334 -1.6868 -1.6868 -1.5614 -1.5614 -1.5367 -1.5367 -1.4724 -1.4724 -1.4392 -1.4392 -0.8358 -0.8358 -0.2780 -0.2780 0.0369 0.0369 0.1167 0.1167 0.4223 0.4223 1.2103 1.2103 1.2365 1.2365 1.4101 1.4101 2.6366 2.6366 2.6716 2.6716 2.9486 2.9486 3.8727 3.8727 4.4377 4.4377 5.0558 5.0558 5.2329 5.2329 5.3208 5.3208 5.7724 5.7724 5.8476 5.8476 5.8781 5.8781 6.4273 6.4273 6.4699 6.4699 7.3448 7.3448 9.7215 9.7215 10.0050 10.0050 10.5429 10.5429 10.8963 10.8963 12.0811 12.0811 12.5706 12.5706 12.8123 12.8123 13.3055 13.3055 13.8232 13.8232 14.2327 14.2327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4668-0.2680 ( 6931 PWs) bands (ev): -15.2496 -15.2496 -14.5333 -14.5333 -12.4817 -12.4817 -11.9124 -11.9124 -11.2893 -11.2893 -11.1543 -11.1543 -4.1972 -4.1972 -4.1623 -4.1623 -4.1125 -4.1125 -4.0904 -4.0904 -3.6949 -3.6949 -3.6731 -3.6731 -3.6577 -3.6577 -3.6389 -3.6389 -2.1571 -2.1571 -2.1051 -2.1051 -2.0550 -2.0550 -2.0320 -2.0320 -1.9650 -1.9650 -1.9225 -1.9225 -1.7525 -1.7525 -1.6843 -1.6843 -1.5648 -1.5648 -1.5323 -1.5323 -1.4820 -1.4820 -1.4479 -1.4479 -0.9144 -0.9144 -0.2414 -0.2414 0.0620 0.0620 0.2047 0.2047 0.4041 0.4041 1.0515 1.0515 1.2099 1.2099 1.8870 1.8870 2.5525 2.5525 2.7295 2.7295 3.0781 3.0781 3.9664 3.9664 4.2801 4.2801 4.7413 4.7413 4.8735 4.8735 5.4304 5.4304 5.6776 5.6776 5.8129 5.8129 6.1758 6.1758 6.4186 6.4186 6.5515 6.5515 7.2215 7.2215 9.7412 9.7412 10.0180 10.0180 10.4753 10.4753 11.2912 11.2912 11.9369 11.9369 12.5661 12.5661 12.9318 12.9318 13.2499 13.2499 13.6511 13.6511 14.2902 14.2902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3811-0.1364 ( 6929 PWs) bands (ev): -15.2488 -15.2488 -14.5361 -14.5361 -12.4831 -12.4831 -11.9106 -11.9106 -11.2840 -11.2840 -11.1528 -11.1528 -4.1995 -4.1995 -4.1627 -4.1627 -4.1149 -4.1149 -4.0961 -4.0961 -3.6985 -3.6985 -3.6724 -3.6724 -3.6615 -3.6615 -3.6383 -3.6383 -2.1657 -2.1657 -2.0964 -2.0964 -2.0752 -2.0752 -2.0309 -2.0309 -1.9635 -1.9635 -1.9501 -1.9501 -1.7731 -1.7731 -1.6759 -1.6759 -1.5576 -1.5576 -1.5417 -1.5417 -1.4858 -1.4858 -1.4514 -1.4514 -0.9171 -0.9171 -0.2492 -0.2492 0.0470 0.0470 0.3041 0.3041 0.3874 0.3874 0.9777 0.9777 1.2134 1.2134 2.1638 2.1638 2.6076 2.6076 2.7523 2.7523 3.4186 3.4186 3.6898 3.6898 3.9446 3.9446 4.5032 4.5032 5.1270 5.1270 5.2059 5.2059 5.7090 5.7090 5.8422 5.8422 6.2944 6.2944 6.4401 6.4401 6.5838 6.5838 6.9971 6.9971 9.7001 9.7001 10.1250 10.1250 10.6954 10.6954 11.5683 11.5683 11.8262 11.8262 12.4818 12.4818 12.8007 12.8007 13.4161 13.4161 13.9046 13.9046 14.2659 14.2659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3811 0.1316 ( 6924 PWs) bands (ev): -15.2485 -15.2485 -14.5350 -14.5350 -12.4832 -12.4832 -11.9106 -11.9106 -11.2830 -11.2830 -11.1596 -11.1596 -4.1986 -4.1986 -4.1607 -4.1607 -4.1117 -4.1117 -4.0919 -4.0919 -3.6974 -3.6974 -3.6761 -3.6761 -3.6608 -3.6608 -3.6338 -3.6338 -2.1526 -2.1526 -2.1061 -2.1061 -2.0622 -2.0622 -2.0295 -2.0295 -1.9702 -1.9702 -1.9250 -1.9250 -1.7873 -1.7873 -1.6625 -1.6625 -1.5679 -1.5679 -1.5319 -1.5319 -1.4778 -1.4778 -1.4418 -1.4418 -0.8977 -0.8977 -0.2614 -0.2614 0.0582 0.0582 0.2638 0.2638 0.4347 0.4347 1.0683 1.0683 1.1796 1.1796 1.8307 1.8307 2.5530 2.5530 2.8075 2.8075 3.1716 3.1716 3.6684 3.6684 4.1089 4.1089 4.7003 4.7003 5.1587 5.1587 5.3694 5.3694 5.7280 5.7280 5.9265 5.9265 6.1508 6.1508 6.3710 6.3710 6.6349 6.6349 7.2453 7.2453 9.6968 9.6968 10.0105 10.0105 10.4337 10.4337 11.0763 11.0763 11.8705 11.8705 12.5041 12.5041 12.9670 12.9670 13.6398 13.6398 14.1538 14.1538 14.3434 14.3434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3811-0.6724 ( 6918 PWs) bands (ev): -15.2468 -15.2468 -14.5349 -14.5349 -12.4834 -12.4834 -11.9105 -11.9105 -11.2950 -11.2950 -11.1554 -11.1554 -4.1955 -4.1955 -4.1618 -4.1618 -4.1063 -4.1063 -4.0901 -4.0901 -3.6888 -3.6888 -3.6772 -3.6772 -3.6547 -3.6547 -3.6401 -3.6401 -2.1467 -2.1467 -2.1219 -2.1219 -2.0525 -2.0525 -2.0140 -2.0140 -1.9508 -1.9508 -1.9053 -1.9053 -1.7532 -1.7532 -1.6795 -1.6795 -1.5608 -1.5608 -1.5359 -1.5359 -1.4696 -1.4696 -1.4400 -1.4400 -0.8084 -0.8084 -0.3122 -0.3122 0.0160 0.0160 0.2082 0.2082 0.4336 0.4336 1.2115 1.2115 1.2317 1.2317 1.4237 1.4237 2.4345 2.4345 2.6561 2.6561 3.1401 3.1401 3.9216 3.9216 4.1531 4.1531 5.0175 5.0175 5.2830 5.2830 5.4272 5.4272 5.7254 5.7254 5.8308 5.8308 5.9028 5.9028 6.4248 6.4248 6.6620 6.6620 7.3499 7.3499 9.7883 9.7883 9.9481 9.9481 10.5482 10.5482 10.7260 10.7260 11.8700 11.8700 12.5353 12.5353 12.9957 12.9957 13.4306 13.4306 13.9656 13.9656 14.2964 14.2964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3811-0.4044 ( 6931 PWs) bands (ev): -15.2471 -15.2471 -14.5360 -14.5360 -12.4833 -12.4833 -11.9105 -11.9105 -11.2955 -11.2955 -11.1490 -11.1490 -4.1967 -4.1967 -4.1625 -4.1625 -4.1128 -4.1128 -4.0918 -4.0918 -3.6922 -3.6922 -3.6752 -3.6752 -3.6526 -3.6526 -3.6434 -3.6434 -2.1649 -2.1649 -2.1055 -2.1055 -2.0606 -2.0606 -2.0103 -2.0103 -1.9751 -1.9751 -1.9156 -1.9156 -1.7285 -1.7285 -1.6973 -1.6973 -1.5680 -1.5680 -1.5261 -1.5261 -1.4871 -1.4871 -1.4412 -1.4412 -0.8338 -0.8338 -0.2991 -0.2991 0.0072 0.0072 0.2279 0.2279 0.3893 0.3893 1.0146 1.0146 1.2837 1.2837 1.8297 1.8297 2.3857 2.3857 2.8206 2.8206 3.2094 3.2094 3.8611 3.8611 4.1661 4.1661 4.6826 4.6826 5.2501 5.2501 5.4149 5.4149 5.7094 5.7094 5.8643 5.8643 6.0087 6.0087 6.3594 6.3594 6.5270 6.5270 7.2077 7.2077 9.9281 9.9281 10.0905 10.0905 10.5063 10.5063 11.1327 11.1327 12.0387 12.0387 12.4284 12.4284 12.8215 12.8215 13.5056 13.5056 13.8158 13.8158 14.2873 14.2873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1049-0.2046 ( 6926 PWs) bands (ev): -15.2688 -15.2688 -14.5575 -14.5575 -12.4253 -12.4253 -11.8600 -11.8600 -11.3070 -11.3070 -11.1528 -11.1528 -4.1993 -4.1993 -4.1641 -4.1641 -4.1183 -4.1183 -4.0992 -4.0992 -3.7010 -3.7010 -3.6844 -3.6844 -3.6563 -3.6563 -3.6226 -3.6226 -2.2285 -2.2285 -2.1061 -2.1061 -2.0804 -2.0804 -2.0355 -2.0355 -1.9770 -1.9770 -1.9467 -1.9467 -1.8614 -1.8614 -1.6725 -1.6725 -1.5736 -1.5736 -1.5278 -1.5278 -1.4969 -1.4969 -1.4296 -1.4296 -1.2538 -1.2538 -0.6495 -0.6495 -0.0055 -0.0055 0.5509 0.5509 0.7839 0.7839 1.0892 1.0892 1.2038 1.2038 1.9487 1.9487 2.4613 2.4613 2.8691 2.8691 3.4244 3.4244 4.0953 4.0953 4.1907 4.1907 4.7661 4.7661 5.1552 5.1552 5.5338 5.5338 5.7629 5.7629 5.9949 5.9949 6.1554 6.1554 6.4930 6.4930 6.5918 6.5918 6.7682 6.7682 9.5613 9.5613 10.0814 10.0814 11.1105 11.1105 11.4535 11.4535 11.8530 11.8530 12.3334 12.3334 12.6552 12.6552 13.2143 13.2143 13.5886 13.5886 14.1095 14.1095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1049 0.0634 ( 6939 PWs) bands (ev): -15.2705 -15.2705 -14.5550 -14.5550 -12.4253 -12.4253 -11.8602 -11.8602 -11.2878 -11.2878 -11.1751 -11.1751 -4.2012 -4.2012 -4.1599 -4.1599 -4.1154 -4.1154 -4.0968 -4.0968 -3.7036 -3.7036 -3.6887 -3.6887 -3.6600 -3.6600 -3.6167 -3.6167 -2.2361 -2.2361 -2.1206 -2.1206 -2.0835 -2.0835 -2.0463 -2.0463 -1.9809 -1.9809 -1.9443 -1.9443 -1.8654 -1.8654 -1.6779 -1.6779 -1.5627 -1.5627 -1.5292 -1.5292 -1.4705 -1.4705 -1.4285 -1.4285 -1.2192 -1.2192 -0.6136 -0.6136 0.0102 0.0102 0.6810 0.6810 0.7928 0.7928 1.0793 1.0793 1.1333 1.1333 1.5989 1.5989 2.7772 2.7772 2.9627 2.9627 3.2551 3.2551 3.6973 3.6973 4.2364 4.2364 4.8902 4.8902 5.1888 5.1888 5.5241 5.5241 5.9177 5.9177 6.0492 6.0492 6.3603 6.3603 6.4590 6.4590 6.5360 6.5360 6.7527 6.7527 9.5157 9.5157 9.8736 9.8736 10.9204 10.9204 11.2989 11.2989 11.8639 11.8639 12.3424 12.3424 12.9121 12.9121 13.2140 13.2140 13.7558 13.7558 14.2511 14.2511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1049-0.7406 ( 6937 PWs) bands (ev): -15.2685 -15.2685 -14.5551 -14.5551 -12.4254 -12.4254 -11.8601 -11.8601 -11.3035 -11.3035 -11.1677 -11.1677 -4.1982 -4.1982 -4.1617 -4.1617 -4.1135 -4.1135 -4.0955 -4.0955 -3.7003 -3.7003 -3.6866 -3.6866 -3.6568 -3.6568 -3.6183 -3.6183 -2.2415 -2.2415 -2.1299 -2.1299 -2.0672 -2.0672 -2.0414 -2.0414 -1.9714 -1.9714 -1.9222 -1.9222 -1.8018 -1.8018 -1.6713 -1.6713 -1.5611 -1.5611 -1.5302 -1.5302 -1.4640 -1.4640 -1.4248 -1.4248 -1.1490 -1.1490 -0.7082 -0.7082 -0.0128 -0.0128 0.6240 0.6240 0.8665 0.8665 1.1368 1.1368 1.2267 1.2267 1.2750 1.2750 2.1999 2.1999 3.1741 3.1741 3.4016 3.4016 3.8367 3.8367 4.5531 4.5531 5.0816 5.0816 5.1874 5.1874 5.5309 5.5309 5.8392 5.8392 5.9487 5.9487 6.1485 6.1485 6.4338 6.4338 6.5604 6.5604 6.6282 6.6282 9.7419 9.7419 10.0613 10.0613 10.8857 10.8857 11.3138 11.3138 11.9245 11.9245 12.5068 12.5068 12.7279 12.7279 13.1835 13.1835 13.7758 13.7758 14.1056 14.1056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1049-0.4726 ( 6929 PWs) bands (ev): -15.2668 -15.2668 -14.5576 -14.5576 -12.4255 -12.4255 -11.8599 -11.8599 -11.3200 -11.3200 -11.1481 -11.1481 -4.1960 -4.1960 -4.1657 -4.1657 -4.1181 -4.1181 -4.0966 -4.0966 -3.6980 -3.6980 -3.6833 -3.6833 -3.6514 -3.6514 -3.6248 -3.6248 -2.2371 -2.2371 -2.1238 -2.1238 -2.0647 -2.0647 -2.0111 -2.0111 -1.9832 -1.9832 -1.9207 -1.9207 -1.7882 -1.7882 -1.6760 -1.6760 -1.5688 -1.5688 -1.5253 -1.5253 -1.4848 -1.4848 -1.4283 -1.4283 -1.1811 -1.1811 -0.7472 -0.7472 -0.0237 -0.0237 0.5509 0.5509 0.7129 0.7129 1.1412 1.1412 1.2440 1.2440 1.6738 1.6738 2.1060 2.1060 3.1177 3.1177 3.5528 3.5528 4.1308 4.1308 4.2859 4.2859 4.9215 4.9215 5.2527 5.2527 5.5933 5.5933 5.7901 5.7901 5.9052 5.9052 6.0888 6.0888 6.3438 6.3438 6.5322 6.5322 6.6633 6.6633 9.7341 9.7341 10.3140 10.3140 11.1211 11.1211 11.5098 11.5098 11.8462 11.8462 12.2766 12.2766 12.6759 12.6759 13.2270 13.2270 13.6239 13.6239 13.9380 13.9380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1714-0.2728 ( 6921 PWs) bands (ev): -15.2772 -15.2772 -14.5745 -14.5745 -12.3919 -12.3919 -11.8249 -11.8249 -11.3284 -11.3284 -11.1482 -11.1482 -4.1985 -4.1985 -4.1669 -4.1669 -4.1214 -4.1214 -4.1022 -4.1022 -3.7023 -3.7023 -3.6968 -3.6968 -3.6364 -3.6364 -3.6223 -3.6223 -2.3036 -2.3036 -2.1240 -2.1240 -2.0707 -2.0707 -2.0393 -2.0393 -1.9798 -1.9798 -1.9407 -1.9407 -1.8708 -1.8708 -1.6996 -1.6996 -1.5465 -1.5465 -1.5243 -1.5243 -1.4806 -1.4806 -1.4258 -1.4258 -1.3386 -1.3386 -0.9001 -0.9001 0.0725 0.0725 0.4270 0.4270 1.0597 1.0597 1.1663 1.1663 1.3628 1.3628 1.7460 1.7460 2.3377 2.3377 2.4708 2.4708 3.8169 3.8169 4.4080 4.4080 4.5518 4.5518 4.9375 4.9375 5.1035 5.1035 5.6162 5.6162 5.7958 5.7958 5.9730 5.9730 6.0366 6.0366 6.1345 6.1345 6.6924 6.6924 6.8387 6.8387 9.9496 9.9496 10.2273 10.2273 10.7564 10.7564 11.6270 11.6270 11.9010 11.9010 12.6514 12.6514 12.7899 12.7899 13.0641 13.0641 13.3658 13.3658 13.7166 13.7166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1714-0.0048 ( 6927 PWs) bands (ev): -15.2797 -15.2797 -14.5714 -14.5714 -12.3919 -12.3919 -11.8251 -11.8251 -11.3039 -11.3039 -11.1744 -11.1744 -4.2015 -4.2015 -4.1623 -4.1623 -4.1179 -4.1179 -4.1012 -4.1012 -3.7080 -3.7080 -3.6937 -3.6937 -3.6517 -3.6517 -3.6132 -3.6132 -2.3325 -2.3325 -2.1244 -2.1244 -2.1039 -2.1039 -2.0483 -2.0483 -1.9838 -1.9838 -1.9398 -1.9398 -1.8599 -1.8599 -1.7288 -1.7288 -1.5401 -1.5401 -1.5053 -1.5053 -1.4703 -1.4703 -1.4201 -1.4201 -1.2923 -1.2923 -0.8210 -0.8210 0.0901 0.0901 0.6266 0.6266 0.9758 0.9758 1.1166 1.1166 1.3097 1.3097 1.3732 1.3732 2.4416 2.4416 2.9717 2.9717 3.7945 3.7945 3.9285 3.9285 4.3021 4.3021 4.8754 4.8754 5.2514 5.2514 5.5705 5.5705 5.9534 5.9534 6.1216 6.1216 6.1852 6.1852 6.3653 6.3653 6.5815 6.5815 6.5945 6.5945 10.0541 10.0541 10.3294 10.3294 10.6849 10.6849 11.3199 11.3199 12.0253 12.0253 12.3188 12.3188 12.5374 12.5374 13.2193 13.2193 13.6145 13.6145 13.9234 13.9234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1714-0.8088 ( 6963 PWs) bands (ev): -15.2794 -15.2794 -14.5704 -14.5704 -12.3919 -12.3919 -11.8252 -11.8252 -11.3017 -11.3017 -11.1824 -11.1824 -4.2008 -4.2008 -4.1613 -4.1613 -4.1181 -4.1181 -4.0996 -4.0996 -3.7054 -3.7054 -3.6938 -3.6938 -3.6550 -3.6550 -3.6117 -3.6117 -2.3455 -2.3455 -2.1277 -2.1277 -2.0994 -2.0994 -2.0585 -2.0585 -1.9697 -1.9697 -1.9332 -1.9332 -1.7950 -1.7950 -1.7557 -1.7557 -1.5364 -1.5364 -1.5047 -1.5047 -1.4507 -1.4507 -1.4168 -1.4168 -1.2217 -1.2217 -0.8788 -0.8788 0.0778 0.0778 0.8526 0.8526 0.9556 0.9556 0.9959 0.9959 1.1338 1.1338 1.3766 1.3766 2.2050 2.2050 2.9600 2.9600 3.7803 3.7803 4.1053 4.1053 4.8453 4.8453 4.8727 4.8727 5.1493 5.1493 5.2793 5.2793 5.7992 5.7992 6.1102 6.1102 6.2592 6.2592 6.3210 6.3210 6.5274 6.5274 6.5963 6.5963 10.0611 10.0611 10.3335 10.3335 11.0620 11.0620 11.5058 11.5058 12.0654 12.0654 12.2897 12.2897 12.4969 12.4969 13.0162 13.0162 13.3332 13.3332 13.9155 13.9155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1714-0.5408 ( 6904 PWs) bands (ev): -15.2769 -15.2769 -14.5734 -14.5734 -12.3919 -12.3919 -11.8249 -11.8249 -11.3278 -11.3278 -11.1547 -11.1547 -4.1982 -4.1982 -4.1663 -4.1663 -4.1201 -4.1201 -4.1011 -4.1011 -3.7058 -3.7058 -3.6904 -3.6904 -3.6421 -3.6421 -3.6192 -3.6192 -2.3206 -2.3206 -2.1292 -2.1292 -2.0751 -2.0751 -2.0327 -2.0327 -1.9817 -1.9817 -1.9301 -1.9301 -1.8073 -1.8073 -1.7202 -1.7202 -1.5439 -1.5439 -1.5056 -1.5056 -1.4730 -1.4730 -1.4216 -1.4216 -1.2719 -1.2719 -0.9444 -0.9444 0.0578 0.0578 0.5528 0.5528 1.0123 1.0123 1.1477 1.1477 1.3631 1.3631 1.4464 1.4464 1.9285 1.9285 3.1795 3.1795 3.7970 3.7970 4.2910 4.2910 4.4637 4.4637 4.9173 4.9173 5.1459 5.1459 5.5919 5.5919 5.9066 5.9066 6.0458 6.0458 6.0829 6.0829 6.1634 6.1634 6.5019 6.5019 6.6998 6.6998 10.1300 10.1300 10.2681 10.2681 10.9030 10.9030 11.7342 11.7342 12.0199 12.0199 12.4483 12.4483 12.7922 12.7922 13.0361 13.0361 13.1956 13.1956 13.7727 13.7727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9336 0.0000 ( 6924 PWs) bands (ev): -15.2628 -15.2628 -14.5641 -14.5641 -12.4295 -12.4295 -11.8551 -11.8551 -11.3179 -11.3179 -11.1439 -11.1439 -4.1973 -4.1973 -4.1672 -4.1672 -4.1180 -4.1180 -4.1023 -4.1023 -3.6977 -3.6977 -3.6864 -3.6864 -3.6533 -3.6533 -3.6254 -3.6254 -2.2355 -2.2355 -2.1143 -2.1143 -2.0816 -2.0816 -2.0127 -2.0127 -1.9733 -1.9733 -1.9389 -1.9389 -1.8165 -1.8165 -1.6861 -1.6861 -1.5711 -1.5711 -1.5246 -1.5246 -1.4923 -1.4923 -1.4265 -1.4265 -1.1908 -1.1908 -0.7539 -0.7539 0.0867 0.0867 0.4955 0.4955 0.7496 0.7496 1.1289 1.1289 1.2751 1.2751 1.8237 1.8237 2.3369 2.3369 2.6947 2.6947 3.4952 3.4952 4.0754 4.0754 4.2923 4.2923 4.9467 4.9467 5.0356 5.0356 5.6976 5.6976 5.8049 5.8049 5.8706 5.8706 6.1513 6.1513 6.4668 6.4668 6.5660 6.5660 6.7639 6.7639 9.4130 9.4130 10.4506 10.4506 11.1747 11.1747 11.6717 11.6717 11.9390 11.9390 12.3529 12.3529 12.9129 12.9129 13.1962 13.1962 13.6088 13.6088 13.8943 13.8943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9336 0.2680 ( 6919 PWs) bands (ev): -15.2640 -15.2640 -14.5620 -14.5620 -12.4294 -12.4294 -11.8553 -11.8553 -11.3061 -11.3061 -11.1595 -11.1595 -4.1995 -4.1995 -4.1636 -4.1636 -4.1122 -4.1122 -4.1022 -4.1022 -3.7025 -3.7025 -3.6844 -3.6844 -3.6586 -3.6586 -3.6206 -3.6206 -2.2453 -2.2453 -2.1117 -2.1117 -2.0750 -2.0750 -2.0420 -2.0420 -1.9736 -1.9736 -1.9335 -1.9335 -1.8213 -1.8213 -1.6787 -1.6787 -1.5623 -1.5623 -1.5234 -1.5234 -1.4748 -1.4748 -1.4254 -1.4254 -1.1593 -1.1593 -0.7181 -0.7181 0.0964 0.0964 0.6077 0.6077 0.7183 0.7183 1.1440 1.1440 1.2292 1.2292 1.5113 1.5113 2.2392 2.2392 3.1246 3.1246 3.4354 3.4354 3.9222 3.9222 4.0918 4.0918 4.9756 4.9756 5.1459 5.1459 5.6175 5.6175 5.8631 5.8631 6.0660 6.0660 6.3159 6.3159 6.4036 6.4036 6.4849 6.4849 6.7147 6.7147 9.5775 9.5775 10.2445 10.2445 10.9859 10.9859 11.5863 11.5863 11.9061 11.9061 12.4466 12.4466 12.8659 12.8659 13.1864 13.1864 13.7354 13.7354 14.0405 14.0405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9336-0.5360 ( 6934 PWs) bands (ev): -15.2651 -15.2651 -14.5599 -14.5599 -12.4294 -12.4294 -11.8554 -11.8554 -11.2911 -11.2911 -11.1784 -11.1784 -4.2007 -4.2007 -4.1596 -4.1596 -4.1098 -4.1098 -4.1001 -4.1001 -3.7023 -3.7023 -3.6912 -3.6912 -3.6602 -3.6602 -3.6154 -3.6154 -2.2491 -2.2491 -2.1268 -2.1268 -2.0729 -2.0729 -2.0514 -2.0514 -1.9718 -1.9718 -1.9334 -1.9334 -1.8166 -1.8166 -1.6783 -1.6783 -1.5528 -1.5528 -1.5271 -1.5271 -1.4526 -1.4526 -1.4244 -1.4244 -1.1142 -1.1142 -0.7160 -0.7160 0.1191 0.1191 0.6402 0.6402 0.8566 0.8566 1.0841 1.0841 1.1844 1.1844 1.2588 1.2588 2.5474 2.5474 2.7967 2.7967 3.2862 3.2862 3.7193 3.7193 4.5559 4.5559 5.0249 5.0249 5.1945 5.1945 5.5097 5.5097 5.9725 5.9725 6.0744 6.0744 6.2095 6.2095 6.4814 6.4814 6.5240 6.5240 6.6164 6.6164 9.6396 9.6396 10.3456 10.3456 10.8660 10.8660 11.1575 11.1575 11.9912 11.9912 12.4433 12.4433 12.8911 12.8911 13.2470 13.2470 13.7697 13.7697 14.2878 14.2878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9336-0.2680 ( 6919 PWs) bands (ev): -15.2640 -15.2640 -14.5620 -14.5620 -12.4294 -12.4294 -11.8553 -11.8553 -11.3061 -11.3061 -11.1595 -11.1595 -4.1995 -4.1995 -4.1636 -4.1636 -4.1122 -4.1122 -4.1022 -4.1022 -3.7025 -3.7025 -3.6844 -3.6844 -3.6586 -3.6586 -3.6206 -3.6206 -2.2453 -2.2453 -2.1117 -2.1117 -2.0750 -2.0750 -2.0420 -2.0420 -1.9736 -1.9736 -1.9335 -1.9335 -1.8213 -1.8213 -1.6787 -1.6787 -1.5623 -1.5623 -1.5234 -1.5234 -1.4748 -1.4748 -1.4254 -1.4254 -1.1593 -1.1593 -0.7181 -0.7181 0.0964 0.0964 0.6077 0.6077 0.7183 0.7183 1.1440 1.1440 1.2292 1.2292 1.5113 1.5113 2.2392 2.2392 3.1246 3.1246 3.4354 3.4354 3.9222 3.9222 4.0918 4.0918 4.9756 4.9756 5.1459 5.1459 5.6175 5.6175 5.8631 5.8631 6.0660 6.0660 6.3159 6.3159 6.4036 6.4036 6.4849 6.4849 6.7147 6.7147 9.5775 9.5775 10.2445 10.2445 10.9859 10.9859 11.5863 11.5863 11.9061 11.9061 12.4466 12.4466 12.8659 12.8659 13.1864 13.1864 13.7354 13.7354 14.0405 14.0405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6573-0.0682 ( 6909 PWs) bands (ev): -15.2450 -15.2450 -14.5402 -14.5402 -12.4858 -12.4858 -11.9076 -11.9076 -11.2914 -11.2914 -11.1465 -11.1465 -4.1981 -4.1981 -4.1645 -4.1645 -4.1137 -4.1137 -4.0988 -4.0988 -3.6940 -3.6940 -3.6785 -3.6785 -3.6541 -3.6541 -3.6435 -3.6435 -2.1687 -2.1687 -2.1053 -2.1053 -2.0755 -2.0755 -2.0166 -2.0166 -1.9729 -1.9729 -1.9359 -1.9359 -1.7404 -1.7404 -1.6951 -1.6951 -1.5673 -1.5673 -1.5294 -1.5294 -1.4891 -1.4891 -1.4452 -1.4452 -0.8153 -0.8153 -0.3197 -0.3197 -0.0259 -0.0259 0.2969 0.2969 0.4449 0.4449 0.9444 0.9444 1.2751 1.2751 2.0607 2.0607 2.3966 2.3966 2.9949 2.9949 3.2594 3.2594 3.7486 3.7486 3.8888 3.8888 4.6567 4.6567 5.0607 5.0607 5.2461 5.2461 5.7422 5.7422 5.9032 5.9032 6.2366 6.2366 6.4700 6.4700 6.5823 6.5823 6.9421 6.9421 9.7264 9.7264 10.1534 10.1534 10.8007 10.8007 11.6546 11.6546 11.8203 11.8203 12.5701 12.5701 13.0127 13.0127 13.3753 13.3753 13.7322 13.7322 14.2011 14.2011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6573 0.1998 ( 6914 PWs) bands (ev): -15.2444 -15.2444 -14.5393 -14.5393 -12.4859 -12.4859 -11.9076 -11.9076 -11.2935 -11.2935 -11.1506 -11.1506 -4.1968 -4.1968 -4.1635 -4.1635 -4.1092 -4.1092 -4.0955 -4.0955 -3.6917 -3.6917 -3.6782 -3.6782 -3.6542 -3.6542 -3.6424 -3.6424 -2.1656 -2.1656 -2.1021 -2.1021 -2.0652 -2.0652 -2.0159 -2.0159 -1.9657 -1.9657 -1.9199 -1.9199 -1.7505 -1.7505 -1.6855 -1.6855 -1.5671 -1.5671 -1.5237 -1.5237 -1.4869 -1.4869 -1.4372 -1.4372 -0.7604 -0.7604 -0.3500 -0.3500 -0.0330 -0.0330 0.2621 0.2621 0.4641 0.4641 1.0129 1.0129 1.2784 1.2784 1.7832 1.7832 2.3487 2.3487 2.6887 2.6887 3.4475 3.4475 3.6703 3.6703 4.0941 4.0941 4.7683 4.7683 5.0898 5.0898 5.4703 5.4703 5.7132 5.7132 5.8559 5.8559 6.1607 6.1607 6.4042 6.4042 6.5868 6.5868 7.2173 7.2173 9.6889 9.6889 10.0735 10.0735 10.7282 10.7282 11.1741 11.1741 11.8595 11.8595 12.5631 12.5631 13.0645 13.0645 13.5203 13.5203 13.7590 13.7590 14.2341 14.2341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6573-0.6042 ( 6929 PWs) bands (ev): -15.2448 -15.2448 -14.5378 -14.5378 -12.4858 -12.4858 -11.9077 -11.9077 -11.2879 -11.2879 -11.1613 -11.1613 -4.1978 -4.1978 -4.1595 -4.1595 -4.1034 -4.1034 -4.0936 -4.0936 -3.6936 -3.6936 -3.6781 -3.6781 -3.6595 -3.6595 -3.6343 -3.6343 -2.1422 -2.1422 -2.1197 -2.1197 -2.0563 -2.0563 -2.0174 -2.0174 -1.9590 -1.9590 -1.9139 -1.9139 -1.7842 -1.7842 -1.6600 -1.6600 -1.5571 -1.5571 -1.5378 -1.5378 -1.4662 -1.4662 -1.4334 -1.4334 -0.7548 -0.7548 -0.3579 -0.3579 0.0189 0.0189 0.2243 0.2243 0.5232 0.5232 1.1900 1.1900 1.2581 1.2581 1.3615 1.3615 2.4701 2.4701 2.7612 2.7612 3.0489 3.0489 3.4295 3.4295 4.4064 4.4064 5.1421 5.1421 5.1855 5.1855 5.3662 5.3662 5.8577 5.8577 5.8952 5.8952 5.9675 5.9675 6.3936 6.3936 6.6704 6.6704 7.3530 7.3530 9.6335 9.6335 9.8628 9.8628 10.5423 10.5423 10.8582 10.8582 11.9739 11.9739 12.4891 12.4891 13.0479 13.0479 13.5826 13.5826 14.1474 14.1474 14.3047 14.3047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6573-0.3362 ( 6933 PWs) bands (ev): -15.2453 -15.2453 -14.5387 -14.5387 -12.4858 -12.4858 -11.9077 -11.9077 -11.2859 -11.2859 -11.1570 -11.1570 -4.1990 -4.1990 -4.1609 -4.1609 -4.1086 -4.1086 -4.0958 -4.0958 -3.6957 -3.6957 -3.6756 -3.6756 -3.6615 -3.6615 -3.6364 -3.6364 -2.1618 -2.1618 -2.0931 -2.0931 -2.0667 -2.0667 -2.0335 -2.0335 -1.9613 -1.9613 -1.9302 -1.9302 -1.7829 -1.7829 -1.6652 -1.6652 -1.5644 -1.5644 -1.5296 -1.5296 -1.4813 -1.4813 -1.4360 -1.4360 -0.8081 -0.8081 -0.3169 -0.3169 0.0110 0.0110 0.2488 0.2488 0.5129 0.5129 1.0093 1.0093 1.2539 1.2539 1.7303 1.7303 2.6129 2.6129 2.7180 2.7180 3.2128 3.2128 3.4665 3.4665 4.1633 4.1633 4.8315 4.8315 5.1399 5.1399 5.4879 5.4879 5.7056 5.7056 5.9162 5.9162 6.1744 6.1744 6.3745 6.3745 6.5572 6.5572 7.2441 7.2441 9.5913 9.5913 9.8861 9.8861 10.7330 10.7330 11.2707 11.2707 11.9356 11.9356 12.5146 12.5146 13.1389 13.1389 13.4137 13.4137 13.8994 13.8994 14.3249 14.3249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.8759 ev ! total energy = -685.08487334 Ry Harris-Foulkes estimate = -685.08487334 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -206.55734004 Ry hartree contribution = 172.67626957 Ry xc contribution = -182.87790931 Ry ewald contribution = -468.32589356 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 45 iterations Writing output data file Tl2CO3.save init_run : 7.51s CPU 7.71s WALL ( 1 calls) electrons : 864.99s CPU 881.54s WALL ( 1 calls) Called by init_run: wfcinit : 6.66s CPU 6.78s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 732.83s CPU 745.18s WALL ( 45 calls) sum_band : 126.71s CPU 129.25s WALL ( 45 calls) v_of_rho : 0.44s CPU 0.44s WALL ( 46 calls) v_h : 0.04s CPU 0.03s WALL ( 46 calls) v_xc : 0.40s CPU 0.41s WALL ( 46 calls) newd : 4.49s CPU 6.03s WALL ( 46 calls) mix_rho : 0.34s CPU 0.33s WALL ( 45 calls) Called by c_bands: init_us_2 : 2.24s CPU 2.24s WALL ( 4641 calls) cegterg : 707.15s CPU 713.48s WALL ( 2295 calls) Called by sum_band: sum_band:bec : 13.41s CPU 13.49s WALL ( 2295 calls) addusdens : 2.80s CPU 4.12s WALL ( 45 calls) Called by *egterg: h_psi : 463.50s CPU 467.95s WALL ( 7623 calls) s_psi : 39.48s CPU 39.55s WALL ( 7623 calls) g_psi : 0.86s CPU 0.84s WALL ( 5277 calls) cdiaghg : 126.29s CPU 127.81s WALL ( 7572 calls) cegterg:over : 26.58s CPU 26.58s WALL ( 5277 calls) cegterg:upda : 18.99s CPU 19.09s WALL ( 5277 calls) cegterg:last : 11.18s CPU 11.19s WALL ( 2397 calls) cdiaghg:chol : 7.68s CPU 7.73s WALL ( 7572 calls) cdiaghg:inve : 5.56s CPU 5.74s WALL ( 7572 calls) cdiaghg:para : 9.70s CPU 10.03s WALL ( 15144 calls) Called by h_psi: h_psi:vloc : 388.31s CPU 392.60s WALL ( 7623 calls) h_psi:vnl : 73.13s CPU 73.34s WALL ( 7623 calls) add_vuspsi : 36.95s CPU 37.01s WALL ( 7623 calls) General routines calbec : 51.63s CPU 51.77s WALL ( 9918 calls) fft : 0.88s CPU 0.88s WALL ( 1410 calls) ffts : 0.09s CPU 0.10s WALL ( 364 calls) fftw : 433.46s CPU 438.73s WALL ( 3006712 calls) interpolate : 0.32s CPU 0.33s WALL ( 364 calls) Parallel routines fft_scatter : 127.86s CPU 130.16s WALL ( 3008486 calls) PWSCF : 14m40.87s CPU 15m 1.11s WALL This run was terminated on: 17:21:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=