Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:27:37 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 26 7 998 782 125 Max 32 27 8 1003 798 131 Sum 2249 1915 575 71977 56807 9247 bravais-lattice index = 14 lattice parameter (alat) = 12.2280 a.u. unit-cell volume = 1390.9266 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 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)= 12.227987 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.276087 celldm(5)= -0.276087 celldm(6)= -0.447827 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.447827 0.894120 0.000000 ) a(3) = ( -0.276087 -0.447060 0.850831 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.500857 0.587661 ) b(2) = ( 0.000000 1.118418 0.587661 ) b(3) = ( 0.000000 0.000000 1.175322 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2760867 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4470602 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.2760867 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4470602 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2350643), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4701287), wk = 0.0160000 k( 4) = ( 0.0000000 0.2236835 0.1175322), wk = 0.0320000 k( 5) = ( 0.0000000 0.2236835 0.3525965), wk = 0.0320000 k( 6) = ( 0.0000000 0.2236835 0.5876608), wk = 0.0160000 k( 7) = ( 0.0000000 0.4473670 0.2350643), wk = 0.0320000 k( 8) = ( 0.0000000 0.4473670 0.4701287), wk = 0.0320000 k( 9) = ( 0.0000000 0.4473670 -0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.1001714 0.1175322), wk = 0.0320000 k( 11) = ( 0.2000000 0.1001714 0.3525965), wk = 0.0320000 k( 12) = ( 0.2000000 0.1001714 0.5876608), wk = 0.0160000 k( 13) = ( 0.2000000 0.3238549 0.2350643), wk = 0.0320000 k( 14) = ( 0.2000000 0.3238549 0.4701287), wk = 0.0320000 k( 15) = ( 0.2000000 0.3238549 -0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.5475384 0.3525965), wk = 0.0320000 k( 17) = ( 0.2000000 0.5475384 0.5876608), wk = 0.0160000 k( 18) = ( 0.2000000 0.5475384 -0.1175322), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3471956 -0.1175322), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3471956 0.3525965), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3471956 -0.5876608), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1235121 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1235121 0.2350643), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1235121 0.4701287), wk = 0.0320000 k( 25) = ( 0.4000000 0.2003428 0.2350643), wk = 0.0320000 k( 26) = ( 0.4000000 0.2003428 0.4701287), wk = 0.0320000 k( 27) = ( 0.4000000 0.2003428 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.4240263 0.3525965), wk = 0.0320000 k( 29) = ( 0.4000000 0.4240263 0.5876608), wk = 0.0160000 k( 30) = ( 0.4000000 0.4240263 -0.1175322), wk = 0.0320000 k( 31) = ( 0.4000000 0.6477098 0.4701287), wk = 0.0320000 k( 32) = ( 0.4000000 0.6477098 0.9402573), wk = 0.0320000 k( 33) = ( 0.4000000 0.6477098 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2470242 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2470242 0.2350643), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2470242 0.4701287), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0233407 0.1175322), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0233407 0.3525965), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0233407 0.5876608), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 71977 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 56807 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 212, 92) NL pseudopotentials 0.44 Mb ( 106, 272) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 999) G-vector shells 0.00 Mb ( 481) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 212, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.76 Mb ( 272, 2, 92) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 75.99194, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 43.4 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.56E-04, avg # of iterations = 2.1 total cpu time spent up to now is 27.2 secs total energy = -549.51146280 Ry Harris-Foulkes estimate = -549.86625105 Ry estimated scf accuracy < 0.47669954 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-04, avg # of iterations = 4.7 total cpu time spent up to now is 43.0 secs total energy = -549.63354119 Ry Harris-Foulkes estimate = -549.85663250 Ry estimated scf accuracy < 0.43247147 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-04, avg # of iterations = 2.0 total cpu time spent up to now is 53.7 secs total energy = -549.71364272 Ry Harris-Foulkes estimate = -549.72649171 Ry estimated scf accuracy < 0.06306290 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.30E-05, avg # of iterations = 4.1 total cpu time spent up to now is 67.5 secs total energy = -549.62566314 Ry Harris-Foulkes estimate = -549.80150507 Ry estimated scf accuracy < 11.37542733 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.30E-05, avg # of iterations = 3.0 total cpu time spent up to now is 79.8 secs total energy = -549.71581121 Ry Harris-Foulkes estimate = -549.73563969 Ry estimated scf accuracy < 0.68301097 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.30E-05, avg # of iterations = 2.0 total cpu time spent up to now is 90.3 secs total energy = -549.72664014 Ry Harris-Foulkes estimate = -549.72736312 Ry estimated scf accuracy < 0.01471662 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-05, avg # of iterations = 2.1 total cpu time spent up to now is 100.2 secs total energy = -549.72695103 Ry Harris-Foulkes estimate = -549.72697666 Ry estimated scf accuracy < 0.00063386 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-07, avg # of iterations = 6.1 total cpu time spent up to now is 114.8 secs total energy = -549.72678269 Ry Harris-Foulkes estimate = -549.72716737 Ry estimated scf accuracy < 0.01379208 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-07, avg # of iterations = 2.0 total cpu time spent up to now is 125.5 secs total energy = -549.72697379 Ry Harris-Foulkes estimate = -549.72697596 Ry estimated scf accuracy < 0.00010700 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 1.3 total cpu time spent up to now is 134.8 secs total energy = -549.72697520 Ry Harris-Foulkes estimate = -549.72697529 Ry estimated scf accuracy < 0.00000124 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 2.6 total cpu time spent up to now is 146.0 secs total energy = -549.72697530 Ry Harris-Foulkes estimate = -549.72697537 Ry estimated scf accuracy < 0.00000024 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-10, avg # of iterations = 2.0 total cpu time spent up to now is 156.7 secs total energy = -549.72697534 Ry Harris-Foulkes estimate = -549.72697536 Ry estimated scf accuracy < 0.00000021 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-10, avg # of iterations = 1.0 total cpu time spent up to now is 165.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7045 PWs) bands (ev): -5.7766 -5.7766 -5.6898 -5.6898 -5.4802 -5.4802 -5.4568 -5.4568 -5.0397 -5.0397 -4.6355 -4.6355 -4.5412 -4.5412 -4.4257 -4.4257 -4.3867 -4.3867 -4.1777 -4.1777 -4.1212 -4.1212 -3.8345 -3.8345 -3.0446 -3.0446 -2.8440 -2.8440 -2.8334 -2.8334 -2.5073 -2.5073 -2.4978 -2.4978 -2.3490 -2.3490 -2.3227 -2.3227 -2.1354 -2.1354 -2.0746 -2.0746 -2.0526 -2.0526 -2.0335 -2.0335 -1.9558 -1.9558 1.6015 1.6015 1.6689 1.6689 2.9183 2.9183 3.2854 3.2854 3.8129 3.8129 3.8274 3.8274 3.8710 3.8710 3.8917 3.8917 4.0999 4.0999 4.4358 4.4358 5.9939 5.9939 6.2235 6.2235 6.2304 6.2304 6.4510 6.4510 8.5556 8.5556 9.0856 9.0856 10.4761 10.4761 11.4509 11.4509 12.2734 12.2734 12.3049 12.3049 12.4356 12.4356 12.7333 12.7333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.2351 ( 7066 PWs) bands (ev): -5.7474 -5.7474 -5.6572 -5.6572 -5.4726 -5.4726 -5.4428 -5.4428 -5.0179 -5.0179 -4.6234 -4.6234 -4.5310 -4.5310 -4.4256 -4.4256 -4.3829 -4.3829 -4.2407 -4.2407 -4.1313 -4.1313 -3.8620 -3.8620 -3.0367 -3.0367 -2.8457 -2.8457 -2.8335 -2.8335 -2.5359 -2.5359 -2.4994 -2.4994 -2.3844 -2.3844 -2.3223 -2.3223 -2.1486 -2.1486 -2.1219 -2.1219 -2.0525 -2.0525 -2.0397 -2.0397 -1.9856 -1.9856 1.4762 1.4762 1.4956 1.4956 2.5342 2.5342 3.1167 3.1167 3.4734 3.4734 3.9486 3.9486 4.2960 4.2960 4.6695 4.6695 4.7425 4.7425 4.8302 4.8302 5.7590 5.7590 6.1284 6.1284 6.4844 6.4844 6.5516 6.5516 8.4578 8.4578 8.9266 8.9266 10.0254 10.0254 11.4139 11.4139 11.7324 11.7324 11.9132 11.9132 12.4102 12.4102 12.5869 12.5869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.4701 ( 7082 PWs) bands (ev): -5.7123 -5.7123 -5.5951 -5.5951 -5.4660 -5.4660 -5.4064 -5.4064 -4.9555 -4.9555 -4.6089 -4.6089 -4.5226 -4.5226 -4.4255 -4.4255 -4.3709 -4.3709 -4.3326 -4.3326 -4.1692 -4.1692 -3.9242 -3.9242 -3.0176 -3.0176 -2.8494 -2.8494 -2.8344 -2.8344 -2.6005 -2.6005 -2.5599 -2.5599 -2.3700 -2.3700 -2.3224 -2.3224 -2.2083 -2.2083 -2.1380 -2.1380 -2.0671 -2.0671 -2.0544 -2.0544 -2.0312 -2.0312 1.2747 1.2747 1.5106 1.5106 1.9151 1.9151 2.7821 2.7821 3.7825 3.7825 4.1302 4.1302 4.9529 4.9529 5.2038 5.2038 5.6073 5.6073 5.6456 5.6456 5.7849 5.7849 5.9246 5.9246 6.3414 6.3414 6.7970 6.7970 8.5378 8.5378 8.6600 8.6600 9.3761 9.3761 10.5333 10.5333 10.8950 10.8950 11.2098 11.2098 12.1367 12.1368 12.5321 12.5322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2237 0.1175 ( 7082 PWs) bands (ev): -5.7304 -5.7304 -5.6668 -5.6668 -5.4406 -5.4406 -5.4130 -5.4130 -5.0543 -5.0543 -4.5967 -4.5967 -4.5564 -4.5564 -4.4113 -4.4113 -4.3874 -4.3874 -4.2234 -4.2234 -4.1837 -4.1837 -3.8774 -3.8774 -3.0222 -3.0222 -2.8412 -2.8412 -2.8374 -2.8374 -2.5824 -2.5824 -2.4822 -2.4822 -2.3955 -2.3955 -2.3012 -2.3012 -2.1463 -2.1463 -2.1118 -2.1118 -2.0776 -2.0776 -2.0317 -2.0317 -1.9989 -1.9989 1.4235 1.4235 1.5857 1.5857 2.5942 2.5942 2.7947 2.7947 3.6674 3.6674 3.8072 3.8072 4.2015 4.2015 4.5845 4.5845 4.6790 4.6790 5.5613 5.5613 5.8026 5.8026 6.1330 6.1330 6.2320 6.2320 6.5222 6.5222 8.7249 8.7249 8.7350 8.7350 10.2679 10.2679 11.2734 11.2734 11.5739 11.5739 11.8355 11.8355 12.1463 12.1463 12.5841 12.5841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2237 0.3526 ( 7091 PWs) bands (ev): -5.7114 -5.7114 -5.6206 -5.6206 -5.4373 -5.4373 -5.3513 -5.3513 -5.0362 -5.0362 -4.5881 -4.5881 -4.5288 -4.5288 -4.4091 -4.4091 -4.3795 -4.3795 -4.2890 -4.2890 -4.2154 -4.2154 -3.9342 -3.9342 -3.0132 -3.0132 -2.8407 -2.8407 -2.8352 -2.8352 -2.6128 -2.6128 -2.5226 -2.5226 -2.4132 -2.4132 -2.3014 -2.3014 -2.1812 -2.1812 -2.1321 -2.1321 -2.0879 -2.0879 -2.0641 -2.0641 -2.0333 -2.0333 1.3092 1.3092 1.4513 1.4513 2.1025 2.1025 2.6208 2.6208 3.8598 3.8598 4.5381 4.5381 4.5995 4.5995 4.9897 4.9897 5.3317 5.3317 5.5242 5.5242 5.8500 5.8500 6.0016 6.0016 6.3624 6.3624 6.6253 6.6253 8.3475 8.3475 8.9535 8.9535 9.7297 9.7297 11.0061 11.0061 11.1883 11.1883 11.6157 11.6157 11.9653 11.9653 12.2880 12.2880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2237 0.5877 ( 7088 PWs) bands (ev): -5.6991 -5.6991 -5.5964 -5.5964 -5.4380 -5.4380 -5.3026 -5.3026 -5.0160 -5.0160 -4.5782 -4.5782 -4.5169 -4.5169 -4.4080 -4.4080 -4.3674 -4.3674 -4.3366 -4.3366 -4.2381 -4.2381 -3.9791 -3.9791 -3.0060 -3.0060 -2.8399 -2.8399 -2.8317 -2.8317 -2.6341 -2.6341 -2.5816 -2.5816 -2.3900 -2.3900 -2.3002 -2.3002 -2.2199 -2.2199 -2.1391 -2.1391 -2.0927 -2.0927 -2.0790 -2.0790 -2.0543 -2.0543 1.2408 1.2408 1.6132 1.6132 1.6414 1.6414 2.5676 2.5676 4.0754 4.0754 4.7160 4.7160 4.9285 4.9285 5.3693 5.3693 5.4574 5.4574 5.7130 5.7130 5.9054 5.9054 5.9410 5.9410 6.2610 6.2610 6.8745 6.8745 8.0437 8.0437 9.1825 9.1825 9.5993 9.5993 10.4112 10.4112 10.7702 10.7702 11.2781 11.2781 12.0608 12.0608 12.2204 12.2204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4474 0.2351 ( 7102 PWs) bands (ev): -5.6786 -5.6786 -5.6457 -5.6457 -5.3440 -5.3440 -5.2912 -5.2912 -5.0197 -5.0197 -4.7492 -4.7492 -4.4675 -4.4675 -4.4112 -4.4112 -4.3638 -4.3638 -4.3154 -4.3154 -4.1887 -4.1887 -4.0235 -4.0235 -2.9629 -2.9629 -2.8819 -2.8819 -2.8136 -2.8136 -2.7268 -2.7268 -2.4674 -2.4674 -2.4518 -2.4518 -2.2428 -2.2428 -2.1677 -2.1677 -2.1516 -2.1516 -2.1368 -2.1368 -2.0649 -2.0649 -2.0598 -2.0598 1.3621 1.3621 1.5136 1.5136 2.0800 2.0800 2.1138 2.1138 4.1057 4.1057 4.3951 4.3951 5.0016 5.0016 5.1057 5.1057 5.5234 5.5234 5.6055 5.6055 5.8913 5.8913 6.2181 6.2181 6.3764 6.3764 6.4290 6.4290 8.4355 8.4355 8.8630 8.8630 10.1417 10.1417 10.7956 10.7956 10.9673 10.9673 11.4326 11.4326 11.8679 11.8679 12.1919 12.1920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4474 0.4701 ( 7092 PWs) bands (ev): -5.6716 -5.6716 -5.6381 -5.6381 -5.3546 -5.3546 -5.2292 -5.2292 -5.0033 -5.0033 -4.7809 -4.7809 -4.4395 -4.4395 -4.4151 -4.4151 -4.3419 -4.3419 -4.3320 -4.3320 -4.1955 -4.1955 -4.0791 -4.0791 -2.9639 -2.9639 -2.8813 -2.8813 -2.7954 -2.7954 -2.7484 -2.7484 -2.4982 -2.4982 -2.4463 -2.4463 -2.2353 -2.2353 -2.1910 -2.1910 -2.1591 -2.1591 -2.1396 -2.1396 -2.1011 -2.1011 -2.0579 -2.0579 1.3792 1.3792 1.4824 1.4824 1.7744 1.7744 2.1984 2.1984 4.4038 4.4038 4.6863 4.6863 4.9714 4.9714 5.2828 5.2828 5.5643 5.5643 5.8235 5.8235 5.9283 5.9283 5.9642 5.9642 6.1385 6.1385 6.6376 6.6376 8.5006 8.5006 8.7520 8.7520 10.1715 10.1715 10.6763 10.6763 10.9599 10.9599 11.5104 11.5104 11.7785 11.7785 12.0558 12.0558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4474-0.0000 ( 7081 PWs) bands (ev): -5.6808 -5.6808 -5.6513 -5.6513 -5.3486 -5.3486 -5.3206 -5.3206 -5.0257 -5.0257 -4.7282 -4.7282 -4.4846 -4.4846 -4.4038 -4.4038 -4.3772 -4.3772 -4.3095 -4.3095 -4.1873 -4.1873 -3.9886 -3.9886 -2.9632 -2.9632 -2.8825 -2.8825 -2.8204 -2.8204 -2.7093 -2.7093 -2.4760 -2.4760 -2.4362 -2.4362 -2.2458 -2.2458 -2.1667 -2.1667 -2.1460 -2.1460 -2.1125 -2.1125 -2.0785 -2.0785 -2.0460 -2.0460 1.2965 1.2965 1.6842 1.6842 2.0855 2.0855 2.2386 2.2386 3.9136 3.9136 4.0492 4.0492 4.9978 4.9978 5.2160 5.2160 5.3312 5.3312 5.5908 5.5908 5.9177 5.9177 6.3228 6.3228 6.3591 6.3591 6.4735 6.4735 8.2115 8.2115 8.9524 8.9524 10.1537 10.1537 10.9573 10.9573 11.1840 11.1840 11.4206 11.4206 11.9591 11.9591 12.3647 12.3647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.1002 0.1175 ( 7082 PWs) bands (ev): -5.7304 -5.7304 -5.6668 -5.6668 -5.4406 -5.4406 -5.4130 -5.4130 -5.0543 -5.0543 -4.5967 -4.5967 -4.5564 -4.5564 -4.4113 -4.4113 -4.3874 -4.3874 -4.2234 -4.2234 -4.1837 -4.1837 -3.8774 -3.8774 -3.0222 -3.0222 -2.8412 -2.8412 -2.8374 -2.8374 -2.5824 -2.5824 -2.4822 -2.4822 -2.3955 -2.3955 -2.3012 -2.3012 -2.1463 -2.1463 -2.1118 -2.1118 -2.0776 -2.0776 -2.0317 -2.0317 -1.9989 -1.9989 1.4235 1.4235 1.5857 1.5857 2.5942 2.5942 2.7947 2.7947 3.6674 3.6674 3.8072 3.8072 4.2015 4.2015 4.5845 4.5845 4.6790 4.6790 5.5613 5.5613 5.8026 5.8026 6.1330 6.1330 6.2320 6.2320 6.5222 6.5222 8.7249 8.7249 8.7350 8.7350 10.2679 10.2679 11.2734 11.2734 11.5739 11.5739 11.8355 11.8355 12.1463 12.1463 12.5841 12.5841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.1002 0.3526 ( 7091 PWs) bands (ev): -5.7114 -5.7114 -5.6206 -5.6206 -5.4373 -5.4373 -5.3513 -5.3513 -5.0362 -5.0362 -4.5881 -4.5881 -4.5288 -4.5288 -4.4091 -4.4091 -4.3795 -4.3795 -4.2890 -4.2890 -4.2154 -4.2154 -3.9342 -3.9342 -3.0132 -3.0132 -2.8407 -2.8407 -2.8352 -2.8352 -2.6128 -2.6128 -2.5226 -2.5226 -2.4132 -2.4132 -2.3014 -2.3014 -2.1812 -2.1812 -2.1321 -2.1321 -2.0879 -2.0879 -2.0641 -2.0641 -2.0333 -2.0333 1.3092 1.3092 1.4513 1.4513 2.1025 2.1025 2.6208 2.6208 3.8598 3.8598 4.5381 4.5381 4.5995 4.5995 4.9897 4.9897 5.3317 5.3317 5.5242 5.5242 5.8500 5.8500 6.0016 6.0016 6.3624 6.3624 6.6253 6.6253 8.3475 8.3475 8.9535 8.9535 9.7297 9.7297 11.0061 11.0061 11.1883 11.1883 11.6157 11.6157 11.9653 11.9654 12.2880 12.2880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.1002 0.5877 ( 7088 PWs) bands (ev): -5.6991 -5.6991 -5.5964 -5.5964 -5.4380 -5.4380 -5.3026 -5.3026 -5.0160 -5.0160 -4.5782 -4.5782 -4.5169 -4.5169 -4.4080 -4.4080 -4.3674 -4.3674 -4.3366 -4.3366 -4.2381 -4.2381 -3.9791 -3.9791 -3.0060 -3.0060 -2.8399 -2.8399 -2.8317 -2.8317 -2.6341 -2.6341 -2.5816 -2.5816 -2.3900 -2.3900 -2.3002 -2.3002 -2.2199 -2.2199 -2.1391 -2.1391 -2.0927 -2.0927 -2.0790 -2.0790 -2.0543 -2.0543 1.2408 1.2408 1.6132 1.6132 1.6414 1.6414 2.5676 2.5676 4.0754 4.0754 4.7160 4.7160 4.9285 4.9285 5.3693 5.3693 5.4574 5.4574 5.7130 5.7130 5.9054 5.9054 5.9410 5.9410 6.2610 6.2610 6.8745 6.8745 8.0437 8.0437 9.1826 9.1826 9.5993 9.5993 10.4112 10.4112 10.7702 10.7702 11.2781 11.2781 12.0608 12.0608 12.2204 12.2204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.3239 0.2351 ( 7081 PWs) bands (ev): -5.6808 -5.6808 -5.6513 -5.6513 -5.3485 -5.3485 -5.3206 -5.3206 -5.0257 -5.0257 -4.7282 -4.7282 -4.4846 -4.4846 -4.4038 -4.4038 -4.3772 -4.3772 -4.3095 -4.3095 -4.1873 -4.1873 -3.9886 -3.9886 -2.9632 -2.9632 -2.8825 -2.8825 -2.8204 -2.8204 -2.7093 -2.7093 -2.4760 -2.4760 -2.4362 -2.4362 -2.2458 -2.2458 -2.1667 -2.1667 -2.1460 -2.1460 -2.1125 -2.1125 -2.0785 -2.0785 -2.0460 -2.0460 1.2965 1.2965 1.6842 1.6842 2.0855 2.0855 2.2386 2.2386 3.9136 3.9136 4.0492 4.0492 4.9978 4.9978 5.2161 5.2161 5.3312 5.3312 5.5908 5.5908 5.9177 5.9177 6.3228 6.3228 6.3591 6.3591 6.4735 6.4735 8.2115 8.2115 8.9524 8.9524 10.1537 10.1537 10.9573 10.9573 11.1840 11.1840 11.4206 11.4206 11.9591 11.9591 12.3647 12.3647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.3239 0.4701 ( 7092 PWs) bands (ev): -5.6753 -5.6753 -5.6387 -5.6387 -5.3547 -5.3547 -5.2555 -5.2555 -5.0133 -5.0133 -4.7633 -4.7633 -4.4336 -4.4336 -4.3969 -4.3969 -4.3508 -4.3508 -4.2999 -4.2999 -4.2378 -4.2378 -4.0738 -4.0738 -2.9631 -2.9631 -2.8818 -2.8818 -2.8007 -2.8007 -2.7288 -2.7288 -2.5019 -2.5019 -2.4284 -2.4284 -2.2428 -2.2428 -2.1877 -2.1877 -2.1428 -2.1428 -2.1364 -2.1364 -2.0950 -2.0950 -2.0874 -2.0874 1.3922 1.3922 1.5597 1.5597 1.9198 1.9198 2.1035 2.1035 4.3884 4.3884 4.7293 4.7293 5.1060 5.1060 5.1871 5.1871 5.3421 5.3421 5.5312 5.5312 5.8069 5.8069 5.8536 5.8536 6.4781 6.4781 6.4989 6.4989 8.1138 8.1138 8.9451 8.9451 10.4600 10.4600 10.8789 10.8789 11.4703 11.4703 11.6196 11.6196 11.9280 11.9280 12.1117 12.1117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.3239-0.0000 ( 7086 PWs) bands (ev): -5.6753 -5.6753 -5.6675 -5.6675 -5.3721 -5.3721 -5.3334 -5.3334 -5.0304 -5.0304 -4.7025 -4.7025 -4.5162 -4.5162 -4.4052 -4.4052 -4.3844 -4.3844 -4.3164 -4.3164 -4.1664 -4.1664 -3.9410 -3.9410 -2.9640 -2.9640 -2.8833 -2.8833 -2.8276 -2.8276 -2.6929 -2.6929 -2.4861 -2.4861 -2.4224 -2.4224 -2.2475 -2.2475 -2.1648 -2.1648 -2.1443 -2.1443 -2.0932 -2.0932 -2.0770 -2.0770 -2.0198 -2.0198 1.2290 1.2290 1.9129 1.9129 2.0826 2.0826 2.4239 2.4239 3.5541 3.5541 3.6745 3.6745 4.8455 4.8455 5.2919 5.2919 5.3022 5.3022 5.7370 5.7370 6.1119 6.1119 6.1620 6.1620 6.4278 6.4278 6.4332 6.4332 8.3128 8.3128 8.9782 8.9782 9.9506 9.9506 10.7456 10.7456 11.2785 11.2785 11.6186 11.6186 12.1136 12.1136 12.4512 12.4513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.5475 0.3526 ( 7092 PWs) bands (ev): -5.6716 -5.6716 -5.6381 -5.6381 -5.3546 -5.3546 -5.2292 -5.2292 -5.0033 -5.0033 -4.7809 -4.7809 -4.4395 -4.4395 -4.4151 -4.4151 -4.3419 -4.3419 -4.3320 -4.3320 -4.1955 -4.1955 -4.0791 -4.0791 -2.9639 -2.9639 -2.8813 -2.8813 -2.7954 -2.7954 -2.7484 -2.7484 -2.4982 -2.4982 -2.4463 -2.4463 -2.2353 -2.2353 -2.1910 -2.1910 -2.1591 -2.1591 -2.1396 -2.1396 -2.1011 -2.1011 -2.0579 -2.0579 1.3792 1.3792 1.4824 1.4824 1.7744 1.7744 2.1984 2.1984 4.4039 4.4039 4.6863 4.6863 4.9713 4.9713 5.2828 5.2828 5.5643 5.5643 5.8235 5.8235 5.9283 5.9283 5.9643 5.9643 6.1386 6.1386 6.6375 6.6375 8.5006 8.5006 8.7520 8.7520 10.1715 10.1715 10.6763 10.6763 10.9599 10.9599 11.5104 11.5104 11.7785 11.7785 12.0558 12.0558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.5475 0.5877 ( 7092 PWs) bands (ev): -5.6753 -5.6753 -5.6387 -5.6387 -5.3547 -5.3547 -5.2555 -5.2555 -5.0133 -5.0133 -4.7633 -4.7633 -4.4336 -4.4336 -4.3969 -4.3969 -4.3508 -4.3508 -4.2999 -4.2999 -4.2378 -4.2378 -4.0738 -4.0738 -2.9631 -2.9631 -2.8818 -2.8818 -2.8007 -2.8007 -2.7288 -2.7288 -2.5019 -2.5019 -2.4284 -2.4284 -2.2428 -2.2428 -2.1877 -2.1877 -2.1428 -2.1428 -2.1364 -2.1364 -2.0950 -2.0950 -2.0874 -2.0874 1.3922 1.3922 1.5597 1.5597 1.9198 1.9198 2.1035 2.1035 4.3884 4.3884 4.7293 4.7293 5.1060 5.1060 5.1871 5.1871 5.3421 5.3421 5.5312 5.5312 5.8069 5.8069 5.8536 5.8536 6.4781 6.4781 6.4989 6.4989 8.1138 8.1138 8.9451 8.9451 10.4600 10.4600 10.8789 10.8789 11.4703 11.4703 11.6196 11.6196 11.9280 11.9280 12.1117 12.1117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.5475-0.1175 ( 7096 PWs) bands (ev): -5.6653 -5.6653 -5.6342 -5.6342 -5.3647 -5.3647 -5.1857 -5.1857 -4.9767 -4.9767 -4.8094 -4.8094 -4.4447 -4.4447 -4.4411 -4.4411 -4.3623 -4.3623 -4.3407 -4.3407 -4.1471 -4.1471 -4.0822 -4.0822 -2.9666 -2.9666 -2.8814 -2.8814 -2.7810 -2.7810 -2.7731 -2.7731 -2.4987 -2.4987 -2.4822 -2.4822 -2.2189 -2.2189 -2.2008 -2.2008 -2.1671 -2.1671 -2.1449 -2.1449 -2.1068 -2.1068 -2.0461 -2.0461 1.2377 1.2377 1.5173 1.5173 1.5484 1.5484 2.5034 2.5034 4.0790 4.0790 4.3800 4.3800 5.2871 5.2871 5.4305 5.4305 5.8282 5.8282 5.9164 5.9164 6.0264 6.0264 6.1046 6.1046 6.3250 6.3250 6.9956 6.9956 8.4488 8.4488 8.6556 8.6556 9.5547 9.5547 10.2145 10.2145 10.6985 10.6985 11.5320 11.5320 11.8145 11.8145 12.0593 12.0593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.3472-0.1175 ( 7091 PWs) bands (ev): -5.7114 -5.7114 -5.6206 -5.6206 -5.4373 -5.4373 -5.3513 -5.3513 -5.0362 -5.0362 -4.5881 -4.5881 -4.5288 -4.5288 -4.4091 -4.4091 -4.3795 -4.3795 -4.2890 -4.2890 -4.2154 -4.2154 -3.9343 -3.9343 -3.0132 -3.0132 -2.8407 -2.8407 -2.8352 -2.8352 -2.6128 -2.6128 -2.5226 -2.5226 -2.4132 -2.4132 -2.3014 -2.3014 -2.1812 -2.1812 -2.1321 -2.1321 -2.0880 -2.0880 -2.0641 -2.0641 -2.0333 -2.0333 1.3092 1.3092 1.4513 1.4513 2.1025 2.1025 2.6208 2.6208 3.8598 3.8598 4.5381 4.5381 4.5995 4.5995 4.9897 4.9897 5.3317 5.3317 5.5242 5.5242 5.8500 5.8500 6.0016 6.0016 6.3624 6.3624 6.6253 6.6253 8.3475 8.3475 8.9535 8.9535 9.7297 9.7297 11.0061 11.0061 11.1883 11.1883 11.6157 11.6157 11.9654 11.9654 12.2879 12.2880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.3472 0.3526 ( 7093 PWs) bands (ev): -5.7011 -5.7011 -5.5910 -5.5910 -5.4087 -5.4087 -5.3056 -5.3056 -5.0160 -5.0160 -4.5761 -4.5761 -4.5168 -4.5168 -4.4161 -4.4161 -4.3601 -4.3601 -4.3128 -4.3128 -4.2655 -4.2655 -3.9814 -3.9814 -3.0058 -3.0058 -2.8415 -2.8415 -2.8333 -2.8333 -2.6375 -2.6375 -2.5109 -2.5109 -2.4944 -2.4944 -2.2977 -2.2977 -2.2195 -2.2195 -2.1362 -2.1362 -2.1101 -2.1101 -2.0805 -2.0805 -2.0447 -2.0447 1.1596 1.1596 1.2560 1.2560 1.6899 1.6899 2.8550 2.8550 4.4436 4.4436 4.6296 4.6296 5.1807 5.1807 5.3113 5.3113 5.4053 5.4053 5.6098 5.6098 5.7898 5.7898 6.1487 6.1487 6.1928 6.1928 6.8652 6.8652 8.6614 8.6614 8.9485 8.9485 9.3149 9.3149 10.3768 10.3768 10.7125 10.7125 11.3410 11.3410 11.5867 11.5867 12.0222 12.0222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.3472-0.5877 ( 7107 PWs) bands (ev): -5.6927 -5.6927 -5.5769 -5.5769 -5.3997 -5.3997 -5.2657 -5.2657 -4.9942 -4.9942 -4.5658 -4.5658 -4.5169 -4.5169 -4.4206 -4.4206 -4.3490 -4.3490 -4.3390 -4.3390 -4.2730 -4.2730 -4.0269 -4.0269 -3.0004 -3.0004 -2.8420 -2.8420 -2.8298 -2.8298 -2.6565 -2.6565 -2.5657 -2.5657 -2.4853 -2.4853 -2.2944 -2.2944 -2.2425 -2.2425 -2.1416 -2.1416 -2.1130 -2.1130 -2.0969 -2.0969 -2.0534 -2.0534 1.0699 1.0699 1.2792 1.2792 1.3721 1.3721 3.0507 3.0507 4.6466 4.6466 4.8061 4.8061 5.2163 5.2163 5.4037 5.4037 5.5877 5.5877 5.9018 5.9018 5.9551 5.9551 6.0118 6.0118 6.1100 6.1100 7.1848 7.1848 8.5500 8.5500 8.9227 8.9227 9.4315 9.4315 9.9046 9.9046 10.1922 10.1922 11.1309 11.1309 11.5148 11.5148 11.9892 11.9892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.1235 0.0000 ( 7066 PWs) bands (ev): -5.7474 -5.7474 -5.6572 -5.6572 -5.4726 -5.4726 -5.4428 -5.4428 -5.0179 -5.0179 -4.6234 -4.6234 -4.5310 -4.5310 -4.4256 -4.4256 -4.3829 -4.3829 -4.2407 -4.2407 -4.1313 -4.1313 -3.8620 -3.8620 -3.0367 -3.0367 -2.8457 -2.8457 -2.8335 -2.8335 -2.5359 -2.5359 -2.4994 -2.4994 -2.3844 -2.3844 -2.3223 -2.3223 -2.1486 -2.1486 -2.1219 -2.1219 -2.0525 -2.0525 -2.0397 -2.0397 -1.9856 -1.9856 1.4762 1.4762 1.4956 1.4956 2.5342 2.5342 3.1166 3.1166 3.4734 3.4734 3.9487 3.9487 4.2961 4.2961 4.6695 4.6695 4.7425 4.7425 4.8302 4.8302 5.7590 5.7590 6.1284 6.1284 6.4844 6.4844 6.5516 6.5516 8.4578 8.4578 8.9266 8.9266 10.0254 10.0254 11.4139 11.4139 11.7324 11.7324 11.9132 11.9132 12.4102 12.4102 12.5869 12.5869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.1235 0.2351 ( 7108 PWs) bands (ev): -5.7339 -5.7339 -5.6135 -5.6135 -5.4603 -5.4603 -5.4343 -5.4343 -4.9947 -4.9947 -4.6117 -4.6117 -4.5201 -4.5201 -4.4257 -4.4257 -4.3795 -4.3795 -4.2753 -4.2753 -4.1637 -4.1637 -3.8879 -3.8879 -3.0285 -3.0285 -2.8474 -2.8474 -2.8346 -2.8346 -2.5491 -2.5491 -2.4850 -2.4850 -2.4514 -2.4514 -2.3222 -2.3222 -2.1740 -2.1740 -2.1321 -2.1321 -2.0695 -2.0695 -2.0472 -2.0472 -2.0085 -2.0085 1.2801 1.2801 1.3517 1.3517 2.2119 2.2119 3.3626 3.3626 3.5388 3.5388 4.1761 4.1761 4.4103 4.4103 4.8462 4.8462 5.1897 5.1897 5.3180 5.3180 5.9537 5.9537 6.0845 6.0845 6.1445 6.1445 6.7022 6.7022 8.5658 8.5658 8.7991 8.7991 9.6001 9.6001 11.3342 11.3342 11.4439 11.4439 11.5808 11.5808 12.1784 12.1785 12.2937 12.2937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.1235 0.4701 ( 7095 PWs) bands (ev): -5.7126 -5.7126 -5.5479 -5.5479 -5.4486 -5.4486 -5.4037 -5.4037 -4.9302 -4.9302 -4.6027 -4.6027 -4.5069 -4.5069 -4.4257 -4.4257 -4.3638 -4.3638 -4.3359 -4.3359 -4.2186 -4.2186 -3.9515 -3.9515 -3.0095 -3.0095 -2.8508 -2.8508 -2.8373 -2.8373 -2.5886 -2.5886 -2.5688 -2.5688 -2.4389 -2.4389 -2.3218 -2.3218 -2.2286 -2.2286 -2.1366 -2.1366 -2.0912 -2.0912 -2.0642 -2.0642 -2.0409 -2.0409 1.0454 1.0454 1.3177 1.3177 1.6798 1.6798 3.3014 3.3014 3.8599 3.8599 4.6980 4.6980 4.9618 4.9618 5.3010 5.3010 5.6597 5.6597 5.7508 5.7508 5.8731 5.8731 6.0026 6.0026 6.1882 6.1882 6.9658 6.9658 8.4660 8.4660 8.6918 8.6918 9.2768 9.2768 10.5089 10.5089 10.7137 10.7137 11.0221 11.0221 11.8176 11.8177 12.1257 12.1258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.2003 0.2351 ( 7102 PWs) bands (ev): -5.6786 -5.6786 -5.6457 -5.6457 -5.3440 -5.3440 -5.2912 -5.2912 -5.0197 -5.0197 -4.7492 -4.7492 -4.4675 -4.4675 -4.4112 -4.4112 -4.3638 -4.3638 -4.3154 -4.3154 -4.1887 -4.1887 -4.0235 -4.0235 -2.9629 -2.9629 -2.8819 -2.8819 -2.8136 -2.8136 -2.7268 -2.7268 -2.4674 -2.4674 -2.4518 -2.4518 -2.2428 -2.2428 -2.1677 -2.1677 -2.1516 -2.1516 -2.1368 -2.1368 -2.0649 -2.0649 -2.0598 -2.0598 1.3621 1.3621 1.5136 1.5136 2.0800 2.0800 2.1138 2.1138 4.1057 4.1057 4.3951 4.3951 5.0016 5.0016 5.1057 5.1057 5.5234 5.5234 5.6055 5.6055 5.8913 5.8913 6.2181 6.2181 6.3764 6.3764 6.4290 6.4290 8.4355 8.4355 8.8630 8.8630 10.1417 10.1417 10.7956 10.7956 10.9673 10.9673 11.4326 11.4326 11.8679 11.8679 12.1920 12.1920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.2003 0.4701 ( 7092 PWs) bands (ev): -5.6716 -5.6716 -5.6381 -5.6381 -5.3546 -5.3546 -5.2292 -5.2292 -5.0033 -5.0033 -4.7809 -4.7809 -4.4395 -4.4395 -4.4151 -4.4151 -4.3419 -4.3419 -4.3320 -4.3320 -4.1955 -4.1955 -4.0791 -4.0791 -2.9639 -2.9639 -2.8813 -2.8813 -2.7954 -2.7954 -2.7484 -2.7484 -2.4982 -2.4982 -2.4463 -2.4463 -2.2353 -2.2353 -2.1910 -2.1910 -2.1591 -2.1591 -2.1396 -2.1396 -2.1011 -2.1011 -2.0579 -2.0579 1.3792 1.3792 1.4824 1.4824 1.7744 1.7744 2.1984 2.1984 4.4038 4.4038 4.6863 4.6863 4.9714 4.9714 5.2828 5.2828 5.5643 5.5643 5.8235 5.8235 5.9283 5.9283 5.9642 5.9642 6.1385 6.1385 6.6376 6.6376 8.5006 8.5006 8.7520 8.7520 10.1715 10.1715 10.6763 10.6763 10.9599 10.9599 11.5104 11.5104 11.7785 11.7785 12.0558 12.0558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.2003-0.0000 ( 7081 PWs) bands (ev): -5.6808 -5.6808 -5.6513 -5.6513 -5.3486 -5.3486 -5.3206 -5.3206 -5.0257 -5.0257 -4.7282 -4.7282 -4.4846 -4.4846 -4.4038 -4.4038 -4.3772 -4.3772 -4.3095 -4.3095 -4.1873 -4.1873 -3.9886 -3.9886 -2.9632 -2.9632 -2.8825 -2.8825 -2.8204 -2.8204 -2.7093 -2.7093 -2.4760 -2.4760 -2.4362 -2.4362 -2.2458 -2.2458 -2.1667 -2.1667 -2.1460 -2.1460 -2.1125 -2.1125 -2.0785 -2.0785 -2.0460 -2.0460 1.2965 1.2965 1.6842 1.6842 2.0855 2.0855 2.2386 2.2386 3.9136 3.9136 4.0492 4.0492 4.9978 4.9978 5.2160 5.2160 5.3312 5.3312 5.5908 5.5908 5.9177 5.9177 6.3228 6.3228 6.3591 6.3591 6.4735 6.4735 8.2115 8.2115 8.9524 8.9524 10.1537 10.1537 10.9573 10.9573 11.1840 11.1840 11.4206 11.4206 11.9591 11.9591 12.3647 12.3647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.4240 0.3526 ( 7092 PWs) bands (ev): -5.6716 -5.6716 -5.6381 -5.6381 -5.3546 -5.3546 -5.2292 -5.2292 -5.0033 -5.0033 -4.7809 -4.7809 -4.4395 -4.4395 -4.4151 -4.4151 -4.3419 -4.3419 -4.3320 -4.3320 -4.1955 -4.1955 -4.0791 -4.0791 -2.9639 -2.9639 -2.8813 -2.8813 -2.7954 -2.7954 -2.7484 -2.7484 -2.4982 -2.4982 -2.4463 -2.4463 -2.2353 -2.2353 -2.1910 -2.1910 -2.1591 -2.1591 -2.1396 -2.1396 -2.1011 -2.1011 -2.0579 -2.0579 1.3792 1.3792 1.4824 1.4824 1.7744 1.7744 2.1984 2.1984 4.4039 4.4039 4.6863 4.6863 4.9714 4.9714 5.2828 5.2828 5.5643 5.5643 5.8235 5.8235 5.9283 5.9283 5.9643 5.9643 6.1386 6.1386 6.6375 6.6375 8.5006 8.5006 8.7520 8.7520 10.1715 10.1715 10.6763 10.6763 10.9599 10.9599 11.5104 11.5104 11.7785 11.7785 12.0558 12.0558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.4240 0.5877 ( 7092 PWs) bands (ev): -5.6753 -5.6753 -5.6387 -5.6387 -5.3547 -5.3547 -5.2555 -5.2555 -5.0133 -5.0133 -4.7633 -4.7633 -4.4336 -4.4336 -4.3969 -4.3969 -4.3508 -4.3508 -4.2999 -4.2999 -4.2378 -4.2378 -4.0738 -4.0738 -2.9631 -2.9631 -2.8818 -2.8818 -2.8007 -2.8007 -2.7288 -2.7288 -2.5019 -2.5019 -2.4284 -2.4284 -2.2428 -2.2428 -2.1877 -2.1877 -2.1428 -2.1428 -2.1364 -2.1364 -2.0950 -2.0950 -2.0874 -2.0874 1.3922 1.3922 1.5597 1.5597 1.9198 1.9198 2.1035 2.1035 4.3884 4.3884 4.7293 4.7293 5.1060 5.1060 5.1871 5.1871 5.3421 5.3421 5.5312 5.5312 5.8069 5.8069 5.8536 5.8536 6.4781 6.4781 6.4989 6.4989 8.1138 8.1138 8.9451 8.9451 10.4600 10.4600 10.8789 10.8789 11.4703 11.4703 11.6196 11.6196 11.9280 11.9280 12.1117 12.1117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.4240-0.1175 ( 7096 PWs) bands (ev): -5.6653 -5.6653 -5.6342 -5.6342 -5.3647 -5.3647 -5.1857 -5.1857 -4.9767 -4.9767 -4.8094 -4.8094 -4.4447 -4.4447 -4.4411 -4.4411 -4.3623 -4.3623 -4.3407 -4.3407 -4.1471 -4.1471 -4.0822 -4.0822 -2.9666 -2.9666 -2.8814 -2.8814 -2.7810 -2.7810 -2.7731 -2.7731 -2.4987 -2.4987 -2.4822 -2.4822 -2.2189 -2.2189 -2.2008 -2.2008 -2.1671 -2.1671 -2.1449 -2.1449 -2.1068 -2.1068 -2.0461 -2.0461 1.2377 1.2377 1.5173 1.5173 1.5484 1.5484 2.5034 2.5034 4.0790 4.0790 4.3800 4.3800 5.2871 5.2871 5.4305 5.4305 5.8282 5.8282 5.9164 5.9164 6.0264 6.0264 6.1046 6.1046 6.3250 6.3250 6.9956 6.9956 8.4488 8.4488 8.6556 8.6556 9.5547 9.5547 10.2145 10.2145 10.6985 10.6985 11.5320 11.5320 11.8145 11.8145 12.0593 12.0593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.6477 0.4701 ( 7088 PWs) bands (ev): -5.6991 -5.6991 -5.5964 -5.5964 -5.4380 -5.4380 -5.3026 -5.3026 -5.0160 -5.0160 -4.5782 -4.5782 -4.5169 -4.5169 -4.4080 -4.4080 -4.3674 -4.3674 -4.3366 -4.3366 -4.2381 -4.2381 -3.9791 -3.9791 -3.0060 -3.0060 -2.8399 -2.8399 -2.8317 -2.8317 -2.6341 -2.6341 -2.5816 -2.5816 -2.3900 -2.3900 -2.3002 -2.3002 -2.2199 -2.2199 -2.1391 -2.1391 -2.0927 -2.0927 -2.0790 -2.0790 -2.0543 -2.0543 1.2408 1.2408 1.6132 1.6132 1.6414 1.6414 2.5676 2.5676 4.0754 4.0754 4.7160 4.7160 4.9285 4.9285 5.3693 5.3693 5.4574 5.4574 5.7130 5.7130 5.9054 5.9054 5.9409 5.9409 6.2610 6.2610 6.8744 6.8744 8.0437 8.0437 9.1826 9.1826 9.5993 9.5993 10.4112 10.4112 10.7702 10.7702 11.2781 11.2781 12.0608 12.0608 12.2204 12.2204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.6477 0.9403 ( 7107 PWs) bands (ev): -5.6927 -5.6927 -5.5770 -5.5770 -5.3997 -5.3997 -5.2657 -5.2657 -4.9942 -4.9942 -4.5658 -4.5658 -4.5169 -4.5169 -4.4206 -4.4206 -4.3490 -4.3490 -4.3390 -4.3390 -4.2730 -4.2730 -4.0269 -4.0269 -3.0004 -3.0004 -2.8420 -2.8420 -2.8298 -2.8298 -2.6565 -2.6565 -2.5657 -2.5657 -2.4853 -2.4853 -2.2944 -2.2944 -2.2425 -2.2425 -2.1416 -2.1416 -2.1130 -2.1130 -2.0969 -2.0969 -2.0534 -2.0534 1.0699 1.0699 1.2792 1.2792 1.3721 1.3721 3.0507 3.0507 4.6466 4.6466 4.8061 4.8061 5.2163 5.2163 5.4037 5.4037 5.5877 5.5877 5.9019 5.9019 5.9551 5.9551 6.0118 6.0118 6.1100 6.1100 7.1847 7.1847 8.5500 8.5500 8.9227 8.9227 9.4315 9.4315 9.9046 9.9046 10.1922 10.1922 11.1309 11.1309 11.5148 11.5148 11.9892 11.9893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.6477-0.0000 ( 7086 PWs) bands (ev): -5.6867 -5.6867 -5.5667 -5.5667 -5.3845 -5.3845 -5.2357 -5.2357 -4.9718 -4.9718 -4.5518 -4.5518 -4.5277 -4.5277 -4.4286 -4.4286 -4.3680 -4.3680 -4.3482 -4.3482 -4.2228 -4.2228 -4.0924 -4.0924 -2.9965 -2.9965 -2.8441 -2.8441 -2.8257 -2.8257 -2.6725 -2.6725 -2.5573 -2.5573 -2.5448 -2.5448 -2.2908 -2.2908 -2.2533 -2.2533 -2.1473 -2.1473 -2.1156 -2.1156 -2.1094 -2.1094 -2.0594 -2.0594 0.9768 0.9768 1.1018 1.1018 1.2559 1.2559 3.5241 3.5241 4.5435 4.5435 4.7521 4.7521 5.3111 5.3111 5.4450 5.4450 5.9030 5.9030 5.9818 5.9818 5.9865 5.9865 6.0704 6.0704 6.3895 6.3895 7.5388 7.5388 8.2340 8.2340 9.1553 9.1553 9.1860 9.1860 9.6915 9.6915 9.7152 9.7152 10.9619 10.9619 11.4926 11.4926 11.5795 11.5795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.2470-0.0000 ( 7082 PWs) bands (ev): -5.7123 -5.7123 -5.5951 -5.5951 -5.4660 -5.4660 -5.4064 -5.4064 -4.9555 -4.9555 -4.6089 -4.6089 -4.5226 -4.5226 -4.4255 -4.4255 -4.3709 -4.3709 -4.3326 -4.3326 -4.1692 -4.1692 -3.9243 -3.9243 -3.0176 -3.0176 -2.8494 -2.8494 -2.8344 -2.8344 -2.6005 -2.6005 -2.5599 -2.5599 -2.3700 -2.3700 -2.3224 -2.3224 -2.2083 -2.2083 -2.1380 -2.1380 -2.0671 -2.0671 -2.0544 -2.0544 -2.0312 -2.0312 1.2747 1.2747 1.5106 1.5106 1.9151 1.9151 2.7821 2.7821 3.7824 3.7824 4.1302 4.1302 4.9530 4.9530 5.2038 5.2038 5.6073 5.6073 5.6457 5.6457 5.7848 5.7848 5.9247 5.9247 6.3414 6.3414 6.7970 6.7970 8.5378 8.5378 8.6600 8.6600 9.3761 9.3761 10.5333 10.5333 10.8950 10.8950 11.2098 11.2098 12.1367 12.1368 12.5322 12.5322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.2470 0.2351 ( 7095 PWs) bands (ev): -5.7126 -5.7126 -5.5479 -5.5479 -5.4486 -5.4486 -5.4037 -5.4037 -4.9302 -4.9302 -4.6027 -4.6027 -4.5069 -4.5069 -4.4257 -4.4257 -4.3638 -4.3638 -4.3359 -4.3359 -4.2186 -4.2186 -3.9515 -3.9515 -3.0095 -3.0095 -2.8508 -2.8508 -2.8373 -2.8373 -2.5886 -2.5886 -2.5688 -2.5688 -2.4389 -2.4389 -2.3218 -2.3218 -2.2286 -2.2286 -2.1366 -2.1366 -2.0912 -2.0912 -2.0642 -2.0642 -2.0409 -2.0409 1.0454 1.0454 1.3177 1.3177 1.6798 1.6798 3.3014 3.3014 3.8599 3.8599 4.6980 4.6980 4.9618 4.9618 5.3010 5.3010 5.6598 5.6598 5.7508 5.7508 5.8731 5.8731 6.0026 6.0026 6.1882 6.1882 6.9658 6.9658 8.4660 8.4660 8.6918 8.6918 9.2768 9.2768 10.5089 10.5089 10.7137 10.7137 11.0221 11.0221 11.8177 11.8177 12.1258 12.1258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.2470 0.4701 ( 7100 PWs) bands (ev): -5.7048 -5.7048 -5.4910 -5.4910 -5.4116 -5.4116 -5.3967 -5.3967 -4.8648 -4.8648 -4.6158 -4.6158 -4.4648 -4.4648 -4.4253 -4.4253 -4.3497 -4.3497 -4.3175 -4.3175 -4.3063 -4.3063 -4.0351 -4.0351 -2.9922 -2.9922 -2.8539 -2.8539 -2.8422 -2.8422 -2.5937 -2.5937 -2.5716 -2.5716 -2.5442 -2.5442 -2.3211 -2.3211 -2.2621 -2.2621 -2.1336 -2.1336 -2.1177 -2.1177 -2.0860 -2.0860 -2.0558 -2.0558 0.8053 0.8053 1.0724 1.0724 1.3741 1.3741 4.1039 4.1039 4.2576 4.2576 4.9684 4.9684 5.4603 5.4603 5.5048 5.5048 5.6974 5.6974 5.7019 5.7019 5.8072 5.8072 5.8491 5.8491 6.2342 6.2342 7.4044 7.4044 8.4015 8.4015 8.8780 8.8780 9.3227 9.3227 10.0801 10.0801 10.3718 10.3718 10.4355 10.4355 10.9791 10.9791 11.6855 11.6855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.0233 0.1175 ( 7091 PWs) bands (ev): -5.7114 -5.7114 -5.6206 -5.6206 -5.4373 -5.4373 -5.3513 -5.3513 -5.0362 -5.0362 -4.5881 -4.5881 -4.5288 -4.5288 -4.4091 -4.4091 -4.3795 -4.3795 -4.2890 -4.2890 -4.2154 -4.2154 -3.9343 -3.9343 -3.0132 -3.0132 -2.8407 -2.8407 -2.8352 -2.8352 -2.6128 -2.6128 -2.5226 -2.5226 -2.4132 -2.4132 -2.3014 -2.3014 -2.1812 -2.1812 -2.1321 -2.1321 -2.0880 -2.0880 -2.0641 -2.0641 -2.0333 -2.0333 1.3092 1.3092 1.4513 1.4513 2.1025 2.1025 2.6208 2.6208 3.8598 3.8598 4.5381 4.5381 4.5995 4.5995 4.9897 4.9897 5.3317 5.3317 5.5242 5.5242 5.8500 5.8500 6.0016 6.0016 6.3624 6.3624 6.6253 6.6253 8.3475 8.3475 8.9535 8.9535 9.7297 9.7297 11.0061 11.0061 11.1883 11.1883 11.6157 11.6157 11.9653 11.9654 12.2880 12.2880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.0233 0.3526 ( 7093 PWs) bands (ev): -5.7011 -5.7011 -5.5910 -5.5910 -5.4087 -5.4087 -5.3056 -5.3056 -5.0160 -5.0160 -4.5761 -4.5761 -4.5168 -4.5168 -4.4161 -4.4161 -4.3601 -4.3601 -4.3128 -4.3128 -4.2655 -4.2655 -3.9814 -3.9814 -3.0058 -3.0058 -2.8415 -2.8415 -2.8333 -2.8333 -2.6375 -2.6375 -2.5109 -2.5109 -2.4944 -2.4944 -2.2977 -2.2977 -2.2195 -2.2195 -2.1362 -2.1362 -2.1101 -2.1101 -2.0805 -2.0805 -2.0447 -2.0447 1.1596 1.1596 1.2560 1.2560 1.6899 1.6899 2.8549 2.8549 4.4436 4.4436 4.6296 4.6296 5.1807 5.1807 5.3113 5.3113 5.4053 5.4053 5.6098 5.6098 5.7898 5.7898 6.1486 6.1486 6.1928 6.1928 6.8652 6.8652 8.6614 8.6614 8.9485 8.9485 9.3149 9.3149 10.3768 10.3768 10.7125 10.7125 11.3410 11.3410 11.5867 11.5867 12.0221 12.0222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.0233 0.5877 ( 7107 PWs) bands (ev): -5.6927 -5.6927 -5.5769 -5.5769 -5.3997 -5.3997 -5.2657 -5.2657 -4.9942 -4.9942 -4.5658 -4.5658 -4.5169 -4.5169 -4.4206 -4.4206 -4.3490 -4.3490 -4.3390 -4.3390 -4.2730 -4.2730 -4.0269 -4.0269 -3.0004 -3.0004 -2.8420 -2.8420 -2.8298 -2.8298 -2.6565 -2.6565 -2.5657 -2.5657 -2.4853 -2.4853 -2.2944 -2.2944 -2.2425 -2.2425 -2.1416 -2.1416 -2.1130 -2.1130 -2.0969 -2.0969 -2.0534 -2.0534 1.0699 1.0699 1.2792 1.2792 1.3721 1.3721 3.0507 3.0507 4.6466 4.6466 4.8061 4.8061 5.2163 5.2163 5.4037 5.4037 5.5877 5.5877 5.9018 5.9018 5.9551 5.9551 6.0118 6.0118 6.1100 6.1100 7.1848 7.1848 8.5500 8.5500 8.9227 8.9227 9.4315 9.4315 9.9046 9.9046 10.1922 10.1922 11.1309 11.1309 11.5148 11.5148 11.9892 11.9892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 7.7818 ev ! total energy = -549.72697535 Ry Harris-Foulkes estimate = -549.72697535 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -119.79061889 Ry hartree contribution = 110.98601834 Ry xc contribution = -149.02611757 Ry ewald contribution = -391.89625723 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file TlS.save init_run : 4.01s CPU 4.16s WALL ( 1 calls) electrons : 157.43s CPU 159.56s WALL ( 1 calls) Called by init_run: wfcinit : 3.71s CPU 3.80s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 133.16s CPU 134.81s WALL ( 14 calls) sum_band : 22.92s CPU 23.36s WALL ( 14 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.05s WALL ( 14 calls) newd : 1.28s CPU 1.31s WALL ( 14 calls) mix_rho : 0.05s CPU 0.04s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.28s WALL ( 1131 calls) cegterg : 128.64s CPU 130.01s WALL ( 546 calls) Called by sum_band: sum_band:bec : 4.92s CPU 4.98s WALL ( 546 calls) addusdens : 0.39s CPU 0.40s WALL ( 14 calls) Called by *egterg: h_psi : 82.10s CPU 83.52s WALL ( 2063 calls) s_psi : 9.49s CPU 9.49s WALL ( 2063 calls) g_psi : 0.07s CPU 0.09s WALL ( 1478 calls) cdiaghg : 30.24s CPU 30.34s WALL ( 1985 calls) cegterg:over : 3.89s CPU 3.81s WALL ( 1478 calls) cegterg:upda : 2.28s CPU 2.20s WALL ( 1478 calls) cegterg:last : 1.12s CPU 1.11s WALL ( 546 calls) cdiaghg:chol : 1.34s CPU 1.34s WALL ( 1985 calls) cdiaghg:inve : 0.75s CPU 0.87s WALL ( 1985 calls) cdiaghg:para : 1.76s CPU 1.78s WALL ( 3970 calls) Called by h_psi: h_psi:vloc : 68.42s CPU 69.68s WALL ( 2063 calls) h_psi:vnl : 13.56s CPU 13.70s WALL ( 2063 calls) add_vuspsi : 7.37s CPU 7.42s WALL ( 2063 calls) General routines calbec : 8.84s CPU 8.92s WALL ( 2609 calls) fft : 0.10s CPU 0.13s WALL ( 428 calls) ffts : 0.04s CPU 0.03s WALL ( 112 calls) fftw : 80.19s CPU 81.65s WALL ( 577924 calls) interpolate : 0.08s CPU 0.06s WALL ( 112 calls) Parallel routines fft_scatter : 49.86s CPU 50.80s WALL ( 578464 calls) PWSCF : 2m49.70s CPU 2m54.41s WALL This run was terminated on: 9:30:32 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=