Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:29: 3 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 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 82 63 17 3019 2043 299 Max 83 64 18 3021 2077 302 Sum 5907 4581 1279 217469 147977 21627 bravais-lattice index = 14 lattice parameter (alat) = 17.8859 a.u. unit-cell volume = 3508.8406 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 17.885851 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.606172 celldm(5)= -0.606172 celldm(6)= 0.212343 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.212343 0.977195 0.000000 ) a(3) = ( -0.606172 -0.488598 0.627557 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.217299 0.796740 ) b(2) = ( 0.000000 1.023337 0.796740 ) b(3) = ( 0.000000 0.000000 1.593479 ) PseudoPot. # 1 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. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Tl 13.00 204.38330 Tl( 1.00) Fe 8.00 55.84500 Fe( 1.00) Cl 7.00 35.45300 Cl( 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 =( 0.6061716 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4885976 ) ( 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 =( 0.6061716 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4885976 ) ( 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3983699), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7967397), wk = 0.0277778 k( 4) = ( 0.0000000 0.3411123 0.2655799), wk = 0.0555556 k( 5) = ( 0.0000000 0.3411123 0.6639498), wk = 0.0555556 k( 6) = ( 0.0000000 0.3411123 -0.5311598), wk = 0.0555556 k( 7) = ( 0.0000000 0.3411123 -0.1327900), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0724329 0.2655799), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0724329 0.6639498), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0724329 -0.5311598), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0724329 -0.1327900), wk = 0.0555556 k( 12) = ( 0.3333333 0.2686795 0.5311598), wk = 0.0555556 k( 13) = ( 0.3333333 0.2686795 0.9295297), wk = 0.0555556 k( 14) = ( 0.3333333 0.2686795 -0.2655799), wk = 0.0555556 k( 15) = ( 0.3333333 0.2686795 0.1327900), wk = 0.0555556 k( 16) = ( 0.3333333 -0.4135452 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.4135452 0.3983699), wk = 0.1111111 k( 18) = ( 0.3333333 -0.4135452 -0.7967397), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 217469 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 147977 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.57 Mb ( 526, 196) NL pseudopotentials 2.46 Mb ( 263, 612) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 3020) G-vector shells 0.01 Mb ( 1442) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.29 Mb ( 526, 784) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 3.66 Mb ( 612, 2, 196) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 163.98696, renormalised to 164.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 23.8 secs per-process dynamical memory: 97.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 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 = 7.28E-04, avg # of iterations = 2.0 total cpu time spent up to now is 76.9 secs total energy = -1167.64747301 Ry Harris-Foulkes estimate = -1168.49915712 Ry estimated scf accuracy < 1.17880288 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-04, avg # of iterations = 5.3 total cpu time spent up to now is 117.3 secs total energy = -1164.08324454 Ry Harris-Foulkes estimate = -1170.51207740 Ry estimated scf accuracy < 49.03615556 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-04, avg # of iterations = 4.1 total cpu time spent up to now is 157.1 secs total energy = -1167.60097800 Ry Harris-Foulkes estimate = -1168.60376532 Ry estimated scf accuracy < 8.04194640 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-04, avg # of iterations = 4.0 total cpu time spent up to now is 190.3 secs total energy = -1167.49862060 Ry Harris-Foulkes estimate = -1168.62454989 Ry estimated scf accuracy < 103.52783244 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-04, avg # of iterations = 3.0 total cpu time spent up to now is 220.9 secs total energy = -1168.17451920 Ry Harris-Foulkes estimate = -1168.26514514 Ry estimated scf accuracy < 1.32047408 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-04, avg # of iterations = 3.0 total cpu time spent up to now is 250.1 secs total energy = -1167.89302133 Ry Harris-Foulkes estimate = -1168.42593284 Ry estimated scf accuracy < 41.83732509 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-04, avg # of iterations = 3.0 total cpu time spent up to now is 279.4 secs total energy = -1168.19379225 Ry Harris-Foulkes estimate = -1168.21225712 Ry estimated scf accuracy < 0.48270400 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 2.0 total cpu time spent up to now is 305.9 secs total energy = -1168.16847647 Ry Harris-Foulkes estimate = -1168.22407026 Ry estimated scf accuracy < 1.89707626 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 2.0 total cpu time spent up to now is 332.2 secs total energy = -1168.17793618 Ry Harris-Foulkes estimate = -1168.19250999 Ry estimated scf accuracy < 0.08755165 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-05, avg # of iterations = 1.7 total cpu time spent up to now is 357.3 secs total energy = -1168.18074134 Ry Harris-Foulkes estimate = -1168.18209226 Ry estimated scf accuracy < 0.03165595 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 3.0 total cpu time spent up to now is 387.0 secs total energy = -1168.15537266 Ry Harris-Foulkes estimate = -1168.20219961 Ry estimated scf accuracy < 2.17741364 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 3.3 total cpu time spent up to now is 418.4 secs total energy = -1168.17476993 Ry Harris-Foulkes estimate = -1168.18234750 Ry estimated scf accuracy < 0.04382532 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 3.1 total cpu time spent up to now is 447.7 secs total energy = -1168.17234763 Ry Harris-Foulkes estimate = -1168.18790769 Ry estimated scf accuracy < 0.08224783 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 2.8 total cpu time spent up to now is 476.7 secs total energy = -1168.17845682 Ry Harris-Foulkes estimate = -1168.18041521 Ry estimated scf accuracy < 0.08449604 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 2.0 total cpu time spent up to now is 502.6 secs total energy = -1168.17951878 Ry Harris-Foulkes estimate = -1168.17953179 Ry estimated scf accuracy < 0.00035237 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-07, avg # of iterations = 3.7 total cpu time spent up to now is 532.5 secs total energy = -1168.17954913 Ry Harris-Foulkes estimate = -1168.17956354 Ry estimated scf accuracy < 0.00016311 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-08, avg # of iterations = 2.0 total cpu time spent up to now is 559.3 secs total energy = -1168.17954998 Ry Harris-Foulkes estimate = -1168.17956691 Ry estimated scf accuracy < 0.00076922 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-08, avg # of iterations = 2.0 total cpu time spent up to now is 585.7 secs total energy = -1168.17955730 Ry Harris-Foulkes estimate = -1168.17955933 Ry estimated scf accuracy < 0.00002694 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 2.0 total cpu time spent up to now is 612.8 secs total energy = -1168.17955485 Ry Harris-Foulkes estimate = -1168.17956277 Ry estimated scf accuracy < 0.00037818 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 2.0 total cpu time spent up to now is 639.7 secs total energy = -1168.17955876 Ry Harris-Foulkes estimate = -1168.17955900 Ry estimated scf accuracy < 0.00000114 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-10, avg # of iterations = 2.2 total cpu time spent up to now is 668.8 secs total energy = -1168.17955851 Ry Harris-Foulkes estimate = -1168.17955925 Ry estimated scf accuracy < 0.00003015 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-10, avg # of iterations = 2.3 total cpu time spent up to now is 696.8 secs total energy = -1168.17955886 Ry Harris-Foulkes estimate = -1168.17955899 Ry estimated scf accuracy < 0.00000284 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-10, avg # of iterations = 2.0 total cpu time spent up to now is 722.8 secs total energy = -1168.17955890 Ry Harris-Foulkes estimate = -1168.17955895 Ry estimated scf accuracy < 0.00000037 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 748.4 secs total energy = -1168.17955891 Ry Harris-Foulkes estimate = -1168.17955893 Ry estimated scf accuracy < 0.00000017 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 2.1 total cpu time spent up to now is 777.0 secs total energy = -1168.17955887 Ry Harris-Foulkes estimate = -1168.17955898 Ry estimated scf accuracy < 0.00000426 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 2.0 total cpu time spent up to now is 805.4 secs total energy = -1168.17955892 Ry Harris-Foulkes estimate = -1168.17955892 Ry estimated scf accuracy < 0.00000002 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 2.0 total cpu time spent up to now is 832.6 secs total energy = -1168.17955892 Ry Harris-Foulkes estimate = -1168.17955892 Ry estimated scf accuracy < 0.00000005 Ry iteration # 28 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 2.0 total cpu time spent up to now is 859.3 secs total energy = -1168.17955892 Ry Harris-Foulkes estimate = -1168.17955892 Ry estimated scf accuracy < 0.00000002 Ry iteration # 29 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 2.0 total cpu time spent up to now is 885.4 secs total energy = -1168.17955892 Ry Harris-Foulkes estimate = -1168.17955892 Ry estimated scf accuracy < 0.00000002 Ry iteration # 30 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 2.0 total cpu time spent up to now is 911.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18519 PWs) bands (ev): -10.8261 -10.8261 -10.6941 -10.6941 -10.4430 -10.4430 -10.4035 -10.4035 -10.3844 -10.3844 -10.3804 -10.3804 -10.3203 -10.3203 -10.3158 -10.3158 -9.3084 -9.3084 -9.2712 -9.2712 -7.4029 -7.4029 -7.3990 -7.3990 -7.3973 -7.3973 -7.3969 -7.3969 -7.0898 -7.0898 -7.0858 -7.0858 -7.0849 -7.0849 -7.0686 -7.0686 -7.0478 -7.0478 -7.0415 -7.0415 -7.0343 -7.0343 -6.9915 -6.9915 -5.2186 -5.2186 -5.2114 -5.2114 -5.2093 -5.2093 -5.2070 -5.2070 -5.2062 -5.2062 -5.2034 -5.2034 -4.9346 -4.9346 -4.9265 -4.9265 -4.9265 -4.9265 -4.9009 -4.9009 -4.8769 -4.8769 -4.8711 -4.8711 -4.8647 -4.8647 -4.8607 -4.8607 -4.8556 -4.8556 -4.8446 -4.8446 -4.8393 -4.8393 -4.7972 -4.7972 -1.0616 -1.0616 -0.8744 -0.8744 -0.7357 -0.7357 -0.7278 -0.7278 -0.6835 -0.6835 -0.5861 -0.5861 -0.4057 -0.4057 0.4079 0.4079 0.4889 0.4889 0.5098 0.5098 0.5148 0.5148 0.5883 0.5883 0.6891 0.6891 0.7099 0.7099 0.9121 0.9121 0.9174 0.9174 0.9926 0.9926 1.1689 1.1689 1.2772 1.2772 1.3946 1.3946 1.4176 1.4176 1.6512 1.6512 1.6704 1.6704 1.8042 1.8042 1.8131 1.8131 1.8240 1.8240 1.8923 1.8923 1.9453 1.9453 2.0269 2.0269 2.0438 2.0438 2.4081 2.4081 2.5016 2.5016 2.5030 2.5030 2.7896 2.7896 3.4832 3.4832 3.5366 3.5366 4.9556 4.9556 5.0195 5.0195 5.1756 5.1756 5.2443 5.2443 5.2696 5.2696 5.6301 5.6301 5.6564 5.6564 5.6648 5.6648 5.6702 5.6702 5.6773 5.6773 7.0847 7.0847 7.2019 7.2019 7.2134 7.2134 7.3125 7.3125 8.0042 8.0042 8.0522 8.0522 8.2477 8.2477 8.2532 8.2532 8.6588 8.6588 8.8284 8.8284 8.8529 8.8529 8.8820 8.8820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3008 0.3008 0.0586 0.0586 0.0324 0.0324 0.0220 0.0220 0.0132 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3984 ( 18480 PWs) bands (ev): -10.7948 -10.7948 -10.7219 -10.7219 -10.4418 -10.4418 -10.4163 -10.4163 -10.3865 -10.3865 -10.3509 -10.3509 -10.3378 -10.3378 -10.3206 -10.3206 -9.2996 -9.2996 -9.2794 -9.2794 -7.4025 -7.4025 -7.4005 -7.4005 -7.3972 -7.3972 -7.3955 -7.3955 -7.0911 -7.0911 -7.0889 -7.0889 -7.0786 -7.0786 -7.0711 -7.0711 -7.0429 -7.0429 -7.0415 -7.0415 -7.0270 -7.0270 -7.0020 -7.0020 -5.2173 -5.2173 -5.2134 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8.0040 8.3243 8.3243 8.5016 8.5016 8.6054 8.6054 8.6939 8.6939 8.7479 8.7479 8.8849 8.8849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5782 0.5782 0.1269 0.1269 0.0299 0.0299 0.0062 0.0062 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7967 ( 18480 PWs) bands (ev): -10.7587 -10.7587 -10.7463 -10.7463 -10.4316 -10.4316 -10.4189 -10.4189 -10.3985 -10.3985 -10.3894 -10.3894 -10.3222 -10.3222 -10.3082 -10.3082 -9.2908 -9.2908 -9.2875 -9.2875 -7.4007 -7.4007 -7.4005 -7.4005 -7.3983 -7.3983 -7.3958 -7.3958 -7.0921 -7.0921 -7.0890 -7.0890 -7.0768 -7.0768 -7.0726 -7.0726 -7.0424 -7.0424 -7.0400 -7.0400 -7.0162 -7.0162 -7.0132 -7.0132 -5.2130 -5.2130 -5.2130 -5.2130 -5.2106 -5.2106 -5.2101 -5.2101 -5.2057 -5.2057 -5.2015 -5.2015 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8.7633 8.8566 8.8566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.5247 0.5247 0.5095 0.5095 0.0418 0.0418 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3411 0.2656 ( 18485 PWs) bands (ev): -10.7914 -10.7914 -10.7254 -10.7254 -10.4413 -10.4413 -10.4265 -10.4265 -10.3653 -10.3653 -10.3587 -10.3587 -10.3331 -10.3331 -10.3294 -10.3294 -9.2985 -9.2985 -9.2802 -9.2802 -7.4027 -7.4027 -7.4011 -7.4011 -7.3963 -7.3963 -7.3957 -7.3957 -7.0913 -7.0913 -7.0882 -7.0882 -7.0788 -7.0788 -7.0710 -7.0710 -7.0440 -7.0440 -7.0423 -7.0423 -7.0252 -7.0252 -7.0024 -7.0024 -5.2177 -5.2177 -5.2144 -5.2144 -5.2079 -5.2079 -5.2074 -5.2074 -5.2047 -5.2047 -5.2029 -5.2029 -4.9351 -4.9351 -4.9307 -4.9307 -4.9146 -4.9146 -4.9027 -4.9027 -4.8775 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-1.0175 -0.7791 -0.7791 -0.7600 -0.7600 -0.4950 -0.4950 -0.4440 -0.4440 -0.1290 -0.1290 0.0968 0.0968 0.3933 0.3933 0.4037 0.4037 0.5104 0.5104 0.5406 0.5406 0.7453 0.7453 0.7572 0.7572 0.8152 0.8152 0.8648 0.8648 1.0148 1.0148 1.0567 1.0567 1.2101 1.2101 1.2999 1.2999 1.5433 1.5433 1.5672 1.5672 1.7286 1.7286 1.7837 1.7837 1.8878 1.8878 1.9057 1.9057 1.9728 1.9728 2.0140 2.0140 2.2050 2.2050 2.2339 2.2339 2.5059 2.5059 2.5941 2.5941 2.6834 2.6834 2.7862 2.7862 3.0823 3.0823 3.1150 3.1150 4.9556 4.9556 4.9742 4.9742 5.1824 5.1824 5.1859 5.1859 5.5278 5.5278 5.5877 5.5877 5.6353 5.6353 5.6554 5.6554 5.7467 5.7467 5.7604 5.7604 6.9809 6.9809 7.0922 7.0922 7.2939 7.2939 7.4522 7.4522 7.6348 7.6348 7.7827 7.7827 8.3939 8.3939 8.5157 8.5157 8.5977 8.5977 8.6632 8.6632 8.7912 8.7912 8.9036 8.9036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3411-0.1328 ( 18480 PWs) bands (ev): -10.8019 -10.8019 -10.7143 -10.7143 -10.4417 -10.4417 -10.4216 -10.4216 -10.3779 -10.3779 -10.3620 -10.3620 -10.3324 -10.3324 -10.3188 -10.3188 -9.3015 -9.3015 -9.2772 -9.2772 -7.4028 -7.4028 -7.4005 -7.4005 -7.3964 -7.3964 -7.3961 -7.3961 -7.0912 -7.0912 -7.0875 -7.0875 -7.0806 -7.0806 -7.0699 -7.0699 -7.0451 -7.0451 -7.0418 -7.0418 -7.0288 -7.0288 -6.9985 -6.9985 -5.2180 -5.2180 -5.2134 -5.2134 -5.2082 -5.2082 -5.2075 -5.2075 -5.2048 -5.2048 -5.2032 -5.2032 -4.9354 -4.9354 -4.9293 -4.9293 -4.9186 -4.9186 -4.9019 -4.9019 -4.8763 -4.8763 -4.8710 -4.8710 -4.8654 -4.8654 -4.8588 -4.8588 -4.8563 -4.8563 -4.8468 -4.8468 -4.8333 -4.8333 -4.8043 -4.8043 -1.0186 -1.0186 -0.9273 -0.9273 -0.8272 -0.8272 -0.7692 -0.7692 -0.6234 -0.6234 -0.4341 -0.4341 -0.2194 -0.2194 0.1151 0.1151 0.4448 0.4448 0.5067 0.5067 0.5215 0.5215 0.5300 0.5300 0.6880 0.6880 0.7410 0.7410 0.8633 0.8633 0.9545 0.9545 1.0073 1.0073 1.0991 1.0991 1.1544 1.1544 1.3711 1.3711 1.4579 1.4579 1.5549 1.5549 1.7104 1.7104 1.7631 1.7631 1.8977 1.8977 1.9374 1.9374 1.9733 1.9733 1.9952 1.9952 2.1045 2.1045 2.2007 2.2007 2.4422 2.4422 2.5403 2.5403 2.5957 2.5957 2.7633 2.7633 3.2030 3.2030 3.3872 3.3872 4.9273 4.9273 4.9960 4.9960 5.2016 5.2016 5.2185 5.2185 5.4083 5.4083 5.6196 5.6196 5.6393 5.6393 5.6520 5.6520 5.7060 5.7060 5.7387 5.7387 7.0130 7.0130 7.1817 7.1817 7.2482 7.2482 7.4066 7.4066 7.7038 7.7038 7.9614 7.9614 8.2869 8.2869 8.4637 8.4637 8.6129 8.6129 8.7134 8.7134 8.8399 8.8399 8.8899 8.8899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4821 0.4821 0.1796 0.1796 0.0790 0.0790 0.0016 0.0016 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0724 0.2656 ( 18485 PWs) bands (ev): -10.7914 -10.7914 -10.7254 -10.7254 -10.4413 -10.4413 -10.4265 -10.4265 -10.3653 -10.3653 -10.3587 -10.3587 -10.3331 -10.3331 -10.3294 -10.3294 -9.2985 -9.2985 -9.2802 -9.2802 -7.4027 -7.4027 -7.4011 -7.4011 -7.3963 -7.3963 -7.3957 -7.3957 -7.0913 -7.0913 -7.0882 -7.0882 -7.0788 -7.0788 -7.0710 -7.0710 -7.0440 -7.0440 -7.0423 -7.0423 -7.0252 -7.0252 -7.0024 -7.0024 -5.2177 -5.2177 -5.2144 -5.2144 -5.2079 -5.2079 -5.2074 -5.2074 -5.2047 -5.2047 -5.2029 -5.2029 -4.9351 -4.9351 -4.9307 -4.9307 -4.9146 -4.9146 -4.9027 -4.9027 -4.8775 -4.8775 -4.8721 -4.8721 -4.8654 -4.8654 -4.8578 -4.8578 -4.8551 -4.8551 -4.8477 -4.8477 -4.8304 -4.8304 -4.8081 -4.8081 -1.0023 -1.0023 -0.8918 -0.8918 -0.8786 -0.8786 -0.8261 -0.8261 -0.5979 -0.5979 -0.3812 -0.3812 -0.2042 -0.2042 0.0969 0.0969 0.4264 0.4264 0.4916 0.4916 0.5145 0.5145 0.5347 0.5347 0.6887 0.6887 0.7806 0.7806 0.8425 0.8425 0.8767 0.8767 1.0379 1.0379 1.0975 1.0975 1.1662 1.1662 1.3078 1.3078 1.4709 1.4709 1.5752 1.5752 1.7555 1.7555 1.7670 1.7670 1.8994 1.8994 1.9369 1.9369 1.9652 1.9652 1.9975 1.9975 2.1446 2.1446 2.2470 2.2470 2.5139 2.5139 2.5675 2.5675 2.6137 2.6137 2.7635 2.7635 3.1521 3.1521 3.2037 3.2037 4.9378 4.9378 4.9876 4.9876 5.1964 5.1964 5.2090 5.2090 5.4356 5.4356 5.6207 5.6207 5.6347 5.6347 5.6520 5.6520 5.7116 5.7116 5.7421 5.7421 7.0277 7.0277 7.1805 7.1805 7.2813 7.2813 7.3958 7.3958 7.6844 7.6844 7.9406 7.9406 8.3232 8.3232 8.4655 8.4655 8.6126 8.6126 8.7187 8.7187 8.8139 8.8139 8.8746 8.8746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4615 0.4615 0.2351 0.2351 0.0789 0.0789 0.0011 0.0011 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0724 0.6639 ( 18488 PWs) bands (ev): -10.7622 -10.7622 -10.7473 -10.7473 -10.4331 -10.4331 -10.4322 -10.4322 -10.3859 -10.3859 -10.3653 -10.3653 -10.3329 -10.3329 -10.3143 -10.3143 -9.2912 -9.2912 -9.2870 -9.2870 -7.4019 -7.4019 -7.4011 -7.4011 -7.3970 -7.3970 -7.3955 -7.3955 -7.0918 -7.0918 -7.0886 -7.0886 -7.0769 -7.0769 -7.0725 -7.0725 -7.0432 -7.0432 -7.0413 -7.0413 -7.0175 -7.0175 -7.0106 -7.0106 -5.2158 -5.2158 -5.2142 -5.2142 -5.2091 -5.2091 -5.2078 -5.2078 -5.2051 -5.2051 -5.2023 -5.2023 -4.9346 -4.9346 -4.9310 -4.9310 -4.9118 -4.9118 -4.9064 -4.9064 -4.8736 -4.8736 -4.8711 -4.8711 -4.8637 -4.8637 -4.8592 -4.8592 -4.8559 -4.8559 -4.8516 -4.8516 -4.8216 -4.8216 -4.8159 -4.8159 -1.1087 -1.1087 -1.0358 -1.0358 -0.7562 -0.7562 -0.7141 -0.7141 -0.5093 -0.5093 -0.3703 -0.3703 -0.1448 -0.1448 0.0742 0.0742 0.3784 0.3784 0.3984 0.3984 0.4899 0.4899 0.5466 0.5466 0.7495 0.7495 0.7687 0.7687 0.8327 0.8327 0.8693 0.8693 1.0014 1.0014 1.0275 1.0275 1.2694 1.2694 1.3305 1.3305 1.4860 1.4860 1.6081 1.6081 1.7083 1.7083 1.7524 1.7524 1.8513 1.8513 1.9062 1.9062 1.9560 1.9560 2.0343 2.0343 2.1954 2.1954 2.2751 2.2751 2.4142 2.4142 2.5337 2.5337 2.7152 2.7152 2.7626 2.7626 3.0659 3.0659 3.3025 3.3025 4.9587 4.9587 4.9731 4.9731 5.1745 5.1745 5.1810 5.1810 5.5493 5.5493 5.5916 5.5916 5.6252 5.6252 5.6582 5.6582 5.7500 5.7500 5.7972 5.7972 6.9286 6.9286 7.0424 7.0424 7.2923 7.2923 7.4569 7.4569 7.6195 7.6195 7.6945 7.6945 8.3731 8.3731 8.5243 8.5243 8.5950 8.5950 8.6776 8.6776 8.8358 8.8358 8.9066 8.9066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.8788 0.8788 0.3819 0.3819 0.0517 0.0517 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0724-0.5312 ( 18485 PWs) bands (ev): -10.7600 -10.7600 -10.7529 -10.7529 -10.4371 -10.4371 -10.4318 -10.4318 -10.3684 -10.3684 -10.3648 -10.3648 -10.3328 -10.3328 -10.3248 -10.3248 -9.2901 -9.2901 -9.2882 -9.2882 -7.4021 -7.4021 -7.4015 -7.4015 -7.3966 -7.3966 -7.3954 -7.3954 -7.0916 -7.0916 -7.0888 -7.0888 -7.0761 -7.0761 -7.0731 -7.0731 -7.0431 -7.0431 -7.0420 -7.0420 -7.0146 -7.0146 -7.0133 -7.0133 -5.2160 -5.2160 -5.2153 -5.2153 -5.2085 -5.2085 -5.2073 -5.2073 -5.2049 -5.2049 -5.2023 -5.2023 -4.9344 -4.9344 -4.9316 -4.9316 -4.9097 -4.9097 -4.9066 -4.9066 -4.8753 -4.8753 -4.8740 -4.8740 -4.8618 -4.8618 -4.8606 -4.8606 -4.8531 -4.8531 -4.8513 -4.8513 -4.8200 -4.8200 -4.8183 -4.8183 -1.0622 -1.0622 -1.0175 -1.0175 -0.7791 -0.7791 -0.7600 -0.7600 -0.4950 -0.4950 -0.4440 -0.4440 -0.1290 -0.1290 0.0968 0.0968 0.3933 0.3933 0.4037 0.4037 0.5104 0.5104 0.5406 0.5406 0.7453 0.7453 0.7572 0.7572 0.8152 0.8152 0.8648 0.8648 1.0148 1.0148 1.0567 1.0567 1.2101 1.2101 1.2999 1.2999 1.5433 1.5433 1.5672 1.5672 1.7286 1.7286 1.7837 1.7837 1.8878 1.8878 1.9057 1.9057 1.9728 1.9728 2.0140 2.0140 2.2050 2.2050 2.2339 2.2339 2.5059 2.5059 2.5941 2.5941 2.6834 2.6834 2.7862 2.7862 3.0823 3.0823 3.1150 3.1150 4.9556 4.9556 4.9742 4.9742 5.1824 5.1824 5.1859 5.1859 5.5278 5.5278 5.5877 5.5877 5.6353 5.6353 5.6554 5.6554 5.7467 5.7467 5.7604 5.7604 6.9809 6.9809 7.0922 7.0922 7.2939 7.2939 7.4522 7.4522 7.6348 7.6348 7.7827 7.7827 8.3939 8.3939 8.5157 8.5157 8.5977 8.5977 8.6632 8.6632 8.7912 8.7912 8.9036 8.9036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9062 0.9062 0.2261 0.2261 0.0626 0.0626 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0724-0.1328 ( 18480 PWs) bands (ev): -10.8019 -10.8019 -10.7143 -10.7143 -10.4417 -10.4417 -10.4216 -10.4216 -10.3779 -10.3779 -10.3620 -10.3620 -10.3324 -10.3324 -10.3188 -10.3188 -9.3015 -9.3015 -9.2772 -9.2772 -7.4028 -7.4028 -7.4005 -7.4005 -7.3964 -7.3964 -7.3961 -7.3961 -7.0912 -7.0912 -7.0875 -7.0875 -7.0806 -7.0806 -7.0699 -7.0699 -7.0451 -7.0451 -7.0418 -7.0418 -7.0288 -7.0288 -6.9985 -6.9985 -5.2180 -5.2180 -5.2134 -5.2134 -5.2082 -5.2082 -5.2075 -5.2075 -5.2048 -5.2048 -5.2032 -5.2032 -4.9354 -4.9354 -4.9293 -4.9293 -4.9186 -4.9186 -4.9019 -4.9019 -4.8763 -4.8763 -4.8710 -4.8710 -4.8654 -4.8654 -4.8588 -4.8588 -4.8563 -4.8563 -4.8468 -4.8468 -4.8333 -4.8333 -4.8043 -4.8043 -1.0186 -1.0186 -0.9273 -0.9273 -0.8272 -0.8272 -0.7692 -0.7692 -0.6234 -0.6234 -0.4341 -0.4341 -0.2194 -0.2194 0.1151 0.1151 0.4448 0.4448 0.5067 0.5067 0.5215 0.5215 0.5300 0.5300 0.6880 0.6880 0.7409 0.7409 0.8633 0.8633 0.9545 0.9545 1.0073 1.0073 1.0991 1.0991 1.1544 1.1544 1.3711 1.3711 1.4579 1.4579 1.5549 1.5549 1.7104 1.7104 1.7631 1.7631 1.8977 1.8977 1.9374 1.9374 1.9733 1.9733 1.9952 1.9952 2.1045 2.1045 2.2007 2.2007 2.4422 2.4422 2.5403 2.5403 2.5957 2.5957 2.7633 2.7633 3.2030 3.2030 3.3872 3.3872 4.9273 4.9273 4.9960 4.9960 5.2016 5.2016 5.2185 5.2185 5.4083 5.4083 5.6196 5.6196 5.6393 5.6393 5.6520 5.6520 5.7060 5.7060 5.7387 5.7387 7.0130 7.0130 7.1817 7.1817 7.2482 7.2482 7.4066 7.4066 7.7038 7.7038 7.9614 7.9614 8.2869 8.2869 8.4637 8.4637 8.6129 8.6129 8.7134 8.7134 8.8399 8.8399 8.8899 8.8899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4821 0.4821 0.1796 0.1796 0.0790 0.0790 0.0016 0.0016 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2687 0.5312 ( 18471 PWs) bands (ev): -10.7658 -10.7658 -10.7420 -10.7420 -10.4327 -10.4327 -10.4297 -10.4297 -10.3963 -10.3963 -10.3633 -10.3633 -10.3306 -10.3306 -10.3129 -10.3129 -9.2922 -9.2922 -9.2859 -9.2859 -7.4018 -7.4018 -7.4008 -7.4008 -7.3972 -7.3972 -7.3956 -7.3956 -7.0915 -7.0915 -7.0892 -7.0892 -7.0766 -7.0766 -7.0726 -7.0726 -7.0430 -7.0430 -7.0405 -7.0405 -7.0217 -7.0217 -7.0076 -7.0076 -5.2158 -5.2158 -5.2135 -5.2135 -5.2095 -5.2095 -5.2081 -5.2081 -5.2051 -5.2051 -5.2022 -5.2022 -4.9344 -4.9344 -4.9312 -4.9312 -4.9132 -4.9132 -4.9055 -4.9055 -4.8733 -4.8733 -4.8692 -4.8692 -4.8633 -4.8633 -4.8597 -4.8597 -4.8578 -4.8578 -4.8512 -4.8512 -4.8250 -4.8250 -4.8126 -4.8126 -1.1246 -1.1246 -1.0425 -1.0425 -0.7536 -0.7536 -0.6950 -0.6950 -0.5125 -0.5125 -0.3126 -0.3126 -0.1836 -0.1836 0.0641 0.0641 0.3735 0.3735 0.4076 0.4076 0.4739 0.4739 0.5512 0.5512 0.7501 0.7501 0.7736 0.7736 0.8440 0.8440 0.8680 0.8680 0.9835 0.9835 1.0330 1.0330 1.3085 1.3085 1.3526 1.3526 1.4411 1.4411 1.6034 1.6034 1.7152 1.7152 1.7665 1.7665 1.8304 1.8304 1.8717 1.8717 1.9647 1.9647 2.0271 2.0271 2.1972 2.1972 2.2722 2.2722 2.3810 2.3810 2.5380 2.5380 2.7283 2.7283 2.7544 2.7544 3.0522 3.0522 3.3802 3.3802 4.9596 4.9596 4.9729 4.9729 5.1712 5.1712 5.1796 5.1796 5.5512 5.5512 5.6011 5.6011 5.6174 5.6174 5.6609 5.6609 5.7521 5.7521 5.8139 5.8139 6.9053 6.9053 7.0277 7.0277 7.2885 7.2885 7.4366 7.4366 7.5840 7.5840 7.7005 7.7005 8.3729 8.3729 8.4972 8.4972 8.6252 8.6252 8.6822 8.6822 8.8513 8.8513 8.9052 8.9052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 0.7835 0.7835 0.5224 0.5224 0.0428 0.0428 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2687 0.9295 ( 18496 PWs) bands (ev): -10.7542 -10.7542 -10.7518 -10.7518 -10.4291 -10.4291 -10.4260 -10.4260 -10.3978 -10.3978 -10.3813 -10.3813 -10.3203 -10.3203 -10.3131 -10.3131 -9.2894 -9.2894 -9.2888 -9.2888 -7.4011 -7.4011 -7.4005 -7.4005 -7.3976 -7.3976 -7.3961 -7.3961 -7.0918 -7.0918 -7.0892 -7.0892 -7.0758 -7.0758 -7.0736 -7.0736 -7.0427 -7.0427 -7.0400 -7.0400 -7.0175 -7.0175 -7.0118 -7.0118 -5.2141 -5.2141 -5.2131 -5.2131 -5.2100 -5.2100 -5.2092 -5.2092 -5.2049 -5.2049 -5.2025 -5.2025 -4.9342 -4.9342 -4.9316 -4.9316 -4.9111 -4.9111 -4.9082 -4.9082 -4.8710 -4.8710 -4.8676 -4.8676 -4.8619 -4.8619 -4.8606 -4.8606 -4.8579 -4.8579 -4.8552 -4.8552 -4.8209 -4.8209 -4.8159 -4.8159 -1.1728 -1.1728 -1.0946 -1.0946 -0.7307 -0.7307 -0.7131 -0.7131 -0.3779 -0.3779 -0.2401 -0.2401 -0.1963 -0.1963 -0.0258 -0.0258 0.3657 0.3657 0.4121 0.4121 0.4847 0.4847 0.5617 0.5617 0.7647 0.7647 0.7745 0.7745 0.8370 0.8370 0.8713 0.8713 0.9785 0.9785 1.0013 1.0013 1.3200 1.3200 1.4321 1.4321 1.4768 1.4768 1.6208 1.6208 1.6705 1.6705 1.7297 1.7297 1.8005 1.8005 1.8446 1.8446 1.9818 1.9818 2.0838 2.0838 2.2443 2.2443 2.2844 2.2844 2.3380 2.3380 2.3887 2.3887 2.6531 2.6531 2.7604 2.7604 3.2190 3.2190 3.3450 3.3450 4.9618 4.9618 4.9818 4.9818 5.1599 5.1599 5.1694 5.1694 5.5456 5.5456 5.5970 5.5970 5.6186 5.6186 5.6399 5.6399 5.7680 5.7680 5.8235 5.8235 6.8860 6.8860 7.0204 7.0204 7.3050 7.3050 7.4143 7.4143 7.5942 7.5942 7.6625 7.6625 8.3477 8.3477 8.4013 8.4013 8.6778 8.6778 8.7362 8.7362 8.8469 8.8470 8.8563 8.8563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.8307 0.8307 0.4992 0.4992 0.1724 0.1724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2687-0.2656 ( 18469 PWs) bands (ev): -10.7946 -10.7946 -10.7126 -10.7126 -10.4398 -10.4398 -10.4300 -10.4300 -10.3924 -10.3924 -10.3657 -10.3657 -10.3253 -10.3253 -10.3124 -10.3124 -9.2999 -9.2999 -9.2778 -9.2778 -7.4028 -7.4028 -7.4005 -7.4005 -7.3973 -7.3973 -7.3951 -7.3951 -7.0904 -7.0904 -7.0885 -7.0885 -7.0807 -7.0807 -7.0689 -7.0689 -7.0444 -7.0444 -7.0419 -7.0419 -7.0313 -7.0313 -6.9966 -6.9966 -5.2180 -5.2180 -5.2130 -5.2130 -5.2085 -5.2085 -5.2079 -5.2079 -5.2051 -5.2051 -5.2023 -5.2023 -4.9351 -4.9351 -4.9292 -4.9292 -4.9206 -4.9206 -4.9003 -4.9003 -4.8744 -4.8744 -4.8727 -4.8727 -4.8640 -4.8640 -4.8604 -4.8604 -4.8564 -4.8564 -4.8460 -4.8460 -4.8355 -4.8355 -4.8025 -4.8025 -0.9723 -0.9723 -0.8647 -0.8647 -0.8055 -0.8055 -0.7308 -0.7308 -0.6009 -0.6009 -0.5712 -0.5712 -0.0628 -0.0628 -0.0415 -0.0415 0.4024 0.4024 0.4637 0.4637 0.5078 0.5078 0.5519 0.5519 0.6883 0.6883 0.7051 0.7051 0.8896 0.8896 0.9280 0.9280 0.9894 0.9894 1.1035 1.1035 1.1437 1.1437 1.2684 1.2684 1.4418 1.4418 1.5090 1.5090 1.6219 1.6219 1.7883 1.7883 1.9134 1.9134 1.9639 1.9639 1.9830 1.9830 2.0267 2.0267 2.1871 2.1871 2.2420 2.2420 2.4017 2.4017 2.5492 2.5492 2.7205 2.7205 2.7490 2.7490 3.1997 3.1997 3.4699 3.4699 4.9124 4.9124 4.9796 4.9796 5.1921 5.1921 5.2093 5.2093 5.5626 5.5626 5.5983 5.5983 5.6357 5.6357 5.6738 5.6738 5.7415 5.7415 5.7904 5.7904 6.9118 6.9118 7.0242 7.0242 7.2336 7.2336 7.5354 7.5354 7.6496 7.6496 7.7827 7.7827 8.2732 8.2732 8.4315 8.4315 8.5918 8.5918 8.7827 8.7827 8.8972 8.8972 8.9324 8.9324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9839 0.9839 0.8169 0.8169 0.2217 0.2217 0.0170 0.0170 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2687 0.1328 ( 18478 PWs) bands (ev): -10.8044 -10.8044 -10.7005 -10.7005 -10.4411 -10.4411 -10.4281 -10.4281 -10.3910 -10.3910 -10.3811 -10.3811 -10.3148 -10.3148 -10.3116 -10.3116 -9.3027 -9.3027 -9.2748 -9.2748 -7.4030 -7.4030 -7.3998 -7.3998 -7.3979 -7.3979 -7.3951 -7.3951 -7.0898 -7.0898 -7.0873 -7.0873 -7.0832 -7.0832 -7.0677 -7.0677 -7.0467 -7.0467 -7.0417 -7.0417 -7.0336 -7.0336 -6.9928 -6.9928 -5.2184 -5.2184 -5.2123 -5.2123 -5.2088 -5.2088 -5.2076 -5.2076 -5.2056 -5.2056 -5.2023 -5.2023 -4.9346 -4.9346 -4.9282 -4.9282 -4.9244 -4.9244 -4.8992 -4.8992 -4.8765 -4.8765 -4.8718 -4.8718 -4.8632 -4.8632 -4.8617 -4.8617 -4.8558 -4.8558 -4.8448 -4.8448 -4.8384 -4.8384 -4.7987 -4.7987 -0.9180 -0.9180 -0.8173 -0.8173 -0.7770 -0.7770 -0.7460 -0.7460 -0.6573 -0.6573 -0.5868 -0.5868 -0.1523 -0.1523 -0.0182 -0.0182 0.4307 0.4307 0.4619 0.4619 0.4835 0.4835 0.6003 0.6003 0.6709 0.6709 0.6898 0.6898 0.9157 0.9157 0.9438 0.9438 0.9883 0.9883 1.0855 1.0855 1.1465 1.1465 1.2383 1.2383 1.2921 1.2921 1.5693 1.5693 1.5931 1.5931 1.8986 1.8986 1.9481 1.9481 1.9772 1.9772 2.0135 2.0135 2.0242 2.0242 2.1193 2.1193 2.1964 2.1964 2.4035 2.4035 2.4091 2.4091 2.7374 2.7374 2.7459 2.7459 3.4148 3.4148 3.5056 3.5056 4.8871 4.8871 4.9883 4.9883 5.1883 5.1883 5.2251 5.2251 5.5652 5.5652 5.5889 5.5889 5.6037 5.6037 5.7025 5.7025 5.7543 5.7543 5.7870 5.7870 6.8648 6.8648 7.0006 7.0006 7.3150 7.3150 7.4844 7.4844 7.7692 7.7692 7.8664 7.8664 8.2163 8.2163 8.3150 8.3150 8.5575 8.5575 8.7149 8.7149 8.8599 8.8599 8.9624 8.9624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9807 0.9807 0.8987 0.8987 0.7497 0.7497 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4135-0.0000 ( 18504 PWs) bands (ev): -10.7772 -10.7772 -10.7348 -10.7348 -10.4396 -10.4396 -10.4176 -10.4176 -10.3856 -10.3856 -10.3736 -10.3736 -10.3245 -10.3245 -10.3191 -10.3191 -9.2952 -9.2952 -9.2835 -9.2835 -7.4019 -7.4019 -7.4006 -7.4006 -7.3975 -7.3975 -7.3954 -7.3954 -7.0918 -7.0918 -7.0887 -7.0887 -7.0769 -7.0769 -7.0728 -7.0728 -7.0433 -7.0433 -7.0410 -7.0410 -7.0193 -7.0193 -7.0090 -7.0090 -5.2160 -5.2160 -5.2135 -5.2135 -5.2092 -5.2092 -5.2082 -5.2082 -5.2059 -5.2059 -5.2016 -5.2016 -4.9344 -4.9344 -4.9310 -4.9310 -4.9129 -4.9129 -4.9066 -4.9066 -4.8728 -4.8728 -4.8691 -4.8691 -4.8641 -4.8641 -4.8599 -4.8599 -4.8571 -4.8571 -4.8517 -4.8517 -4.8228 -4.8228 -4.8143 -4.8143 -1.1592 -1.1592 -1.0622 -1.0622 -0.7584 -0.7584 -0.6841 -0.6841 -0.4488 -0.4488 -0.3588 -0.3588 -0.2156 -0.2156 0.0888 0.0888 0.3967 0.3967 0.4465 0.4465 0.5038 0.5038 0.5619 0.5619 0.6663 0.6663 0.7297 0.7297 0.8860 0.8860 0.9274 0.9274 0.9769 0.9769 1.1034 1.1034 1.1818 1.1818 1.4402 1.4402 1.4862 1.4862 1.4875 1.4875 1.8015 1.8015 1.8311 1.8311 1.8812 1.8812 1.8935 1.8935 1.9878 1.9878 2.0334 2.0334 2.1024 2.1024 2.1849 2.1849 2.3273 2.3273 2.5315 2.5315 2.6674 2.6674 2.8247 2.8247 3.0707 3.0707 3.3440 3.3440 4.9467 4.9467 4.9930 4.9930 5.1763 5.1763 5.1815 5.1815 5.4708 5.4708 5.6106 5.6106 5.6346 5.6346 5.6642 5.6642 5.7171 5.7171 5.7474 5.7474 6.9560 6.9560 7.0234 7.0234 7.3231 7.3231 7.4667 7.4667 7.5739 7.5739 7.8607 7.8607 8.3210 8.3210 8.4906 8.4906 8.6335 8.6335 8.6607 8.6607 8.7547 8.7547 8.8872 8.8872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6436 0.6436 0.2352 0.2352 0.0340 0.0340 0.0007 0.0007 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4135 0.3984 ( 18494 PWs) bands (ev): -10.7634 -10.7634 -10.7480 -10.7480 -10.4406 -10.4406 -10.4338 -10.4338 -10.3723 -10.3723 -10.3503 -10.3503 -10.3400 -10.3400 -10.3246 -10.3246 -9.2911 -9.2911 -9.2869 -9.2869 -7.4023 -7.4023 -7.4019 -7.4019 -7.3969 -7.3969 -7.3945 -7.3945 -7.0914 -7.0914 -7.0888 -7.0888 -7.0769 -7.0769 -7.0721 -7.0721 -7.0432 -7.0432 -7.0425 -7.0425 -7.0199 -7.0199 -7.0078 -7.0078 -5.2168 -5.2168 -5.2153 -5.2153 -5.2087 -5.2087 -5.2073 -5.2073 -5.2052 -5.2052 -5.2012 -5.2012 -4.9346 -4.9346 -4.9316 -4.9316 -4.9113 -4.9113 -4.9039 -4.9039 -4.8770 -4.8770 -4.8743 -4.8743 -4.8632 -4.8632 -4.8594 -4.8594 -4.8535 -4.8535 -4.8492 -4.8492 -4.8253 -4.8253 -4.8134 -4.8134 -1.0029 -1.0029 -0.9262 -0.9262 -0.8553 -0.8553 -0.7261 -0.7261 -0.5560 -0.5560 -0.4869 -0.4869 -0.2291 -0.2291 0.3175 0.3175 0.3604 0.3604 0.4553 0.4553 0.4782 0.4782 0.5266 0.5266 0.5515 0.5515 0.7185 0.7185 0.8376 0.8376 0.9185 0.9185 1.0769 1.0769 1.1042 1.1042 1.1568 1.1568 1.2265 1.2265 1.5185 1.5185 1.5936 1.5936 1.6063 1.6063 1.7553 1.7553 1.8950 1.8950 1.9352 1.9352 1.9983 1.9983 2.1232 2.1232 2.1399 2.1399 2.2326 2.2326 2.5894 2.5894 2.6365 2.6365 2.8109 2.8109 2.8487 2.8487 2.8883 2.8883 3.1270 3.1270 4.9409 4.9409 4.9713 4.9713 5.1865 5.1865 5.1921 5.1921 5.5574 5.5574 5.6032 5.6032 5.6535 5.6535 5.6898 5.6898 5.7164 5.7164 5.7568 5.7568 6.9117 6.9117 7.1242 7.1242 7.2230 7.2230 7.5367 7.5367 7.5554 7.5554 7.8114 7.8114 8.3731 8.3731 8.5255 8.5255 8.5955 8.5955 8.7226 8.7226 8.8685 8.8685 8.9871 8.9871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9890 0.9890 0.7564 0.7564 0.0715 0.0715 0.0053 0.0053 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4135-0.7967 ( 18472 PWs) bands (ev): -10.7887 -10.7887 -10.7141 -10.7141 -10.4389 -10.4389 -10.4362 -10.4362 -10.3922 -10.3922 -10.3704 -10.3704 -10.3255 -10.3255 -10.3080 -10.3080 -9.2986 -9.2986 -9.2786 -9.2786 -7.4028 -7.4028 -7.4008 -7.4008 -7.3976 -7.3976 -7.3944 -7.3944 -7.0912 -7.0912 -7.0871 -7.0871 -7.0815 -7.0815 -7.0684 -7.0684 -7.0456 -7.0456 -7.0416 -7.0416 -7.0300 -7.0300 -6.9970 -6.9970 -5.2179 -5.2179 -5.2130 -5.2130 -5.2091 -5.2091 -5.2080 -5.2080 -5.2054 -5.2054 -5.2011 -5.2011 -4.9355 -4.9355 -4.9282 -4.9282 -4.9213 -4.9213 -4.9000 -4.9000 -4.8757 -4.8757 -4.8709 -4.8709 -4.8641 -4.8641 -4.8609 -4.8609 -4.8567 -4.8567 -4.8465 -4.8465 -4.8340 -4.8340 -4.8030 -4.8030 -0.9516 -0.9516 -0.8133 -0.8133 -0.7947 -0.7947 -0.7181 -0.7181 -0.6557 -0.6557 -0.5415 -0.5415 -0.1566 -0.1566 0.0441 0.0441 0.3345 0.3345 0.4476 0.4476 0.5050 0.5050 0.5595 0.5595 0.6828 0.6828 0.7536 0.7536 0.8011 0.8011 0.9447 0.9447 0.9774 0.9774 1.1491 1.1491 1.1740 1.1740 1.1856 1.1856 1.3480 1.3480 1.5207 1.5207 1.6058 1.6058 1.7537 1.7537 1.9566 1.9566 1.9676 1.9676 2.0000 2.0000 2.0699 2.0699 2.2327 2.2327 2.2891 2.2891 2.3449 2.3449 2.5527 2.5527 2.7144 2.7144 2.8406 2.8406 3.1888 3.1888 3.4709 3.4709 4.9186 4.9186 4.9701 4.9701 5.1779 5.1779 5.2104 5.2104 5.5903 5.5903 5.6225 5.6225 5.6553 5.6553 5.6734 5.6734 5.7547 5.7547 5.8163 5.8163 6.8847 6.8847 6.9307 6.9307 7.2354 7.2354 7.5244 7.5244 7.5967 7.5967 7.7455 7.7455 8.2629 8.2629 8.4243 8.4243 8.5985 8.5985 8.8668 8.8668 8.9086 8.9086 8.9500 8.9500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8889 0.8889 0.4292 0.4292 0.0631 0.0631 0.0175 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.6186 ev ! total energy = -1168.17955892 Ry Harris-Foulkes estimate = -1168.17955892 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -304.60261069 Ry hartree contribution = 253.10228694 Ry xc contribution = -362.77818560 Ry ewald contribution = -753.89848704 Ry smearing contrib. (-TS) = -0.00256253 Ry convergence has been achieved in 30 iterations Writing output data file Tl3FeCl5.save init_run : 11.08s CPU 11.26s WALL ( 1 calls) electrons : 881.72s CPU 887.61s WALL ( 1 calls) Called by init_run: wfcinit : 10.41s CPU 10.50s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 744.42s CPU 749.30s WALL ( 31 calls) sum_band : 128.32s CPU 129.26s WALL ( 31 calls) v_of_rho : 0.46s CPU 0.45s WALL ( 31 calls) v_h : 0.03s CPU 0.04s WALL ( 31 calls) v_xc : 0.43s CPU 0.41s WALL ( 31 calls) newd : 8.05s CPU 8.08s WALL ( 31 calls) mix_rho : 0.38s CPU 0.39s WALL ( 31 calls) Called by c_bands: init_us_2 : 1.48s CPU 1.55s WALL ( 1134 calls) cegterg : 716.88s CPU 721.51s WALL ( 558 calls) Called by sum_band: sum_band:bec : 13.14s CPU 13.15s WALL ( 558 calls) addusdens : 3.99s CPU 4.01s WALL ( 31 calls) Called by *egterg: h_psi : 513.16s CPU 517.53s WALL ( 2011 calls) s_psi : 58.30s CPU 58.25s WALL ( 2011 calls) g_psi : 0.46s CPU 0.47s WALL ( 1435 calls) cdiaghg : 88.42s CPU 88.70s WALL ( 1975 calls) cegterg:over : 22.92s CPU 22.95s WALL ( 1435 calls) cegterg:upda : 16.42s CPU 16.46s WALL ( 1435 calls) cegterg:last : 8.40s CPU 8.38s WALL ( 558 calls) cdiaghg:chol : 4.30s CPU 4.44s WALL ( 1975 calls) cdiaghg:inve : 3.59s CPU 3.47s WALL ( 1975 calls) cdiaghg:para : 6.82s CPU 6.94s WALL ( 3950 calls) Called by h_psi: h_psi:vloc : 421.63s CPU 426.06s WALL ( 2011 calls) h_psi:vnl : 90.50s CPU 90.47s WALL ( 2011 calls) add_vuspsi : 48.58s CPU 48.51s WALL ( 2011 calls) General routines calbec : 59.95s CPU 59.96s WALL ( 2569 calls) fft : 1.12s CPU 1.11s WALL ( 955 calls) ffts : 0.18s CPU 0.22s WALL ( 248 calls) fftw : 486.55s CPU 491.46s WALL ( 1226144 calls) interpolate : 0.52s CPU 0.54s WALL ( 248 calls) Parallel routines fft_scatter : 231.28s CPU 234.33s WALL ( 1227347 calls) PWSCF : 15m 7.18s CPU 15m25.01s WALL This run was terminated on: 9:44:28 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=