Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:38:19 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Zn.rel-pbe-dn-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 35 29 8 2344 1758 263 Max 37 30 9 2351 1778 267 Sum 2543 2103 593 169001 127201 19127 bravais-lattice index = 14 lattice parameter (alat) = 10.8352 a.u. unit-cell volume = 1716.5418 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 10.835191 celldm(2)= 1.000000 celldm(3)= 1.624769 celldm(4)= 0.123361 celldm(5)= 0.123361 celldm(6)= 0.544390 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.544390 0.838832 0.000000 ) a(3) = ( 0.200433 0.108865 1.608680 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.648986 -0.080676 ) b(2) = ( 0.000000 1.192134 -0.080676 ) b(3) = ( 0.000000 0.000000 0.621628 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Sn 14.00 118.71000 Sn( 1.00) Na 9.00 22.98980 Na( 1.00) Zn 12.00 65.40900 Zn( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 56 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2072092), wk = 0.0185185 k( 3) = ( 0.0000000 0.1986889 -0.0134459), wk = 0.0185185 k( 4) = ( 0.0000000 0.1986889 0.1937633), wk = 0.0185185 k( 5) = ( 0.0000000 0.1986889 -0.2206552), wk = 0.0185185 k( 6) = ( 0.0000000 0.3973779 -0.0268919), wk = 0.0185185 k( 7) = ( 0.0000000 0.3973779 0.1803174), wk = 0.0185185 k( 8) = ( 0.0000000 0.3973779 -0.2341011), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5960668 0.0403378), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5960668 0.2475471), wk = 0.0185185 k( 11) = ( 0.1666667 -0.1081643 -0.0134459), wk = 0.0185185 k( 12) = ( 0.1666667 -0.1081643 0.1937633), wk = 0.0185185 k( 13) = ( 0.1666667 -0.1081643 -0.2206552), wk = 0.0185185 k( 14) = ( 0.1666667 0.0905246 -0.0268919), wk = 0.0185185 k( 15) = ( 0.1666667 0.0905246 0.1803174), wk = 0.0185185 k( 16) = ( 0.1666667 0.0905246 -0.2341011), wk = 0.0185185 k( 17) = ( 0.1666667 0.2892136 -0.0403378), wk = 0.0185185 k( 18) = ( 0.1666667 0.2892136 0.1668714), wk = 0.0185185 k( 19) = ( 0.1666667 0.2892136 -0.2475471), wk = 0.0185185 k( 20) = ( 0.1666667 -0.7042312 0.0268919), wk = 0.0185185 k( 21) = ( 0.1666667 -0.7042312 0.2341011), wk = 0.0185185 k( 22) = ( 0.1666667 -0.7042312 -0.1803174), wk = 0.0185185 k( 23) = ( 0.1666667 -0.5055422 0.0134459), wk = 0.0185185 k( 24) = ( 0.1666667 -0.5055422 0.2206552), wk = 0.0185185 k( 25) = ( 0.1666667 -0.5055422 -0.1937633), wk = 0.0185185 k( 26) = ( 0.1666667 -0.3068533 0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.3068533 0.2072092), wk = 0.0185185 k( 28) = ( 0.1666667 -0.3068533 -0.2072092), wk = 0.0185185 k( 29) = ( 0.3333333 -0.2163286 -0.0268919), wk = 0.0185185 k( 30) = ( 0.3333333 -0.2163286 0.1803174), wk = 0.0185185 k( 31) = ( 0.3333333 -0.2163286 -0.2341011), wk = 0.0185185 k( 32) = ( 0.3333333 -0.0176397 -0.0403378), wk = 0.0185185 k( 33) = ( 0.3333333 -0.0176397 0.1668714), wk = 0.0185185 k( 34) = ( 0.3333333 -0.0176397 -0.2475471), wk = 0.0185185 k( 35) = ( 0.3333333 0.1810493 -0.0537838), wk = 0.0185185 k( 36) = ( 0.3333333 0.1810493 0.1534255), wk = 0.0185185 k( 37) = ( 0.3333333 0.1810493 -0.2609930), wk = 0.0185185 k( 38) = ( 0.3333333 -0.8123955 0.0134459), wk = 0.0185185 k( 39) = ( 0.3333333 -0.8123955 0.2206552), wk = 0.0185185 k( 40) = ( 0.3333333 -0.8123955 -0.1937633), wk = 0.0185185 k( 41) = ( 0.3333333 -0.6137065 0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -0.6137065 0.2072092), wk = 0.0185185 k( 43) = ( 0.3333333 -0.6137065 -0.2072092), wk = 0.0185185 k( 44) = ( 0.3333333 -0.4150176 -0.0134459), wk = 0.0185185 k( 45) = ( 0.3333333 -0.4150176 0.1937633), wk = 0.0185185 k( 46) = ( 0.3333333 -0.4150176 -0.2206552), wk = 0.0185185 k( 47) = ( -0.5000000 0.3244930 0.0403378), wk = 0.0092593 k( 48) = ( -0.5000000 0.3244930 0.2475471), wk = 0.0185185 k( 49) = ( -0.5000000 0.5231819 0.0268919), wk = 0.0185185 k( 50) = ( -0.5000000 0.5231819 0.2341011), wk = 0.0185185 k( 51) = ( -0.5000000 0.5231819 -0.1803174), wk = 0.0185185 k( 52) = ( -0.5000000 0.7218709 0.0134459), wk = 0.0185185 k( 53) = ( -0.5000000 0.7218709 0.2206552), wk = 0.0185185 k( 54) = ( -0.5000000 0.7218709 -0.1937633), wk = 0.0185185 k( 55) = ( -0.5000000 -0.2715739 0.0806757), wk = 0.0092593 k( 56) = ( -0.5000000 -0.2715739 0.2878849), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 11) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0185185 k( 13) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0185185 k( 14) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 15) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 16) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0185185 k( 17) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 19) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0185185 k( 20) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0185185 k( 21) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 22) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0185185 k( 23) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 25) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0185185 k( 26) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 28) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0185185 k( 29) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0185185 k( 31) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0185185 k( 32) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0185185 k( 33) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 34) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0185185 k( 35) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 36) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 37) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0185185 k( 38) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 39) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 40) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0185185 k( 41) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 43) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0185185 k( 44) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0185185 k( 45) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 46) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0185185 k( 47) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0092593 k( 48) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0185185 k( 49) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0185185 k( 50) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 51) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0185185 k( 52) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0185185 k( 53) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 54) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0185185 k( 55) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 56) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 169001 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 127201 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.82 Mb ( 478, 112) NL pseudopotentials 0.68 Mb ( 239, 186) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2349) G-vector shells 0.02 Mb ( 2300) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.27 Mb ( 478, 448) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.64 Mb ( 186, 2, 112) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 93.95664, renormalised to 94.00000 Starting wfc are 114 randomized atomic wfcs total cpu time spent up to now is 22.9 secs per-process dynamical memory: 90.8 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 5.2 total cpu time spent up to now is 172.0 secs total energy = -1058.16222175 Ry Harris-Foulkes estimate = -1058.28583784 Ry estimated scf accuracy < 0.20694083 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 4.2 total cpu time spent up to now is 232.1 secs total energy = -1058.13535169 Ry Harris-Foulkes estimate = -1058.29280316 Ry estimated scf accuracy < 0.34806749 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 3.7 total cpu time spent up to now is 296.4 secs total energy = -1058.20802222 Ry Harris-Foulkes estimate = -1058.25301718 Ry estimated scf accuracy < 0.14375626 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 2.6 total cpu time spent up to now is 344.1 secs total energy = -1058.22918629 Ry Harris-Foulkes estimate = -1058.23082682 Ry estimated scf accuracy < 0.00427930 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-06, avg # of iterations = 3.8 total cpu time spent up to now is 398.1 secs total energy = -1058.22987863 Ry Harris-Foulkes estimate = -1058.22998060 Ry estimated scf accuracy < 0.00021334 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-07, avg # of iterations = 3.1 total cpu time spent up to now is 449.7 secs total energy = -1058.22993586 Ry Harris-Foulkes estimate = -1058.22998543 Ry estimated scf accuracy < 0.00010605 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 3.0 total cpu time spent up to now is 499.0 secs total energy = -1058.22995774 Ry Harris-Foulkes estimate = -1058.22995814 Ry estimated scf accuracy < 0.00000120 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 3.6 total cpu time spent up to now is 572.9 secs total energy = -1058.22995848 Ry Harris-Foulkes estimate = -1058.22995849 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 2.2 total cpu time spent up to now is 620.1 secs total energy = -1058.22995850 Ry Harris-Foulkes estimate = -1058.22995850 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-11, avg # of iterations = 2.0 total cpu time spent up to now is 664.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15897 PWs) bands (ev): -48.4092 -48.4092 -48.4080 -48.4080 -48.3196 -48.3196 -48.3145 -48.3145 -48.2768 -48.2768 -48.2768 -48.2768 -20.4614 -20.4614 -20.4526 -20.4526 -20.3829 -20.3829 -20.3678 -20.3678 -20.3328 -20.3328 -20.3280 -20.3280 -20.2863 -20.2863 -20.2792 -20.2792 -20.2759 -20.2759 -20.2709 -20.2709 -20.2077 -20.2077 -20.2000 -20.2000 -20.1969 -20.1969 -20.1633 -20.1633 -20.1616 -20.1616 -20.1534 -20.1534 -20.1290 -20.1290 -20.1284 -20.1284 -16.8195 -16.8195 -16.8159 -16.8159 -16.7922 -16.7922 -16.7922 -16.7922 -15.7939 -15.7939 -15.7880 -15.7880 -15.7635 -15.7635 -15.7628 -15.7628 -15.7527 -15.7527 -15.7526 -15.7526 -3.5941 -3.5941 -2.9941 -2.9941 -2.8988 -2.8988 -2.6589 -2.6589 -2.6270 -2.6270 -2.4182 -2.4182 -2.3662 -2.3662 0.5261 0.5261 3.6248 3.6248 3.7580 3.7580 4.0132 4.0132 4.1765 4.1765 4.3270 4.3270 4.4035 4.4035 5.0246 5.0246 6.4530 6.4530 6.8052 6.8052 6.8268 6.8268 7.1571 7.1571 7.6683 7.6683 7.8682 7.8682 8.0726 8.0726 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 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 0.2072 ( 15878 PWs) bands (ev): -48.4092 -48.4092 -48.4080 -48.4080 -48.3196 -48.3196 -48.3145 -48.3145 -48.2768 -48.2768 -48.2767 -48.2767 -20.4613 -20.4613 -20.4525 -20.4525 -20.3828 -20.3828 -20.3680 -20.3680 -20.3318 -20.3318 -20.3289 -20.3289 -20.2863 -20.2863 -20.2785 -20.2785 -20.2760 -20.2760 -20.2715 -20.2715 -20.2076 -20.2076 -20.2001 -20.2001 -20.1969 -20.1969 -20.1639 -20.1639 -20.1603 -20.1603 -20.1540 -20.1540 -20.1289 -20.1289 -20.1284 -20.1284 -16.8195 -16.8195 -16.8158 -16.8158 -16.7922 -16.7922 -16.7921 -16.7921 -15.7939 -15.7939 -15.7879 -15.7879 -15.7634 -15.7634 -15.7628 -15.7628 -15.7527 -15.7527 -15.7526 -15.7526 -3.5631 -3.5631 -2.9940 -2.9940 -2.8924 -2.8924 -2.6588 -2.6588 -2.6269 -2.6269 -2.5229 -2.5229 -2.3588 -2.3588 0.9064 0.9064 2.5521 2.5521 3.8639 3.8639 3.9407 3.9407 4.1017 4.1017 4.5033 4.5033 5.0866 5.0866 5.3100 5.3100 6.2027 6.2027 6.5692 6.5692 7.1195 7.1195 7.2501 7.2501 7.2664 7.2664 7.5279 7.5279 7.9032 7.9032 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 0.4204 0.4204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1987-0.0134 ( 15890 PWs) bands (ev): -48.4091 -48.4091 -48.4081 -48.4081 -48.3193 -48.3193 -48.3149 -48.3149 -48.2768 -48.2768 -48.2768 -48.2768 -20.4609 -20.4609 -20.4531 -20.4531 -20.3818 -20.3818 -20.3688 -20.3688 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1987 0.1938 ( 15894 PWs) bands (ev): -48.4091 -48.4091 -48.4081 -48.4081 -48.3193 -48.3193 -48.3149 -48.3149 -48.2768 -48.2768 -48.2768 -48.2768 -20.4609 -20.4609 -20.4531 -20.4531 -20.3818 -20.3818 -20.3689 -20.3689 -20.3325 -20.3325 -20.3298 -20.3298 -20.2853 -20.2853 -20.2796 -20.2796 -20.2750 -20.2750 -20.2714 -20.2714 -20.2088 -20.2088 -20.2017 -20.2017 -20.1923 -20.1923 -20.1654 -20.1654 -20.1596 -20.1596 -20.1548 -20.1548 -20.1291 -20.1291 -20.1284 -20.1284 -16.8195 -16.8195 -16.8158 -16.8158 -16.7923 -16.7923 -16.7921 -16.7921 -15.7939 -15.7939 -15.7879 -15.7879 -15.7635 -15.7635 -15.7628 -15.7628 -15.7527 -15.7527 -15.7526 -15.7526 -3.5390 -3.5390 -2.9938 -2.9938 -2.8866 -2.8866 -2.6589 -2.6589 -2.6273 -2.6273 -2.4257 -2.4257 -2.3310 -2.3310 0.8702 0.8702 2.6224 2.6224 3.2385 3.2385 3.5969 3.5969 3.8695 3.8695 4.0508 4.0508 5.2503 5.2503 5.6444 5.6444 6.1612 6.1612 6.5137 6.5137 6.9204 6.9204 7.4476 7.4476 7.6527 7.6527 7.8213 7.8213 8.0489 8.0489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1987-0.2207 ( 15892 PWs) bands (ev): -48.4091 -48.4091 -48.4081 -48.4081 -48.3193 -48.3193 -48.3149 -48.3149 -48.2768 -48.2768 -48.2767 -48.2767 -20.4609 -20.4609 -20.4531 -20.4531 -20.3817 -20.3817 -20.3690 -20.3690 -20.3324 -20.3324 -20.3299 -20.3299 -20.2854 -20.2854 -20.2795 -20.2795 -20.2748 -20.2748 -20.2717 -20.2717 -20.2088 -20.2088 -20.2017 -20.2017 -20.1923 -20.1923 -20.1651 -20.1651 -20.1601 -20.1601 -20.1546 -20.1546 -20.1290 -20.1290 -20.1284 -20.1284 -16.8195 -16.8195 -16.8158 -16.8158 -16.7923 -16.7923 -16.7921 -16.7921 -15.7939 -15.7939 -15.7879 -15.7879 -15.7635 -15.7635 -15.7628 -15.7628 -15.7528 -15.7528 -15.7526 -15.7526 -3.5296 -3.5296 -2.9938 -2.9938 -2.8850 -2.8850 -2.6590 -2.6590 -2.6276 -2.6276 -2.4869 -2.4869 -2.2949 -2.2949 1.0469 1.0469 2.3593 2.3593 2.9753 2.9753 3.7514 3.7514 3.9585 3.9585 4.1368 4.1368 5.4469 5.4469 5.7030 5.7030 6.1347 6.1347 6.2409 6.2409 7.1226 7.1226 7.2013 7.2013 7.6249 7.6249 7.8765 7.8765 8.0266 8.0266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3974-0.0269 ( 15888 PWs) bands (ev): -48.4089 -48.4089 -48.4083 -48.4083 -48.3184 -48.3184 -48.3158 -48.3158 -48.2768 -48.2768 -48.2768 -48.2768 -20.4596 -20.4596 -20.4546 -20.4546 -20.3790 -20.3790 -20.3714 -20.3714 -20.3346 -20.3346 -20.3307 -20.3307 -20.2838 -20.2838 -20.2803 -20.2803 -20.2740 -20.2740 -20.2712 -20.2712 -20.2092 -20.2092 -20.2046 -20.2046 -20.1840 -20.1840 -20.1690 -20.1690 -20.1596 -20.1596 -20.1555 -20.1555 -20.1294 -20.1294 -20.1282 -20.1282 -16.8194 -16.8194 -16.8159 -16.8159 -16.7925 -16.7925 -16.7923 -16.7923 -15.7937 -15.7937 -15.7879 -15.7879 -15.7635 -15.7635 -15.7629 -15.7629 -15.7529 -15.7529 -15.7527 -15.7527 -3.4927 -3.4927 -2.9935 -2.9935 -2.8758 -2.8758 -2.6589 -2.6589 -2.6271 -2.6271 -2.2927 -2.2927 -2.1808 -2.1808 0.9013 0.9013 2.0004 2.0004 2.7486 2.7486 3.2629 3.2629 3.6547 3.6547 3.7762 3.7762 4.9753 4.9753 5.3666 5.3666 5.7074 5.7074 6.4385 6.4385 7.0528 7.0528 7.8902 7.8902 8.0046 8.0046 8.4940 8.4940 8.6412 8.6412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3974 0.1803 ( 15894 PWs) bands (ev): -48.4089 -48.4089 -48.4083 -48.4083 -48.3184 -48.3184 -48.3158 -48.3158 -48.2768 -48.2768 -48.2768 -48.2768 -20.4596 -20.4596 -20.4546 -20.4546 -20.3790 -20.3790 -20.3714 -20.3714 -20.3338 -20.3338 -20.3315 -20.3315 -20.2838 -20.2838 -20.2801 -20.2801 -20.2742 -20.2742 -20.2713 -20.2713 -20.2092 -20.2092 -20.2046 -20.2046 -20.1840 -20.1840 -20.1692 -20.1692 -20.1588 -20.1588 -20.1563 -20.1563 -20.1292 -20.1292 -20.1284 -20.1284 -16.8195 -16.8195 -16.8158 -16.8158 -16.7925 -16.7925 -16.7923 -16.7923 -15.7938 -15.7938 -15.7878 -15.7878 -15.7635 -15.7635 -15.7629 -15.7629 -15.7528 -15.7528 -15.7527 -15.7527 -3.4852 -3.4852 -2.9934 -2.9934 -2.8739 -2.8739 -2.6589 -2.6589 -2.6271 -2.6271 -2.2765 -2.2765 -2.2207 -2.2207 0.9223 0.9223 1.9998 1.9998 2.8702 2.8702 3.2461 3.2461 3.5725 3.5725 3.7912 3.7912 4.8350 4.8350 5.1639 5.1639 6.2558 6.2558 6.3931 6.3931 7.0244 7.0244 7.6608 7.6608 7.9277 7.9277 8.1857 8.1857 8.7496 8.7496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3974-0.2341 ( 15895 PWs) bands (ev): -48.4089 -48.4089 -48.4083 -48.4083 -48.3184 -48.3184 -48.3158 -48.3158 -48.2769 -48.2769 -48.2768 -48.2768 -20.4596 -20.4596 -20.4546 -20.4546 -20.3789 -20.3789 -20.3715 -20.3715 -20.3336 -20.3336 -20.3317 -20.3317 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5961 0.0403 ( 15894 PWs) bands (ev): -48.4088 -48.4088 -48.4084 -48.4084 -48.3171 -48.3171 -48.3170 -48.3170 -48.2768 -48.2768 -48.2768 -48.2768 -20.4585 -20.4585 -20.4557 -20.4557 -20.3752 -20.3752 -20.3751 -20.3751 -20.3352 -20.3352 -20.3316 -20.3316 -20.2834 -20.2834 -20.2797 -20.2797 -20.2740 -20.2740 -20.2713 -20.2713 -20.2079 -20.2079 -20.2072 -20.2072 -20.1756 -20.1756 -20.1756 -20.1756 -20.1592 -20.1592 -20.1563 -20.1563 -20.1294 -20.1294 -20.1282 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5961 0.2475 ( 15880 PWs) bands (ev): -48.4088 -48.4088 -48.4084 -48.4084 -48.3171 -48.3171 -48.3170 -48.3170 -48.2769 -48.2769 -48.2768 -48.2768 -20.4585 -20.4585 -20.4557 -20.4557 -20.3752 -20.3752 -20.3751 -20.3751 -20.3343 -20.3343 -20.3324 -20.3324 -20.2834 -20.2834 -20.2796 -20.2796 -20.2740 -20.2740 -20.2713 -20.2713 -20.2079 -20.2079 -20.2072 -20.2072 -20.1758 -20.1758 -20.1754 -20.1754 -20.1585 -20.1585 -20.1569 -20.1569 -20.1292 -20.1292 -20.1284 -20.1284 -16.8195 -16.8195 -16.8158 -16.8158 -16.7925 -16.7925 -16.7924 -16.7924 -15.7938 -15.7938 -15.7878 -15.7878 -15.7636 -15.7636 -15.7630 -15.7630 -15.7528 -15.7528 -15.7528 -15.7528 -3.4565 -3.4565 -2.9932 -2.9932 -2.8670 -2.8670 -2.6589 -2.6589 -2.6268 -2.6268 -2.2287 -2.2287 -2.1307 -2.1307 1.0157 1.0157 1.6830 1.6830 2.4714 2.4714 3.2716 3.2716 3.4912 3.4912 3.7789 3.7789 4.5195 4.5195 5.1281 5.1281 5.9221 5.9221 6.2593 6.2593 6.9587 6.9587 7.5138 7.5138 7.9874 7.9874 9.0005 9.0006 9.4521 9.4522 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 0.1805 0.1805 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.1082-0.0134 ( 15890 PWs) bands (ev): -48.4091 -48.4091 -48.4081 -48.4081 -48.3193 -48.3193 -48.3149 -48.3149 -48.2768 -48.2768 -48.2768 -48.2768 -20.4609 -20.4609 -20.4531 -20.4531 -20.3818 -20.3818 -20.3688 -20.3688 -20.3334 -20.3334 -20.3289 -20.3289 -20.2853 -20.2853 -20.2801 -20.2801 -20.2749 -20.2749 -20.2710 -20.2710 -20.2088 -20.2088 -20.2017 -20.2017 -20.1923 -20.1923 -20.1650 -20.1650 -20.1606 -20.1606 -20.1541 -20.1541 -20.1291 -20.1291 -20.1283 -20.1283 -16.8195 -16.8195 -16.8159 -16.8159 -16.7923 -16.7923 -16.7921 -16.7921 -15.7939 -15.7939 -15.7879 -15.7879 -15.7635 -15.7635 -15.7628 -15.7628 -15.7527 -15.7527 -15.7526 -15.7526 -3.5587 -3.5587 -2.9939 -2.9939 -2.8912 -2.8912 -2.6589 -2.6589 -2.6273 -2.6273 -2.3964 -2.3964 -2.2943 -2.2943 0.6374 0.6374 2.9421 2.9421 3.2870 3.2870 3.6888 3.6888 3.8751 3.8751 4.0359 4.0359 5.1318 5.1318 5.4634 5.4634 6.1065 6.1065 6.6064 6.6064 6.9972 6.9972 7.2823 7.2823 7.4279 7.4279 7.7973 7.7973 8.1174 8.1174 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.1082 0.1938 ( 15894 PWs) bands (ev): -48.4091 -48.4091 -48.4081 -48.4081 -48.3193 -48.3193 -48.3149 -48.3149 -48.2768 -48.2768 -48.2768 -48.2768 -20.4609 -20.4609 -20.4531 -20.4531 -20.3818 -20.3818 -20.3689 -20.3689 -20.3325 -20.3325 -20.3298 -20.3298 -20.2853 -20.2853 -20.2796 -20.2796 -20.2750 -20.2750 -20.2714 -20.2714 -20.2088 -20.2088 -20.2017 -20.2017 -20.1923 -20.1923 -20.1654 -20.1654 -20.1596 -20.1596 -20.1548 -20.1548 -20.1291 -20.1291 -20.1284 -20.1284 -16.8195 -16.8195 -16.8158 -16.8158 -16.7923 -16.7923 -16.7921 -16.7921 -15.7939 -15.7939 -15.7879 -15.7879 -15.7635 -15.7635 -15.7628 -15.7628 -15.7527 -15.7527 -15.7526 -15.7526 -3.5390 -3.5390 -2.9938 -2.9938 -2.8866 -2.8866 -2.6589 -2.6589 -2.6273 -2.6273 -2.4257 -2.4257 -2.3310 -2.3310 0.8702 0.8702 2.6224 2.6224 3.2385 3.2385 3.5969 3.5969 3.8695 3.8695 4.0508 4.0508 5.2503 5.2503 5.6444 5.6444 6.1612 6.1612 6.5137 6.5137 6.9204 6.9204 7.4476 7.4476 7.6527 7.6527 7.8213 7.8213 8.0489 8.0489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.1082-0.2207 ( 15892 PWs) bands (ev): -48.4091 -48.4091 -48.4081 -48.4081 -48.3193 -48.3193 -48.3149 -48.3149 -48.2768 -48.2768 -48.2767 -48.2767 -20.4609 -20.4609 -20.4531 -20.4531 -20.3817 -20.3817 -20.3690 -20.3690 -20.3324 -20.3324 -20.3299 -20.3299 -20.2854 -20.2854 -20.2795 -20.2795 -20.2748 -20.2748 -20.2717 -20.2717 -20.2088 -20.2088 -20.2017 -20.2017 -20.1923 -20.1923 -20.1651 -20.1651 -20.1601 -20.1601 -20.1546 -20.1546 -20.1290 -20.1290 -20.1284 -20.1284 -16.8195 -16.8195 -16.8158 -16.8158 -16.7923 -16.7923 -16.7921 -16.7921 -15.7939 -15.7939 -15.7879 -15.7879 -15.7635 -15.7635 -15.7628 -15.7628 -15.7528 -15.7528 -15.7526 -15.7526 -3.5296 -3.5296 -2.9938 -2.9938 -2.8850 -2.8850 -2.6590 -2.6590 -2.6276 -2.6276 -2.4869 -2.4869 -2.2949 -2.2949 1.0469 1.0469 2.3593 2.3593 2.9753 2.9753 3.7514 3.7514 3.9585 3.9585 4.1368 4.1368 5.4469 5.4469 5.7030 5.7030 6.1347 6.1347 6.2409 6.2409 7.1226 7.1226 7.2013 7.2013 7.6249 7.6249 7.8765 7.8765 8.0266 8.0266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.0905-0.0269 ( 15895 PWs) bands (ev): -48.4091 -48.4091 -48.4081 -48.4081 -48.3196 -48.3196 -48.3146 -48.3146 -48.2768 -48.2768 -48.2768 -48.2768 -20.4609 -20.4609 -20.4531 -20.4531 -20.3828 -20.3828 -20.3677 -20.3677 -20.3334 -20.3334 -20.3289 -20.3289 -20.2860 -20.2860 -20.2794 -20.2794 -20.2751 -20.2751 -20.2711 -20.2711 -20.2074 -20.2074 -20.1999 -20.1999 -20.1967 -20.1967 -20.1653 -20.1653 -20.1597 -20.1597 -20.1536 -20.1536 -20.1291 -20.1291 -20.1282 -20.1282 -16.8195 -16.8195 -16.8159 -16.8159 -16.7924 -16.7924 -16.7921 -16.7921 -15.7939 -15.7939 -15.7880 -15.7880 -15.7635 -15.7635 -15.7628 -15.7628 -15.7528 -15.7528 -15.7526 -15.7526 -3.5577 -3.5577 -2.9938 -2.9938 -2.8910 -2.8910 -2.6583 -2.6583 -2.6274 -2.6274 -2.4482 -2.4482 -2.2677 -2.2677 0.6348 0.6348 2.8597 2.8597 3.0941 3.0941 3.6927 3.6927 3.8344 3.8344 4.4338 4.4338 5.3349 5.3349 5.8983 5.8983 6.2066 6.2066 6.5753 6.5753 6.7832 6.7832 6.7975 6.7975 7.6670 7.6670 7.7482 7.7482 7.8198 7.8198 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 0.9917 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.0905 0.1803 ( 15899 PWs) bands (ev): -48.4091 -48.4091 -48.4081 -48.4081 -48.3196 -48.3196 -48.3146 -48.3146 -48.2768 -48.2768 -48.2768 -48.2768 -20.4609 -20.4609 -20.4531 -20.4531 -20.3827 -20.3827 -20.3678 -20.3678 -20.3325 -20.3325 -20.3297 -20.3297 -20.2859 -20.2859 -20.2791 -20.2791 -20.2753 -20.2753 -20.2712 -20.2712 -20.2073 -20.2073 -20.1999 -20.1999 -20.1968 -20.1968 -20.1655 -20.1655 -20.1591 -20.1591 -20.1541 -20.1541 -20.1291 -20.1291 -20.1282 -20.1282 -16.8195 -16.8195 -16.8158 -16.8158 -16.7923 -16.7923 -16.7922 -16.7922 -15.7939 -15.7939 -15.7879 -15.7879 -15.7634 -15.7634 -15.7628 -15.7628 -15.7528 -15.7528 -15.7527 -15.7527 -3.5461 -3.5461 -2.9937 -2.9937 -2.8872 -2.8872 -2.6582 -2.6582 -2.6272 -2.6272 -2.4132 -2.4132 -2.3469 -2.3469 0.7417 0.7417 2.6606 2.6606 3.3529 3.3529 3.5828 3.5828 3.8880 3.8880 4.2761 4.2761 5.3289 5.3289 5.8162 5.8162 5.8861 5.8861 6.6841 6.6841 6.9389 6.9389 7.0455 7.0455 7.4863 7.4863 7.5139 7.5139 8.6059 8.6059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.0905-0.2341 ( 15892 PWs) bands (ev): -48.4091 -48.4091 -48.4081 -48.4081 -48.3196 -48.3196 -48.3146 -48.3146 -48.2768 -48.2768 -48.2767 -48.2767 -20.4609 -20.4609 -20.4531 -20.4531 -20.3826 -20.3826 -20.3679 -20.3679 -20.3323 -20.3323 -20.3299 -20.3299 -20.2860 -20.2860 -20.2787 -20.2787 -20.2750 -20.2750 -20.2719 -20.2719 -20.2073 -20.2073 -20.1999 -20.1999 -20.1967 -20.1967 -20.1649 -20.1649 -20.1600 -20.1600 -20.1537 -20.1537 -20.1291 -20.1291 -20.1283 -20.1283 -16.8195 -16.8195 -16.8158 -16.8158 -16.7924 -16.7924 -16.7921 -16.7921 -15.7939 -15.7939 -15.7879 -15.7879 -15.7634 -15.7634 -15.7628 -15.7628 -15.7528 -15.7528 -15.7526 -15.7526 -3.5273 -3.5273 -2.9937 -2.9937 -2.8838 -2.8838 -2.6583 -2.6583 -2.6278 -2.6278 -2.5257 -2.5257 -2.2851 -2.2851 1.0698 1.0698 2.1870 2.1870 2.9928 2.9928 3.7492 3.7492 3.9665 3.9665 4.4884 4.4884 5.3441 5.3441 5.8518 5.8518 6.2256 6.2256 6.5998 6.5998 6.9330 6.9330 7.0064 7.0064 7.6761 7.6761 7.6980 7.6980 7.8973 7.8973 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 0.6834 0.6834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2892-0.0403 ( 15895 PWs) bands (ev): -48.4090 -48.4090 -48.4082 -48.4082 -48.3192 -48.3192 -48.3149 -48.3149 -48.2768 -48.2768 -48.2768 -48.2768 -20.4600 -20.4600 -20.4541 -20.4541 -20.3816 -20.3816 -20.3685 -20.3685 -20.3343 -20.3343 -20.3302 -20.3302 -20.2849 -20.2849 -20.2799 -20.2799 -20.2741 -20.2741 -20.2713 -20.2713 -20.2081 -20.2081 -20.2020 -20.2020 -20.1915 -20.1915 -20.1672 -20.1672 -20.1590 -20.1590 -20.1544 -20.1544 -20.1293 -20.1293 -20.1281 -20.1281 -16.8195 -16.8195 -16.8158 -16.8158 -16.7925 -16.7925 -16.7922 -16.7922 -15.7938 -15.7938 -15.7879 -15.7879 -15.7635 -15.7635 -15.7628 -15.7628 -15.7529 -15.7529 -15.7527 -15.7527 -3.5069 -3.5069 -2.9935 -2.9935 -2.8787 -2.8787 -2.6581 -2.6581 -2.6274 -2.6274 -2.3933 -2.3933 -2.1815 -2.1815 0.8171 0.8171 2.3994 2.3994 2.5765 2.5765 3.3269 3.3269 3.4920 3.4920 3.9253 3.9253 5.6556 5.6556 5.9936 5.9936 6.1933 6.1933 6.4655 6.4655 6.7214 6.7214 7.3895 7.3895 7.5257 7.5257 8.0235 8.0235 8.4322 8.4322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2892 0.1669 ( 15916 PWs) bands (ev): -48.4090 -48.4090 -48.4082 -48.4082 -48.3192 -48.3192 -48.3149 -48.3149 -48.2769 -48.2769 -48.2768 -48.2768 -20.4600 -20.4600 -20.4541 -20.4541 -20.3816 -20.3816 -20.3686 -20.3686 -20.3335 -20.3335 -20.3310 -20.3310 -20.2849 -20.2849 -20.2799 -20.2799 -20.2745 -20.2745 -20.2710 -20.2710 -20.2081 -20.2081 -20.2021 -20.2021 -20.1916 -20.1916 -20.1672 -20.1672 -20.1587 -20.1587 -20.1547 -20.1547 -20.1292 -20.1292 -20.1282 -20.1282 -16.8195 -16.8195 -16.8158 -16.8158 -16.7925 -16.7925 -16.7923 -16.7923 -15.7939 -15.7939 -15.7879 -15.7879 -15.7635 -15.7635 -15.7629 -15.7629 -15.7529 -15.7529 -15.7527 -15.7527 -3.5060 -3.5060 -2.9934 -2.9934 -2.8777 -2.8777 -2.6579 -2.6579 -2.6273 -2.6273 -2.3270 -2.3270 -2.2543 -2.2543 0.7453 0.7453 2.2483 2.2483 3.2230 3.2230 3.3188 3.3188 3.4995 3.4995 3.6984 3.6984 5.1255 5.1255 5.9483 5.9483 6.0800 6.0800 6.7590 6.7590 7.0377 7.0377 7.1619 7.1619 7.5503 7.5503 7.9444 7.9444 8.5703 8.5703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2892-0.2475 ( 15922 PWs) bands (ev): -48.4090 -48.4090 -48.4082 -48.4082 -48.3193 -48.3193 -48.3149 -48.3149 -48.2769 -48.2769 -48.2768 -48.2768 -20.4600 -20.4600 -20.4542 -20.4542 -20.3816 -20.3816 -20.3687 -20.3687 -20.3333 -20.3333 -20.3312 -20.3312 -20.2849 -20.2849 -20.2795 -20.2795 -20.2742 -20.2742 -20.2716 -20.2716 -20.2081 -20.2081 -20.2021 -20.2021 -20.1916 -20.1916 -20.1668 -20.1668 -20.1595 -20.1595 -20.1543 -20.1543 -20.1292 -20.1292 -20.1283 -20.1283 -16.8195 -16.8195 -16.8158 -16.8158 -16.7925 -16.7925 -16.7923 -16.7923 -15.7939 -15.7939 -15.7879 -15.7879 -15.7635 -15.7635 -15.7629 -15.7629 -15.7529 -15.7529 -15.7528 -15.7528 -3.4886 -3.4886 -2.9934 -2.9934 -2.8739 -2.8739 -2.6581 -2.6581 -2.6275 -2.6275 -2.4302 -2.4302 -2.2042 -2.2042 1.0698 1.0698 2.0812 2.0812 2.6323 2.6323 3.1699 3.1699 3.7117 3.7117 3.9715 3.9715 5.2445 5.2445 5.6502 5.6502 6.5676 6.5676 6.7161 6.7161 6.8280 6.8280 7.3393 7.3393 7.7138 7.7138 8.0901 8.0901 8.6426 8.6426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.7042 0.0269 ( 15881 PWs) bands (ev): -48.4088 -48.4088 -48.4084 -48.4084 -48.3183 -48.3183 -48.3158 -48.3158 -48.2768 -48.2768 -48.2768 -48.2768 -20.4586 -20.4586 -20.4557 -20.4557 -20.3788 -20.3788 -20.3712 -20.3712 -20.3353 -20.3353 -20.3314 -20.3314 -20.2830 -20.2830 -20.2802 -20.2802 -20.2747 -20.2747 -20.2706 -20.2706 -20.2084 -20.2084 -20.2052 -20.2052 -20.1829 -20.1829 -20.1707 -20.1707 -20.1588 -20.1588 -20.1557 -20.1557 -20.1294 -20.1294 -20.1281 -20.1281 -16.8194 -16.8194 -16.8158 -16.8158 -16.7926 -16.7926 -16.7923 -16.7923 -15.7937 -15.7937 -15.7878 -15.7878 -15.7635 -15.7635 -15.7629 -15.7629 -15.7529 -15.7529 -15.7528 -15.7528 -3.4619 -3.4619 -2.9932 -2.9932 -2.8677 -2.8677 -2.6584 -2.6584 -2.6271 -2.6271 -2.2619 -2.2619 -2.1165 -2.1165 1.0338 1.0338 1.8514 1.8514 2.5944 2.5944 2.8426 2.8426 3.1803 3.1803 3.4866 3.4866 4.8325 4.8325 5.8407 5.8407 6.3311 6.3311 6.5442 6.5442 7.2118 7.2118 7.9337 7.9337 8.2127 8.2127 8.4775 8.4775 8.8857 8.8857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.7042 0.2341 ( 15898 PWs) bands (ev): -48.4088 -48.4088 -48.4084 -48.4084 -48.3183 -48.3183 -48.3159 -48.3159 -48.2769 -48.2769 -48.2768 -48.2768 -20.4586 -20.4586 -20.4557 -20.4557 -20.3789 -20.3789 -20.3713 -20.3713 -20.3346 -20.3346 -20.3322 -20.3322 -20.2831 -20.2831 -20.2801 -20.2801 -20.2750 -20.2750 -20.2704 -20.2704 -20.2084 -20.2084 -20.2053 -20.2053 -20.1830 -20.1830 -20.1706 -20.1706 -20.1586 -20.1586 -20.1561 -20.1561 -20.1293 -20.1293 -20.1282 -20.1282 -16.8195 -16.8195 -16.8158 -16.8158 -16.7926 -16.7926 -16.7924 -16.7924 -15.7938 -15.7938 -15.7878 -15.7878 -15.7635 -15.7635 -15.7630 -15.7630 -15.7529 -15.7529 -15.7528 -15.7528 -3.4627 -3.4627 -2.9931 -2.9931 -2.8677 -2.8677 -2.6583 -2.6583 -2.6271 -2.6271 -2.2245 -2.2245 -2.1452 -2.1452 0.8846 0.8846 1.8603 1.8603 2.6070 2.6070 2.9095 2.9095 3.4514 3.4514 3.6509 3.6509 4.8449 4.8449 5.5658 5.5658 6.1050 6.1050 6.3505 6.3505 7.0373 7.0373 7.4063 7.4063 8.4456 8.4456 8.5027 8.5027 8.9484 8.9484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.7042-0.1803 ( 15909 PWs) bands (ev): -48.4088 -48.4088 -48.4084 -48.4084 -48.3183 -48.3183 -48.3159 -48.3159 -48.2769 -48.2769 -48.2768 -48.2768 -20.4586 -20.4586 -20.4557 -20.4557 -20.3788 -20.3788 -20.3714 -20.3714 -20.3345 -20.3345 -20.3323 -20.3323 -20.2830 -20.2830 -20.2801 -20.2801 -20.2749 -20.2749 -20.2706 -20.2706 -20.2084 -20.2084 -20.2052 -20.2052 -20.1830 -20.1830 -20.1705 -20.1705 -20.1590 -20.1590 -20.1558 -20.1558 -20.1293 -20.1293 -20.1283 -20.1283 -16.8195 -16.8195 -16.8158 -16.8158 -16.7926 -16.7926 -16.7924 -16.7924 -15.7938 -15.7938 -15.7879 -15.7879 -15.7636 -15.7636 -15.7630 -15.7630 -15.7529 -15.7529 -15.7528 -15.7528 -3.4551 -3.4551 -2.9931 -2.9931 -2.8660 -2.8660 -2.6584 -2.6584 -2.6271 -2.6271 -2.2769 -2.2769 -2.1189 -2.1189 1.0241 1.0241 1.8510 1.8510 2.5918 2.5918 2.8141 2.8141 3.1579 3.1579 3.7997 3.7997 5.0101 5.0101 5.4219 5.4219 6.0023 6.0023 6.4634 6.4634 6.8975 6.8975 8.1308 8.1308 8.4028 8.4028 8.6339 8.6339 9.1125 9.1126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5055 0.0134 ( 15873 PWs) bands (ev): -48.4088 -48.4088 -48.4084 -48.4084 -48.3171 -48.3171 -48.3170 -48.3170 -48.2768 -48.2768 -48.2768 -48.2768 -20.4585 -20.4585 -20.4557 -20.4557 -20.3752 -20.3752 -20.3750 -20.3750 -20.3353 -20.3353 -20.3314 -20.3314 -20.2827 -20.2827 -20.2799 -20.2799 -20.2754 -20.2754 -20.2704 -20.2704 -20.2083 -20.2083 -20.2066 -20.2066 -20.1772 -20.1772 -20.1739 -20.1739 -20.1595 -20.1595 -20.1560 -20.1560 -20.1294 -20.1294 -20.1282 -20.1282 -16.8194 -16.8194 -16.8158 -16.8158 -16.7926 -16.7926 -16.7923 -16.7923 -15.7937 -15.7937 -15.7878 -15.7878 -15.7636 -15.7636 -15.7630 -15.7630 -15.7529 -15.7529 -15.7527 -15.7527 -3.4631 -3.4631 -2.9933 -2.9933 -2.8686 -2.8686 -2.6590 -2.6590 -2.6272 -2.6272 -2.1908 -2.1908 -2.1546 -2.1546 1.0383 1.0383 1.8042 1.8042 2.5241 2.5241 3.0653 3.0653 3.2062 3.2062 3.4750 3.4750 4.5963 4.5963 5.7435 5.7435 6.2574 6.2574 6.5450 6.5450 7.3053 7.3053 7.6407 7.6407 7.8994 7.8994 8.2580 8.2580 8.7403 8.7403 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 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 k = 0.1667-0.5055 0.2207 ( 15876 PWs) bands (ev): -48.4088 -48.4088 -48.4084 -48.4084 -48.3171 -48.3171 -48.3170 -48.3170 -48.2769 -48.2769 -48.2768 -48.2768 -20.4585 -20.4585 -20.4557 -20.4557 -20.3752 -20.3752 -20.3751 -20.3751 -20.3345 -20.3345 -20.3323 -20.3323 -20.2827 -20.2827 -20.2799 -20.2799 -20.2753 -20.2753 -20.2704 -20.2704 -20.2084 -20.2084 -20.2066 -20.2066 -20.1772 -20.1772 -20.1739 -20.1739 -20.1590 -20.1590 -20.1566 -20.1566 -20.1293 -20.1293 -20.1283 -20.1283 -16.8194 -16.8194 -16.8158 -16.8158 -16.7926 -16.7926 -16.7923 -16.7923 -15.7938 -15.7938 -15.7878 -15.7878 -15.7635 -15.7635 -15.7630 -15.7630 -15.7529 -15.7529 -15.7527 -15.7527 -3.4564 -3.4564 -2.9933 -2.9933 -2.8670 -2.8670 -2.6589 -2.6589 -2.6273 -2.6273 -2.2312 -2.2312 -2.1311 -2.1311 1.0788 1.0788 1.8571 1.8571 2.2270 2.2270 2.9975 2.9975 3.4032 3.4032 3.7205 3.7205 4.8899 4.8899 5.5979 5.5979 5.9653 5.9653 6.4423 6.4423 7.0370 7.0370 7.1836 7.1836 7.8510 7.8510 8.4701 8.4701 8.6637 8.6637 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5055-0.1938 ( 15899 PWs) bands (ev): -48.4088 -48.4088 -48.4084 -48.4084 -48.3171 -48.3171 -48.3170 -48.3170 -48.2769 -48.2769 -48.2768 -48.2768 -20.4585 -20.4585 -20.4557 -20.4557 -20.3753 -20.3753 -20.3751 -20.3751 -20.3345 -20.3345 -20.3323 -20.3323 -20.2827 -20.2827 -20.2800 -20.2800 -20.2753 -20.2753 -20.2704 -20.2704 -20.2084 -20.2084 -20.2067 -20.2067 -20.1772 -20.1772 -20.1740 -20.1740 -20.1590 -20.1590 -20.1566 -20.1566 -20.1293 -20.1293 -20.1284 -20.1284 -16.8195 -16.8195 -16.8158 -16.8158 -16.7926 -16.7926 -16.7923 -16.7923 -15.7938 -15.7938 -15.7878 -15.7878 -15.7636 -15.7636 -15.7630 -15.7630 -15.7529 -15.7529 -15.7527 -15.7527 -3.4568 -3.4568 -2.9933 -2.9933 -2.8671 -2.8671 -2.6589 -2.6589 -2.6272 -2.6272 -2.2275 -2.2275 -2.1332 -2.1332 1.0414 1.0414 1.8077 1.8077 2.5466 2.5466 2.8639 2.8639 3.1625 3.1625 3.8325 3.8325 5.0000 5.0000 5.5025 5.5025 5.9687 5.9687 6.3526 6.3526 6.7428 6.7428 7.4960 7.4960 8.1213 8.1213 8.5442 8.5442 8.8548 8.8548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.3069 0.0000 ( 15877 PWs) bands (ev): -48.4090 -48.4090 -48.4082 -48.4082 -48.3184 -48.3184 -48.3158 -48.3158 -48.2768 -48.2768 -48.2768 -48.2768 -20.4599 -20.4599 -20.4541 -20.4541 -20.3790 -20.3790 -20.3715 -20.3715 -20.3343 -20.3343 -20.3303 -20.3303 -20.2837 -20.2837 -20.2804 -20.2804 -20.2747 -20.2747 -20.2708 -20.2708 -20.2097 -20.2097 -20.2042 -20.2042 -20.1846 -20.1846 -20.1679 -20.1679 -20.1604 -20.1604 -20.1553 -20.1553 -20.1293 -20.1293 -20.1282 -20.1282 -16.8194 -16.8194 -16.8159 -16.8159 -16.7924 -16.7924 -16.7922 -16.7922 -15.7938 -15.7938 -15.7879 -15.7879 -15.7635 -15.7635 -15.7629 -15.7629 -15.7528 -15.7528 -15.7526 -15.7526 -3.5093 -3.5093 -2.9937 -2.9937 -2.8800 -2.8800 -2.6592 -2.6592 -2.6274 -2.6274 -2.2799 -2.2799 -2.2373 -2.2373 0.8250 0.8250 2.2829 2.2829 2.8131 2.8131 3.4942 3.4942 3.5320 3.5320 3.7543 3.7543 4.9977 4.9977 5.8061 5.8061 5.8836 5.8836 6.2069 6.2069 6.8890 6.8890 7.4033 7.4033 7.5265 7.5265 8.4790 8.4790 8.6103 8.6103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.3069 0.2072 ( 15874 PWs) bands (ev): -48.4090 -48.4090 -48.4082 -48.4082 -48.3184 -48.3184 -48.3158 -48.3158 -48.2768 -48.2768 -48.2767 -48.2767 -20.4599 -20.4599 -20.4542 -20.4542 -20.3790 -20.3790 -20.3716 -20.3716 -20.3334 -20.3334 -20.3311 -20.3311 -20.2837 -20.2837 -20.2801 -20.2801 -20.2747 -20.2747 -20.2711 -20.2711 -20.2097 -20.2097 -20.2041 -20.2041 -20.1846 -20.1846 -20.1681 -20.1681 -20.1596 -20.1596 -20.1559 -20.1559 -20.1291 -20.1291 -20.1284 -20.1284 -16.8195 -16.8195 -16.8158 -16.8158 -16.7925 -16.7925 -16.7922 -16.7922 -15.7938 -15.7938 -15.7878 -15.7878 -15.7635 -15.7635 -15.7629 -15.7629 -15.7528 -15.7528 -15.7526 -15.7526 -3.4925 -3.4925 -2.9936 -2.9936 -2.8763 -2.8763 -2.6593 -2.6593 -2.6276 -2.6276 -2.3432 -2.3432 -2.2280 -2.2280 1.0596 1.0596 2.2293 2.2293 2.5451 2.5451 3.2858 3.2858 3.4906 3.4906 3.9659 3.9659 5.3423 5.3423 5.5679 5.5679 5.9492 5.9492 6.4734 6.4734 6.9174 6.9174 7.1490 7.1490 7.5950 7.5950 8.1170 8.1170 8.7378 8.7378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.3069-0.2072 ( 15874 PWs) bands (ev): -48.4090 -48.4090 -48.4082 -48.4082 -48.3184 -48.3184 -48.3158 -48.3158 -48.2768 -48.2768 -48.2767 -48.2767 -20.4599 -20.4599 -20.4542 -20.4542 -20.3790 -20.3790 -20.3716 -20.3716 -20.3334 -20.3334 -20.3311 -20.3311 -20.2837 -20.2837 -20.2801 -20.2801 -20.2747 -20.2747 -20.2711 -20.2711 -20.2097 -20.2097 -20.2041 -20.2041 -20.1846 -20.1846 -20.1681 -20.1681 -20.1596 -20.1596 -20.1559 -20.1559 -20.1291 -20.1291 -20.1284 -20.1284 -16.8195 -16.8195 -16.8158 -16.8158 -16.7925 -16.7925 -16.7922 -16.7922 -15.7938 -15.7938 -15.7878 -15.7878 -15.7635 -15.7635 -15.7629 -15.7629 -15.7528 -15.7528 -15.7526 -15.7526 -3.4925 -3.4925 -2.9936 -2.9936 -2.8763 -2.8763 -2.6593 -2.6593 -2.6276 -2.6276 -2.3432 -2.3432 -2.2280 -2.2280 1.0596 1.0596 2.2293 2.2293 2.5451 2.5451 3.2858 3.2858 3.4906 3.4906 3.9659 3.9659 5.3423 5.3423 5.5679 5.5679 5.9492 5.9492 6.4734 6.4734 6.9174 6.9174 7.1490 7.1490 7.5950 7.5950 8.1170 8.1170 8.7378 8.7378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2163-0.0269 ( 15888 PWs) bands (ev): -48.4089 -48.4089 -48.4083 -48.4083 -48.3184 -48.3184 -48.3158 -48.3158 -48.2768 -48.2768 -48.2768 -48.2768 -20.4596 -20.4596 -20.4546 -20.4546 -20.3790 -20.3790 -20.3714 -20.3714 -20.3346 -20.3346 -20.3307 -20.3307 -20.2838 -20.2838 -20.2803 -20.2803 -20.2740 -20.2740 -20.2712 -20.2712 -20.2092 -20.2092 -20.2046 -20.2046 -20.1840 -20.1840 -20.1690 -20.1690 -20.1596 -20.1596 -20.1555 -20.1555 -20.1294 -20.1294 -20.1282 -20.1282 -16.8194 -16.8194 -16.8159 -16.8159 -16.7925 -16.7925 -16.7923 -16.7923 -15.7937 -15.7937 -15.7879 -15.7879 -15.7635 -15.7635 -15.7629 -15.7629 -15.7529 -15.7529 -15.7527 -15.7527 -3.4927 -3.4927 -2.9935 -2.9935 -2.8758 -2.8758 -2.6589 -2.6589 -2.6271 -2.6271 -2.2927 -2.2927 -2.1808 -2.1808 0.9013 0.9013 2.0004 2.0004 2.7486 2.7486 3.2629 3.2629 3.6547 3.6547 3.7762 3.7762 4.9753 4.9753 5.3666 5.3666 5.7074 5.7074 6.4385 6.4385 7.0528 7.0528 7.8902 7.8902 8.0046 8.0046 8.4940 8.4940 8.6413 8.6413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2163 0.1803 ( 15894 PWs) bands (ev): -48.4089 -48.4089 -48.4083 -48.4083 -48.3184 -48.3184 -48.3158 -48.3158 -48.2768 -48.2768 -48.2768 -48.2768 -20.4596 -20.4596 -20.4546 -20.4546 -20.3790 -20.3790 -20.3714 -20.3714 -20.3338 -20.3338 -20.3315 -20.3315 -20.2838 -20.2838 -20.2801 -20.2801 -20.2742 -20.2742 -20.2713 -20.2713 -20.2092 -20.2092 -20.2046 -20.2046 -20.1840 -20.1840 -20.1692 -20.1692 -20.1588 -20.1588 -20.1563 -20.1563 -20.1292 -20.1292 -20.1284 -20.1284 -16.8195 -16.8195 -16.8158 -16.8158 -16.7925 -16.7925 -16.7923 -16.7923 -15.7938 -15.7938 -15.7878 -15.7878 -15.7635 -15.7635 -15.7629 -15.7629 -15.7528 -15.7528 -15.7527 -15.7527 -3.4852 -3.4852 -2.9934 -2.9934 -2.8739 -2.8739 -2.6589 -2.6589 -2.6271 -2.6271 -2.2765 -2.2765 -2.2207 -2.2207 0.9223 0.9223 1.9998 1.9998 2.8702 2.8702 3.2461 3.2461 3.5725 3.5725 3.7912 3.7912 4.8350 4.8350 5.1639 5.1639 6.2558 6.2558 6.3931 6.3931 7.0244 7.0244 7.6608 7.6608 7.9277 7.9277 8.1857 8.1857 8.7496 8.7496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2163-0.2341 ( 15895 PWs) bands (ev): -48.4089 -48.4089 -48.4083 -48.4083 -48.3184 -48.3184 -48.3158 -48.3158 -48.2769 -48.2769 -48.2768 -48.2768 -20.4596 -20.4596 -20.4546 -20.4546 -20.3789 -20.3789 -20.3715 -20.3715 -20.3336 -20.3336 -20.3317 -20.3317 -20.2837 -20.2837 -20.2801 -20.2801 -20.2739 -20.2739 -20.2716 -20.2716 -20.2093 -20.2093 -20.2045 -20.2045 -20.1840 -20.1840 -20.1690 -20.1690 -20.1593 -20.1593 -20.1560 -20.1560 -20.1292 -20.1292 -20.1284 -20.1284 -16.8195 -16.8195 -16.8158 -16.8158 -16.7925 -16.7925 -16.7923 -16.7923 -15.7938 -15.7938 -15.7878 -15.7878 -15.7636 -15.7636 -15.7629 -15.7629 -15.7528 -15.7528 -15.7527 -15.7527 -3.4766 -3.4766 -2.9934 -2.9934 -2.8721 -2.8721 -2.6590 -2.6590 -2.6272 -2.6272 -2.3452 -2.3452 -2.1790 -2.1790 1.1256 1.1256 2.0162 2.0162 2.3377 2.3377 3.4144 3.4144 3.5581 3.5581 3.9086 3.9086 4.8159 4.8159 5.5005 5.5005 5.7692 5.7692 6.4557 6.4557 7.2292 7.2292 7.6318 7.6318 7.9178 7.9178 8.3017 8.3017 8.6601 8.6601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0176-0.0403 ( 15895 PWs) bands (ev): -48.4090 -48.4090 -48.4082 -48.4082 -48.3192 -48.3192 -48.3149 -48.3149 -48.2768 -48.2768 -48.2768 -48.2768 -20.4600 -20.4600 -20.4541 -20.4541 -20.3816 -20.3816 -20.3685 -20.3685 -20.3343 -20.3343 -20.3302 -20.3302 -20.2849 -20.2849 -20.2799 -20.2799 -20.2741 -20.2741 -20.2713 -20.2713 -20.2081 -20.2081 -20.2020 -20.2020 -20.1915 -20.1915 -20.1672 -20.1672 -20.1590 -20.1590 -20.1544 -20.1544 -20.1293 -20.1293 -20.1281 -20.1281 -16.8195 -16.8195 -16.8158 -16.8158 -16.7925 -16.7925 -16.7922 -16.7922 -15.7938 -15.7938 -15.7879 -15.7879 -15.7635 -15.7635 -15.7628 -15.7628 -15.7529 -15.7529 -15.7527 -15.7527 -3.5069 -3.5069 -2.9935 -2.9935 -2.8787 -2.8787 -2.6581 -2.6581 -2.6274 -2.6274 -2.3933 -2.3933 -2.1815 -2.1815 0.8171 0.8171 2.3994 2.3994 2.5765 2.5765 3.3269 3.3269 3.4920 3.4920 3.9253 3.9253 5.6556 5.6556 5.9936 5.9936 6.1933 6.1933 6.4655 6.4655 6.7214 6.7214 7.3895 7.3895 7.5257 7.5257 8.0235 8.0235 8.4322 8.4322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0176 0.1669 ( 15916 PWs) bands (ev): -48.4090 -48.4090 -48.4082 -48.4082 -48.3192 -48.3192 -48.3149 -48.3149 -48.2769 -48.2769 -48.2768 -48.2768 -20.4600 -20.4600 -20.4541 -20.4541 -20.3816 -20.3816 -20.3686 -20.3686 -20.3335 -20.3335 -20.3310 -20.3310 -20.2849 -20.2849 -20.2799 -20.2799 -20.2745 -20.2745 -20.2710 -20.2710 -20.2081 -20.2081 -20.2021 -20.2021 -20.1916 -20.1916 -20.1672 -20.1672 -20.1587 -20.1587 -20.1547 -20.1547 -20.1292 -20.1292 -20.1282 -20.1282 -16.8195 -16.8195 -16.8158 -16.8158 -16.7925 -16.7925 -16.7923 -16.7923 -15.7939 -15.7939 -15.7879 -15.7879 -15.7635 -15.7635 -15.7629 -15.7629 -15.7529 -15.7529 -15.7527 -15.7527 -3.5060 -3.5060 -2.9934 -2.9934 -2.8777 -2.8777 -2.6579 -2.6579 -2.6273 -2.6273 -2.3270 -2.3270 -2.2543 -2.2543 0.7453 0.7453 2.2483 2.2483 3.2230 3.2230 3.3188 3.3188 3.4995 3.4995 3.6984 3.6984 5.1255 5.1255 5.9483 5.9483 6.0800 6.0800 6.7590 6.7590 7.0377 7.0377 7.1619 7.1619 7.5503 7.5503 7.9444 7.9444 8.5703 8.5703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0176-0.2475 ( 15922 PWs) bands (ev): -48.4090 -48.4090 -48.4082 -48.4082 -48.3193 -48.3193 -48.3149 -48.3149 -48.2769 -48.2769 -48.2768 -48.2768 -20.4600 -20.4600 -20.4542 -20.4542 -20.3816 -20.3816 -20.3687 -20.3687 -20.3333 -20.3333 -20.3312 -20.3312 -20.2849 -20.2849 -20.2795 -20.2795 -20.2742 -20.2742 -20.2716 -20.2716 -20.2081 -20.2081 -20.2021 -20.2021 -20.1916 -20.1916 -20.1668 -20.1668 -20.1595 -20.1595 -20.1543 -20.1543 -20.1292 -20.1292 -20.1283 -20.1283 -16.8195 -16.8195 -16.8158 -16.8158 -16.7925 -16.7925 -16.7923 -16.7923 -15.7939 -15.7939 -15.7879 -15.7879 -15.7635 -15.7635 -15.7629 -15.7629 -15.7529 -15.7529 -15.7528 -15.7528 -3.4886 -3.4886 -2.9934 -2.9934 -2.8739 -2.8739 -2.6581 -2.6581 -2.6275 -2.6275 -2.4302 -2.4302 -2.2042 -2.2042 1.0698 1.0698 2.0812 2.0812 2.6323 2.6323 3.1699 3.1699 3.7117 3.7117 3.9715 3.9715 5.2445 5.2445 5.6502 5.6502 6.5676 6.5676 6.7161 6.7161 6.8280 6.8280 7.3393 7.3393 7.7138 7.7138 8.0901 8.0901 8.6426 8.6426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1810-0.0538 ( 15914 PWs) bands (ev): -48.4090 -48.4090 -48.4083 -48.4083 -48.3196 -48.3196 -48.3146 -48.3146 -48.2768 -48.2768 -48.2768 -48.2768 -20.4597 -20.4597 -20.4545 -20.4545 -20.3825 -20.3825 -20.3674 -20.3674 -20.3344 -20.3344 -20.3308 -20.3308 -20.2858 -20.2858 -20.2785 -20.2785 -20.2740 -20.2740 -20.2717 -20.2717 -20.2068 -20.2068 -20.1992 -20.1992 -20.1968 -20.1968 -20.1673 -20.1673 -20.1585 -20.1585 -20.1537 -20.1537 -20.1294 -20.1294 -20.1280 -20.1280 -16.8194 -16.8194 -16.8158 -16.8158 -16.7926 -16.7926 -16.7922 -16.7922 -15.7938 -15.7938 -15.7880 -15.7880 -15.7635 -15.7635 -15.7628 -15.7628 -15.7530 -15.7530 -15.7528 -15.7528 -3.4890 -3.4890 -2.9932 -2.9932 -2.8733 -2.8733 -2.6570 -2.6570 -2.6276 -2.6276 -2.4080 -2.4080 -2.1531 -2.1531 0.8592 0.8592 2.1829 2.1829 2.3620 2.3620 3.1464 3.1464 3.4817 3.4817 4.3859 4.3859 5.5536 5.5536 6.0771 6.0771 6.1589 6.1589 6.5153 6.5153 6.6222 6.6222 7.0842 7.0842 7.6360 7.6360 8.5848 8.5848 8.8366 8.8366 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1810 0.1534 ( 15908 PWs) bands (ev): -48.4089 -48.4089 -48.4083 -48.4083 -48.3196 -48.3196 -48.3146 -48.3146 -48.2768 -48.2768 -48.2768 -48.2768 -20.4597 -20.4597 -20.4545 -20.4545 -20.3824 -20.3824 -20.3674 -20.3674 -20.3337 -20.3337 -20.3315 -20.3315 -20.2857 -20.2857 -20.2786 -20.2786 -20.2745 -20.2745 -20.2712 -20.2712 -20.2068 -20.2068 -20.1992 -20.1992 -20.1969 -20.1969 -20.1670 -20.1670 -20.1589 -20.1589 -20.1536 -20.1536 -20.1293 -20.1293 -20.1280 -20.1280 -16.8195 -16.8195 -16.8158 -16.8158 -16.7926 -16.7926 -16.7922 -16.7922 -15.7939 -15.7939 -15.7879 -15.7879 -15.7635 -15.7635 -15.7628 -15.7628 -15.7530 -15.7530 -15.7528 -15.7528 -3.4961 -3.4961 -2.9931 -2.9931 -2.8742 -2.8742 -2.6569 -2.6569 -2.6275 -2.6275 -2.3269 -2.3269 -2.2111 -2.2111 0.6451 0.6451 1.9787 1.9787 3.0317 3.0317 3.4978 3.4978 3.6716 3.6716 4.1152 4.1152 4.9263 4.9263 5.2614 5.2614 6.0077 6.0077 6.5538 6.5538 7.0933 7.0933 7.4766 7.4766 7.9153 7.9153 8.1877 8.1877 8.9267 8.9267 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1810-0.2610 ( 15921 PWs) bands (ev): -48.4089 -48.4089 -48.4083 -48.4083 -48.3196 -48.3196 -48.3146 -48.3146 -48.2769 -48.2769 -48.2768 -48.2768 -20.4597 -20.4597 -20.4545 -20.4545 -20.3824 -20.3824 -20.3675 -20.3675 -20.3335 -20.3335 -20.3317 -20.3317 -20.2858 -20.2858 -20.2781 -20.2781 -20.2742 -20.2742 -20.2719 -20.2719 -20.2067 -20.2067 -20.1992 -20.1992 -20.1969 -20.1969 -20.1667 -20.1667 -20.1596 -20.1596 -20.1534 -20.1534 -20.1293 -20.1293 -20.1281 -20.1281 -16.8195 -16.8195 -16.8158 -16.8158 -16.7925 -16.7925 -16.7923 -16.7923 -15.7939 -15.7939 -15.7879 -15.7879 -15.7635 -15.7635 -15.7629 -15.7629 -15.7529 -15.7529 -15.7528 -15.7528 -3.4790 -3.4790 -2.9931 -2.9931 -2.8702 -2.8702 -2.6570 -2.6570 -2.6276 -2.6276 -2.4120 -2.4120 -2.1815 -2.1815 0.9298 0.9298 1.8770 1.8770 2.6721 2.6721 3.4291 3.4291 3.5496 3.5496 4.2517 4.2517 4.7611 4.7611 5.6505 5.6505 6.2684 6.2684 6.7701 6.7701 6.9589 6.9589 7.6132 7.6132 7.7858 7.7858 8.4733 8.4733 8.5672 8.5673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.8124 0.0134 ( 15906 PWs) bands (ev): -48.4088 -48.4088 -48.4084 -48.4084 -48.3192 -48.3192 -48.3150 -48.3150 -48.2768 -48.2768 -48.2768 -48.2768 -20.4587 -20.4587 -20.4556 -20.4556 -20.3814 -20.3814 -20.3683 -20.3683 -20.3351 -20.3351 -20.3315 -20.3315 -20.2847 -20.2847 -20.2787 -20.2787 -20.2748 -20.2748 -20.2709 -20.2709 -20.2074 -20.2074 -20.2022 -20.2022 -20.1910 -20.1910 -20.1686 -20.1686 -20.1584 -20.1584 -20.1544 -20.1544 -20.1295 -20.1295 -20.1279 -20.1279 -16.8194 -16.8194 -16.8158 -16.8158 -16.7927 -16.7927 -16.7923 -16.7923 -15.7937 -15.7937 -15.7879 -15.7879 -15.7635 -15.7635 -15.7628 -15.7628 -15.7531 -15.7531 -15.7528 -15.7528 -3.4594 -3.4594 -2.9930 -2.9930 -2.8656 -2.8656 -2.6572 -2.6572 -2.6275 -2.6275 -2.3308 -2.3308 -2.1106 -2.1106 0.9740 0.9740 2.0674 2.0674 2.3717 2.3717 2.8112 2.8112 2.9434 2.9434 3.7993 3.7993 5.2655 5.2655 6.3121 6.3121 6.4181 6.4181 6.8217 6.8217 7.0384 7.0384 7.6090 7.6090 7.8763 7.8763 8.3568 8.3568 8.6190 8.6190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.8124 0.2207 ( 15925 PWs) bands (ev): -48.4088 -48.4088 -48.4084 -48.4084 -48.3192 -48.3192 -48.3150 -48.3150 -48.2769 -48.2769 -48.2768 -48.2768 -20.4587 -20.4587 -20.4556 -20.4556 -20.3814 -20.3814 -20.3684 -20.3684 -20.3345 -20.3345 -20.3322 -20.3322 -20.2846 -20.2846 -20.2789 -20.2789 -20.2751 -20.2751 -20.2704 -20.2704 -20.2075 -20.2075 -20.2023 -20.2023 -20.1911 -20.1911 -20.1682 -20.1682 -20.1590 -20.1590 -20.1541 -20.1541 -20.1294 -20.1294 -20.1280 -20.1280 -16.8194 -16.8194 -16.8158 -16.8158 -16.7926 -16.7926 -16.7924 -16.7924 -15.7938 -15.7938 -15.7879 -15.7879 -15.7635 -15.7635 -15.7629 -15.7629 -15.7530 -15.7530 -15.7529 -15.7529 -3.4671 -3.4671 -2.9930 -2.9930 -2.8673 -2.8673 -2.6571 -2.6571 -2.6274 -2.6274 -2.2669 -2.2669 -2.1413 -2.1413 0.7158 0.7158 1.8359 1.8359 2.8169 2.8169 3.1641 3.1641 3.3217 3.3217 3.6391 3.6391 5.0959 5.0959 5.4553 5.4553 6.1728 6.1728 6.5988 6.5988 7.1616 7.1616 7.4760 7.4760 7.9702 7.9702 8.2963 8.2963 9.2288 9.2288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.8124-0.1938 ( 15907 PWs) bands (ev): -48.4088 -48.4088 -48.4084 -48.4084 -48.3192 -48.3192 -48.3150 -48.3150 -48.2768 -48.2768 -48.2768 -48.2768 -20.4587 -20.4587 -20.4556 -20.4556 -20.3814 -20.3814 -20.3684 -20.3684 -20.3344 -20.3344 -20.3323 -20.3323 -20.2846 -20.2846 -20.2786 -20.2786 -20.2752 -20.2752 -20.2706 -20.2706 -20.2074 -20.2074 -20.2023 -20.2023 -20.1910 -20.1910 -20.1680 -20.1680 -20.1594 -20.1594 -20.1539 -20.1539 -20.1294 -20.1294 -20.1280 -20.1280 -16.8194 -16.8194 -16.8158 -16.8158 -16.7926 -16.7926 -16.7923 -16.7923 -15.7938 -15.7938 -15.7879 -15.7879 -15.7635 -15.7635 -15.7629 -15.7629 -15.7530 -15.7530 -15.7529 -15.7529 -3.4592 -3.4592 -2.9929 -2.9929 -2.8654 -2.8654 -2.6571 -2.6571 -2.6275 -2.6275 -2.3077 -2.3077 -2.1287 -2.1287 0.8479 0.8479 1.8134 1.8134 2.7612 2.7612 2.9667 2.9667 3.3887 3.3887 3.5781 3.5781 4.9444 4.9444 5.8377 5.8377 6.1680 6.1680 6.5121 6.5121 7.3428 7.3428 7.6025 7.6025 7.9549 7.9549 8.5777 8.5777 8.9173 8.9173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.6137 0.0000 ( 15894 PWs) bands (ev): -48.4086 -48.4086 -48.4086 -48.4086 -48.3183 -48.3183 -48.3159 -48.3159 -48.2768 -48.2768 -48.2768 -48.2768 -20.4573 -20.4573 -20.4570 -20.4570 -20.3788 -20.3788 -20.3712 -20.3712 -20.3357 -20.3357 -20.3318 -20.3318 -20.2824 -20.2824 -20.2797 -20.2797 -20.2763 -20.2763 -20.2698 -20.2698 -20.2080 -20.2080 -20.2054 -20.2054 -20.1825 -20.1825 -20.1713 -20.1713 -20.1587 -20.1587 -20.1556 -20.1556 -20.1295 -20.1295 -20.1280 -20.1280 -16.8194 -16.8194 -16.8158 -16.8158 -16.7927 -16.7927 -16.7923 -16.7923 -15.7937 -15.7937 -15.7878 -15.7878 -15.7636 -15.7636 -15.7629 -15.7629 -15.7530 -15.7530 -15.7528 -15.7528 -3.4477 -3.4477 -2.9931 -2.9931 -2.8638 -2.8638 -2.6582 -2.6582 -2.6274 -2.6274 -2.2314 -2.2314 -2.0952 -2.0952 1.0680 1.0680 2.0446 2.0446 2.2921 2.2921 2.8204 2.8204 2.8645 2.8645 3.2308 3.2308 4.5412 4.5412 6.5464 6.5464 6.8062 6.8062 7.2221 7.2221 7.5294 7.5294 7.7933 7.7933 7.9442 7.9442 8.0868 8.0868 8.4953 8.4954 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 0.0426 0.0426 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.6137 0.2072 ( 15919 PWs) bands (ev): -48.4086 -48.4086 -48.4086 -48.4086 -48.3183 -48.3183 -48.3159 -48.3159 -48.2769 -48.2769 -48.2768 -48.2768 -20.4573 -20.4573 -20.4570 -20.4570 -20.3788 -20.3788 -20.3712 -20.3712 -20.3350 -20.3350 -20.3325 -20.3325 -20.2824 -20.2824 -20.2797 -20.2797 -20.2765 -20.2765 -20.2696 -20.2696 -20.2080 -20.2080 -20.2055 -20.2055 -20.1826 -20.1826 -20.1711 -20.1711 -20.1590 -20.1590 -20.1556 -20.1556 -20.1294 -20.1294 -20.1282 -20.1282 -16.8195 -16.8195 -16.8158 -16.8158 -16.7927 -16.7927 -16.7924 -16.7924 -15.7938 -15.7938 -15.7878 -15.7878 -15.7636 -15.7636 -15.7630 -15.7630 -15.7530 -15.7530 -15.7528 -15.7528 -3.4485 -3.4485 -2.9930 -2.9930 -2.8640 -2.8640 -2.6581 -2.6581 -2.6274 -2.6274 -2.2157 -2.2157 -2.0996 -2.0996 0.9362 0.9362 2.0424 2.0424 2.1380 2.1380 2.7571 2.7571 3.2582 3.2582 3.5376 3.5376 5.1675 5.1675 5.5472 5.5472 5.8242 5.8242 6.8022 6.8022 7.6004 7.6004 7.6686 7.6686 8.1888 8.1888 8.3756 8.3756 8.9128 8.9129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.6137-0.2072 ( 15919 PWs) bands (ev): -48.4086 -48.4086 -48.4086 -48.4086 -48.3183 -48.3183 -48.3159 -48.3159 -48.2769 -48.2769 -48.2768 -48.2768 -20.4573 -20.4573 -20.4570 -20.4570 -20.3788 -20.3788 -20.3712 -20.3712 -20.3350 -20.3350 -20.3325 -20.3325 -20.2824 -20.2824 -20.2797 -20.2797 -20.2765 -20.2765 -20.2696 -20.2696 -20.2080 -20.2080 -20.2055 -20.2055 -20.1826 -20.1826 -20.1711 -20.1711 -20.1590 -20.1590 -20.1556 -20.1556 -20.1294 -20.1294 -20.1282 -20.1282 -16.8195 -16.8195 -16.8158 -16.8158 -16.7927 -16.7927 -16.7924 -16.7924 -15.7938 -15.7938 -15.7878 -15.7878 -15.7636 -15.7636 -15.7630 -15.7630 -15.7530 -15.7530 -15.7528 -15.7528 -3.4485 -3.4485 -2.9930 -2.9930 -2.8640 -2.8640 -2.6581 -2.6581 -2.6274 -2.6274 -2.2157 -2.2157 -2.0996 -2.0996 0.9362 0.9362 2.0424 2.0424 2.1380 2.1380 2.7571 2.7571 3.2582 3.2582 3.5376 3.5376 5.1675 5.1675 5.5472 5.5472 5.8242 5.8242 6.8022 6.8022 7.6004 7.6004 7.6686 7.6686 8.1888 8.1888 8.3756 8.3756 8.9128 8.9128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4150-0.0134 ( 15873 PWs) bands (ev): -48.4088 -48.4088 -48.4084 -48.4084 -48.3171 -48.3171 -48.3170 -48.3170 -48.2768 -48.2768 -48.2768 -48.2768 -20.4585 -20.4585 -20.4557 -20.4557 -20.3752 -20.3752 -20.3750 -20.3750 -20.3353 -20.3353 -20.3314 -20.3314 -20.2827 -20.2827 -20.2799 -20.2799 -20.2754 -20.2754 -20.2704 -20.2704 -20.2083 -20.2083 -20.2066 -20.2066 -20.1772 -20.1772 -20.1739 -20.1739 -20.1595 -20.1595 -20.1560 -20.1560 -20.1294 -20.1294 -20.1282 -20.1282 -16.8194 -16.8194 -16.8158 -16.8158 -16.7926 -16.7926 -16.7923 -16.7923 -15.7937 -15.7937 -15.7878 -15.7878 -15.7636 -15.7636 -15.7630 -15.7630 -15.7529 -15.7529 -15.7527 -15.7527 -3.4631 -3.4631 -2.9933 -2.9933 -2.8686 -2.8686 -2.6590 -2.6590 -2.6272 -2.6272 -2.1908 -2.1908 -2.1546 -2.1546 1.0383 1.0383 1.8042 1.8042 2.5241 2.5241 3.0653 3.0653 3.2062 3.2062 3.4750 3.4750 4.5963 4.5963 5.7435 5.7435 6.2574 6.2574 6.5450 6.5450 7.3053 7.3053 7.6407 7.6407 7.8994 7.8994 8.2580 8.2580 8.7403 8.7403 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 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 k = 0.3333-0.4150 0.1938 ( 15899 PWs) bands (ev): -48.4088 -48.4088 -48.4084 -48.4084 -48.3171 -48.3171 -48.3170 -48.3170 -48.2769 -48.2769 -48.2768 -48.2768 -20.4585 -20.4585 -20.4557 -20.4557 -20.3753 -20.3753 -20.3751 -20.3751 -20.3345 -20.3345 -20.3323 -20.3323 -20.2827 -20.2827 -20.2800 -20.2800 -20.2753 -20.2753 -20.2704 -20.2704 -20.2084 -20.2084 -20.2067 -20.2067 -20.1772 -20.1772 -20.1740 -20.1740 -20.1590 -20.1590 -20.1566 -20.1566 -20.1293 -20.1293 -20.1284 -20.1284 -16.8195 -16.8195 -16.8158 -16.8158 -16.7926 -16.7926 -16.7923 -16.7923 -15.7938 -15.7938 -15.7878 -15.7878 -15.7636 -15.7636 -15.7630 -15.7630 -15.7529 -15.7529 -15.7527 -15.7527 -3.4568 -3.4568 -2.9933 -2.9933 -2.8671 -2.8671 -2.6589 -2.6589 -2.6272 -2.6272 -2.2275 -2.2275 -2.1332 -2.1332 1.0414 1.0414 1.8077 1.8077 2.5466 2.5466 2.8639 2.8639 3.1625 3.1625 3.8325 3.8325 5.0000 5.0000 5.5025 5.5025 5.9687 5.9687 6.3526 6.3526 6.7428 6.7428 7.4960 7.4960 8.1213 8.1213 8.5442 8.5442 8.8548 8.8548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4150-0.2207 ( 15876 PWs) bands (ev): -48.4088 -48.4088 -48.4084 -48.4084 -48.3171 -48.3171 -48.3170 -48.3170 -48.2769 -48.2769 -48.2768 -48.2768 -20.4585 -20.4585 -20.4557 -20.4557 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.3245 0.0403 ( 15894 PWs) bands (ev): -48.4088 -48.4088 -48.4084 -48.4084 -48.3171 -48.3171 -48.3170 -48.3170 -48.2768 -48.2768 -48.2768 -48.2768 -20.4585 -20.4585 -20.4557 -20.4557 -20.3752 -20.3752 -20.3751 -20.3751 -20.3352 -20.3352 -20.3316 -20.3316 -20.2834 -20.2834 -20.2797 -20.2797 -20.2740 -20.2740 -20.2713 -20.2713 -20.2079 -20.2079 -20.2072 -20.2072 -20.1756 -20.1756 -20.1756 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.3245 0.2475 ( 15880 PWs) bands (ev): -48.4088 -48.4088 -48.4084 -48.4084 -48.3171 -48.3171 -48.3170 -48.3170 -48.2769 -48.2769 -48.2768 -48.2768 -20.4585 -20.4585 -20.4557 -20.4557 -20.3752 -20.3752 -20.3751 -20.3751 -20.3343 -20.3343 -20.3324 -20.3324 -20.2834 -20.2834 -20.2796 -20.2796 -20.2740 -20.2740 -20.2713 -20.2713 -20.2079 -20.2079 -20.2072 -20.2072 -20.1758 -20.1758 -20.1754 -20.1754 -20.1585 -20.1585 -20.1569 -20.1569 -20.1292 -20.1292 -20.1284 -20.1284 -16.8195 -16.8195 -16.8158 -16.8158 -16.7925 -16.7925 -16.7924 -16.7924 -15.7938 -15.7938 -15.7878 -15.7878 -15.7636 -15.7636 -15.7630 -15.7630 -15.7528 -15.7528 -15.7528 -15.7528 -3.4565 -3.4565 -2.9932 -2.9932 -2.8670 -2.8670 -2.6589 -2.6589 -2.6268 -2.6268 -2.2287 -2.2287 -2.1307 -2.1307 1.0157 1.0157 1.6830 1.6830 2.4714 2.4714 3.2716 3.2716 3.4912 3.4912 3.7789 3.7789 4.5195 4.5195 5.1281 5.1281 5.9221 5.9221 6.2593 6.2593 6.9587 6.9587 7.5138 7.5138 7.9874 7.9874 9.0005 9.0006 9.4522 9.4522 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 0.1805 0.1805 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.5232 0.0269 ( 15881 PWs) bands (ev): -48.4088 -48.4088 -48.4084 -48.4084 -48.3183 -48.3183 -48.3158 -48.3158 -48.2768 -48.2768 -48.2768 -48.2768 -20.4586 -20.4586 -20.4557 -20.4557 -20.3788 -20.3788 -20.3712 -20.3712 -20.3353 -20.3353 -20.3314 -20.3314 -20.2830 -20.2830 -20.2802 -20.2802 -20.2747 -20.2747 -20.2706 -20.2706 -20.2084 -20.2084 -20.2052 -20.2052 -20.1829 -20.1829 -20.1707 -20.1707 -20.1588 -20.1588 -20.1557 -20.1557 -20.1294 -20.1294 -20.1281 -20.1281 -16.8194 -16.8194 -16.8158 -16.8158 -16.7926 -16.7926 -16.7923 -16.7923 -15.7937 -15.7937 -15.7878 -15.7878 -15.7635 -15.7635 -15.7629 -15.7629 -15.7529 -15.7529 -15.7528 -15.7528 -3.4619 -3.4619 -2.9932 -2.9932 -2.8677 -2.8677 -2.6584 -2.6584 -2.6271 -2.6271 -2.2619 -2.2619 -2.1165 -2.1165 1.0338 1.0338 1.8514 1.8514 2.5944 2.5944 2.8426 2.8426 3.1803 3.1803 3.4866 3.4866 4.8325 4.8325 5.8407 5.8407 6.3311 6.3311 6.5442 6.5442 7.2118 7.2118 7.9337 7.9337 8.2127 8.2127 8.4775 8.4775 8.8857 8.8857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.5232 0.2341 ( 15898 PWs) bands (ev): -48.4088 -48.4088 -48.4084 -48.4084 -48.3183 -48.3183 -48.3159 -48.3159 -48.2769 -48.2769 -48.2768 -48.2768 -20.4586 -20.4586 -20.4557 -20.4557 -20.3789 -20.3789 -20.3713 -20.3713 -20.3346 -20.3346 -20.3322 -20.3322 -20.2831 -20.2831 -20.2801 -20.2801 -20.2750 -20.2750 -20.2704 -20.2704 -20.2084 -20.2084 -20.2053 -20.2053 -20.1830 -20.1830 -20.1706 -20.1706 -20.1586 -20.1586 -20.1561 -20.1561 -20.1293 -20.1293 -20.1282 -20.1282 -16.8195 -16.8195 -16.8158 -16.8158 -16.7926 -16.7926 -16.7924 -16.7924 -15.7938 -15.7938 -15.7878 -15.7878 -15.7635 -15.7635 -15.7630 -15.7630 -15.7529 -15.7529 -15.7528 -15.7528 -3.4627 -3.4627 -2.9931 -2.9931 -2.8677 -2.8677 -2.6583 -2.6583 -2.6271 -2.6271 -2.2245 -2.2245 -2.1452 -2.1452 0.8846 0.8846 1.8603 1.8603 2.6070 2.6070 2.9095 2.9095 3.4514 3.4514 3.6509 3.6509 4.8449 4.8449 5.5658 5.5658 6.1050 6.1050 6.3505 6.3505 7.0373 7.0373 7.4063 7.4063 8.4456 8.4456 8.5027 8.5027 8.9484 8.9484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.5232-0.1803 ( 15909 PWs) bands (ev): -48.4088 -48.4088 -48.4084 -48.4084 -48.3183 -48.3183 -48.3159 -48.3159 -48.2769 -48.2769 -48.2768 -48.2768 -20.4586 -20.4586 -20.4557 -20.4557 -20.3788 -20.3788 -20.3714 -20.3714 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.7219 0.2207 ( 15925 PWs) bands (ev): -48.4088 -48.4088 -48.4084 -48.4084 -48.3192 -48.3192 -48.3150 -48.3150 -48.2769 -48.2769 -48.2768 -48.2768 -20.4587 -20.4587 -20.4556 -20.4556 -20.3814 -20.3814 -20.3684 -20.3684 -20.3345 -20.3345 -20.3322 -20.3322 -20.2846 -20.2846 -20.2789 -20.2789 -20.2751 -20.2751 -20.2704 -20.2704 -20.2075 -20.2075 -20.2023 -20.2023 -20.1911 -20.1911 -20.1682 -20.1682 -20.1590 -20.1590 -20.1541 -20.1541 -20.1294 -20.1294 -20.1280 -20.1280 -16.8194 -16.8194 -16.8158 -16.8158 -16.7926 -16.7926 -16.7924 -16.7924 -15.7938 -15.7938 -15.7879 -15.7879 -15.7635 -15.7635 -15.7629 -15.7629 -15.7530 -15.7530 -15.7529 -15.7529 -3.4671 -3.4671 -2.9930 -2.9930 -2.8673 -2.8673 -2.6571 -2.6571 -2.6274 -2.6274 -2.2669 -2.2669 -2.1413 -2.1413 0.7158 0.7158 1.8359 1.8359 2.8169 2.8169 3.1641 3.1641 3.3217 3.3217 3.6391 3.6391 5.0959 5.0959 5.4553 5.4553 6.1728 6.1728 6.5988 6.5988 7.1616 7.1616 7.4760 7.4760 7.9702 7.9702 8.2963 8.2963 9.2288 9.2288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.7219-0.1938 ( 15907 PWs) bands (ev): -48.4088 -48.4088 -48.4084 -48.4084 -48.3192 -48.3192 -48.3150 -48.3150 -48.2768 -48.2768 -48.2768 -48.2768 -20.4587 -20.4587 -20.4556 -20.4556 -20.3814 -20.3814 -20.3684 -20.3684 -20.3344 -20.3344 -20.3323 -20.3323 -20.2846 -20.2846 -20.2786 -20.2786 -20.2752 -20.2752 -20.2706 -20.2706 -20.2074 -20.2074 -20.2023 -20.2023 -20.1910 -20.1910 -20.1680 -20.1680 -20.1594 -20.1594 -20.1539 -20.1539 -20.1294 -20.1294 -20.1280 -20.1280 -16.8194 -16.8194 -16.8158 -16.8158 -16.7926 -16.7926 -16.7923 -16.7923 -15.7938 -15.7938 -15.7879 -15.7879 -15.7635 -15.7635 -15.7629 -15.7629 -15.7530 -15.7530 -15.7529 -15.7529 -3.4592 -3.4592 -2.9929 -2.9929 -2.8654 -2.8654 -2.6571 -2.6571 -2.6275 -2.6275 -2.3077 -2.3077 -2.1287 -2.1287 0.8479 0.8479 1.8134 1.8134 2.7612 2.7612 2.9667 2.9667 3.3887 3.3887 3.5781 3.5781 4.9444 4.9444 5.8377 5.8377 6.1680 6.1680 6.5121 6.5121 7.3428 7.3428 7.6025 7.6025 7.9549 7.9549 8.5777 8.5777 8.9173 8.9173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2716 0.0807 ( 15932 PWs) bands (ev): -48.4088 -48.4088 -48.4084 -48.4084 -48.3195 -48.3195 -48.3146 -48.3146 -48.2768 -48.2768 -48.2768 -48.2768 -20.4588 -20.4588 -20.4555 -20.4555 -20.3823 -20.3823 -20.3673 -20.3673 -20.3349 -20.3349 -20.3318 -20.3318 -20.2859 -20.2859 -20.2775 -20.2775 -20.2735 -20.2735 -20.2724 -20.2724 -20.2065 -20.2065 -20.1980 -20.1980 -20.1976 -20.1976 -20.1680 -20.1680 -20.1584 -20.1584 -20.1537 -20.1537 -20.1296 -20.1296 -20.1279 -20.1279 -16.8194 -16.8194 -16.8158 -16.8158 -16.7927 -16.7927 -16.7923 -16.7923 -15.7938 -15.7938 -15.7879 -15.7879 -15.7635 -15.7635 -15.7628 -15.7628 -15.7531 -15.7531 -15.7529 -15.7529 -3.4574 -3.4574 -2.9929 -2.9929 -2.8641 -2.8641 -2.6564 -2.6564 -2.6275 -2.6275 -2.3558 -2.3558 -2.1164 -2.1164 0.9420 0.9420 1.9178 1.9178 2.4317 2.4317 2.5544 2.5544 3.3584 3.3584 4.3420 4.3420 5.3802 5.3802 5.9366 5.9366 6.1052 6.1052 6.3947 6.3947 6.7595 6.7595 7.5201 7.5201 7.9959 7.9959 8.5221 8.5221 9.4685 9.4686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2716 0.2879 ( 15952 PWs) bands (ev): -48.4088 -48.4088 -48.4084 -48.4084 -48.3196 -48.3196 -48.3146 -48.3146 -48.2769 -48.2769 -48.2768 -48.2768 -20.4588 -20.4588 -20.4555 -20.4555 -20.3823 -20.3823 -20.3673 -20.3673 -20.3341 -20.3341 -20.3326 -20.3326 -20.2858 -20.2858 -20.2778 -20.2778 -20.2742 -20.2742 -20.2716 -20.2716 -20.2065 -20.2065 -20.1982 -20.1982 -20.1976 -20.1976 -20.1674 -20.1674 -20.1594 -20.1594 -20.1532 -20.1532 -20.1294 -20.1294 -20.1280 -20.1280 -16.8195 -16.8195 -16.8158 -16.8158 -16.7927 -16.7927 -16.7924 -16.7924 -15.7939 -15.7939 -15.7879 -15.7879 -15.7635 -15.7635 -15.7629 -15.7629 -15.7531 -15.7531 -15.7529 -15.7529 -3.4649 -3.4649 -2.9928 -2.9928 -2.8659 -2.8659 -2.6564 -2.6564 -2.6275 -2.6275 -2.3002 -2.3002 -2.1387 -2.1387 0.6854 0.6854 1.6501 1.6501 3.0531 3.0531 3.1693 3.1693 3.4803 3.4803 4.0952 4.0952 4.7404 4.7404 5.2694 5.2694 5.8394 5.8394 6.4980 6.4980 6.9183 6.9183 7.5790 7.5790 8.5935 8.5935 8.6730 8.6730 9.7364 9.7365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.4989 ev ! total energy = -1058.22995850 Ry Harris-Foulkes estimate = -1058.22995850 Ry estimated scf accuracy < 9.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -765.68578809 Ry hartree contribution = 421.39665000 Ry xc contribution = -232.03429573 Ry ewald contribution = -481.90643237 Ry smearing contrib. (-TS) = -0.00009230 Ry convergence has been achieved in 10 iterations Writing output data file Na6ZnSn2.save init_run : 19.82s CPU 20.07s WALL ( 1 calls) electrons : 637.49s CPU 641.61s WALL ( 1 calls) Called by init_run: wfcinit : 19.25s CPU 19.43s WALL ( 1 calls) potinit : 0.12s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 556.42s CPU 559.95s WALL ( 11 calls) sum_band : 79.75s CPU 80.26s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.11s CPU 0.10s WALL ( 11 calls) newd : 1.09s CPU 1.12s WALL ( 11 calls) mix_rho : 0.10s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.56s CPU 0.55s WALL ( 1288 calls) cegterg : 550.28s CPU 553.45s WALL ( 616 calls) Called by sum_band: sum_band:bec : 2.76s CPU 2.73s WALL ( 616 calls) addusdens : 0.96s CPU 0.97s WALL ( 11 calls) Called by *egterg: h_psi : 388.08s CPU 391.11s WALL ( 2855 calls) s_psi : 7.30s CPU 7.33s WALL ( 2855 calls) g_psi : 0.24s CPU 0.29s WALL ( 2183 calls) cdiaghg : 130.65s CPU 131.18s WALL ( 2743 calls) cegterg:over : 16.03s CPU 15.92s WALL ( 2183 calls) cegterg:upda : 10.03s CPU 9.94s WALL ( 2183 calls) cegterg:last : 4.41s CPU 4.35s WALL ( 616 calls) cdiaghg:chol : 4.01s CPU 4.14s WALL ( 2743 calls) cdiaghg:inve : 3.23s CPU 3.22s WALL ( 2743 calls) cdiaghg:para : 10.80s CPU 11.10s WALL ( 5486 calls) Called by h_psi: h_psi:vloc : 369.64s CPU 372.74s WALL ( 2855 calls) h_psi:vnl : 17.88s CPU 17.87s WALL ( 2855 calls) add_vuspsi : 8.13s CPU 8.13s WALL ( 2855 calls) General routines calbec : 13.27s CPU 13.34s WALL ( 3471 calls) fft : 0.44s CPU 0.45s WALL ( 335 calls) ffts : 0.10s CPU 0.10s WALL ( 88 calls) fftw : 425.81s CPU 429.69s WALL ( 836464 calls) interpolate : 0.19s CPU 0.20s WALL ( 88 calls) Parallel routines fft_scatter : 327.80s CPU 330.19s WALL ( 836887 calls) PWSCF : 11m31.71s CPU 11m43.59s WALL This run was terminated on: 7:50: 2 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=