Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 0:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 70 19 5601 5193 749 Max 74 71 21 5609 5219 757 Sum 2637 2537 697 201743 187527 27147 bravais-lattice index = 14 lattice parameter (alat) = 8.7734 a.u. unit-cell volume = 1327.0719 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 433.0000 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)= 8.773431 celldm(2)= 1.000000 celldm(3)= 1.965107 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.965107 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.508878 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 F 7.00 18.99840 F( 1.00) Li 3.00 6.94100 Li( 1.00) Pt 10.00 195.08400 Pt( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 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 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9825533 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9825533 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9825533 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9825533 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9825533 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9825533 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9825533 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9825533 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 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 0.1696261), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1696261), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1696261), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1696261), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1696261), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1696261), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1696261), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1696261), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1696261), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1696261), 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 = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 201743 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 187527 G-vectors FFT dimensions: ( 60, 60, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.90 Mb ( 1356, 140) NL pseudopotentials 3.02 Mb ( 678, 292) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5601) G-vector shells 0.02 Mb ( 2637) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.59 Mb ( 1356, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 1.25 Mb ( 292, 2, 140) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 115.98122, renormalised to 116.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 10.2 secs per-process dynamical memory: 110.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 31.6 secs total energy = -772.80339842 Ry Harris-Foulkes estimate = -776.42254487 Ry estimated scf accuracy < 4.49898419 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-03, avg # of iterations = 3.0 total cpu time spent up to now is 58.6 secs total energy = -772.95401660 Ry Harris-Foulkes estimate = -777.91192966 Ry estimated scf accuracy < 11.65397424 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-03, avg # of iterations = 2.2 total cpu time spent up to now is 81.1 secs total energy = -775.21151967 Ry Harris-Foulkes estimate = -775.24859030 Ry estimated scf accuracy < 0.09427782 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-05, avg # of iterations = 3.8 total cpu time spent up to now is 106.1 secs total energy = -775.23930019 Ry Harris-Foulkes estimate = -775.24284090 Ry estimated scf accuracy < 0.00851900 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-06, avg # of iterations = 4.5 total cpu time spent up to now is 134.3 secs total energy = -775.24097299 Ry Harris-Foulkes estimate = -775.24131883 Ry estimated scf accuracy < 0.00069196 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-07, avg # of iterations = 2.7 total cpu time spent up to now is 158.8 secs total energy = -775.24113067 Ry Harris-Foulkes estimate = -775.24129958 Ry estimated scf accuracy < 0.00037549 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-07, avg # of iterations = 2.0 total cpu time spent up to now is 180.3 secs total energy = -775.24120685 Ry Harris-Foulkes estimate = -775.24120809 Ry estimated scf accuracy < 0.00000756 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-09, avg # of iterations = 2.9 total cpu time spent up to now is 203.7 secs total energy = -775.24120885 Ry Harris-Foulkes estimate = -775.24120880 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-11, avg # of iterations = 3.4 total cpu time spent up to now is 230.4 secs total energy = -775.24120889 Ry Harris-Foulkes estimate = -775.24120889 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-11, avg # of iterations = 2.2 total cpu time spent up to now is 252.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23367 PWs) bands (ev): -39.4010 -39.4010 -39.3973 -39.3973 -39.3940 -39.3940 -39.3904 -39.3904 -19.5226 -19.5226 -19.3713 -19.3713 -18.9463 -18.9463 -18.9448 -18.9448 -18.8703 -18.8703 -18.8702 -18.8702 -18.8516 -18.8516 -18.7258 -18.7258 -18.7230 -18.7230 -18.6625 -18.6625 -18.5972 -18.5972 -18.5837 -18.5837 -3.7483 -3.7483 -3.6656 -3.6656 -3.4470 -3.4470 -3.3603 -3.3603 -3.0642 -3.0642 -2.9030 -2.9030 -2.3307 -2.3307 -2.1685 -2.1685 -2.1367 -2.1367 -1.8674 -1.8674 -1.8150 -1.8150 -1.7666 -1.7666 -1.3797 -1.3797 -1.0576 -1.0576 -0.9627 -0.9627 -0.8126 -0.8126 -0.7143 -0.7143 -0.5999 -0.5999 -0.5267 -0.5267 -0.2573 -0.2573 -0.2009 -0.2009 -0.1869 -0.1869 -0.0924 -0.0924 -0.0701 -0.0701 0.2578 0.2578 0.2800 0.2800 0.5808 0.5808 0.7023 0.7023 0.7217 0.7217 0.7686 0.7686 0.8095 0.8095 0.8324 0.8324 0.9206 0.9206 0.9795 0.9795 1.0110 1.0110 1.3419 1.3419 2.4403 2.4403 2.4499 2.4499 2.7698 2.7698 2.8138 2.8138 3.3505 3.3505 3.3672 3.3672 5.8920 5.8920 5.9408 5.9408 6.1736 6.1736 6.1776 6.1776 9.1857 9.1857 10.9685 10.9685 12.4853 12.4853 13.9459 13.9459 14.1968 14.1968 15.7776 15.7776 15.7895 15.7895 16.2027 16.2027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1696 ( 23428 PWs) bands (ev): -39.4003 -39.4003 -39.3987 -39.3987 -39.3927 -39.3927 -39.3910 -39.3910 -19.4910 -19.4910 -19.4169 -19.4169 -18.9462 -18.9462 -18.9453 -18.9453 -18.8741 -18.8741 -18.8740 -18.8740 -18.8066 -18.8066 -18.7428 -18.7428 -18.7019 -18.7019 -18.6701 -18.6701 -18.6057 -18.6057 -18.5949 -18.5949 -3.7258 -3.7258 -3.6843 -3.6843 -3.4079 -3.4079 -3.3618 -3.3618 -3.0253 -3.0253 -2.9456 -2.9456 -2.2943 -2.2943 -2.2182 -2.2182 -2.1360 -2.1360 -2.0058 -2.0058 -1.8904 -1.8904 -1.8601 -1.8601 -1.2226 -1.2226 -1.0530 -1.0530 -0.8497 -0.8497 -0.7464 -0.7464 -0.6632 -0.6632 -0.5980 -0.5980 -0.4635 -0.4635 -0.3325 -0.3325 -0.2434 -0.2434 -0.2356 -0.2356 0.0212 0.0212 0.0821 0.0821 0.3728 0.3728 0.3926 0.3926 0.4098 0.4098 0.4422 0.4422 0.6037 0.6037 0.6267 0.6267 0.8113 0.8113 0.8202 0.8202 0.9711 0.9711 0.9862 0.9862 1.1469 1.1469 1.2978 1.2978 2.4781 2.4781 2.4802 2.4802 2.7646 2.7646 2.7887 2.7887 3.3592 3.3592 3.3667 3.3667 5.9106 5.9106 5.9356 5.9356 6.1602 6.1602 6.1623 6.1623 9.4915 9.4915 10.2874 10.2874 13.3229 13.3229 14.2791 14.2791 14.5212 14.5212 14.6324 14.6324 15.1412 15.1412 15.3778 15.3778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667-0.0000 ( 23407 PWs) bands (ev): -39.4007 -39.4007 -39.3976 -39.3976 -39.3937 -39.3937 -39.3906 -39.3906 -19.4853 -19.4853 -19.3415 -19.3415 -18.9501 -18.9501 -18.9454 -18.9454 -18.8839 -18.8839 -18.8767 -18.8767 -18.8550 -18.8550 -18.7519 -18.7519 -18.7417 -18.7417 -18.6730 -18.6730 -18.5983 -18.5983 -18.5743 -18.5743 -3.6445 -3.6445 -3.5749 -3.5749 -3.4367 -3.4367 -3.3631 -3.3631 -3.0549 -3.0549 -2.8976 -2.8976 -2.2600 -2.2600 -2.2215 -2.2215 -2.1257 -2.1257 -1.9643 -1.9643 -1.9049 -1.9049 -1.8195 -1.8195 -1.4007 -1.4007 -1.0907 -1.0907 -1.0182 -1.0182 -0.8625 -0.8625 -0.7172 -0.7172 -0.6577 -0.6577 -0.4857 -0.4857 -0.2161 -0.2161 -0.1384 -0.1384 -0.1046 -0.1046 -0.0197 -0.0197 0.0413 0.0413 0.2343 0.2343 0.3324 0.3324 0.5189 0.5189 0.6019 0.6019 0.6574 0.6574 0.7778 0.7778 0.7865 0.7865 0.8123 0.8123 0.9010 0.9010 0.9027 0.9027 1.0126 1.0126 1.2852 1.2852 2.4461 2.4461 2.4949 2.4949 2.7526 2.7526 2.7902 2.7902 3.3328 3.3328 3.3549 3.3549 6.0119 6.0119 6.0190 6.0190 6.1774 6.1774 6.1830 6.1830 9.4722 9.4722 11.0920 11.0920 12.6502 12.6502 13.7088 13.7088 14.2878 14.2878 15.2881 15.2881 15.6236 15.6236 15.8576 15.8576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.1696 ( 23418 PWs) bands (ev): -39.4001 -39.4001 -39.3987 -39.3987 -39.3926 -39.3926 -39.3912 -39.3912 -19.4556 -19.4556 -19.3853 -19.3853 -18.9489 -18.9489 -18.9469 -18.9469 -18.8775 -18.8775 -18.8703 -18.8703 -18.8314 -18.8314 -18.7635 -18.7635 -18.7260 -18.7260 -18.6948 -18.6948 -18.5979 -18.5979 -18.5791 -18.5791 -3.6273 -3.6273 -3.5897 -3.5897 -3.4125 -3.4125 -3.3621 -3.3621 -3.0233 -3.0233 -2.9425 -2.9425 -2.2412 -2.2412 -2.2208 -2.2208 -2.1430 -2.1430 -2.0840 -2.0840 -1.8986 -1.8986 -1.8362 -1.8362 -1.3108 -1.3108 -1.1403 -1.1403 -0.9619 -0.9619 -0.8535 -0.8535 -0.7196 -0.7196 -0.6584 -0.6584 -0.4285 -0.4285 -0.3001 -0.3001 -0.1098 -0.1098 -0.0700 -0.0700 0.0229 0.0229 0.1840 0.1840 0.2810 0.2810 0.3442 0.3442 0.4928 0.4928 0.5072 0.5072 0.5818 0.5818 0.6024 0.6024 0.7677 0.7677 0.8327 0.8327 0.8610 0.8610 0.9218 0.9218 1.1419 1.1419 1.2537 1.2537 2.4785 2.4785 2.5149 2.5149 2.7364 2.7364 2.7759 2.7759 3.3339 3.3339 3.3558 3.3558 6.0146 6.0146 6.0249 6.0249 6.1573 6.1573 6.1723 6.1723 9.7608 9.7608 10.4943 10.4943 13.3734 13.3734 14.0315 14.0315 14.4671 14.4671 14.6319 14.6319 14.8819 14.8819 15.4298 15.4298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 23442 PWs) bands (ev): -39.4000 -39.4000 -39.3982 -39.3982 -39.3931 -39.3931 -39.3913 -39.3913 -19.3881 -19.3881 -19.2790 -19.2790 -18.9502 -18.9502 -18.9495 -18.9495 -18.9271 -18.9271 -18.8950 -18.8950 -18.8456 -18.8456 -18.8239 -18.8239 -18.7924 -18.7924 -18.7077 -18.7077 -18.5800 -18.5800 -18.5543 -18.5543 -3.4747 -3.4747 -3.4392 -3.4392 -3.3692 -3.3692 -3.3523 -3.3523 -2.9421 -2.9421 -2.8368 -2.8368 -2.3237 -2.3237 -2.2173 -2.2173 -2.1762 -2.1762 -2.1575 -2.1575 -1.8564 -1.8564 -1.7619 -1.7619 -1.4732 -1.4732 -1.3846 -1.3846 -1.2273 -1.2273 -0.9857 -0.9857 -0.7496 -0.7496 -0.7060 -0.7060 -0.3799 -0.3799 -0.1847 -0.1847 -0.1306 -0.1306 0.0851 0.0851 0.1575 0.1575 0.1983 0.1983 0.2518 0.2518 0.2755 0.2755 0.3581 0.3581 0.4251 0.4251 0.6600 0.6600 0.7086 0.7086 0.8031 0.8031 0.8245 0.8245 0.8603 0.8603 0.9924 0.9924 1.0281 1.0281 1.1136 1.1136 2.4490 2.4490 2.5427 2.5427 2.6854 2.6854 2.7551 2.7551 3.3008 3.3008 3.3245 3.3245 6.1542 6.1542 6.1648 6.1648 6.2199 6.2199 6.2395 6.2395 10.2077 10.2077 11.3527 11.3527 13.0203 13.0203 13.2107 13.2107 14.1054 14.1054 14.7346 14.7346 14.9095 14.9095 16.0235 16.0236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.1696 ( 23431 PWs) bands (ev): -39.3997 -39.3997 -39.3988 -39.3988 -39.3925 -39.3925 -39.3916 -39.3916 -19.3660 -19.3660 -19.3130 -19.3130 -18.9510 -18.9510 -18.9493 -18.9493 -18.8899 -18.8899 -18.8829 -18.8829 -18.8642 -18.8642 -18.8277 -18.8277 -18.7824 -18.7824 -18.7407 -18.7407 -18.5747 -18.5747 -18.5509 -18.5509 -3.4802 -3.4802 -3.4385 -3.4385 -3.3911 -3.3911 -3.3375 -3.3375 -2.9310 -2.9310 -2.8779 -2.8779 -2.3062 -2.3062 -2.2780 -2.2780 -2.1093 -2.1093 -2.0666 -2.0666 -1.7726 -1.7726 -1.7221 -1.7221 -1.5061 -1.5061 -1.4244 -1.4244 -1.2564 -1.2564 -1.1219 -1.1219 -0.8368 -0.8368 -0.7332 -0.7332 -0.3283 -0.3283 -0.2362 -0.2362 -0.0831 -0.0831 -0.0433 -0.0433 0.2453 0.2453 0.2751 0.2751 0.3069 0.3069 0.3515 0.3515 0.3777 0.3777 0.4923 0.4923 0.5432 0.5432 0.6915 0.6915 0.7975 0.7975 0.8504 0.8504 0.8706 0.8706 0.9438 0.9438 1.0696 1.0696 1.1095 1.1095 2.4600 2.4600 2.5113 2.5113 2.6859 2.6859 2.7531 2.7531 3.2852 3.2852 3.3351 3.3351 6.1399 6.1399 6.1542 6.1542 6.2205 6.2205 6.2340 6.2340 10.4528 10.4528 11.0116 11.0116 13.0509 13.0509 13.6135 13.6135 13.8798 13.8798 14.7240 14.7240 15.1005 15.1005 15.7991 15.7991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 23452 PWs) bands (ev): -39.3991 -39.3991 -39.3991 -39.3991 -39.3922 -39.3922 -39.3922 -39.3922 -19.2852 -19.2852 -19.2852 -19.2852 -18.9385 -18.9385 -18.9385 -18.9385 -18.9247 -18.9247 -18.9247 -18.9247 -18.8912 -18.8912 -18.8912 -18.8912 -18.7550 -18.7550 -18.7550 -18.7550 -18.5557 -18.5557 -18.5557 -18.5557 -3.4333 -3.4333 -3.4333 -3.4333 -3.3154 -3.3154 -3.3154 -3.3154 -2.7534 -2.7534 -2.7534 -2.7534 -2.3027 -2.3027 -2.3027 -2.3027 -2.2470 -2.2470 -2.2470 -2.2470 -1.7246 -1.7246 -1.7246 -1.7246 -1.5982 -1.5982 -1.5982 -1.5982 -1.1631 -1.1631 -1.1631 -1.1631 -0.7701 -0.7701 -0.7701 -0.7701 -0.2441 -0.2441 -0.2441 -0.2441 -0.0620 -0.0620 -0.0620 -0.0620 -0.0044 -0.0044 -0.0044 -0.0044 0.4598 0.4598 0.4598 0.4598 0.4742 0.4742 0.4742 0.4742 0.7437 0.7437 0.7437 0.7437 0.7700 0.7700 0.7700 0.7700 0.9531 0.9531 0.9531 0.9531 0.9755 0.9755 0.9755 0.9755 2.4874 2.4874 2.4874 2.4874 2.7022 2.7022 2.7022 2.7022 3.2972 3.2972 3.2972 3.2972 6.1756 6.1756 6.1756 6.1756 6.3042 6.3042 6.3042 6.3042 11.0613 11.0613 11.0613 11.0613 13.1816 13.1816 13.1816 13.1816 13.8732 13.8732 13.8732 13.8732 15.6195 15.6195 15.6195 15.6195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.1696 ( 23464 PWs) bands (ev): -39.3991 -39.3991 -39.3991 -39.3991 -39.3922 -39.3922 -39.3922 -39.3922 -19.2873 -19.2873 -19.2869 -19.2869 -18.9365 -18.9365 -18.9351 -18.9351 -18.9303 -18.9303 -18.9243 -18.9243 -18.8743 -18.8743 -18.8708 -18.8708 -18.7897 -18.7897 -18.7641 -18.7641 -18.5617 -18.5617 -18.5396 -18.5396 -3.4527 -3.4527 -3.4523 -3.4523 -3.3203 -3.3203 -3.3139 -3.3139 -2.7727 -2.7727 -2.7689 -2.7689 -2.3277 -2.3277 -2.3247 -2.3247 -2.0924 -2.0924 -2.0610 -2.0610 -1.7216 -1.7216 -1.7050 -1.7050 -1.5784 -1.5784 -1.5697 -1.5697 -1.3436 -1.3436 -1.2957 -1.2957 -0.8619 -0.8619 -0.7925 -0.7925 -0.2934 -0.2934 -0.2847 -0.2847 -0.2171 -0.2171 -0.1981 -0.1981 0.2664 0.2664 0.2962 0.2962 0.3771 0.3771 0.3785 0.3785 0.5438 0.5438 0.5515 0.5515 0.7090 0.7090 0.7238 0.7238 0.8402 0.8402 0.8483 0.8483 0.9176 0.9176 0.9430 0.9430 0.9609 0.9609 0.9712 0.9712 2.4471 2.4471 2.4674 2.4674 2.6795 2.6795 2.7329 2.7329 3.2625 3.2625 3.3257 3.3257 6.1488 6.1488 6.1671 6.1671 6.3009 6.3009 6.3120 6.3120 11.1703 11.1703 11.1783 11.1783 12.8022 12.8022 12.8200 12.8200 14.2913 14.2913 14.3328 14.3328 15.5713 15.5713 15.5916 15.5916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667-0.0000 ( 23418 PWs) bands (ev): -39.4005 -39.4005 -39.3978 -39.3978 -39.3935 -39.3935 -39.3908 -39.3908 -19.4506 -19.4506 -19.3138 -19.3138 -18.9776 -18.9776 -18.9426 -18.9426 -18.8912 -18.8912 -18.8791 -18.8791 -18.8475 -18.8475 -18.7862 -18.7862 -18.7300 -18.7300 -18.6855 -18.6855 -18.6043 -18.6043 -18.5744 -18.5744 -3.7111 -3.7111 -3.4577 -3.4577 -3.3898 -3.3898 -3.3595 -3.3595 -3.0226 -3.0226 -2.8722 -2.8722 -2.2632 -2.2632 -2.2082 -2.2082 -2.1231 -2.1231 -2.0321 -2.0321 -1.9685 -1.9685 -1.8340 -1.8340 -1.4602 -1.4602 -1.2432 -1.2432 -1.0011 -1.0011 -0.8980 -0.8980 -0.7143 -0.7143 -0.6091 -0.6091 -0.4389 -0.4389 -0.2076 -0.2076 -0.0859 -0.0859 -0.0543 -0.0543 0.0968 0.0968 0.1352 0.1352 0.2683 0.2683 0.2996 0.2996 0.5114 0.5114 0.5653 0.5653 0.6332 0.6332 0.6549 0.6549 0.7635 0.7635 0.8116 0.8116 0.8610 0.8610 0.8995 0.8995 0.9989 0.9989 1.2432 1.2432 2.4804 2.4804 2.5153 2.5153 2.7464 2.7464 2.7526 2.7526 3.3188 3.3188 3.3465 3.3465 5.9011 5.9011 6.1527 6.1527 6.1839 6.1839 6.2361 6.2361 9.7483 9.7483 11.2228 11.2228 12.8095 12.8095 13.7449 13.7449 14.1157 14.1157 15.2495 15.2495 15.5957 15.5957 15.7565 15.7566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.1696 ( 23387 PWs) bands (ev): -39.4000 -39.4000 -39.3987 -39.3987 -39.3926 -39.3926 -39.3913 -39.3913 -19.4230 -19.4230 -19.3552 -19.3552 -18.9818 -18.9818 -18.9295 -18.9295 -18.8834 -18.8834 -18.8759 -18.8759 -18.8348 -18.8348 -18.7816 -18.7816 -18.7385 -18.7385 -18.6953 -18.6953 -18.6150 -18.6150 -18.5687 -18.5687 -3.7097 -3.7097 -3.4341 -3.4341 -3.4009 -3.4009 -3.3515 -3.3515 -3.0199 -3.0199 -2.8863 -2.8863 -2.2781 -2.2781 -2.1957 -2.1957 -2.1490 -2.1490 -2.0842 -2.0842 -1.9381 -1.9381 -1.8568 -1.8568 -1.3932 -1.3932 -1.2603 -1.2603 -1.0468 -1.0468 -0.8392 -0.8392 -0.7334 -0.7334 -0.6349 -0.6349 -0.3644 -0.3644 -0.2182 -0.2182 -0.1218 -0.1218 -0.0377 -0.0377 0.1084 0.1084 0.2424 0.2424 0.2592 0.2592 0.4066 0.4066 0.4671 0.4671 0.5478 0.5478 0.5793 0.5793 0.6267 0.6267 0.7289 0.7289 0.7652 0.7652 0.7824 0.7824 0.8606 0.8606 1.1241 1.1241 1.2304 1.2304 2.4980 2.4980 2.5423 2.5423 2.7076 2.7076 2.7618 2.7618 3.3162 3.3162 3.3490 3.3490 5.9049 5.9049 6.1426 6.1426 6.1621 6.1621 6.2403 6.2403 10.0175 10.0175 10.6966 10.6966 13.4533 13.4533 14.0315 14.0315 14.3593 14.3593 14.5891 14.5891 14.7983 14.7983 15.1613 15.1613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 23417 PWs) bands (ev): -39.3999 -39.3999 -39.3983 -39.3983 -39.3929 -39.3929 -39.3914 -39.3914 -19.3593 -19.3593 -19.2560 -19.2560 -19.0162 -19.0162 -18.9429 -18.9429 -18.9301 -18.9301 -18.8936 -18.8936 -18.8449 -18.8449 -18.8123 -18.8123 -18.7569 -18.7569 -18.7111 -18.7111 -18.6024 -18.6024 -18.5679 -18.5679 -3.6453 -3.6453 -3.4516 -3.4516 -3.3768 -3.3768 -3.3289 -3.3289 -2.9448 -2.9448 -2.7395 -2.7395 -2.3449 -2.3449 -2.2783 -2.2783 -2.1782 -2.1782 -2.1352 -2.1352 -1.8774 -1.8774 -1.7403 -1.7403 -1.5168 -1.5168 -1.3314 -1.3314 -1.1226 -1.1226 -0.9698 -0.9698 -0.7926 -0.7926 -0.7093 -0.7093 -0.3157 -0.3157 -0.1441 -0.1441 -0.0190 -0.0190 0.0666 0.0666 0.1470 0.1470 0.1907 0.1907 0.2186 0.2186 0.3338 0.3338 0.4368 0.4368 0.4509 0.4509 0.6076 0.6076 0.6762 0.6762 0.7315 0.7315 0.7994 0.7994 0.8919 0.8919 0.9605 0.9605 0.9938 0.9938 1.1144 1.1144 2.4888 2.4888 2.5644 2.5644 2.6678 2.6678 2.7262 2.7262 3.2974 3.2974 3.3251 3.3251 5.9883 5.9883 6.1625 6.1625 6.1874 6.1874 6.3073 6.3073 10.4513 10.4513 11.5043 11.5043 13.1615 13.1615 13.3496 13.3496 14.1592 14.1592 14.6056 14.6056 14.8642 14.8642 15.5449 15.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.1696 ( 23428 PWs) bands (ev): -39.3996 -39.3996 -39.3988 -39.3988 -39.3925 -39.3925 -39.3917 -39.3917 -19.3391 -19.3391 -19.2872 -19.2872 -19.0156 -19.0156 -18.9493 -18.9493 -18.8947 -18.8947 -18.8871 -18.8871 -18.8480 -18.8480 -18.8152 -18.8152 -18.7663 -18.7663 -18.7265 -18.7265 -18.6040 -18.6040 -18.5606 -18.5606 -3.6481 -3.6481 -3.4451 -3.4451 -3.3801 -3.3801 -3.3189 -3.3189 -2.9751 -2.9751 -2.7289 -2.7289 -2.3689 -2.3689 -2.2850 -2.2850 -2.1751 -2.1751 -2.0756 -2.0756 -1.8436 -1.8436 -1.7238 -1.7238 -1.5119 -1.5119 -1.3709 -1.3709 -1.2164 -1.2164 -0.9665 -0.9665 -0.7881 -0.7881 -0.6967 -0.6967 -0.2542 -0.2542 -0.1907 -0.1907 -0.0723 -0.0723 -0.0206 -0.0206 0.1408 0.1408 0.2381 0.2381 0.3044 0.3044 0.4334 0.4334 0.4756 0.4756 0.4960 0.4960 0.5771 0.5771 0.6607 0.6607 0.6922 0.6922 0.7726 0.7726 0.8416 0.8416 0.9197 0.9197 1.0349 1.0349 1.1385 1.1385 2.4927 2.4927 2.5484 2.5484 2.6588 2.6588 2.7401 2.7401 3.2860 3.2860 3.3359 3.3359 5.9913 5.9913 6.1471 6.1471 6.1699 6.1699 6.3112 6.3112 10.6747 10.6747 11.1965 11.1965 13.2202 13.2202 13.7338 13.7338 13.9423 13.9423 14.6789 14.6789 14.8893 14.8893 15.1940 15.1940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.0000 ( 23446 PWs) bands (ev): -39.3991 -39.3991 -39.3991 -39.3991 -39.3922 -39.3922 -39.3922 -39.3922 -19.2617 -19.2617 -19.2617 -19.2617 -19.0088 -19.0088 -19.0088 -19.0088 -18.9144 -18.9144 -18.9144 -18.9144 -18.8362 -18.8362 -18.8362 -18.8362 -18.7508 -18.7508 -18.7508 -18.7508 -18.5777 -18.5777 -18.5777 -18.5777 -3.5099 -3.5099 -3.5099 -3.5099 -3.3701 -3.3701 -3.3701 -3.3701 -2.8172 -2.8172 -2.8172 -2.8172 -2.3067 -2.3067 -2.3067 -2.3067 -2.2517 -2.2517 -2.2517 -2.2517 -1.6482 -1.6482 -1.6482 -1.6482 -1.3855 -1.3855 -1.3855 -1.3855 -1.1691 -1.1691 -1.1691 -1.1691 -0.8455 -0.8455 -0.8455 -0.8455 -0.1475 -0.1475 -0.1475 -0.1475 -0.0748 -0.0748 -0.0748 -0.0748 0.0103 0.0103 0.0103 0.0103 0.4228 0.4228 0.4228 0.4228 0.5280 0.5280 0.5280 0.5280 0.6889 0.6889 0.6889 0.6889 0.7722 0.7722 0.7722 0.7722 0.9351 0.9351 0.9351 0.9351 0.9773 0.9773 0.9773 0.9773 2.5159 2.5159 2.5159 2.5159 2.6821 2.6821 2.6821 2.6821 3.3012 3.3012 3.3012 3.3012 6.1536 6.1536 6.1536 6.1536 6.2132 6.2132 6.2132 6.2132 11.2610 11.2610 11.2610 11.2610 13.2786 13.2786 13.2786 13.2786 14.0078 14.0078 14.0078 14.0078 15.1876 15.1876 15.1876 15.1876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.1696 ( 23432 PWs) bands (ev): -39.3991 -39.3991 -39.3991 -39.3991 -39.3922 -39.3922 -39.3922 -39.3922 -19.2633 -19.2633 -19.2630 -19.2630 -19.0135 -19.0135 -19.0118 -19.0118 -18.8920 -18.8920 -18.8911 -18.8911 -18.8460 -18.8460 -18.8442 -18.8442 -18.7753 -18.7753 -18.7517 -18.7517 -18.5842 -18.5842 -18.5630 -18.5630 -3.5261 -3.5261 -3.5099 -3.5099 -3.3746 -3.3746 -3.3497 -3.3497 -2.8324 -2.8324 -2.8319 -2.8319 -2.3657 -2.3657 -2.3634 -2.3634 -2.1444 -2.1444 -2.1169 -2.1169 -1.6213 -1.6213 -1.6108 -1.6108 -1.4657 -1.4657 -1.4416 -1.4416 -1.2359 -1.2359 -1.2026 -1.2026 -0.8284 -0.8284 -0.7593 -0.7593 -0.2985 -0.2985 -0.2985 -0.2985 -0.1093 -0.1093 -0.1011 -0.1011 0.1847 0.1847 0.2191 0.2191 0.4064 0.4064 0.4085 0.4085 0.5425 0.5425 0.5434 0.5434 0.6758 0.6758 0.6883 0.6883 0.7708 0.7708 0.7714 0.7714 0.9204 0.9204 0.9249 0.9249 0.9850 0.9850 0.9914 0.9914 2.4886 2.4886 2.4992 2.4992 2.6602 2.6602 2.7242 2.7242 3.2737 3.2737 3.3298 3.3298 6.1297 6.1297 6.1560 6.1560 6.2021 6.2021 6.2199 6.2199 11.3527 11.3527 11.3604 11.3604 12.9632 12.9632 12.9819 12.9819 14.3715 14.3715 14.4296 14.4296 15.1294 15.1294 15.1344 15.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 23442 PWs) bands (ev): -39.3996 -39.3996 -39.3987 -39.3987 -39.3926 -39.3926 -39.3917 -39.3917 -19.2847 -19.2847 -19.2083 -19.2083 -19.0657 -19.0657 -19.0165 -19.0165 -18.9226 -18.9226 -18.8970 -18.8970 -18.8177 -18.8177 -18.7997 -18.7997 -18.7363 -18.7363 -18.7213 -18.7213 -18.6262 -18.6262 -18.5994 -18.5994 -3.7692 -3.7692 -3.5384 -3.5384 -3.4172 -3.4172 -3.3966 -3.3966 -2.9372 -2.9372 -2.7880 -2.7880 -2.3459 -2.3459 -2.2527 -2.2527 -2.1662 -2.1662 -2.0961 -2.0961 -1.7098 -1.7098 -1.6013 -1.6013 -1.5136 -1.5136 -1.2969 -1.2969 -1.1398 -1.1398 -1.0190 -1.0190 -0.9259 -0.9259 -0.6155 -0.6155 -0.1589 -0.1589 -0.0781 -0.0781 -0.0432 -0.0432 -0.0141 -0.0141 0.1064 0.1064 0.2124 0.2124 0.2715 0.2715 0.3426 0.3426 0.4149 0.4149 0.5477 0.5477 0.5643 0.5643 0.7245 0.7245 0.8014 0.8014 0.8220 0.8220 0.8807 0.8807 0.9250 0.9250 0.9532 0.9532 1.0711 1.0711 2.4981 2.4981 2.5500 2.5500 2.6520 2.6520 2.6932 2.6932 3.3007 3.3007 3.3266 3.3266 5.8661 5.8661 6.1413 6.1413 6.1788 6.1788 6.2052 6.2052 11.0743 11.0743 11.8609 11.8609 13.2789 13.2789 13.7268 13.7268 14.0533 14.0533 14.2611 14.2611 14.7153 14.7153 15.0480 15.0480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.1696 ( 23459 PWs) bands (ev): -39.3994 -39.3994 -39.3989 -39.3989 -39.3924 -39.3924 -39.3919 -39.3919 -19.2703 -19.2703 -19.2300 -19.2300 -19.0640 -19.0640 -19.0209 -19.0209 -18.9021 -18.9021 -18.8930 -18.8930 -18.8220 -18.8220 -18.8012 -18.8012 -18.7485 -18.7485 -18.7169 -18.7169 -18.6357 -18.6357 -18.5908 -18.5908 -3.7700 -3.7700 -3.5360 -3.5360 -3.3915 -3.3915 -3.3761 -3.3761 -2.9558 -2.9558 -2.7587 -2.7587 -2.4135 -2.4135 -2.3314 -2.3314 -2.2099 -2.2099 -2.1080 -2.1080 -1.7071 -1.7071 -1.5782 -1.5782 -1.4266 -1.4266 -1.3986 -1.3986 -1.0901 -1.0901 -0.8879 -0.8879 -0.7966 -0.7966 -0.6262 -0.6262 -0.2606 -0.2606 -0.1219 -0.1219 -0.0447 -0.0447 -0.0104 -0.0104 0.1523 0.1523 0.1914 0.1914 0.2696 0.2696 0.3018 0.3018 0.4300 0.4300 0.4957 0.4957 0.6743 0.6743 0.7142 0.7142 0.7388 0.7388 0.8225 0.8225 0.8730 0.8730 0.8780 0.8780 0.9419 0.9419 1.1086 1.1086 2.4988 2.4988 2.5534 2.5534 2.6434 2.6434 2.7180 2.7180 3.2954 3.2954 3.3379 3.3379 5.8690 5.8690 6.1280 6.1280 6.1641 6.1641 6.2093 6.2093 11.2505 11.2505 11.6548 11.6548 13.4960 13.4960 13.7482 13.7482 14.0288 14.0288 14.1814 14.1814 14.4778 14.4778 15.1996 15.1996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5000 0.0000 ( 23418 PWs) bands (ev): -39.3991 -39.3991 -39.3991 -39.3991 -39.3921 -39.3921 -39.3921 -39.3921 -19.2083 -19.2083 -19.2083 -19.2083 -19.0708 -19.0708 -19.0708 -19.0708 -18.9088 -18.9088 -18.9088 -18.9088 -18.8074 -18.8074 -18.8074 -18.8074 -18.7330 -18.7330 -18.7330 -18.7330 -18.6198 -18.6198 -18.6198 -18.6198 -3.7128 -3.7128 -3.7128 -3.7128 -3.4314 -3.4314 -3.4314 -3.4314 -2.8874 -2.8874 -2.8874 -2.8874 -2.2976 -2.2976 -2.2976 -2.2976 -2.0865 -2.0865 -2.0865 -2.0865 -1.5211 -1.5211 -1.5211 -1.5211 -1.4407 -1.4407 -1.4407 -1.4407 -1.1008 -1.1008 -1.1008 -1.1008 -0.7661 -0.7661 -0.7661 -0.7661 -0.2559 -0.2559 -0.2559 -0.2559 0.0030 0.0030 0.0030 0.0030 0.1569 0.1569 0.1569 0.1569 0.3252 0.3252 0.3252 0.3252 0.6135 0.6135 0.6135 0.6135 0.7044 0.7044 0.7044 0.7044 0.7590 0.7590 0.7590 0.7590 0.9342 0.9342 0.9342 0.9342 0.9623 0.9623 0.9623 0.9623 2.4921 2.4921 2.4921 2.4921 2.6750 2.6750 2.6750 2.6750 3.3167 3.3167 3.3167 3.3167 5.9656 5.9656 5.9656 5.9656 6.1695 6.1695 6.1695 6.1695 11.7833 11.7833 11.7833 11.7833 13.3547 13.3547 13.3547 13.3547 14.3606 14.3606 14.3606 14.3606 14.5331 14.5331 14.5331 14.5331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5000 0.1696 ( 23426 PWs) bands (ev): -39.3991 -39.3991 -39.3991 -39.3991 -39.3921 -39.3921 -39.3921 -39.3921 -19.2082 -19.2082 -19.2080 -19.2080 -19.0738 -19.0738 -19.0732 -19.0732 -18.9028 -18.9028 -18.9022 -18.9022 -18.8147 -18.8147 -18.8071 -18.8071 -18.7367 -18.7367 -18.7282 -18.7282 -18.6282 -18.6282 -18.6132 -18.6132 -3.7161 -3.7161 -3.7078 -3.7078 -3.4069 -3.4069 -3.3920 -3.3920 -2.8857 -2.8857 -2.8684 -2.8684 -2.4259 -2.4259 -2.3719 -2.3719 -2.1815 -2.1815 -2.1299 -2.1299 -1.5245 -1.5245 -1.5056 -1.5056 -1.3712 -1.3712 -1.3539 -1.3539 -0.9997 -0.9997 -0.9184 -0.9184 -0.7525 -0.7525 -0.7487 -0.7487 -0.3160 -0.3160 -0.2950 -0.2950 -0.0221 -0.0221 0.0312 0.0312 0.1704 0.1704 0.1735 0.1735 0.2318 0.2318 0.2388 0.2388 0.6264 0.6264 0.6279 0.6279 0.6712 0.6712 0.6841 0.6841 0.7609 0.7609 0.7642 0.7642 0.9145 0.9145 0.9192 0.9192 0.9745 0.9745 0.9853 0.9853 2.4873 2.4873 2.5104 2.5104 2.6628 2.6628 2.7075 2.7075 3.3043 3.3043 3.3376 3.3376 5.9639 5.9639 5.9698 5.9698 6.1578 6.1578 6.1593 6.1593 11.8391 11.8391 11.8447 11.8447 13.2968 13.2968 13.3133 13.3133 14.1094 14.1094 14.1474 14.1474 14.8785 14.8785 14.8910 14.8910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 23448 PWs) bands (ev): -39.3991 -39.3991 -39.3991 -39.3991 -39.3921 -39.3921 -39.3921 -39.3921 -19.1770 -19.1770 -19.1770 -19.1770 -19.0932 -19.0932 -19.0932 -19.0932 -18.9059 -18.9059 -18.9059 -18.9059 -18.8089 -18.8089 -18.8089 -18.8089 -18.7276 -18.7276 -18.7276 -18.7276 -18.6348 -18.6348 -18.6348 -18.6348 -3.8128 -3.8128 -3.8128 -3.8128 -3.4577 -3.4577 -3.4577 -3.4577 -2.9024 -2.9024 -2.9024 -2.9024 -2.2827 -2.2827 -2.2827 -2.2827 -1.9687 -1.9687 -1.9687 -1.9687 -1.5753 -1.5753 -1.5753 -1.5753 -1.2820 -1.2820 -1.2820 -1.2820 -1.2456 -1.2456 -1.2456 -1.2456 -0.7084 -0.7084 -0.7084 -0.7084 -0.3759 -0.3759 -0.3759 -0.3759 0.0303 0.0303 0.0303 0.0303 0.3182 0.3182 0.3182 0.3182 0.3643 0.3643 0.3643 0.3643 0.5327 0.5327 0.5327 0.5327 0.7786 0.7786 0.7786 0.7786 0.7928 0.7928 0.7928 0.7928 0.9039 0.9039 0.9039 0.9039 0.9454 0.9454 0.9454 0.9454 2.4517 2.4517 2.4517 2.4517 2.6812 2.6812 2.6812 2.6812 3.3267 3.3267 3.3267 3.3267 5.8538 5.8538 5.8538 5.8538 6.1618 6.1618 6.1618 6.1618 12.2420 12.2420 12.2420 12.2420 13.0864 13.0864 13.0864 13.0864 14.3266 14.3266 14.3266 14.3266 14.7478 14.7478 14.7478 14.7478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.1696 ( 23416 PWs) bands (ev): -39.3991 -39.3991 -39.3991 -39.3991 -39.3921 -39.3921 -39.3921 -39.3921 -19.1752 -19.1752 -19.1752 -19.1752 -19.0955 -19.0955 -19.0955 -19.0955 -18.9111 -18.9111 -18.9111 -18.9111 -18.8033 -18.8033 -18.8033 -18.8033 -18.7203 -18.7203 -18.7203 -18.7203 -18.6420 -18.6420 -18.6420 -18.6420 -3.8097 -3.8097 -3.8097 -3.8097 -3.4134 -3.4134 -3.4134 -3.4134 -2.8755 -2.8755 -2.8755 -2.8755 -2.4418 -2.4418 -2.4418 -2.4418 -2.1432 -2.1432 -2.1432 -2.1432 -1.3829 -1.3829 -1.3829 -1.3829 -1.2737 -1.2737 -1.2737 -1.2737 -1.0643 -1.0643 -1.0643 -1.0643 -0.6739 -0.6739 -0.6739 -0.6739 -0.3388 -0.3388 -0.3388 -0.3388 -0.0573 -0.0573 -0.0573 -0.0573 0.1649 0.1649 0.1649 0.1649 0.3613 0.3613 0.3613 0.3613 0.5685 0.5685 0.5685 0.5685 0.7622 0.7622 0.7622 0.7622 0.8089 0.8089 0.8089 0.8089 0.8713 0.8713 0.8713 0.8713 0.9580 0.9580 0.9580 0.9580 2.4741 2.4741 2.4741 2.4741 2.6914 2.6914 2.6914 2.6914 3.3314 3.3314 3.3314 3.3314 5.8556 5.8556 5.8556 5.8556 6.1511 6.1511 6.1511 6.1511 12.2552 12.2552 12.2552 12.2552 13.2869 13.2869 13.2869 13.2869 13.8324 13.8324 13.8324 13.8324 15.1929 15.1929 15.1929 15.1929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.0547 ev ! total energy = -775.24120889 Ry Harris-Foulkes estimate = -775.24120889 Ry estimated scf accuracy < 2.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -325.13463078 Ry hartree contribution = 230.14182018 Ry xc contribution = -177.15883776 Ry ewald contribution = -503.08956052 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Li2PtF6.save init_run : 8.26s CPU 8.51s WALL ( 1 calls) electrons : 234.57s CPU 241.94s WALL ( 1 calls) Called by init_run: wfcinit : 7.74s CPU 7.87s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 205.76s CPU 211.86s WALL ( 10 calls) sum_band : 27.46s CPU 28.02s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 1.14s CPU 1.70s WALL ( 11 calls) mix_rho : 0.12s CPU 0.13s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.86s CPU 0.89s WALL ( 420 calls) cegterg : 198.14s CPU 203.89s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.97s CPU 0.96s WALL ( 200 calls) addusdens : 0.78s CPU 1.20s WALL ( 10 calls) Called by *egterg: h_psi : 132.08s CPU 132.89s WALL ( 839 calls) s_psi : 10.52s CPU 10.45s WALL ( 839 calls) g_psi : 0.45s CPU 0.48s WALL ( 619 calls) cdiaghg : 24.66s CPU 24.94s WALL ( 819 calls) cegterg:over : 13.05s CPU 13.06s WALL ( 619 calls) cegterg:upda : 12.50s CPU 12.46s WALL ( 619 calls) cegterg:last : 4.26s CPU 4.28s WALL ( 200 calls) cdiaghg:chol : 1.52s CPU 1.59s WALL ( 819 calls) cdiaghg:inve : 1.29s CPU 1.20s WALL ( 819 calls) cdiaghg:para : 2.10s CPU 2.14s WALL ( 1638 calls) Called by h_psi: h_psi:vloc : 108.76s CPU 109.67s WALL ( 839 calls) h_psi:vnl : 21.82s CPU 21.79s WALL ( 839 calls) add_vuspsi : 10.52s CPU 10.54s WALL ( 839 calls) General routines calbec : 15.24s CPU 15.19s WALL ( 1039 calls) fft : 0.20s CPU 0.23s WALL ( 325 calls) ffts : 0.06s CPU 0.05s WALL ( 84 calls) fftw : 120.88s CPU 121.76s WALL ( 366936 calls) interpolate : 0.10s CPU 0.11s WALL ( 84 calls) Parallel routines fft_scatter : 35.61s CPU 35.81s WALL ( 367345 calls) PWSCF : 4m12.73s CPU 4m23.57s WALL This run was terminated on: 18: 5:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=