Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:24:20 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 91 69 18 7867 5175 728 Max 92 70 19 7878 5200 741 Sum 3307 2515 673 283467 186645 26471 bravais-lattice index = 14 lattice parameter (alat) = 9.3959 a.u. unit-cell volume = 1320.5445 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 545.0000 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)= 9.395907 celldm(2)= 1.000000 celldm(3)= 1.838257 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.838257 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.543993 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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. # 4 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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) Al 3.00 26.98150 Al( 1.00) Pd 18.00 106.42000 Pd( 1.00) 6 Sym. Ops., with inversion, found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 22 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 0.1813311), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1813311), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1813311), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1813311), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1813311), wk = 0.0555556 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 12) = ( 0.1666667 0.4811252 0.1813311), wk = 0.0555556 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1813311), wk = 0.0185185 k( 15) = ( 0.0000000 -0.1924501 0.1813311), wk = 0.0555556 k( 16) = ( 0.0000000 -0.3849002 0.1813311), wk = 0.0555556 k( 17) = ( -0.1666667 -0.2886751 0.1813311), wk = 0.0555556 k( 18) = ( -0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 19) = ( -0.1666667 -0.4811252 0.1813311), wk = 0.0555556 k( 20) = ( -0.1666667 0.4811252 -0.1813311), wk = 0.0555556 k( 21) = ( -0.5000000 0.0962250 -0.1813311), wk = 0.0555556 k( 22) = ( -0.3333333 -0.5773503 0.1813311), 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 = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 15) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0555556 k( 18) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0555556 k( 19) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0555556 k( 20) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.0555556 k( 21) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 k( 22) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0185185 Dense grid: 283467 G-vectors FFT dimensions: ( 72, 72, 135) Smooth grid: 186645 G-vectors FFT dimensions: ( 64, 64, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.15 Mb ( 1308, 158) NL pseudopotentials 3.31 Mb ( 654, 332) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.06 Mb ( 7876) G-vector shells 0.03 Mb ( 3429) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.61 Mb ( 1308, 632) Each subspace H/S matrix 0.38 Mb ( 158, 158) Each matrix 1.60 Mb ( 332, 2, 158) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 131.98549, renormalised to 132.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 13.3 secs per-process dynamical memory: 139.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 46.8 secs total energy = -1144.05207878 Ry Harris-Foulkes estimate = -1145.13480903 Ry estimated scf accuracy < 1.58654740 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 3.5 total cpu time spent up to now is 83.4 secs total energy = -1144.18378615 Ry Harris-Foulkes estimate = -1145.23175860 Ry estimated scf accuracy < 2.21399603 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 2.0 total cpu time spent up to now is 114.1 secs total energy = -1144.50064235 Ry Harris-Foulkes estimate = -1144.80047467 Ry estimated scf accuracy < 1.97582758 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 1.1 total cpu time spent up to now is 138.4 secs total energy = -1144.71927303 Ry Harris-Foulkes estimate = -1145.14898596 Ry estimated scf accuracy < 4.82916199 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 2.0 total cpu time spent up to now is 163.8 secs total energy = -1144.60484462 Ry Harris-Foulkes estimate = -1144.77116538 Ry estimated scf accuracy < 2.63083559 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 1.0 total cpu time spent up to now is 188.4 secs total energy = -1144.79994575 Ry Harris-Foulkes estimate = -1144.84321220 Ry estimated scf accuracy < 3.31923514 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 1.0 total cpu time spent up to now is 212.5 secs total energy = -1144.73219087 Ry Harris-Foulkes estimate = -1144.80317310 Ry estimated scf accuracy < 3.06175299 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 1.0 total cpu time spent up to now is 236.6 secs total energy = -1144.71176699 Ry Harris-Foulkes estimate = -1144.74113252 Ry estimated scf accuracy < 1.14298669 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-04, avg # of iterations = 1.0 total cpu time spent up to now is 260.8 secs total energy = -1144.71686783 Ry Harris-Foulkes estimate = -1144.74492855 Ry estimated scf accuracy < 1.49296024 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-04, avg # of iterations = 1.0 total cpu time spent up to now is 284.9 secs total energy = -1144.73322057 Ry Harris-Foulkes estimate = -1144.73668940 Ry estimated scf accuracy < 0.69400614 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 309.0 secs total energy = -1144.73259896 Ry Harris-Foulkes estimate = -1144.73393550 Ry estimated scf accuracy < 0.20904532 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 1.2 total cpu time spent up to now is 333.4 secs total energy = -1144.73316722 Ry Harris-Foulkes estimate = -1144.73312024 Ry estimated scf accuracy < 0.00717072 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-06, avg # of iterations = 2.7 total cpu time spent up to now is 359.4 secs total energy = -1144.73290724 Ry Harris-Foulkes estimate = -1144.73319539 Ry estimated scf accuracy < 0.02904841 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-06, avg # of iterations = 1.0 total cpu time spent up to now is 383.5 secs total energy = -1144.73308513 Ry Harris-Foulkes estimate = -1144.73310682 Ry estimated scf accuracy < 0.00449263 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-06, avg # of iterations = 1.0 total cpu time spent up to now is 407.6 secs total energy = -1144.73309061 Ry Harris-Foulkes estimate = -1144.73309258 Ry estimated scf accuracy < 0.00046105 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-07, avg # of iterations = 1.5 total cpu time spent up to now is 432.3 secs total energy = -1144.73309048 Ry Harris-Foulkes estimate = -1144.73309126 Ry estimated scf accuracy < 0.00007516 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-08, avg # of iterations = 1.0 total cpu time spent up to now is 456.4 secs total energy = -1144.73309097 Ry Harris-Foulkes estimate = -1144.73309108 Ry estimated scf accuracy < 0.00001681 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 1.0 total cpu time spent up to now is 481.0 secs total energy = -1144.73309103 Ry Harris-Foulkes estimate = -1144.73309103 Ry estimated scf accuracy < 0.00000012 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-11, avg # of iterations = 3.0 total cpu time spent up to now is 510.4 secs total energy = -1144.73309105 Ry Harris-Foulkes estimate = -1144.73309105 Ry estimated scf accuracy < 0.00000016 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-11, avg # of iterations = 1.0 total cpu time spent up to now is 534.5 secs total energy = -1144.73309105 Ry Harris-Foulkes estimate = -1144.73309105 Ry estimated scf accuracy < 0.00000020 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-11, avg # of iterations = 1.0 total cpu time spent up to now is 558.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23263 PWs) bands (ev): -78.3707 -78.3707 -78.3707 -78.3707 -47.1862 -47.1862 -47.1862 -47.1862 -42.7168 -42.7168 -42.7166 -42.7166 -42.7152 -42.7152 -42.7152 -42.7152 -37.9047 -37.9047 -37.9046 -37.9046 -18.3123 -18.3123 -18.1481 -18.1481 -17.5610 -17.5610 -17.4481 -17.4481 -17.4473 -17.4473 -17.3838 -17.3838 -17.3787 -17.3787 -17.3674 -17.3674 -17.2371 -17.2371 -17.2371 -17.2371 -17.1714 -17.1714 -17.1670 -17.1670 -1.9566 -1.9566 -1.5392 -1.5392 -1.0921 -1.0921 -1.0913 -1.0913 -0.7664 -0.7664 -0.7551 -0.7551 -0.1922 -0.1922 -0.1905 -0.1905 -0.1800 -0.1800 -0.1134 -0.1134 -0.0390 -0.0390 0.2828 0.2828 0.3004 0.3004 0.3018 0.3018 0.3208 0.3208 0.4475 0.4475 0.7459 0.7459 0.9474 0.9474 1.0181 1.0181 1.0598 1.0598 1.1174 1.1174 1.1443 1.1443 1.2320 1.2320 1.4206 1.4206 1.5951 1.5951 1.8557 1.8557 1.8745 1.8745 2.0041 2.0041 2.0246 2.0246 2.2852 2.2852 2.2992 2.2992 2.3145 2.3145 2.3239 2.3239 2.5169 2.5169 2.5247 2.5247 2.5368 2.5368 4.2611 4.2611 4.3342 4.3342 4.3356 4.3356 4.3621 4.3621 4.6225 4.6225 4.6624 4.6624 5.5379 5.5379 5.5550 5.5550 5.9606 5.9606 5.9639 5.9639 9.6571 9.6571 11.5326 11.5326 12.7318 12.7318 14.9343 14.9343 16.6274 16.6274 16.9080 16.9080 17.0595 17.0595 17.0982 17.0982 17.2678 17.2678 17.3241 17.3241 17.5640 17.5641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1813 ( 23312 PWs) bands (ev): -78.3707 -78.3707 -78.3707 -78.3707 -47.1862 -47.1862 -47.1862 -47.1862 -42.7167 -42.7167 -42.7166 -42.7166 -42.7152 -42.7152 -42.7152 -42.7152 -37.9047 -37.9047 -37.9047 -37.9047 -18.2781 -18.2781 -18.1977 -18.1977 -17.5041 -17.5041 -17.4352 -17.4352 -17.4338 -17.4338 -17.4095 -17.4095 -17.4037 -17.4037 -17.4009 -17.4009 -17.2164 -17.2164 -17.2146 -17.2146 -17.1846 -17.1846 -17.1809 -17.1809 -1.8597 -1.8597 -1.6511 -1.6511 -1.0294 -1.0294 -1.0279 -1.0279 -0.8743 -0.8743 -0.8673 -0.8673 -0.2076 -0.2076 -0.1786 -0.1786 -0.0809 -0.0809 -0.0674 -0.0674 0.0778 0.0778 0.1523 0.1523 0.1721 0.1721 0.2863 0.2863 0.4386 0.4386 0.4518 0.4518 0.7481 0.7481 0.7586 0.7586 0.8152 0.8152 0.9665 0.9665 1.2585 1.2585 1.4527 1.4527 1.4537 1.4537 1.5021 1.5021 1.7427 1.7427 1.7579 1.7579 1.7614 1.7614 2.0818 2.0818 2.0992 2.0992 2.2106 2.2106 2.2318 2.2318 2.2681 2.2681 2.3596 2.3596 2.3859 2.3859 2.4532 2.4532 2.4731 2.4731 4.2921 4.2921 4.3422 4.3422 4.3455 4.3455 4.3466 4.3466 4.6309 4.6309 4.6512 4.6512 5.6463 5.6463 5.6595 5.6595 5.8575 5.8575 5.8639 5.8639 9.9961 9.9961 10.8302 10.8302 13.4840 13.4840 14.4715 14.4715 16.7129 16.7129 16.8912 16.8912 16.9822 16.9822 17.1481 17.1481 17.1680 17.1680 17.3840 17.3840 17.6780 17.6780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.9959 0.9959 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 23280 PWs) bands (ev): -78.3707 -78.3707 -78.3707 -78.3707 -47.1862 -47.1862 -47.1862 -47.1862 -42.7168 -42.7168 -42.7166 -42.7166 -42.7152 -42.7152 -42.7152 -42.7152 -37.9047 -37.9047 -37.9046 -37.9046 -18.2715 -18.2715 -18.1266 -18.1266 -17.5334 -17.5334 -17.4807 -17.4807 -17.4600 -17.4600 -17.4295 -17.4295 -17.4111 -17.4111 -17.3616 -17.3616 -17.2248 -17.2248 -17.2234 -17.2234 -17.1760 -17.1760 -17.1719 -17.1719 -1.9166 -1.9166 -1.6760 -1.6760 -0.9955 -0.9955 -0.9309 -0.9309 -0.9189 -0.9189 -0.7715 -0.7715 -0.4426 -0.4426 -0.2048 -0.2048 -0.1166 -0.1166 -0.0366 -0.0366 0.2283 0.2283 0.2502 0.2502 0.2665 0.2665 0.3114 0.3114 0.4471 0.4471 0.5555 0.5555 0.7751 0.7751 0.9219 0.9219 1.0032 1.0032 1.0643 1.0643 1.2020 1.2020 1.2534 1.2534 1.3049 1.3049 1.4832 1.4832 1.5932 1.5932 1.7303 1.7303 1.8395 1.8395 1.9256 1.9256 2.0016 2.0016 2.0710 2.0710 2.1784 2.1784 2.2862 2.2862 2.3330 2.3330 2.4526 2.4526 2.4988 2.4988 2.5267 2.5267 4.2527 4.2527 4.3228 4.3228 4.3409 4.3409 4.3481 4.3481 4.6234 4.6234 4.6452 4.6452 5.5756 5.5756 5.6419 5.6419 5.8423 5.8423 5.9271 5.9271 10.0293 10.0293 11.7471 11.7471 13.0473 13.0473 15.2922 15.2922 15.6166 15.6166 16.0101 16.0101 16.4084 16.4084 16.7726 16.7726 16.8640 16.8640 17.3975 17.3976 17.4612 17.4612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.1813 ( 23298 PWs) bands (ev): -78.3707 -78.3707 -78.3707 -78.3707 -47.1862 -47.1862 -47.1862 -47.1862 -42.7167 -42.7167 -42.7166 -42.7166 -42.7152 -42.7152 -42.7152 -42.7152 -37.9046 -37.9046 -37.9046 -37.9046 -18.2406 -18.2406 -18.1694 -18.1694 -17.4980 -17.4980 -17.4642 -17.4642 -17.4521 -17.4521 -17.4439 -17.4439 -17.4189 -17.4189 -17.3903 -17.3903 -17.2229 -17.2229 -17.2017 -17.2017 -17.1929 -17.1929 -17.1756 -17.1756 -1.8601 -1.8601 -1.7408 -1.7408 -1.0086 -1.0086 -0.9736 -0.9736 -0.8033 -0.8033 -0.7745 -0.7745 -0.4061 -0.4061 -0.3102 -0.3102 -0.0788 -0.0788 -0.0234 -0.0234 0.1287 0.1287 0.2342 0.2342 0.2763 0.2763 0.2966 0.2966 0.4503 0.4503 0.6379 0.6379 0.7203 0.7203 0.8177 0.8177 0.9799 0.9799 0.9941 0.9941 1.2242 1.2242 1.3587 1.3587 1.4282 1.4282 1.5500 1.5500 1.6451 1.6451 1.7177 1.7177 1.9182 1.9182 1.9611 1.9611 2.0390 2.0390 2.0744 2.0744 2.1725 2.1725 2.2692 2.2692 2.3080 2.3080 2.3697 2.3697 2.4158 2.4158 2.4633 2.4633 4.2764 4.2764 4.3200 4.3200 4.3390 4.3390 4.3496 4.3496 4.6249 4.6249 4.6371 4.6371 5.5849 5.5849 5.7194 5.7194 5.7656 5.7656 5.9077 5.9077 10.3421 10.3421 11.1130 11.1130 13.7679 13.7679 14.7834 14.7834 15.6812 15.6812 15.8503 15.8503 16.4983 16.4983 16.7457 16.7457 17.0688 17.0688 17.2704 17.2704 17.5094 17.5094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7489 0.7489 0.0906 0.0906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 23326 PWs) bands (ev): -78.3707 -78.3707 -78.3707 -78.3707 -47.1862 -47.1862 -47.1862 -47.1862 -42.7168 -42.7168 -42.7166 -42.7166 -42.7152 -42.7152 -42.7152 -42.7152 -37.9046 -37.9046 -37.9046 -37.9046 -18.1695 -18.1695 -18.0811 -18.0811 -17.5689 -17.5689 -17.5161 -17.5161 -17.4802 -17.4802 -17.4638 -17.4638 -17.4587 -17.4587 -17.3585 -17.3585 -17.2297 -17.2297 -17.2078 -17.2078 -17.1871 -17.1871 -17.1717 -17.1717 -1.9199 -1.9199 -1.7321 -1.7321 -1.1318 -1.1318 -0.8935 -0.8935 -0.7532 -0.7532 -0.5526 -0.5526 -0.5093 -0.5093 -0.2242 -0.2242 -0.1879 -0.1879 0.0534 0.0534 0.2331 0.2331 0.2954 0.2954 0.3085 0.3085 0.4129 0.4129 0.4545 0.4545 0.6718 0.6718 0.7905 0.7905 0.9009 0.9009 1.0720 1.0720 1.1888 1.1888 1.2814 1.2814 1.3065 1.3065 1.4264 1.4264 1.4828 1.4828 1.5961 1.5961 1.6082 1.6082 1.6427 1.6427 1.8559 1.8559 1.8713 1.8713 2.0203 2.0203 2.0464 2.0464 2.2277 2.2277 2.2979 2.2979 2.3516 2.3516 2.4215 2.4215 2.5274 2.5274 4.2200 4.2200 4.2753 4.2753 4.3122 4.3122 4.3507 4.3507 4.5925 4.5925 4.6269 4.6269 5.6125 5.6125 5.6317 5.6317 5.8432 5.8432 5.8534 5.8534 10.9692 10.9692 12.2577 12.2577 13.7176 13.7176 14.2400 14.2400 14.8990 14.8990 15.6470 15.6470 16.0620 16.0620 16.1931 16.1931 16.2821 16.2821 16.7228 16.7228 17.2181 17.2181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1813 ( 23301 PWs) bands (ev): -78.3707 -78.3707 -78.3707 -78.3707 -47.1862 -47.1862 -47.1862 -47.1862 -42.7167 -42.7167 -42.7166 -42.7166 -42.7152 -42.7152 -42.7152 -42.7152 -37.9046 -37.9046 -37.9046 -37.9046 -18.1491 -18.1491 -18.1051 -18.1051 -17.5664 -17.5664 -17.5426 -17.5426 -17.4736 -17.4736 -17.4625 -17.4625 -17.4209 -17.4209 -17.3711 -17.3711 -17.2221 -17.2221 -17.2047 -17.2047 -17.1901 -17.1901 -17.1850 -17.1850 -1.8839 -1.8839 -1.7933 -1.7933 -1.0495 -1.0495 -0.8712 -0.8712 -0.8001 -0.8001 -0.5689 -0.5689 -0.5028 -0.5028 -0.3171 -0.3171 -0.1304 -0.1304 -0.0170 -0.0170 0.2435 0.2435 0.2502 0.2502 0.3226 0.3226 0.4360 0.4360 0.6207 0.6207 0.7135 0.7135 0.7666 0.7666 0.9247 0.9247 0.9753 0.9753 1.1228 1.1228 1.2363 1.2363 1.2732 1.2732 1.4297 1.4297 1.5178 1.5178 1.5775 1.5775 1.6484 1.6484 1.6828 1.6828 1.7782 1.7782 2.0159 2.0159 2.0381 2.0381 2.1000 2.1000 2.2233 2.2233 2.2819 2.2819 2.3295 2.3295 2.4162 2.4162 2.4397 2.4397 4.2386 4.2386 4.2738 4.2738 4.3191 4.3191 4.3442 4.3442 4.5975 4.5975 4.6147 4.6147 5.6192 5.6192 5.6369 5.6369 5.8330 5.8330 5.8469 5.8469 11.2050 11.2050 11.7943 11.7943 14.1610 14.1610 14.4415 14.4415 14.7324 14.7324 15.5511 15.5511 15.7517 15.7517 16.0203 16.0203 16.5658 16.5658 16.7853 16.7853 17.1866 17.1866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9992 0.9992 0.0007 0.0007 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 23322 PWs) bands (ev): -78.3707 -78.3707 -78.3707 -78.3707 -47.1863 -47.1863 -47.1862 -47.1862 -42.7168 -42.7168 -42.7166 -42.7166 -42.7153 -42.7153 -42.7152 -42.7152 -37.9046 -37.9046 -37.9046 -37.9046 -18.0829 -18.0829 -18.0749 -18.0749 -17.6317 -17.6317 -17.5578 -17.5578 -17.4885 -17.4885 -17.4797 -17.4797 -17.3964 -17.3964 -17.3831 -17.3831 -17.2475 -17.2475 -17.2010 -17.2010 -17.1939 -17.1939 -17.1672 -17.1672 -1.9713 -1.9713 -1.6799 -1.6799 -1.2089 -1.2089 -0.9038 -0.9038 -0.5749 -0.5749 -0.5136 -0.5136 -0.3404 -0.3404 -0.2666 -0.2666 -0.1580 -0.1580 0.0618 0.0618 0.1747 0.1747 0.1798 0.1798 0.2697 0.2697 0.3424 0.3424 0.6626 0.6626 0.7101 0.7101 0.8637 0.8637 0.9206 0.9206 0.9300 0.9300 1.1256 1.1256 1.1422 1.1422 1.3179 1.3179 1.3797 1.3797 1.5173 1.5173 1.5825 1.5825 1.6696 1.6696 1.7974 1.7974 1.8757 1.8757 1.8796 1.8796 1.9902 1.9902 1.9956 1.9956 2.1453 2.1453 2.3099 2.3099 2.3722 2.3722 2.3875 2.3875 2.4847 2.4847 4.1929 4.1929 4.2405 4.2405 4.2964 4.2964 4.3484 4.3484 4.5688 4.5688 4.6190 4.6190 5.5139 5.5139 5.6484 5.6484 5.8057 5.8057 5.9573 5.9573 11.8238 11.8238 12.6084 12.6084 13.0477 13.0477 14.3654 14.3654 14.5318 14.5318 15.3363 15.3363 15.4668 15.4668 16.0363 16.0363 16.2462 16.2462 17.0904 17.0904 17.3553 17.3553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.1813 ( 23340 PWs) bands (ev): -78.3707 -78.3707 -78.3707 -78.3707 -47.1862 -47.1862 -47.1862 -47.1862 -42.7167 -42.7167 -42.7167 -42.7167 -42.7153 -42.7153 -42.7152 -42.7152 -37.9046 -37.9046 -37.9046 -37.9046 -18.0799 -18.0799 -18.0758 -18.0758 -17.6235 -17.6235 -17.5892 -17.5892 -17.4863 -17.4863 -17.4818 -17.4818 -17.3814 -17.3814 -17.3689 -17.3689 -17.2336 -17.2336 -17.1988 -17.1988 -17.1967 -17.1967 -17.1888 -17.1888 -1.9128 -1.9128 -1.7720 -1.7720 -1.0896 -1.0896 -0.8395 -0.8395 -0.7664 -0.7664 -0.5994 -0.5994 -0.4043 -0.4043 -0.2387 -0.2387 -0.1336 -0.1336 -0.0633 -0.0633 0.1599 0.1599 0.2422 0.2422 0.5212 0.5212 0.5548 0.5548 0.7148 0.7148 0.7664 0.7664 0.8179 0.8179 0.8734 0.8734 0.9360 0.9360 0.9904 0.9904 1.1041 1.1041 1.2484 1.2484 1.4037 1.4037 1.5051 1.5051 1.6088 1.6088 1.6342 1.6342 1.7022 1.7022 1.7835 1.7835 1.9413 1.9413 1.9779 1.9779 2.0675 2.0675 2.1625 2.1625 2.3421 2.3421 2.3781 2.3781 2.3912 2.3912 2.4247 2.4247 4.2152 4.2152 4.2454 4.2454 4.3073 4.3073 4.3384 4.3384 4.5792 4.5792 4.6051 4.6051 5.6236 5.6236 5.6967 5.6967 5.7753 5.7753 5.8455 5.8455 11.9479 11.9479 12.3001 12.3001 13.3251 13.3251 13.9125 13.9125 15.0455 15.0455 15.3828 15.3828 15.7234 15.7234 15.8920 15.8920 16.5139 16.5139 16.5515 16.5516 17.0328 17.0328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9407 0.9407 0.0467 0.0467 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 23285 PWs) bands (ev): -78.3707 -78.3707 -78.3707 -78.3707 -47.1862 -47.1862 -47.1862 -47.1862 -42.7168 -42.7168 -42.7166 -42.7166 -42.7152 -42.7152 -42.7152 -42.7152 -37.9046 -37.9046 -37.9046 -37.9046 -18.1996 -18.1996 -18.0921 -18.0921 -17.5231 -17.5231 -17.5093 -17.5093 -17.4850 -17.4850 -17.4790 -17.4790 -17.4497 -17.4497 -17.3593 -17.3593 -17.2184 -17.2184 -17.2143 -17.2143 -17.1839 -17.1839 -17.1739 -17.1739 -1.8549 -1.8549 -1.7984 -1.7984 -1.0374 -1.0374 -0.8428 -0.8428 -0.7898 -0.7898 -0.7870 -0.7870 -0.5095 -0.5095 -0.2082 -0.2082 -0.0729 -0.0729 -0.0073 -0.0073 0.1447 0.1447 0.2031 0.2031 0.4190 0.4190 0.4421 0.4421 0.5666 0.5666 0.6518 0.6518 0.7161 0.7161 0.8113 0.8113 1.0851 1.0851 1.1728 1.1728 1.2456 1.2456 1.3123 1.3123 1.4810 1.4810 1.4977 1.4977 1.5981 1.5981 1.6054 1.6054 1.7194 1.7194 1.7897 1.7897 1.9314 1.9314 2.0053 2.0053 2.0590 2.0590 2.1985 2.1985 2.3531 2.3531 2.3633 2.3633 2.4508 2.4508 2.5258 2.5258 4.2312 4.2312 4.2954 4.2954 4.3166 4.3166 4.3481 4.3481 4.6028 4.6028 4.6292 4.6292 5.6437 5.6437 5.6879 5.6879 5.7674 5.7674 5.8564 5.8564 10.6797 10.6797 12.1077 12.1077 13.5726 13.5726 14.6793 14.6793 15.2232 15.2232 15.4486 15.4486 15.9074 15.9074 16.2559 16.2559 16.4651 16.4651 16.8092 16.8092 17.6487 17.6487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9679 0.9679 0.0803 0.0803 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1813 ( 23296 PWs) bands (ev): -78.3707 -78.3707 -78.3707 -78.3707 -47.1862 -47.1862 -47.1862 -47.1862 -42.7167 -42.7167 -42.7166 -42.7166 -42.7152 -42.7152 -42.7152 -42.7152 -37.9046 -37.9046 -37.9046 -37.9046 -18.1746 -18.1746 -18.1231 -18.1231 -17.5280 -17.5280 -17.5191 -17.5191 -17.4858 -17.4858 -17.4563 -17.4563 -17.4333 -17.4333 -17.3705 -17.3705 -17.2118 -17.2118 -17.2057 -17.2057 -17.1983 -17.1983 -17.1809 -17.1809 -1.8490 -1.8490 -1.8002 -1.8002 -0.9996 -0.9996 -0.9775 -0.9775 -0.7756 -0.7756 -0.6412 -0.6412 -0.5159 -0.5159 -0.2951 -0.2951 -0.0492 -0.0492 0.0541 0.0541 0.1002 0.1002 0.1499 0.1499 0.3541 0.3541 0.3829 0.3829 0.6662 0.6662 0.6764 0.6764 0.7963 0.7963 0.8866 0.8866 0.9689 0.9689 1.1109 1.1109 1.2725 1.2725 1.3587 1.3587 1.4017 1.4017 1.4221 1.4221 1.6229 1.6229 1.6401 1.6401 1.7927 1.7927 1.8825 1.8825 1.9738 1.9738 2.0026 2.0026 2.0881 2.0881 2.2400 2.2400 2.2558 2.2558 2.3267 2.3267 2.4296 2.4296 2.4747 2.4747 4.2520 4.2520 4.2901 4.2901 4.3186 4.3186 4.3487 4.3487 4.6041 4.6041 4.6201 4.6201 5.6426 5.6426 5.6987 5.6987 5.7525 5.7525 5.8587 5.8587 10.9583 10.9583 11.5604 11.5604 14.2134 14.2134 14.8830 14.8830 14.9194 14.9194 15.3595 15.3595 15.5470 15.5470 15.9412 15.9412 16.8982 16.8982 17.1644 17.1644 17.3437 17.3437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9316 0.9316 0.2077 0.2077 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 23307 PWs) bands (ev): -78.3707 -78.3707 -78.3707 -78.3707 -47.1863 -47.1863 -47.1862 -47.1862 -42.7168 -42.7168 -42.7166 -42.7166 -42.7153 -42.7153 -42.7152 -42.7152 -37.9046 -37.9046 -37.9046 -37.9046 -18.1004 -18.1004 -18.0599 -18.0599 -17.6026 -17.6026 -17.5530 -17.5530 -17.5166 -17.5166 -17.4875 -17.4875 -17.4136 -17.4136 -17.3654 -17.3654 -17.2378 -17.2378 -17.2098 -17.2098 -17.1953 -17.1953 -17.1629 -17.1629 -1.9078 -1.9078 -1.7571 -1.7571 -1.0996 -1.0996 -0.8438 -0.8438 -0.6624 -0.6624 -0.5683 -0.5683 -0.5128 -0.5128 -0.2639 -0.2639 -0.0747 -0.0747 0.0731 0.0731 0.1987 0.1987 0.2296 0.2296 0.2985 0.2985 0.3861 0.3861 0.5343 0.5343 0.6952 0.6952 0.7895 0.7895 0.9285 0.9285 0.9934 0.9934 1.0679 1.0679 1.1617 1.1617 1.3508 1.3508 1.4389 1.4389 1.5309 1.5309 1.6011 1.6011 1.6912 1.6912 1.7433 1.7433 1.8219 1.8219 1.8878 1.8878 1.9661 1.9661 2.0192 2.0192 2.2443 2.2443 2.3061 2.3061 2.3349 2.3349 2.3925 2.3925 2.4796 2.4796 4.1977 4.1977 4.2538 4.2538 4.2878 4.2878 4.3417 4.3417 4.5654 4.5654 4.6165 4.6165 5.5596 5.5596 5.7144 5.7144 5.7622 5.7622 5.9064 5.9064 11.6578 11.6578 12.5567 12.5567 13.4970 13.4970 14.3246 14.3246 14.5887 14.5887 14.7577 14.7577 15.5553 15.5553 15.8843 15.8843 16.3202 16.3202 17.0881 17.0881 17.5857 17.5857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8111 0.8111 0.1137 0.1137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811 0.1813 ( 23320 PWs) bands (ev): -78.3707 -78.3707 -78.3707 -78.3707 -47.1862 -47.1862 -47.1862 -47.1862 -42.7167 -42.7167 -42.7167 -42.7167 -42.7153 -42.7153 -42.7152 -42.7152 -37.9046 -37.9046 -37.9046 -37.9046 -18.0891 -18.0891 -18.0704 -18.0704 -17.5933 -17.5933 -17.5780 -17.5780 -17.5095 -17.5095 -17.5035 -17.5035 -17.3872 -17.3872 -17.3624 -17.3624 -17.2186 -17.2186 -17.2075 -17.2075 -17.1945 -17.1945 -17.1907 -17.1907 -1.8702 -1.8702 -1.8033 -1.8033 -1.1280 -1.1280 -0.8262 -0.8262 -0.6641 -0.6641 -0.5432 -0.5432 -0.4307 -0.4307 -0.3495 -0.3495 -0.0319 -0.0319 0.0119 0.0119 0.1323 0.1323 0.2663 0.2663 0.3203 0.3203 0.4075 0.4075 0.6440 0.6440 0.6581 0.6581 0.7968 0.7968 0.8944 0.8944 0.9504 0.9504 1.1066 1.1066 1.2176 1.2176 1.2649 1.2649 1.4369 1.4369 1.5357 1.5357 1.6257 1.6257 1.6564 1.6564 1.6882 1.6882 1.8027 1.8027 1.8963 1.8963 1.9217 1.9217 2.0869 2.0869 2.2683 2.2683 2.3125 2.3125 2.3576 2.3576 2.4189 2.4189 2.4382 2.4382 4.2184 4.2184 4.2476 4.2476 4.2910 4.2910 4.3390 4.3390 4.5690 4.5690 4.6034 4.6034 5.5528 5.5528 5.6235 5.6235 5.8481 5.8481 5.9213 5.9213 11.8914 11.8914 12.1309 12.1309 13.7394 13.7394 14.0828 14.0828 14.8210 14.8210 15.0634 15.0634 15.2774 15.2774 16.0320 16.0320 16.5000 16.5000 16.7522 16.7522 17.2154 17.2154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 23367 PWs) bands (ev): -78.3707 -78.3707 -78.3707 -78.3707 -47.1863 -47.1863 -47.1862 -47.1862 -42.7168 -42.7168 -42.7166 -42.7166 -42.7153 -42.7153 -42.7152 -42.7152 -37.9046 -37.9046 -37.9046 -37.9046 -18.0556 -18.0556 -18.0534 -18.0534 -17.5993 -17.5993 -17.5646 -17.5646 -17.5635 -17.5635 -17.5089 -17.5089 -17.3761 -17.3761 -17.3729 -17.3729 -17.2446 -17.2446 -17.2099 -17.2099 -17.2082 -17.2082 -17.1535 -17.1535 -1.8349 -1.8349 -1.8308 -1.8308 -0.9944 -0.9944 -0.7021 -0.7021 -0.6962 -0.6962 -0.6698 -0.6698 -0.4685 -0.4685 -0.4681 -0.4681 0.0359 0.0359 0.0382 0.0382 0.1587 0.1587 0.3134 0.3134 0.4420 0.4420 0.4445 0.4445 0.6397 0.6397 0.6499 0.6499 0.6568 0.6568 0.7848 0.7848 0.8382 0.8382 0.8416 0.8416 1.4023 1.4023 1.4196 1.4196 1.4297 1.4297 1.5383 1.5383 1.6749 1.6749 1.6766 1.6766 1.6855 1.6855 1.8624 1.8624 1.8927 1.8927 1.9106 1.9106 2.1202 2.1202 2.2864 2.2864 2.3016 2.3016 2.3685 2.3685 2.3766 2.3766 2.3838 2.3838 4.1874 4.1874 4.2537 4.2537 4.2627 4.2627 4.3323 4.3323 4.5478 4.5478 4.6096 4.6096 5.6213 5.6213 5.6300 5.6300 5.8488 5.8488 5.8573 5.8573 12.1122 12.1122 12.6944 12.6944 13.6184 13.6184 13.6876 13.6876 14.6836 14.6836 14.8241 14.8241 14.8695 14.8695 15.9413 15.9413 15.9608 15.9608 17.6548 17.6548 18.1055 18.1056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9995 0.9995 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1813 ( 23319 PWs) bands (ev): -78.3707 -78.3707 -78.3707 -78.3707 -47.1862 -47.1862 -47.1862 -47.1862 -42.7167 -42.7167 -42.7167 -42.7167 -42.7153 -42.7153 -42.7153 -42.7153 -37.9046 -37.9046 -37.9046 -37.9046 -18.0550 -18.0550 -18.0529 -18.0529 -17.5712 -17.5712 -17.5689 -17.5689 -17.5653 -17.5653 -17.5537 -17.5537 -17.3656 -17.3656 -17.3636 -17.3636 -17.2151 -17.2151 -17.2126 -17.2126 -17.1975 -17.1975 -17.1891 -17.1891 -1.8382 -1.8382 -1.8346 -1.8346 -1.1180 -1.1180 -0.7492 -0.7492 -0.7471 -0.7471 -0.3634 -0.3634 -0.3519 -0.3519 -0.3485 -0.3485 0.0087 0.0087 0.0194 0.0194 0.0235 0.0235 0.3238 0.3238 0.4141 0.4141 0.4188 0.4188 0.4217 0.4217 0.5431 0.5431 0.5450 0.5450 0.9153 0.9153 0.9170 0.9170 0.9586 0.9586 1.4102 1.4102 1.4366 1.4366 1.4408 1.4408 1.5389 1.5389 1.6840 1.6840 1.6905 1.6905 1.6991 1.6991 1.7770 1.7770 1.8322 1.8322 1.8376 1.8376 2.1646 2.1646 2.3510 2.3510 2.3596 2.3596 2.3745 2.3745 2.3817 2.3817 2.4056 2.4056 4.2049 4.2049 4.2351 4.2351 4.2671 4.2671 4.3308 4.3308 4.5492 4.5492 4.5933 4.5933 5.5062 5.5062 5.5214 5.5214 5.9531 5.9531 5.9650 5.9650 12.2828 12.2828 12.3865 12.3865 13.7511 13.7511 13.8240 13.8240 14.4247 14.4247 14.4933 14.4933 15.3958 15.3958 16.3270 16.3270 16.4373 16.4373 16.4611 16.4611 17.5952 17.6047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.1925 0.1813 ( 23298 PWs) bands (ev): -78.3707 -78.3707 -78.3707 -78.3707 -47.1862 -47.1862 -47.1862 -47.1862 -42.7167 -42.7167 -42.7166 -42.7166 -42.7152 -42.7152 -42.7152 -42.7152 -37.9046 -37.9046 -37.9046 -37.9046 -18.2406 -18.2406 -18.1694 -18.1694 -17.4980 -17.4980 -17.4642 -17.4642 -17.4521 -17.4521 -17.4439 -17.4439 -17.4189 -17.4189 -17.3903 -17.3903 -17.2229 -17.2229 -17.2017 -17.2017 -17.1929 -17.1929 -17.1756 -17.1756 -1.8601 -1.8601 -1.7408 -1.7408 -1.0086 -1.0086 -0.9736 -0.9736 -0.8033 -0.8033 -0.7745 -0.7745 -0.4061 -0.4061 -0.3102 -0.3102 -0.0788 -0.0788 -0.0234 -0.0234 0.1287 0.1287 0.2342 0.2342 0.2763 0.2763 0.2966 0.2966 0.4503 0.4503 0.6379 0.6379 0.7203 0.7203 0.8177 0.8177 0.9799 0.9799 0.9941 0.9941 1.2242 1.2242 1.3587 1.3587 1.4282 1.4282 1.5500 1.5500 1.6451 1.6451 1.7177 1.7177 1.9182 1.9182 1.9611 1.9611 2.0390 2.0390 2.0744 2.0744 2.1725 2.1725 2.2692 2.2692 2.3080 2.3080 2.3697 2.3697 2.4158 2.4158 2.4633 2.4633 4.2764 4.2764 4.3200 4.3200 4.3390 4.3390 4.3496 4.3496 4.6249 4.6249 4.6371 4.6371 5.5849 5.5849 5.7194 5.7194 5.7656 5.7656 5.9077 5.9077 10.3421 10.3421 11.1130 11.1130 13.7679 13.7679 14.7834 14.7834 15.6812 15.6812 15.8503 15.8503 16.4983 16.4983 16.7457 16.7457 17.0688 17.0688 17.2703 17.2703 17.5093 17.5094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7489 0.7489 0.0906 0.0906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3849 0.1813 ( 23301 PWs) bands (ev): -78.3707 -78.3707 -78.3707 -78.3707 -47.1862 -47.1862 -47.1862 -47.1862 -42.7167 -42.7167 -42.7166 -42.7166 -42.7152 -42.7152 -42.7152 -42.7152 -37.9046 -37.9046 -37.9046 -37.9046 -18.1491 -18.1491 -18.1051 -18.1051 -17.5664 -17.5664 -17.5426 -17.5426 -17.4736 -17.4736 -17.4625 -17.4625 -17.4209 -17.4209 -17.3711 -17.3711 -17.2221 -17.2221 -17.2047 -17.2047 -17.1901 -17.1901 -17.1850 -17.1850 -1.8839 -1.8839 -1.7933 -1.7933 -1.0495 -1.0495 -0.8712 -0.8712 -0.8001 -0.8001 -0.5689 -0.5689 -0.5028 -0.5028 -0.3171 -0.3171 -0.1304 -0.1304 -0.0170 -0.0170 0.2435 0.2435 0.2502 0.2502 0.3226 0.3226 0.4360 0.4360 0.6207 0.6207 0.7135 0.7135 0.7666 0.7666 0.9247 0.9247 0.9753 0.9753 1.1228 1.1228 1.2363 1.2363 1.2732 1.2732 1.4297 1.4297 1.5178 1.5178 1.5775 1.5775 1.6484 1.6484 1.6828 1.6828 1.7782 1.7782 2.0159 2.0159 2.0381 2.0381 2.1000 2.1000 2.2233 2.2233 2.2819 2.2819 2.3295 2.3295 2.4162 2.4162 2.4397 2.4397 4.2386 4.2386 4.2738 4.2738 4.3191 4.3191 4.3442 4.3442 4.5975 4.5975 4.6147 4.6147 5.6192 5.6192 5.6369 5.6369 5.8330 5.8330 5.8469 5.8469 11.2050 11.2050 11.7943 11.7943 14.1610 14.1610 14.4415 14.4415 14.7324 14.7324 15.5511 15.5511 15.7517 15.7517 16.0203 16.0203 16.5658 16.5658 16.7852 16.7852 17.1865 17.1865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9992 0.9992 0.0007 0.0007 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1667-0.2887 0.1813 ( 23296 PWs) bands (ev): -78.3707 -78.3707 -78.3707 -78.3707 -47.1862 -47.1862 -47.1862 -47.1862 -42.7167 -42.7167 -42.7166 -42.7166 -42.7152 -42.7152 -42.7152 -42.7152 -37.9046 -37.9046 -37.9046 -37.9046 -18.1765 -18.1765 -18.1214 -18.1214 -17.5391 -17.5391 -17.5042 -17.5042 -17.4707 -17.4707 -17.4673 -17.4673 -17.4316 -17.4316 -17.3825 -17.3825 -17.2261 -17.2261 -17.2058 -17.2058 -17.1850 -17.1850 -17.1773 -17.1773 -1.8444 -1.8444 -1.8355 -1.8355 -1.0409 -1.0409 -0.8552 -0.8552 -0.7449 -0.7449 -0.5941 -0.5941 -0.5088 -0.5088 -0.4048 -0.4048 -0.0331 -0.0331 -0.0088 -0.0088 0.1189 0.1189 0.2040 0.2040 0.4060 0.4060 0.4294 0.4294 0.4766 0.4766 0.6665 0.6665 0.7524 0.7524 0.8035 0.8035 1.1131 1.1131 1.1292 1.1292 1.2172 1.2172 1.2963 1.2963 1.3234 1.3234 1.5163 1.5163 1.6440 1.6440 1.6709 1.6709 1.7921 1.7921 1.8447 1.8447 1.9855 1.9855 2.0728 2.0728 2.1549 2.1549 2.2329 2.2329 2.3021 2.3021 2.3795 2.3795 2.3915 2.3915 2.4100 2.4100 4.2453 4.2453 4.2876 4.2876 4.3247 4.3247 4.3397 4.3397 4.6031 4.6031 4.6190 4.6190 5.5331 5.5331 5.6497 5.6497 5.7817 5.7817 5.9618 5.9618 10.9259 10.9259 11.6252 11.6252 14.2211 14.2211 14.5984 14.5984 15.2057 15.2057 15.3649 15.3649 15.6336 15.6336 15.8655 15.8655 16.6719 16.6719 17.2218 17.2218 17.5873 17.5873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0297 0.0297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811-0.0000 ( 23307 PWs) bands (ev): -78.3707 -78.3707 -78.3707 -78.3707 -47.1863 -47.1863 -47.1862 -47.1862 -42.7168 -42.7168 -42.7166 -42.7166 -42.7153 -42.7153 -42.7152 -42.7152 -37.9046 -37.9046 -37.9046 -37.9046 -18.1004 -18.1004 -18.0599 -18.0599 -17.6026 -17.6026 -17.5530 -17.5530 -17.5166 -17.5166 -17.4875 -17.4875 -17.4136 -17.4136 -17.3654 -17.3654 -17.2378 -17.2378 -17.2098 -17.2098 -17.1953 -17.1953 -17.1629 -17.1629 -1.9078 -1.9078 -1.7571 -1.7571 -1.0996 -1.0996 -0.8438 -0.8438 -0.6624 -0.6624 -0.5683 -0.5683 -0.5128 -0.5128 -0.2639 -0.2639 -0.0747 -0.0747 0.0731 0.0731 0.1987 0.1987 0.2296 0.2296 0.2985 0.2985 0.3861 0.3861 0.5343 0.5343 0.6952 0.6952 0.7895 0.7895 0.9285 0.9285 0.9934 0.9934 1.0679 1.0679 1.1617 1.1617 1.3508 1.3508 1.4389 1.4389 1.5309 1.5309 1.6011 1.6011 1.6912 1.6912 1.7433 1.7433 1.8219 1.8219 1.8878 1.8878 1.9661 1.9661 2.0192 2.0192 2.2443 2.2443 2.3061 2.3061 2.3349 2.3349 2.3925 2.3925 2.4796 2.4796 4.1977 4.1977 4.2538 4.2538 4.2878 4.2878 4.3417 4.3417 4.5654 4.5654 4.6165 4.6165 5.5596 5.5596 5.7144 5.7144 5.7622 5.7622 5.9064 5.9064 11.6578 11.6578 12.5567 12.5567 13.4970 13.4970 14.3246 14.3246 14.5887 14.5887 14.7577 14.7577 15.5553 15.5553 15.8843 15.8843 16.3202 16.3202 17.0881 17.0881 17.5857 17.5857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8111 0.8111 0.1137 0.1137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1667-0.4811 0.1813 ( 23320 PWs) bands (ev): -78.3707 -78.3707 -78.3707 -78.3707 -47.1862 -47.1862 -47.1862 -47.1862 -42.7167 -42.7167 -42.7166 -42.7166 -42.7153 -42.7153 -42.7152 -42.7152 -37.9046 -37.9046 -37.9046 -37.9046 -18.0911 -18.0911 -18.0691 -18.0691 -17.5997 -17.5997 -17.5659 -17.5659 -17.5176 -17.5176 -17.4895 -17.4895 -17.3914 -17.3914 -17.3699 -17.3699 -17.2328 -17.2328 -17.2163 -17.2163 -17.1922 -17.1922 -17.1691 -17.1691 -1.8814 -1.8814 -1.7967 -1.7967 -0.9533 -0.9533 -0.9331 -0.9331 -0.7973 -0.7973 -0.6219 -0.6219 -0.3959 -0.3959 -0.2826 -0.2826 -0.0225 -0.0225 0.0938 0.0938 0.1325 0.1325 0.1810 0.1810 0.3943 0.3943 0.5305 0.5305 0.6237 0.6237 0.6646 0.6646 0.7167 0.7167 0.8945 0.8945 0.9511 0.9511 1.0093 1.0093 1.1688 1.1688 1.3343 1.3343 1.3892 1.3892 1.5203 1.5203 1.5594 1.5594 1.6650 1.6650 1.7327 1.7327 1.7865 1.7865 1.9412 1.9412 1.9948 1.9948 2.1759 2.1759 2.2217 2.2217 2.3021 2.3021 2.3670 2.3670 2.3862 2.3862 2.4203 2.4203 4.2112 4.2112 4.2565 4.2565 4.3034 4.3034 4.3237 4.3237 4.5767 4.5767 4.5999 4.5999 5.5663 5.5663 5.7078 5.7078 5.7484 5.7484 5.9107 5.9107 11.7487 11.7487 12.3457 12.3457 13.6403 13.6403 14.1864 14.1864 14.8468 14.8468 14.9583 14.9583 15.2964 15.2964 16.0943 16.0943 16.2881 16.2881 16.6985 16.6985 17.4519 17.4519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8747 0.8747 0.2616 0.2616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4811-0.1813 ( 23320 PWs) bands (ev): -78.3707 -78.3707 -78.3707 -78.3707 -47.1862 -47.1862 -47.1862 -47.1862 -42.7167 -42.7167 -42.7167 -42.7167 -42.7153 -42.7153 -42.7152 -42.7152 -37.9046 -37.9046 -37.9046 -37.9046 -18.0891 -18.0891 -18.0704 -18.0704 -17.5933 -17.5933 -17.5780 -17.5780 -17.5095 -17.5095 -17.5035 -17.5035 -17.3872 -17.3872 -17.3624 -17.3624 -17.2186 -17.2186 -17.2075 -17.2075 -17.1945 -17.1945 -17.1907 -17.1907 -1.8702 -1.8702 -1.8033 -1.8033 -1.1280 -1.1280 -0.8262 -0.8262 -0.6641 -0.6641 -0.5432 -0.5432 -0.4307 -0.4307 -0.3495 -0.3495 -0.0319 -0.0319 0.0119 0.0119 0.1323 0.1323 0.2663 0.2663 0.3203 0.3203 0.4075 0.4075 0.6440 0.6440 0.6581 0.6581 0.7968 0.7968 0.8944 0.8944 0.9504 0.9504 1.1066 1.1066 1.2176 1.2176 1.2649 1.2649 1.4369 1.4369 1.5357 1.5357 1.6257 1.6257 1.6564 1.6564 1.6882 1.6882 1.8027 1.8027 1.8963 1.8963 1.9217 1.9217 2.0869 2.0869 2.2683 2.2683 2.3125 2.3125 2.3576 2.3576 2.4189 2.4189 2.4382 2.4382 4.2184 4.2184 4.2476 4.2476 4.2910 4.2910 4.3390 4.3390 4.5690 4.5690 4.6034 4.6034 5.5528 5.5528 5.6235 5.6235 5.8481 5.8481 5.9213 5.9213 11.8914 11.8914 12.1309 12.1309 13.7394 13.7394 14.0828 14.0828 14.8210 14.8210 15.0634 15.0634 15.2774 15.2774 16.0320 16.0320 16.5000 16.5000 16.7522 16.7522 17.2154 17.2155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0962-0.1813 ( 23320 PWs) bands (ev): -78.3707 -78.3707 -78.3707 -78.3707 -47.1862 -47.1862 -47.1862 -47.1862 -42.7167 -42.7167 -42.7166 -42.7166 -42.7153 -42.7153 -42.7152 -42.7152 -37.9046 -37.9046 -37.9046 -37.9046 -18.0911 -18.0911 -18.0691 -18.0691 -17.5997 -17.5997 -17.5659 -17.5659 -17.5176 -17.5176 -17.4895 -17.4895 -17.3914 -17.3914 -17.3699 -17.3699 -17.2328 -17.2328 -17.2163 -17.2163 -17.1922 -17.1922 -17.1691 -17.1691 -1.8814 -1.8814 -1.7967 -1.7967 -0.9533 -0.9533 -0.9331 -0.9331 -0.7973 -0.7973 -0.6219 -0.6219 -0.3959 -0.3959 -0.2826 -0.2826 -0.0225 -0.0225 0.0938 0.0938 0.1325 0.1325 0.1810 0.1810 0.3943 0.3943 0.5305 0.5305 0.6237 0.6237 0.6646 0.6646 0.7167 0.7167 0.8945 0.8945 0.9511 0.9511 1.0093 1.0093 1.1688 1.1688 1.3343 1.3343 1.3892 1.3892 1.5203 1.5203 1.5594 1.5594 1.6650 1.6650 1.7327 1.7327 1.7865 1.7865 1.9412 1.9412 1.9948 1.9948 2.1759 2.1759 2.2217 2.2217 2.3021 2.3021 2.3670 2.3670 2.3862 2.3862 2.4203 2.4203 4.2112 4.2112 4.2565 4.2565 4.3034 4.3034 4.3237 4.3237 4.5767 4.5767 4.5999 4.5999 5.5663 5.5663 5.7078 5.7078 5.7484 5.7484 5.9107 5.9107 11.7487 11.7487 12.3457 12.3457 13.6403 13.6403 14.1864 14.1864 14.8468 14.8468 14.9583 14.9583 15.2964 15.2964 16.0943 16.0943 16.2881 16.2881 16.6985 16.6985 17.4519 17.4519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8747 0.8747 0.2616 0.2616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.3333-0.5774 0.1813 ( 23319 PWs) bands (ev): -78.3707 -78.3707 -78.3707 -78.3707 -47.1862 -47.1862 -47.1862 -47.1862 -42.7167 -42.7167 -42.7167 -42.7167 -42.7153 -42.7153 -42.7153 -42.7153 -37.9046 -37.9046 -37.9046 -37.9046 -18.0555 -18.0555 -18.0533 -18.0533 -17.5942 -17.5942 -17.5661 -17.5661 -17.5641 -17.5641 -17.5167 -17.5167 -17.3739 -17.3739 -17.3721 -17.3721 -17.2384 -17.2384 -17.2108 -17.2108 -17.2085 -17.2085 -17.1569 -17.1569 -1.8284 -1.8284 -1.8236 -1.8236 -1.0001 -1.0001 -0.8217 -0.8217 -0.8207 -0.8207 -0.6697 -0.6697 -0.2801 -0.2801 -0.2718 -0.2718 -0.0299 -0.0299 -0.0260 -0.0260 0.2065 0.2065 0.3586 0.3586 0.4323 0.4323 0.4341 0.4341 0.4482 0.4482 0.6836 0.6836 0.6845 0.6845 0.8852 0.8852 0.8996 0.8996 0.9570 0.9570 1.2458 1.2458 1.2556 1.2556 1.3968 1.3968 1.4515 1.4515 1.6846 1.6846 1.7117 1.7117 1.7205 1.7205 1.8809 1.8809 1.8868 1.8868 1.8908 1.8908 2.2567 2.2567 2.2728 2.2728 2.3073 2.3073 2.3156 2.3156 2.4021 2.4021 2.4148 2.4148 4.1963 4.1963 4.2544 4.2544 4.2850 4.2850 4.3108 4.3108 4.5633 4.5633 4.5899 4.5899 5.6227 5.6227 5.6271 5.6271 5.8466 5.8466 5.8507 5.8507 12.0473 12.0473 12.7104 12.7104 13.7257 13.7257 13.7864 13.7864 14.5166 14.5166 14.6123 14.6123 15.1223 15.1223 16.2451 16.2451 16.2523 16.2523 16.6350 16.6350 17.7564 17.7673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996 0.9996 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7343 ev ! total energy = -1144.73309105 Ry Harris-Foulkes estimate = -1144.73309105 Ry estimated scf accuracy < 6.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -573.76437874 Ry hartree contribution = 354.55385963 Ry xc contribution = -190.05195197 Ry ewald contribution = -735.46982040 Ry smearing contrib. (-TS) = -0.00079958 Ry convergence has been achieved in 21 iterations Writing output data file LiAlPdF6.save init_run : 10.35s CPU 10.66s WALL ( 1 calls) electrons : 525.73s CPU 545.34s WALL ( 1 calls) Called by init_run: wfcinit : 9.32s CPU 9.44s WALL ( 1 calls) potinit : 0.13s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 437.46s CPU 451.18s WALL ( 21 calls) sum_band : 82.92s CPU 85.83s WALL ( 21 calls) v_of_rho : 0.31s CPU 0.31s WALL ( 22 calls) v_h : 0.04s CPU 0.02s WALL ( 22 calls) v_xc : 0.27s CPU 0.29s WALL ( 22 calls) newd : 4.65s CPU 7.74s WALL ( 22 calls) mix_rho : 0.35s CPU 0.35s WALL ( 21 calls) Called by c_bands: init_us_2 : 2.03s CPU 2.06s WALL ( 946 calls) cegterg : 415.34s CPU 428.38s WALL ( 462 calls) Called by sum_band: sum_band:bec : 3.29s CPU 3.33s WALL ( 462 calls) addusdens : 3.76s CPU 6.29s WALL ( 21 calls) Called by *egterg: h_psi : 300.57s CPU 302.23s WALL ( 1238 calls) s_psi : 25.73s CPU 25.71s WALL ( 1238 calls) g_psi : 0.87s CPU 0.86s WALL ( 754 calls) cdiaghg : 31.36s CPU 31.76s WALL ( 1216 calls) cegterg:over : 21.12s CPU 21.17s WALL ( 754 calls) cegterg:upda : 17.37s CPU 17.33s WALL ( 754 calls) cegterg:last : 9.38s CPU 9.34s WALL ( 462 calls) cdiaghg:chol : 2.00s CPU 2.01s WALL ( 1216 calls) cdiaghg:inve : 1.43s CPU 1.47s WALL ( 1216 calls) cdiaghg:para : 2.66s CPU 2.65s WALL ( 2432 calls) Called by h_psi: h_psi:vloc : 249.20s CPU 250.82s WALL ( 1238 calls) h_psi:vnl : 48.52s CPU 48.57s WALL ( 1238 calls) add_vuspsi : 23.38s CPU 23.42s WALL ( 1238 calls) General routines calbec : 36.70s CPU 36.68s WALL ( 1700 calls) fft : 0.60s CPU 0.62s WALL ( 666 calls) ffts : 0.11s CPU 0.12s WALL ( 172 calls) fftw : 286.99s CPU 289.19s WALL ( 776248 calls) interpolate : 0.28s CPU 0.29s WALL ( 172 calls) Parallel routines fft_scatter : 72.80s CPU 73.46s WALL ( 777086 calls) PWSCF : 9m 8.89s CPU 9m32.09s WALL This run was terminated on: 19:33:52 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=