Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:45: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 36 10 2916 2916 404 Max 37 37 11 2927 2927 418 Sum 2647 2647 721 210377 210377 29475 bravais-lattice index = 14 lattice parameter (alat) = 9.6455 a.u. unit-cell volume = 1488.5890 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 138.00 number of Kohn-Sham states= 166 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 9.645539 celldm(2)= 1.000000 celldm(3)= 1.915423 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 1.915423 ) 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 0.522078 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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. # 3 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. # 4 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 Cr 14.00 51.99610 Cr( 1.00) F 7.00 18.99840 F( 1.00) Li 3.00 6.94100 Li( 1.00) Ca 10.00 40.07800 Ca( 1.00) 12 Sym. Ops., with inversion, found ( 6 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9577113 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9577113 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9577113 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9577113 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9577113 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9577113 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 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_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 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_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. 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 = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1740260), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1740260), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1740260), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1740260), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1740260), wk = 0.0408163 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1740260), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1740260), wk = 0.0408163 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1740260), wk = 0.0408163 k( 17) = ( -0.1428571 -0.2474358 0.1740260), wk = 0.0408163 k( 18) = ( -0.1428571 -0.4123930 0.1740260), wk = 0.0816327 k( 19) = ( -0.1428571 -0.5773503 0.1740260), wk = 0.0408163 k( 20) = ( -0.2857143 -0.4948717 0.1740260), wk = 0.0408163 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0408163 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0408163 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0408163 k( 17) = ( -0.1428571 -0.1428571 0.3333333), wk = 0.0408163 k( 18) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0816327 k( 19) = ( -0.1428571 -0.4285714 0.3333333), wk = 0.0408163 k( 20) = ( -0.2857143 -0.2857143 0.3333333), wk = 0.0408163 Dense grid: 210377 G-vectors FFT dimensions: ( 64, 64, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.87 Mb ( 740, 166) NL pseudopotentials 1.87 Mb ( 370, 332) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2925) G-vector shells 0.01 Mb ( 1404) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.50 Mb ( 740, 664) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 1.68 Mb ( 332, 2, 166) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 137.97824, renormalised to 138.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 12.4 secs per-process dynamical memory: 96.7 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.3 total cpu time spent up to now is 45.3 secs total energy = -1103.62535660 Ry Harris-Foulkes estimate = -1110.38757376 Ry estimated scf accuracy < 8.03006583 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-03, avg # of iterations = 5.0 total cpu time spent up to now is 78.2 secs total energy = -1097.86794708 Ry Harris-Foulkes estimate = -1123.52276521 Ry estimated scf accuracy < 93.93058200 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-03, avg # of iterations = 3.0 total cpu time spent up to now is 101.9 secs total energy = -1109.06244938 Ry Harris-Foulkes estimate = -1109.19728903 Ry estimated scf accuracy < 0.75632295 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-04, avg # of iterations = 2.9 total cpu time spent up to now is 120.6 secs total energy = -1109.04784065 Ry Harris-Foulkes estimate = -1109.11063241 Ry estimated scf accuracy < 0.40342382 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-04, avg # of iterations = 3.8 total cpu time spent up to now is 140.0 secs total energy = -1109.00679832 Ry Harris-Foulkes estimate = -1109.08638446 Ry estimated scf accuracy < 0.32902029 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-04, avg # of iterations = 6.4 total cpu time spent up to now is 163.0 secs total energy = -1109.04526079 Ry Harris-Foulkes estimate = -1109.06031879 Ry estimated scf accuracy < 0.16128824 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 3.0 total cpu time spent up to now is 181.7 secs total energy = -1109.04967542 Ry Harris-Foulkes estimate = -1109.05042019 Ry estimated scf accuracy < 0.00883813 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-06, avg # of iterations = 8.4 total cpu time spent up to now is 209.7 secs total energy = -1109.05042748 Ry Harris-Foulkes estimate = -1109.05043723 Ry estimated scf accuracy < 0.00004391 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-08, avg # of iterations = 4.0 total cpu time spent up to now is 242.7 secs total energy = -1109.05048567 Ry Harris-Foulkes estimate = -1109.05050203 Ry estimated scf accuracy < 0.00009428 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-08, avg # of iterations = 1.1 total cpu time spent up to now is 259.2 secs total energy = -1109.05048704 Ry Harris-Foulkes estimate = -1109.05049648 Ry estimated scf accuracy < 0.00008892 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 275.6 secs total energy = -1109.05049293 Ry Harris-Foulkes estimate = -1109.05049484 Ry estimated scf accuracy < 0.00004517 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 292.0 secs total energy = -1109.05049354 Ry Harris-Foulkes estimate = -1109.05049379 Ry estimated scf accuracy < 0.00000275 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 3.8 total cpu time spent up to now is 312.5 secs total energy = -1109.05049395 Ry Harris-Foulkes estimate = -1109.05049399 Ry estimated scf accuracy < 0.00000070 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-10, avg # of iterations = 1.1 total cpu time spent up to now is 329.3 secs total energy = -1109.05049396 Ry Harris-Foulkes estimate = -1109.05049397 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-11, avg # of iterations = 3.0 total cpu time spent up to now is 352.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26339 PWs) bands (ev): -65.6597 -65.6597 -65.6597 -65.6597 -38.8501 -38.8501 -38.8500 -38.8500 -37.7348 -37.7348 -37.7348 -37.7348 -36.7683 -36.7683 -36.7683 -36.7683 -36.7681 -36.7681 -36.7680 -36.7680 -34.0564 -34.0564 -34.0560 -34.0560 -18.4926 -18.4926 -18.3828 -18.3828 -18.0288 -18.0288 -18.0153 -18.0153 -17.9984 -17.9984 -17.9032 -17.9032 -17.8928 -17.8928 -17.8922 -17.8922 -17.8845 -17.8845 -17.8583 -17.8583 -17.7587 -17.7587 -17.7517 -17.7517 -15.1277 -15.1277 -15.1036 -15.1036 -14.7792 -14.7792 -14.7631 -14.7631 -14.7590 -14.7590 -14.7226 -14.7226 -1.0737 -1.0737 -0.8034 -0.8034 -0.7778 -0.7778 -0.7476 -0.7476 -0.6701 -0.6701 -0.6632 -0.6632 -0.6603 -0.6603 -0.6416 -0.6416 -0.5004 -0.5004 -0.3931 -0.3931 -0.3808 -0.3808 -0.3076 -0.3076 -0.1589 -0.1589 -0.1531 -0.1531 0.0764 0.0764 0.1450 0.1450 0.1513 0.1513 0.1960 0.1960 0.4230 0.4230 0.6581 0.6581 0.7121 0.7121 0.8665 0.8665 0.8673 0.8673 0.9478 0.9478 1.1633 1.1633 1.2587 1.2587 1.2682 1.2682 1.3600 1.3600 1.3822 1.3822 1.5273 1.5273 1.5597 1.5597 1.5627 1.5627 1.5902 1.5902 1.6169 1.6169 1.6686 1.6686 1.6870 1.6870 6.4435 6.4435 6.4684 6.4684 6.4944 6.4944 6.5152 6.5152 6.5443 6.5443 6.5873 6.5873 8.4912 8.4912 8.4921 8.4921 8.6539 8.6539 8.6553 8.6553 9.9284 9.9284 11.3292 11.3292 11.3334 11.3334 11.3999 11.3999 11.4119 11.4119 11.4595 11.4595 11.4723 11.4723 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 0.9817 0.9817 0.8960 0.8960 0.5619 0.5619 0.2168 0.2168 0.0316 0.0316 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1740 ( 26274 PWs) bands (ev): -65.6597 -65.6597 -65.6597 -65.6597 -38.8500 -38.8500 -38.8500 -38.8500 -37.7348 -37.7348 -37.7347 -37.7347 -36.7683 -36.7683 -36.7682 -36.7682 -36.7680 -36.7680 -36.7680 -36.7680 -34.0563 -34.0563 -34.0561 -34.0561 -18.4700 -18.4700 -18.4163 -18.4163 -18.0114 -18.0114 -17.9988 -17.9988 -17.9691 -17.9691 -17.9530 -17.9530 -17.9526 -17.9526 -17.8886 -17.8886 -17.8297 -17.8297 -17.8213 -17.8213 -17.7781 -17.7781 -17.7706 -17.7706 -15.1215 -15.1215 -15.1094 -15.1094 -14.7751 -14.7751 -14.7671 -14.7671 -14.7500 -14.7500 -14.7318 -14.7318 -0.9775 -0.9775 -0.7941 -0.7941 -0.7763 -0.7763 -0.7523 -0.7523 -0.7157 -0.7157 -0.6979 -0.6979 -0.5927 -0.5927 -0.5870 -0.5870 -0.5139 -0.5139 -0.4781 -0.4781 -0.4602 -0.4602 -0.4546 -0.4546 -0.0846 -0.0846 -0.0792 -0.0792 0.0574 0.0574 0.0631 0.0631 0.1133 0.1133 0.1871 0.1871 0.4757 0.4757 0.5937 0.5937 0.8759 0.8759 0.9873 0.9873 0.9900 0.9900 1.0952 1.0952 1.1143 1.1143 1.1758 1.1758 1.1834 1.1834 1.4122 1.4122 1.4350 1.4350 1.4393 1.4393 1.4987 1.4987 1.5191 1.5191 1.5864 1.5864 1.6152 1.6152 1.6345 1.6345 1.6576 1.6576 6.4580 6.4580 6.4831 6.4831 6.4880 6.4880 6.5259 6.5259 6.5338 6.5338 6.5697 6.5697 8.5315 8.5315 8.5325 8.5325 8.6127 8.6127 8.6140 8.6140 10.2059 10.2059 10.9105 10.9105 11.3761 11.3761 11.4152 11.4152 11.4270 11.4270 11.4449 11.4449 11.4574 11.4574 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 0.9488 0.9488 0.7453 0.7453 0.6720 0.6720 0.1121 0.1121 0.0661 0.0661 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650-0.0000 ( 26301 PWs) bands (ev): -65.6597 -65.6597 -65.6597 -65.6597 -38.8501 -38.8501 -38.8501 -38.8501 -37.7348 -37.7348 -37.7347 -37.7347 -36.7683 -36.7683 -36.7682 -36.7682 -36.7681 -36.7681 -36.7680 -36.7680 -34.0563 -34.0563 -34.0559 -34.0559 -18.4617 -18.4617 -18.3838 -18.3838 -18.0310 -18.0310 -18.0203 -18.0203 -18.0028 -18.0028 -17.9331 -17.9331 -17.8975 -17.8975 -17.8952 -17.8952 -17.8631 -17.8631 -17.8374 -17.8374 -17.7827 -17.7827 -17.7607 -17.7607 -15.1231 -15.1231 -15.1051 -15.1051 -14.7751 -14.7751 -14.7642 -14.7642 -14.7537 -14.7537 -14.7256 -14.7256 -1.0419 -1.0419 -0.8855 -0.8855 -0.7345 -0.7345 -0.7192 -0.7192 -0.6920 -0.6920 -0.6826 -0.6826 -0.5995 -0.5995 -0.5776 -0.5776 -0.5524 -0.5524 -0.5327 -0.5327 -0.3471 -0.3471 -0.3084 -0.3084 -0.2710 -0.2710 -0.0679 -0.0679 -0.0274 -0.0274 0.1436 0.1436 0.2448 0.2448 0.3706 0.3706 0.5680 0.5680 0.7089 0.7089 0.7587 0.7587 0.8509 0.8509 0.9375 0.9375 0.9880 0.9880 1.1601 1.1601 1.1665 1.1665 1.2408 1.2408 1.3101 1.3101 1.3591 1.3591 1.3825 1.3825 1.4590 1.4590 1.5552 1.5552 1.5659 1.5659 1.6515 1.6515 1.6670 1.6670 1.6721 1.6721 6.4523 6.4523 6.4717 6.4717 6.4971 6.4971 6.5178 6.5178 6.5329 6.5329 6.5761 6.5761 8.5024 8.5024 8.5078 8.5078 8.6026 8.6026 8.6375 8.6375 10.1767 10.1767 11.3164 11.3164 11.3767 11.3767 11.3976 11.3976 11.4105 11.4105 11.4397 11.4397 11.4526 11.4526 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 0.9658 0.9658 0.8718 0.8718 0.5121 0.5121 0.1859 0.1859 0.0702 0.0702 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650 0.1740 ( 26300 PWs) bands (ev): -65.6597 -65.6597 -65.6597 -65.6597 -38.8501 -38.8501 -38.8501 -38.8501 -37.7348 -37.7348 -37.7348 -37.7348 -36.7682 -36.7682 -36.7682 -36.7682 -36.7681 -36.7681 -36.7681 -36.7681 -34.0562 -34.0562 -34.0560 -34.0560 -18.4448 -18.4448 -18.4064 -18.4064 -18.0259 -18.0259 -17.9991 -17.9991 -17.9841 -17.9841 -17.9600 -17.9600 -17.9470 -17.9470 -17.8877 -17.8877 -17.8331 -17.8331 -17.8166 -17.8166 -17.7862 -17.7862 -17.7784 -17.7784 -15.1197 -15.1197 -15.1085 -15.1085 -14.7735 -14.7735 -14.7676 -14.7676 -14.7461 -14.7461 -14.7313 -14.7313 -0.9872 -0.9872 -0.9011 -0.9011 -0.7428 -0.7428 -0.7216 -0.7216 -0.7032 -0.7032 -0.6791 -0.6791 -0.6040 -0.6040 -0.5654 -0.5654 -0.5338 -0.5338 -0.5136 -0.5136 -0.4254 -0.4254 -0.3929 -0.3929 -0.1954 -0.1954 -0.0729 -0.0729 -0.0216 -0.0216 0.0853 0.0853 0.2634 0.2634 0.3246 0.3246 0.5921 0.5921 0.6547 0.6547 0.8347 0.8347 0.9346 0.9346 1.0107 1.0107 1.0375 1.0375 1.1021 1.1021 1.1920 1.1920 1.2664 1.2664 1.3283 1.3283 1.3567 1.3567 1.3815 1.3815 1.4440 1.4440 1.4987 1.4987 1.5597 1.5597 1.5963 1.5963 1.6413 1.6413 1.6701 1.6701 6.4607 6.4607 6.4811 6.4811 6.4906 6.4906 6.5152 6.5152 6.5379 6.5379 6.5651 6.5651 8.5067 8.5067 8.5501 8.5501 8.5677 8.5677 8.6200 8.6200 10.4430 10.4430 11.0908 11.0908 11.3616 11.3616 11.3881 11.3881 11.4172 11.4172 11.4350 11.4350 11.4577 11.4577 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 0.9386 0.9386 0.7721 0.7721 0.6292 0.6292 0.2173 0.2173 0.0498 0.0498 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299-0.0000 ( 26277 PWs) bands (ev): -65.6597 -65.6597 -65.6596 -65.6596 -38.8502 -38.8502 -38.8502 -38.8502 -37.7347 -37.7347 -37.7347 -37.7347 -36.7682 -36.7682 -36.7682 -36.7682 -36.7681 -36.7681 -36.7680 -36.7680 -34.0561 -34.0561 -34.0558 -34.0558 -18.4009 -18.4009 -18.3580 -18.3580 -18.0500 -18.0500 -18.0378 -18.0378 -17.9872 -17.9872 -17.9669 -17.9669 -17.9291 -17.9291 -17.9108 -17.9108 -17.8497 -17.8497 -17.8244 -17.8244 -17.8162 -17.8162 -17.7601 -17.7601 -15.1153 -15.1153 -15.1063 -15.1063 -14.7678 -14.7678 -14.7661 -14.7661 -14.7417 -14.7417 -14.7309 -14.7309 -1.0291 -1.0291 -0.9206 -0.9206 -0.7934 -0.7934 -0.7873 -0.7873 -0.6717 -0.6717 -0.6622 -0.6622 -0.6104 -0.6104 -0.5809 -0.5809 -0.5434 -0.5434 -0.5148 -0.5148 -0.2982 -0.2982 -0.2406 -0.2406 -0.2302 -0.2302 -0.1339 -0.1339 0.0921 0.0921 0.2083 0.2083 0.3442 0.3442 0.3830 0.3830 0.7857 0.7857 0.7965 0.7965 0.8837 0.8837 0.8996 0.8996 0.9257 0.9257 0.9786 0.9786 1.0151 1.0151 1.0490 1.0490 1.1023 1.1023 1.1517 1.1517 1.2472 1.2472 1.3775 1.3775 1.4206 1.4206 1.5308 1.5308 1.5545 1.5545 1.6082 1.6082 1.6199 1.6199 1.7055 1.7055 6.4648 6.4648 6.4756 6.4756 6.4901 6.4901 6.5047 6.5047 6.5316 6.5316 6.5586 6.5586 8.5100 8.5100 8.5129 8.5129 8.5520 8.5520 8.6048 8.6048 10.8238 10.8238 11.2787 11.2787 11.3582 11.3582 11.3894 11.3894 11.4005 11.4005 11.4396 11.4396 11.5015 11.5015 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 0.9184 0.9184 0.8362 0.8362 0.6370 0.6370 0.3758 0.3758 0.0766 0.0766 0.0113 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299 0.1740 ( 26303 PWs) bands (ev): -65.6597 -65.6597 -65.6597 -65.6597 -38.8502 -38.8502 -38.8502 -38.8502 -37.7347 -37.7347 -37.7347 -37.7347 -36.7682 -36.7682 -36.7682 -36.7682 -36.7681 -36.7681 -36.7680 -36.7680 -34.0560 -34.0560 -34.0559 -34.0559 -18.3904 -18.3904 -18.3689 -18.3689 -18.0540 -18.0540 -18.0264 -18.0264 -18.0053 -18.0053 -17.9690 -17.9690 -17.9337 -17.9337 -17.8838 -17.8838 -17.8622 -17.8622 -17.8219 -17.8219 -17.7978 -17.7978 -17.7777 -17.7777 -15.1156 -15.1156 -15.1062 -15.1062 -14.7692 -14.7692 -14.7665 -14.7665 -14.7392 -14.7392 -14.7315 -14.7315 -1.0126 -1.0126 -0.9640 -0.9640 -0.8207 -0.8207 -0.7825 -0.7825 -0.6999 -0.6999 -0.6555 -0.6555 -0.5918 -0.5918 -0.5414 -0.5414 -0.4862 -0.4862 -0.4751 -0.4751 -0.3321 -0.3321 -0.2777 -0.2777 -0.2090 -0.2090 -0.1321 -0.1321 0.0836 0.0836 0.1616 0.1616 0.3673 0.3673 0.3932 0.3932 0.6912 0.6912 0.7812 0.7812 0.8397 0.8397 0.9001 0.9001 0.9322 0.9322 0.9813 0.9813 1.0442 1.0442 1.0763 1.0763 1.1510 1.1510 1.1944 1.1944 1.3157 1.3157 1.3579 1.3579 1.4403 1.4403 1.5002 1.5002 1.5294 1.5294 1.5821 1.5821 1.6563 1.6563 1.6646 1.6646 6.4632 6.4632 6.4723 6.4723 6.4905 6.4905 6.5010 6.5010 6.5413 6.5413 6.5559 6.5559 8.4968 8.4968 8.5129 8.5129 8.5656 8.5656 8.5970 8.5970 11.0333 11.0333 11.3067 11.3067 11.3323 11.3323 11.4016 11.4016 11.4179 11.4179 11.4428 11.4428 11.4572 11.4572 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 0.9270 0.9270 0.8668 0.8668 0.6308 0.6308 0.4398 0.4398 0.0392 0.0392 0.0137 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949-0.0000 ( 26259 PWs) bands (ev): -65.6597 -65.6597 -65.6596 -65.6596 -38.8503 -38.8503 -38.8503 -38.8503 -37.7347 -37.7347 -37.7346 -37.7346 -36.7682 -36.7682 -36.7682 -36.7682 -36.7680 -36.7680 -36.7680 -36.7680 -34.0560 -34.0560 -34.0557 -34.0557 -18.3940 -18.3940 -18.2473 -18.2473 -18.0683 -18.0683 -18.0631 -18.0631 -18.0191 -18.0191 -17.9925 -17.9925 -17.9521 -17.9521 -17.9269 -17.9269 -17.8738 -17.8738 -17.8220 -17.8220 -17.8053 -17.8053 -17.7440 -17.7440 -15.1158 -15.1158 -15.1010 -15.1010 -14.7701 -14.7701 -14.7601 -14.7601 -14.7396 -14.7396 -14.7264 -14.7264 -1.0708 -1.0708 -0.9356 -0.9356 -0.9067 -0.9067 -0.8423 -0.8423 -0.6676 -0.6676 -0.6389 -0.6389 -0.6295 -0.6295 -0.5798 -0.5798 -0.5078 -0.5078 -0.2995 -0.2995 -0.2074 -0.2074 -0.1279 -0.1279 -0.0593 -0.0593 0.0058 0.0058 0.1258 0.1258 0.1739 0.1739 0.2431 0.2431 0.2869 0.2869 0.5493 0.5493 0.7298 0.7298 0.8210 0.8210 0.8904 0.8904 0.9500 0.9500 0.9566 0.9566 0.9779 0.9779 1.0581 1.0581 1.0705 1.0705 1.2330 1.2330 1.2796 1.2796 1.3324 1.3324 1.4831 1.4831 1.5026 1.5026 1.5438 1.5438 1.5774 1.5774 1.6239 1.6239 1.6967 1.6967 6.4491 6.4491 6.4744 6.4744 6.4807 6.4807 6.5062 6.5062 6.5289 6.5289 6.5584 6.5584 8.4570 8.4570 8.4986 8.4986 8.5931 8.5931 8.5965 8.5965 11.1581 11.1581 11.2992 11.2992 11.3478 11.3478 11.3946 11.3946 11.4154 11.4154 11.5492 11.5492 11.9010 11.9010 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 0.9728 0.9728 0.8479 0.8479 0.7781 0.7781 0.3490 0.3490 0.0918 0.0918 0.0114 0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949 0.1740 ( 26260 PWs) bands (ev): -65.6597 -65.6597 -65.6597 -65.6597 -38.8503 -38.8503 -38.8503 -38.8503 -37.7346 -37.7346 -37.7346 -37.7346 -36.7682 -36.7682 -36.7682 -36.7682 -36.7680 -36.7680 -36.7680 -36.7680 -34.0559 -34.0559 -34.0558 -34.0558 -18.3654 -18.3654 -18.2949 -18.2949 -18.0693 -18.0693 -18.0644 -18.0644 -18.0234 -18.0234 -18.0059 -18.0059 -17.9082 -17.9082 -17.8914 -17.8914 -17.8757 -17.8757 -17.8261 -17.8261 -17.8070 -17.8070 -17.7770 -17.7770 -15.1122 -15.1122 -15.1039 -15.1039 -14.7666 -14.7666 -14.7613 -14.7613 -14.7379 -14.7379 -14.7307 -14.7307 -1.0427 -1.0427 -0.9760 -0.9760 -0.8760 -0.8760 -0.8041 -0.8041 -0.7603 -0.7603 -0.6920 -0.6920 -0.6075 -0.6075 -0.5620 -0.5620 -0.4568 -0.4568 -0.3409 -0.3409 -0.1416 -0.1416 -0.1132 -0.1132 -0.0698 -0.0698 -0.0185 -0.0185 0.1305 0.1305 0.1914 0.1914 0.2621 0.2621 0.2744 0.2744 0.5574 0.5574 0.6426 0.6426 0.8071 0.8071 0.8666 0.8666 0.9404 0.9404 0.9708 0.9708 1.0176 1.0176 1.0916 1.0916 1.1408 1.1408 1.1598 1.1598 1.3082 1.3082 1.3273 1.3273 1.4418 1.4418 1.4663 1.4663 1.5776 1.5776 1.6206 1.6206 1.6408 1.6408 1.6653 1.6653 6.4546 6.4546 6.4665 6.4665 6.4860 6.4860 6.4965 6.4965 6.5388 6.5388 6.5528 6.5528 8.4828 8.4828 8.5271 8.5271 8.5492 8.5492 8.5800 8.5800 11.2247 11.2247 11.3252 11.3252 11.3495 11.3495 11.3873 11.3873 11.4116 11.4116 11.4828 11.4828 12.0409 12.0409 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 0.9597 0.9597 0.9085 0.9085 0.7032 0.7032 0.5224 0.5224 0.0465 0.0465 0.0172 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474-0.0000 ( 26283 PWs) bands (ev): -65.6597 -65.6597 -65.6597 -65.6597 -38.8502 -38.8502 -38.8502 -38.8502 -37.7348 -37.7348 -37.7347 -37.7347 -36.7682 -36.7682 -36.7682 -36.7682 -36.7681 -36.7681 -36.7680 -36.7680 -34.0562 -34.0562 -34.0559 -34.0559 -18.4051 -18.4051 -18.3820 -18.3820 -18.0488 -18.0488 -18.0180 -18.0180 -18.0044 -18.0044 -17.9725 -17.9725 -17.8979 -17.8979 -17.8924 -17.8924 -17.8613 -17.8613 -17.8329 -17.8329 -17.7933 -17.7933 -17.7766 -17.7766 -15.1164 -15.1164 -15.1068 -15.1068 -14.7689 -14.7689 -14.7659 -14.7659 -14.7450 -14.7450 -14.7301 -14.7301 -0.9983 -0.9983 -0.9479 -0.9479 -0.7454 -0.7454 -0.7263 -0.7263 -0.7040 -0.7040 -0.6390 -0.6390 -0.6181 -0.6181 -0.5974 -0.5974 -0.5700 -0.5700 -0.5155 -0.5155 -0.4250 -0.4250 -0.2665 -0.2665 -0.1813 -0.1813 -0.1365 -0.1365 0.0538 0.0538 0.1881 0.1881 0.3472 0.3472 0.4032 0.4032 0.7103 0.7103 0.7799 0.7799 0.8609 0.8609 0.8755 0.8755 0.9761 0.9761 1.0022 1.0022 1.0409 1.0409 1.0754 1.0754 1.1706 1.1706 1.1842 1.1842 1.3018 1.3018 1.3739 1.3739 1.3866 1.3866 1.4580 1.4580 1.6018 1.6018 1.6111 1.6111 1.6491 1.6491 1.6975 1.6975 6.4631 6.4631 6.4760 6.4760 6.4952 6.4952 6.5070 6.5070 6.5310 6.5310 6.5602 6.5602 8.5023 8.5023 8.5317 8.5317 8.5571 8.5571 8.6063 8.6063 10.6305 10.6305 11.2927 11.2927 11.3410 11.3410 11.4075 11.4075 11.4167 11.4167 11.4261 11.4261 11.4799 11.4799 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 0.9274 0.9274 0.8315 0.8315 0.5463 0.5463 0.3366 0.3366 0.0796 0.0796 0.0100 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474 0.1740 ( 26288 PWs) bands (ev): -65.6597 -65.6597 -65.6597 -65.6597 -38.8502 -38.8502 -38.8502 -38.8502 -37.7348 -37.7348 -37.7347 -37.7347 -36.7682 -36.7682 -36.7682 -36.7682 -36.7681 -36.7681 -36.7680 -36.7680 -34.0561 -34.0561 -34.0559 -34.0559 -18.3985 -18.3985 -18.3896 -18.3896 -18.0571 -18.0571 -18.0071 -18.0071 -17.9855 -17.9855 -17.9439 -17.9439 -17.9396 -17.9396 -17.9197 -17.9197 -17.8656 -17.8656 -17.8227 -17.8227 -17.7887 -17.7887 -17.7669 -17.7669 -15.1177 -15.1177 -15.1058 -15.1058 -14.7719 -14.7719 -14.7654 -14.7654 -14.7415 -14.7415 -14.7309 -14.7309 -0.9830 -0.9830 -0.9733 -0.9733 -0.7963 -0.7963 -0.7602 -0.7602 -0.6643 -0.6643 -0.6439 -0.6439 -0.5924 -0.5924 -0.5791 -0.5791 -0.4986 -0.4986 -0.4798 -0.4798 -0.3446 -0.3446 -0.3385 -0.3385 -0.3099 -0.3099 -0.0960 -0.0960 0.0944 0.0944 0.1053 0.1053 0.3335 0.3335 0.4002 0.4002 0.6975 0.6975 0.7164 0.7164 0.8921 0.8921 0.9137 0.9137 0.9775 0.9775 1.0009 1.0009 1.0894 1.0894 1.1002 1.1002 1.2107 1.2107 1.2123 1.2123 1.3127 1.3127 1.3550 1.3550 1.4075 1.4075 1.4807 1.4807 1.5197 1.5197 1.5741 1.5741 1.6573 1.6573 1.6842 1.6842 6.4630 6.4630 6.4750 6.4750 6.4955 6.4955 6.5011 6.5011 6.5403 6.5403 6.5587 6.5587 8.4690 8.4690 8.5467 8.5467 8.5500 8.5500 8.6232 8.6232 10.8836 10.8836 11.3075 11.3075 11.3376 11.3376 11.3746 11.3746 11.4109 11.4109 11.4508 11.4508 11.4624 11.4624 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 0.9280 0.9280 0.8422 0.8422 0.5406 0.5406 0.4390 0.4390 0.0419 0.0419 0.0112 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124-0.0000 ( 26275 PWs) bands (ev): -65.6597 -65.6597 -65.6596 -65.6596 -38.8504 -38.8504 -38.8503 -38.8503 -37.7348 -37.7348 -37.7346 -37.7346 -36.7682 -36.7682 -36.7682 -36.7682 -36.7681 -36.7681 -36.7679 -36.7679 -34.0560 -34.0560 -34.0558 -34.0558 -18.3777 -18.3777 -18.3078 -18.3078 -18.0642 -18.0642 -18.0414 -18.0414 -18.0175 -18.0175 -17.9951 -17.9951 -17.9438 -17.9438 -17.8887 -17.8887 -17.8705 -17.8705 -17.8237 -17.8237 -17.8083 -17.8083 -17.7662 -17.7662 -15.1139 -15.1139 -15.1035 -15.1035 -14.7682 -14.7682 -14.7611 -14.7611 -14.7387 -14.7387 -14.7308 -14.7308 -1.0158 -1.0158 -0.9361 -0.9361 -0.8798 -0.8798 -0.7873 -0.7873 -0.7215 -0.7215 -0.6695 -0.6695 -0.6007 -0.6007 -0.5772 -0.5772 -0.4332 -0.4332 -0.4143 -0.4143 -0.3034 -0.3034 -0.2258 -0.2258 -0.1578 -0.1578 -0.0374 -0.0374 0.1693 0.1693 0.2433 0.2433 0.2606 0.2606 0.2784 0.2784 0.6755 0.6755 0.7761 0.7761 0.8347 0.8347 0.9133 0.9133 0.9592 0.9592 0.9774 0.9774 1.0273 1.0273 1.0548 1.0548 1.0795 1.0795 1.1739 1.1739 1.2414 1.2414 1.2934 1.2934 1.4620 1.4620 1.5022 1.5022 1.5738 1.5738 1.5896 1.5896 1.6157 1.6157 1.7043 1.7043 6.4596 6.4596 6.4749 6.4749 6.4863 6.4863 6.4986 6.4986 6.5335 6.5335 6.5497 6.5497 8.4657 8.4657 8.5194 8.5194 8.5704 8.5704 8.6024 8.6024 11.1849 11.1849 11.2930 11.2930 11.3308 11.3308 11.3923 11.3923 11.4116 11.4116 11.5363 11.5363 11.5913 11.5913 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 0.9431 0.9431 0.8433 0.8433 0.6981 0.6981 0.4836 0.4836 0.0672 0.0672 0.0215 0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124 0.1740 ( 26281 PWs) bands (ev): -65.6597 -65.6597 -65.6597 -65.6597 -38.8504 -38.8504 -38.8503 -38.8503 -37.7348 -37.7348 -37.7346 -37.7346 -36.7682 -36.7682 -36.7682 -36.7682 -36.7681 -36.7681 -36.7679 -36.7679 -34.0559 -34.0559 -34.0558 -34.0558 -18.3661 -18.3661 -18.3238 -18.3238 -18.0661 -18.0661 -18.0369 -18.0369 -18.0198 -18.0198 -17.9782 -17.9782 -17.9289 -17.9289 -17.9157 -17.9157 -17.8789 -17.8789 -17.8324 -17.8324 -17.7949 -17.7949 -17.7631 -17.7631 -15.1165 -15.1165 -15.1009 -15.1009 -14.7720 -14.7720 -14.7580 -14.7580 -14.7388 -14.7388 -14.7302 -14.7302 -1.0109 -1.0109 -0.9767 -0.9767 -0.8353 -0.8353 -0.7894 -0.7894 -0.7593 -0.7593 -0.6804 -0.6804 -0.5656 -0.5656 -0.5526 -0.5526 -0.4861 -0.4861 -0.3759 -0.3759 -0.2762 -0.2762 -0.1964 -0.1964 -0.1319 -0.1319 -0.0897 -0.0897 0.1594 0.1594 0.2134 0.2134 0.2527 0.2527 0.2608 0.2608 0.7412 0.7412 0.7598 0.7598 0.8522 0.8522 0.8961 0.8961 0.9207 0.9207 0.9589 0.9589 0.9847 0.9847 1.0877 1.0877 1.1245 1.1245 1.1770 1.1770 1.2417 1.2417 1.2959 1.2959 1.4768 1.4768 1.5061 1.5061 1.5517 1.5517 1.5827 1.5827 1.6465 1.6465 1.6823 1.6823 6.4587 6.4587 6.4697 6.4697 6.4898 6.4898 6.4962 6.4962 6.5380 6.5380 6.5499 6.5499 8.4503 8.4503 8.5391 8.5391 8.5740 8.5740 8.5886 8.5886 11.2315 11.2315 11.3377 11.3377 11.3607 11.3607 11.3712 11.3712 11.4232 11.4232 11.4638 11.4638 11.8537 11.8537 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 0.9464 0.9464 0.8872 0.8872 0.6412 0.6412 0.5286 0.5286 0.0494 0.0494 0.0211 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774-0.0000 ( 26236 PWs) bands (ev): -65.6596 -65.6596 -65.6596 -65.6596 -38.8504 -38.8504 -38.8503 -38.8503 -37.7348 -37.7348 -37.7345 -37.7345 -36.7682 -36.7682 -36.7682 -36.7682 -36.7681 -36.7681 -36.7678 -36.7678 -34.0559 -34.0559 -34.0557 -34.0557 -18.3736 -18.3736 -18.2391 -18.2391 -18.0798 -18.0798 -18.0622 -18.0622 -18.0393 -18.0393 -17.9967 -17.9967 -17.9733 -17.9733 -17.8809 -17.8809 -17.8739 -17.8739 -17.8237 -17.8237 -17.8174 -17.8174 -17.7537 -17.7537 -15.1151 -15.1151 -15.0998 -15.0998 -14.7693 -14.7693 -14.7576 -14.7576 -14.7404 -14.7404 -14.7266 -14.7266 -1.0355 -1.0355 -0.9575 -0.9575 -0.9139 -0.9139 -0.8145 -0.8145 -0.7388 -0.7388 -0.6893 -0.6893 -0.5882 -0.5882 -0.5154 -0.5154 -0.3768 -0.3768 -0.2945 -0.2945 -0.2000 -0.2000 -0.1290 -0.1290 -0.0944 -0.0944 0.0024 0.0024 0.0563 0.0563 0.1189 0.1189 0.1885 0.1885 0.2819 0.2819 0.6269 0.6269 0.6475 0.6475 0.8561 0.8561 0.8709 0.8709 0.9373 0.9373 0.9496 0.9496 1.0473 1.0473 1.1041 1.1041 1.1096 1.1096 1.2267 1.2267 1.2408 1.2408 1.2514 1.2514 1.4995 1.4995 1.5160 1.5160 1.5545 1.5545 1.5785 1.5785 1.6392 1.6392 1.6849 1.6849 6.4496 6.4496 6.4686 6.4686 6.4841 6.4841 6.5018 6.5018 6.5303 6.5303 6.5514 6.5514 8.4618 8.4618 8.4837 8.4837 8.5863 8.5863 8.6175 8.6175 11.1949 11.1949 11.3000 11.3000 11.3337 11.3337 11.3920 11.3920 11.4154 11.4154 11.5553 11.5553 12.3123 12.3123 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 0.9719 0.9719 0.8946 0.8946 0.7316 0.7316 0.4260 0.4260 0.0835 0.0835 0.0190 0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774 0.1740 ( 26249 PWs) bands (ev): -65.6597 -65.6597 -65.6596 -65.6596 -38.8504 -38.8504 -38.8503 -38.8503 -37.7348 -37.7348 -37.7345 -37.7345 -36.7682 -36.7682 -36.7682 -36.7682 -36.7681 -36.7681 -36.7678 -36.7678 -34.0559 -34.0559 -34.0557 -34.0557 -18.3537 -18.3537 -18.2780 -18.2780 -18.0680 -18.0680 -18.0569 -18.0569 -18.0318 -18.0318 -18.0127 -18.0127 -17.9397 -17.9397 -17.9058 -17.9058 -17.8571 -17.8571 -17.8478 -17.8478 -17.7991 -17.7991 -17.7632 -17.7632 -15.1161 -15.1161 -15.0983 -15.0983 -14.7714 -14.7714 -14.7538 -14.7538 -14.7407 -14.7407 -14.7283 -14.7283 -1.0001 -1.0001 -0.9874 -0.9874 -0.8872 -0.8872 -0.8068 -0.8068 -0.7536 -0.7536 -0.6950 -0.6950 -0.5976 -0.5976 -0.5669 -0.5669 -0.4812 -0.4812 -0.2198 -0.2198 -0.1015 -0.1015 -0.0691 -0.0691 -0.0567 -0.0567 -0.0169 -0.0169 -0.0085 -0.0085 0.1308 0.1308 0.2002 0.2002 0.2195 0.2195 0.6375 0.6375 0.6532 0.6532 0.8543 0.8543 0.8851 0.8851 0.9311 0.9311 0.9694 0.9694 1.0331 1.0331 1.0863 1.0863 1.1311 1.1311 1.1709 1.1709 1.2000 1.2000 1.2739 1.2739 1.4693 1.4693 1.5294 1.5294 1.5899 1.5899 1.6154 1.6154 1.6498 1.6498 1.6591 1.6591 6.4574 6.4574 6.4654 6.4654 6.4847 6.4847 6.4957 6.4957 6.5339 6.5339 6.5483 6.5483 8.4763 8.4763 8.5030 8.5030 8.5649 8.5649 8.6014 8.6014 11.2489 11.2489 11.3252 11.3252 11.3637 11.3637 11.3682 11.3682 11.4261 11.4261 11.4631 11.4631 12.3541 12.3541 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 0.9511 0.9511 0.9154 0.9154 0.7232 0.7232 0.5377 0.5377 0.0654 0.0654 0.0237 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949-0.0000 ( 26238 PWs) bands (ev): -65.6597 -65.6597 -65.6596 -65.6596 -38.8505 -38.8505 -38.8503 -38.8503 -37.7348 -37.7348 -37.7344 -37.7344 -36.7682 -36.7682 -36.7682 -36.7682 -36.7681 -36.7681 -36.7678 -36.7678 -34.0559 -34.0559 -34.0557 -34.0557 -18.3360 -18.3360 -18.2839 -18.2839 -18.0695 -18.0695 -18.0589 -18.0589 -18.0435 -18.0435 -18.0194 -18.0194 -17.9396 -17.9396 -17.8914 -17.8914 -17.8523 -17.8523 -17.8415 -17.8415 -17.7984 -17.7984 -17.7814 -17.7814 -15.1138 -15.1138 -15.0997 -15.0997 -14.7681 -14.7681 -14.7555 -14.7555 -14.7406 -14.7406 -14.7289 -14.7289 -0.9811 -0.9811 -0.9508 -0.9508 -0.9474 -0.9474 -0.7916 -0.7916 -0.7744 -0.7744 -0.5864 -0.5864 -0.5472 -0.5472 -0.5357 -0.5357 -0.3718 -0.3718 -0.3190 -0.3190 -0.2300 -0.2300 -0.2106 -0.2106 -0.1682 -0.1682 -0.0134 -0.0134 0.0799 0.0799 0.0883 0.0883 0.2090 0.2090 0.2294 0.2294 0.6316 0.6316 0.7706 0.7706 0.8543 0.8543 0.8783 0.8783 0.9426 0.9426 1.0452 1.0452 1.0619 1.0619 1.0919 1.0919 1.1017 1.1017 1.1584 1.1584 1.1969 1.1969 1.2156 1.2156 1.5249 1.5249 1.5289 1.5289 1.5692 1.5692 1.5765 1.5765 1.6353 1.6353 1.6830 1.6830 6.4539 6.4539 6.4731 6.4731 6.4841 6.4841 6.4915 6.4915 6.5336 6.5336 6.5423 6.5423 8.4645 8.4645 8.4887 8.4887 8.5708 8.5708 8.6343 8.6343 11.2476 11.2476 11.2899 11.2899 11.3157 11.3157 11.3981 11.3981 11.4064 11.4064 11.5546 11.5546 12.2952 12.2953 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 0.9617 0.9617 0.8595 0.8595 0.7311 0.7311 0.6123 0.6123 0.0667 0.0667 0.0365 0.0365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949 0.1740 ( 26240 PWs) bands (ev): -65.6596 -65.6596 -65.6596 -65.6596 -38.8505 -38.8505 -38.8503 -38.8503 -37.7348 -37.7348 -37.7344 -37.7344 -36.7682 -36.7682 -36.7682 -36.7682 -36.7681 -36.7681 -36.7678 -36.7678 -34.0559 -34.0559 -34.0557 -34.0557 -18.3319 -18.3319 -18.2968 -18.2968 -18.0568 -18.0568 -18.0451 -18.0451 -18.0132 -18.0132 -17.9915 -17.9915 -17.9798 -17.9798 -17.9616 -17.9616 -17.8475 -17.8475 -17.8445 -17.8445 -17.7748 -17.7748 -17.7722 -17.7722 -15.1186 -15.1186 -15.0950 -15.0950 -14.7747 -14.7747 -14.7493 -14.7493 -14.7411 -14.7411 -14.7281 -14.7281 -0.9815 -0.9815 -0.9607 -0.9607 -0.8857 -0.8857 -0.7929 -0.7929 -0.7782 -0.7782 -0.7254 -0.7254 -0.5195 -0.5195 -0.5044 -0.5044 -0.3794 -0.3794 -0.3670 -0.3670 -0.2709 -0.2709 -0.1041 -0.1041 -0.0563 -0.0563 -0.0136 -0.0136 0.0526 0.0526 0.0685 0.0685 0.1964 0.1964 0.2054 0.2054 0.6961 0.6961 0.7809 0.7809 0.8773 0.8773 0.9115 0.9115 0.9249 0.9249 0.9726 0.9726 0.9885 0.9885 1.1050 1.1050 1.1093 1.1093 1.1450 1.1450 1.1713 1.1713 1.1980 1.1980 1.4934 1.4934 1.5756 1.5756 1.5983 1.5983 1.6119 1.6119 1.6285 1.6285 1.6737 1.6737 6.4569 6.4569 6.4745 6.4745 6.4839 6.4839 6.4902 6.4902 6.5314 6.5314 6.5427 6.5427 8.4556 8.4556 8.5056 8.5056 8.5750 8.5750 8.6234 8.6234 11.2855 11.2855 11.3086 11.3086 11.3626 11.3626 11.3881 11.3881 11.4167 11.4167 11.4500 11.4500 12.2636 12.2636 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 0.9525 0.9525 0.8467 0.8467 0.7341 0.7341 0.6359 0.6359 0.0779 0.0779 0.0354 0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1429-0.2474 0.1740 ( 26288 PWs) bands (ev): -65.6597 -65.6597 -65.6597 -65.6597 -38.8502 -38.8502 -38.8502 -38.8502 -37.7348 -37.7348 -37.7347 -37.7347 -36.7682 -36.7682 -36.7682 -36.7682 -36.7681 -36.7681 -36.7680 -36.7680 -34.0561 -34.0561 -34.0559 -34.0559 -18.4006 -18.4006 -18.3860 -18.3860 -18.0324 -18.0324 -18.0229 -18.0229 -18.0043 -18.0043 -17.9931 -17.9931 -17.9297 -17.9297 -17.8642 -17.8642 -17.8345 -17.8345 -17.8231 -17.8231 -17.8060 -17.8060 -17.7881 -17.7881 -15.1169 -15.1169 -15.1068 -15.1068 -14.7727 -14.7727 -14.7650 -14.7650 -14.7402 -14.7402 -14.7318 -14.7318 -1.0018 -1.0018 -0.9565 -0.9565 -0.8031 -0.8031 -0.7487 -0.7487 -0.6467 -0.6467 -0.6376 -0.6376 -0.6010 -0.6010 -0.5870 -0.5870 -0.5111 -0.5111 -0.4712 -0.4712 -0.4347 -0.4347 -0.3731 -0.3731 -0.1691 -0.1691 -0.1077 -0.1077 0.0413 0.0413 0.1892 0.1892 0.3660 0.3660 0.3766 0.3766 0.7340 0.7340 0.7431 0.7431 0.8515 0.8515 0.8667 0.8667 0.8769 0.8769 0.9412 0.9412 1.1261 1.1261 1.1481 1.1481 1.1978 1.1978 1.2233 1.2233 1.3282 1.3282 1.3477 1.3477 1.4315 1.4315 1.4556 1.4556 1.5559 1.5559 1.6252 1.6252 1.6414 1.6414 1.6583 1.6583 6.4636 6.4636 6.4770 6.4770 6.4860 6.4860 6.5081 6.5081 6.5411 6.5411 6.5556 6.5556 8.4933 8.4933 8.5535 8.5535 8.5667 8.5667 8.5798 8.5798 10.8437 10.8437 11.2756 11.2756 11.3464 11.3464 11.3691 11.3691 11.4185 11.4185 11.4277 11.4277 11.4426 11.4426 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 0.9250 0.9250 0.8210 0.8210 0.7037 0.7037 0.3179 0.3179 0.0397 0.0397 0.0140 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1429-0.4124 0.1740 ( 26281 PWs) bands (ev): -65.6597 -65.6597 -65.6597 -65.6597 -38.8504 -38.8504 -38.8503 -38.8503 -37.7348 -37.7348 -37.7346 -37.7346 -36.7683 -36.7683 -36.7682 -36.7682 -36.7681 -36.7681 -36.7679 -36.7679 -34.0559 -34.0559 -34.0558 -34.0558 -18.3579 -18.3579 -18.3302 -18.3302 -18.0630 -18.0630 -18.0482 -18.0482 -18.0362 -18.0362 -17.9830 -17.9830 -17.9312 -17.9312 -17.8756 -17.8756 -17.8558 -17.8558 -17.8317 -17.8317 -17.8158 -17.8158 -17.7763 -17.7763 -15.1146 -15.1146 -15.1028 -15.1028 -14.7718 -14.7718 -14.7580 -14.7580 -14.7364 -14.7364 -14.7324 -14.7324 -1.0147 -1.0147 -0.9692 -0.9692 -0.8670 -0.8670 -0.7905 -0.7905 -0.7057 -0.7057 -0.6364 -0.6364 -0.6087 -0.6087 -0.5715 -0.5715 -0.4699 -0.4699 -0.3976 -0.3976 -0.3117 -0.3117 -0.2442 -0.2442 -0.1379 -0.1379 -0.0537 -0.0537 0.1879 0.1879 0.2631 0.2631 0.2783 0.2783 0.3091 0.3091 0.6518 0.6518 0.7700 0.7700 0.8075 0.8075 0.8918 0.8918 0.9145 0.9145 0.9545 0.9545 0.9948 0.9948 1.0616 1.0616 1.1085 1.1085 1.1834 1.1834 1.2706 1.2706 1.3214 1.3214 1.4441 1.4441 1.5199 1.5199 1.5518 1.5518 1.6280 1.6280 1.6487 1.6487 1.6650 1.6650 6.4599 6.4599 6.4687 6.4687 6.4874 6.4874 6.4943 6.4943 6.5401 6.5401 6.5501 6.5501 8.4717 8.4717 8.5162 8.5162 8.5651 8.5651 8.6043 8.6043 11.2709 11.2709 11.3204 11.3204 11.3319 11.3319 11.3906 11.3906 11.4079 11.4079 11.4869 11.4869 11.5980 11.5980 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 0.9416 0.9416 0.8942 0.8942 0.6810 0.6810 0.5636 0.5636 0.0426 0.0426 0.0209 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1429-0.5774 0.1740 ( 26249 PWs) bands (ev): -65.6597 -65.6597 -65.6596 -65.6596 -38.8504 -38.8504 -38.8503 -38.8503 -37.7348 -37.7348 -37.7345 -37.7345 -36.7682 -36.7682 -36.7682 -36.7682 -36.7681 -36.7681 -36.7678 -36.7678 -34.0558 -34.0558 -34.0558 -34.0558 -18.3425 -18.3425 -18.2905 -18.2905 -18.0770 -18.0770 -18.0593 -18.0593 -18.0460 -18.0460 -17.9819 -17.9819 -17.9588 -17.9588 -17.8824 -17.8824 -17.8637 -17.8637 -17.8170 -17.8170 -17.8101 -17.8101 -17.7846 -17.7846 -15.1140 -15.1140 -15.1006 -15.1006 -14.7711 -14.7711 -14.7537 -14.7537 -14.7367 -14.7367 -14.7325 -14.7325 -1.0275 -1.0275 -0.9556 -0.9556 -0.8735 -0.8735 -0.7991 -0.7991 -0.7440 -0.7440 -0.7043 -0.7043 -0.6071 -0.6071 -0.5798 -0.5798 -0.4453 -0.4453 -0.2623 -0.2623 -0.1759 -0.1759 -0.1632 -0.1632 -0.1061 -0.1061 0.0474 0.0474 0.0876 0.0876 0.1583 0.1583 0.2343 0.2343 0.2790 0.2790 0.6441 0.6441 0.6530 0.6530 0.8124 0.8124 0.8724 0.8724 0.9301 0.9301 0.9400 0.9400 0.9851 0.9851 1.1146 1.1146 1.1376 1.1376 1.1523 1.1523 1.2362 1.2362 1.2998 1.2998 1.4633 1.4633 1.4787 1.4787 1.5982 1.5982 1.6473 1.6473 1.6494 1.6494 1.6637 1.6637 6.4506 6.4506 6.4697 6.4697 6.4854 6.4854 6.4931 6.4931 6.5382 6.5382 6.5475 6.5475 8.4625 8.4625 8.5120 8.5120 8.5546 8.5546 8.6208 8.6208 11.2538 11.2538 11.3317 11.3317 11.3360 11.3360 11.3799 11.3799 11.3914 11.3914 11.5035 11.5035 12.3003 12.3003 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 0.9697 0.9697 0.8870 0.8870 0.7124 0.7124 0.5853 0.5853 0.0488 0.0488 0.0252 0.0252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2857-0.4949 0.1740 ( 26240 PWs) bands (ev): -65.6596 -65.6596 -65.6596 -65.6596 -38.8505 -38.8505 -38.8503 -38.8503 -37.7348 -37.7348 -37.7344 -37.7344 -36.7682 -36.7682 -36.7682 -36.7682 -36.7681 -36.7681 -36.7678 -36.7678 -34.0558 -34.0558 -34.0558 -34.0558 -18.3199 -18.3199 -18.3028 -18.3028 -18.0740 -18.0740 -18.0495 -18.0495 -18.0389 -18.0389 -18.0281 -18.0281 -17.9317 -17.9317 -17.9022 -17.9022 -17.8493 -17.8493 -17.8361 -17.8361 -17.8045 -17.8045 -17.7788 -17.7788 -15.1159 -15.1159 -15.0978 -15.0978 -14.7734 -14.7734 -14.7501 -14.7501 -14.7373 -14.7373 -14.7321 -14.7321 -0.9802 -0.9802 -0.9589 -0.9589 -0.8728 -0.8728 -0.7934 -0.7934 -0.7252 -0.7252 -0.6974 -0.6974 -0.5465 -0.5465 -0.4932 -0.4932 -0.4721 -0.4721 -0.4526 -0.4526 -0.2542 -0.2542 -0.2027 -0.2027 -0.0782 -0.0782 0.0263 0.0263 0.1289 0.1289 0.1519 0.1519 0.2331 0.2331 0.2623 0.2623 0.6785 0.6785 0.7521 0.7521 0.8366 0.8366 0.9141 0.9141 0.9338 0.9338 0.9537 0.9537 0.9990 0.9990 1.0414 1.0414 1.0947 1.0947 1.1368 1.1368 1.2094 1.2094 1.2272 1.2272 1.4960 1.4960 1.5349 1.5349 1.5847 1.5847 1.6478 1.6478 1.6606 1.6606 1.6696 1.6696 6.4543 6.4543 6.4697 6.4697 6.4833 6.4833 6.4922 6.4922 6.5353 6.5353 6.5440 6.5440 8.4663 8.4663 8.4900 8.4900 8.5490 8.5490 8.6584 8.6584 11.2978 11.2978 11.3239 11.3239 11.3482 11.3482 11.3592 11.3592 11.3789 11.3789 11.5076 11.5076 12.1557 12.1557 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 0.9607 0.9607 0.8869 0.8869 0.7428 0.7428 0.5998 0.5998 0.0595 0.0595 0.0323 0.0323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.4977 ev ! total energy = -1109.05049396 Ry Harris-Foulkes estimate = -1109.05049397 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -632.64652263 Ry hartree contribution = 377.56407428 Ry xc contribution = -186.94880739 Ry ewald contribution = -667.01486809 Ry smearing contrib. (-TS) = -0.00437014 Ry convergence has been achieved in 15 iterations Writing output data file LiCaCrF6.save init_run : 7.41s CPU 7.61s WALL ( 1 calls) electrons : 337.25s CPU 339.98s WALL ( 1 calls) Called by init_run: wfcinit : 6.95s CPU 7.04s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 296.46s CPU 298.77s WALL ( 15 calls) sum_band : 39.27s CPU 39.63s WALL ( 15 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.12s CPU 0.11s WALL ( 16 calls) newd : 1.33s CPU 1.37s WALL ( 16 calls) mix_rho : 0.10s CPU 0.11s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.81s CPU 0.80s WALL ( 620 calls) cegterg : 288.42s CPU 290.43s WALL ( 300 calls) Called by sum_band: sum_band:bec : 1.44s CPU 1.46s WALL ( 300 calls) addusdens : 0.82s CPU 0.82s WALL ( 15 calls) Called by *egterg: h_psi : 178.18s CPU 180.12s WALL ( 1475 calls) s_psi : 12.51s CPU 12.51s WALL ( 1475 calls) g_psi : 0.31s CPU 0.34s WALL ( 1155 calls) cdiaghg : 59.13s CPU 59.11s WALL ( 1455 calls) cegterg:over : 15.54s CPU 15.60s WALL ( 1155 calls) cegterg:upda : 12.69s CPU 12.80s WALL ( 1155 calls) cegterg:last : 5.15s CPU 5.16s WALL ( 300 calls) cdiaghg:chol : 3.06s CPU 2.94s WALL ( 1455 calls) cdiaghg:inve : 2.22s CPU 2.31s WALL ( 1455 calls) cdiaghg:para : 4.78s CPU 4.64s WALL ( 2910 calls) Called by h_psi: h_psi:vloc : 149.57s CPU 151.48s WALL ( 1475 calls) h_psi:vnl : 27.55s CPU 27.59s WALL ( 1475 calls) add_vuspsi : 13.04s CPU 13.18s WALL ( 1475 calls) General routines calbec : 20.12s CPU 20.00s WALL ( 1775 calls) fft : 0.19s CPU 0.19s WALL ( 300 calls) fftw : 172.20s CPU 174.19s WALL ( 594892 calls) Parallel routines fft_scatter : 86.95s CPU 87.95s WALL ( 595192 calls) PWSCF : 5m59.68s CPU 6m 9.30s WALL This run was terminated on: 5:51:13 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=