Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:45:29 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 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 36 9 2879 2879 397 Max 40 40 10 2888 2888 412 Sum 2611 2611 703 207593 207593 29119 bravais-lattice index = 14 lattice parameter (alat) = 9.6021 a.u. unit-cell volume = 1470.8732 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 136.00 number of Kohn-Sham states= 164 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)= 9.602076 celldm(2)= 1.000000 celldm(3)= 1.918444 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 1.918444 ) 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 0.521256 ) 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 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 PseudoPot. # 4 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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) Ca 10.00 40.07800 Ca( 1.00) Ga 13.00 69.72300 Ga( 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 ) ( 0.9592222 ) 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 ) ( 0.9592222 ) 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 ) ( 0.9592222 ) 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 ) ( -0.9592222 ) 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 ) ( -0.9592222 ) 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 ) ( -0.9592222 ) 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 0.1737519), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1737519), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1737519), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1737519), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1737519), wk = 0.0408163 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1737519), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1737519), wk = 0.0408163 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1737519), wk = 0.0408163 k( 17) = ( -0.1428571 -0.2474358 0.1737519), wk = 0.0408163 k( 18) = ( -0.1428571 -0.4123930 0.1737519), wk = 0.0816327 k( 19) = ( -0.1428571 -0.5773503 0.1737519), wk = 0.0408163 k( 20) = ( -0.2857143 -0.4948717 0.1737519), 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: 207593 G-vectors FFT dimensions: ( 64, 64, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.85 Mb ( 740, 164) NL pseudopotentials 1.87 Mb ( 370, 332) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2882) G-vector shells 0.01 Mb ( 1331) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.41 Mb ( 740, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.66 Mb ( 332, 2, 164) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 135.97566, renormalised to 136.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 11.7 secs per-process dynamical memory: 98.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.7 total cpu time spent up to now is 42.4 secs total energy = -1107.64642319 Ry Harris-Foulkes estimate = -1109.29433708 Ry estimated scf accuracy < 2.25515315 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 3.6 total cpu time spent up to now is 68.3 secs total energy = -1108.13895143 Ry Harris-Foulkes estimate = -1109.28294424 Ry estimated scf accuracy < 2.33196075 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 2.0 total cpu time spent up to now is 88.2 secs total energy = -1108.63813597 Ry Harris-Foulkes estimate = -1108.64040006 Ry estimated scf accuracy < 0.01501576 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 5.9 total cpu time spent up to now is 122.0 secs total energy = -1108.64574061 Ry Harris-Foulkes estimate = -1108.64582921 Ry estimated scf accuracy < 0.00062885 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-07, avg # of iterations = 2.0 total cpu time spent up to now is 142.6 secs total energy = -1108.64587468 Ry Harris-Foulkes estimate = -1108.64587283 Ry estimated scf accuracy < 0.00002925 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 164.0 secs total energy = -1108.64588490 Ry Harris-Foulkes estimate = -1108.64588438 Ry estimated scf accuracy < 0.00000351 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 2.0 total cpu time spent up to now is 184.5 secs total energy = -1108.64588601 Ry Harris-Foulkes estimate = -1108.64588585 Ry estimated scf accuracy < 0.00000018 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 3.1 total cpu time spent up to now is 207.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25967 PWs) bands (ev): -38.0975 -38.0975 -38.0974 -38.0974 -34.2851 -34.2851 -34.2848 -34.2848 -18.6889 -18.6889 -18.5983 -18.5983 -18.1663 -18.1663 -18.1487 -18.1487 -18.1368 -18.1368 -18.0461 -18.0461 -18.0308 -18.0308 -18.0301 -18.0301 -18.0075 -18.0075 -17.9936 -17.9936 -17.8700 -17.8700 -17.8689 -17.8689 -15.3704 -15.3704 -15.3348 -15.3348 -15.0183 -15.0183 -15.0019 -15.0019 -14.9915 -14.9915 -14.9606 -14.9606 -10.0373 -10.0373 -10.0328 -10.0328 -10.0166 -10.0166 -10.0111 -10.0111 -9.5938 -9.5938 -9.5913 -9.5913 -9.5723 -9.5723 -9.5654 -9.5654 -9.5548 -9.5548 -9.5469 -9.5469 -2.6162 -2.6162 -2.5682 -2.5682 -1.1666 -1.1666 -1.1648 -1.1648 -0.9940 -0.9940 -0.9867 -0.9867 -0.6258 -0.6258 -0.4326 -0.4326 -0.3793 -0.3793 -0.2798 -0.2798 -0.2548 -0.2548 -0.0406 -0.0406 0.0026 0.0026 0.0273 0.0273 0.2621 0.2621 0.5830 0.5830 0.7115 0.7115 0.7131 0.7131 0.7203 0.7203 0.7734 0.7734 0.9203 0.9203 0.9292 0.9292 0.9786 0.9786 1.0681 1.0681 1.0796 1.0796 1.3124 1.3124 1.3189 1.3189 1.3744 1.3744 1.4066 1.4066 1.4907 1.4907 1.5110 1.5110 1.5184 1.5184 1.5435 1.5435 1.6070 1.6070 1.6290 1.6290 1.6325 1.6325 7.2539 7.2539 8.1413 8.1413 10.7288 10.7288 11.0671 11.0671 11.1105 11.1105 11.1215 11.1215 11.1697 11.1697 11.1807 11.1807 11.4091 11.4091 12.5007 12.5007 12.5508 12.5508 12.5677 12.5677 12.8551 12.8552 12.8577 12.8577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1738 ( 25956 PWs) bands (ev): -38.0975 -38.0975 -38.0975 -38.0975 -34.2850 -34.2850 -34.2849 -34.2849 -18.6695 -18.6695 -18.6249 -18.6249 -18.1342 -18.1342 -18.1316 -18.1316 -18.1213 -18.1213 -18.0862 -18.0862 -18.0782 -18.0782 -18.0725 -18.0725 -17.9468 -17.9468 -17.9411 -17.9411 -17.8913 -17.8913 -17.8889 -17.8889 -15.3613 -15.3613 -15.3435 -15.3435 -15.0116 -15.0116 -14.9982 -14.9982 -14.9916 -14.9916 -14.9710 -14.9710 -10.0362 -10.0362 -10.0339 -10.0339 -10.0152 -10.0152 -10.0125 -10.0125 -9.5932 -9.5932 -9.5919 -9.5919 -9.5706 -9.5706 -9.5671 -9.5671 -9.5528 -9.5528 -9.5489 -9.5489 -2.6029 -2.6029 -2.5789 -2.5789 -1.1265 -1.1265 -1.1235 -1.1235 -1.0405 -1.0405 -1.0348 -1.0348 -0.5990 -0.5990 -0.5016 -0.5016 -0.3070 -0.3070 -0.2210 -0.2210 -0.1965 -0.1965 -0.1530 -0.1530 -0.0831 -0.0831 -0.0588 -0.0588 0.3197 0.3197 0.4817 0.4817 0.7400 0.7400 0.7781 0.7781 0.7819 0.7819 0.8870 0.8870 0.8879 0.8879 0.9164 0.9164 1.0815 1.0815 1.1394 1.1394 1.1406 1.1406 1.2635 1.2635 1.2670 1.2670 1.4042 1.4042 1.4343 1.4343 1.4504 1.4504 1.4614 1.4614 1.4852 1.4852 1.5421 1.5421 1.5677 1.5677 1.5834 1.5834 1.6055 1.6055 7.4525 7.4525 7.8875 7.8875 11.0191 11.0191 11.1215 11.1215 11.1262 11.1262 11.1387 11.1387 11.1558 11.1558 11.1670 11.1670 11.3582 11.3582 11.8030 11.8030 12.6172 12.6172 12.6317 12.6317 12.7682 12.7682 12.7756 12.7756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 26019 PWs) bands (ev): -38.0975 -38.0975 -38.0974 -38.0974 -34.2850 -34.2850 -34.2847 -34.2847 -18.6549 -18.6549 -18.5906 -18.5906 -18.1674 -18.1674 -18.1582 -18.1582 -18.1444 -18.1444 -18.0885 -18.0885 -18.0820 -18.0820 -18.0292 -18.0292 -17.9552 -17.9552 -17.9464 -17.9464 -17.8976 -17.8976 -17.8852 -17.8852 -15.3644 -15.3644 -15.3375 -15.3375 -15.0132 -15.0132 -14.9963 -14.9963 -14.9929 -14.9929 -14.9638 -14.9638 -10.0358 -10.0358 -10.0326 -10.0326 -10.0167 -10.0167 -10.0129 -10.0129 -9.5928 -9.5928 -9.5908 -9.5908 -9.5706 -9.5706 -9.5660 -9.5660 -9.5555 -9.5555 -9.5500 -9.5500 -2.6245 -2.6245 -2.6049 -2.6049 -1.1348 -1.1348 -1.0616 -1.0616 -1.0405 -1.0405 -0.9533 -0.9533 -0.7501 -0.7501 -0.5550 -0.5550 -0.3147 -0.3147 -0.2699 -0.2699 -0.1219 -0.1219 -0.0478 -0.0478 -0.0009 -0.0009 0.2098 0.2098 0.4486 0.4486 0.5953 0.5953 0.6300 0.6300 0.6958 0.6958 0.7460 0.7460 0.7836 0.7836 0.8676 0.8676 0.8925 0.8925 1.0042 1.0042 1.0791 1.0791 1.1628 1.1628 1.2606 1.2606 1.2831 1.2831 1.2976 1.2976 1.3326 1.3326 1.3708 1.3708 1.4405 1.4405 1.5091 1.5091 1.5585 1.5585 1.5990 1.5990 1.6096 1.6096 1.6594 1.6594 7.4569 7.4569 8.2066 8.2066 10.8885 10.8885 11.0484 11.0484 11.0962 11.0962 11.1109 11.1109 11.1509 11.1509 11.1669 11.1669 11.4478 11.4478 12.3412 12.3412 12.4584 12.4584 12.5617 12.5617 12.7319 12.7319 12.8323 12.8323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1738 ( 26005 PWs) bands (ev): -38.0975 -38.0975 -38.0974 -38.0974 -34.2849 -34.2849 -34.2848 -34.2848 -18.6407 -18.6407 -18.6088 -18.6088 -18.1670 -18.1670 -18.1466 -18.1466 -18.1311 -18.1311 -18.1037 -18.1037 -18.0688 -18.0688 -18.0403 -18.0403 -17.9857 -17.9857 -17.9358 -17.9358 -17.8962 -17.8962 -17.8751 -17.8751 -15.3583 -15.3583 -15.3438 -15.3438 -15.0101 -15.0101 -14.9999 -14.9999 -14.9859 -14.9859 -14.9699 -14.9699 -10.0351 -10.0351 -10.0334 -10.0334 -10.0157 -10.0157 -10.0138 -10.0138 -9.5924 -9.5924 -9.5912 -9.5912 -9.5696 -9.5696 -9.5672 -9.5672 -9.5540 -9.5540 -9.5513 -9.5513 -2.6193 -2.6193 -2.6094 -2.6094 -1.1192 -1.1192 -1.0766 -1.0766 -1.0148 -1.0148 -0.9655 -0.9655 -0.7201 -0.7201 -0.6235 -0.6235 -0.2769 -0.2769 -0.2409 -0.2409 -0.1568 -0.1568 -0.1217 -0.1217 0.0512 0.0512 0.1536 0.1536 0.4575 0.4575 0.5486 0.5486 0.6450 0.6450 0.6539 0.6539 0.7970 0.7970 0.8467 0.8467 0.8958 0.8958 0.9731 0.9731 1.0261 1.0261 1.0758 1.0758 1.1860 1.1860 1.2374 1.2374 1.2778 1.2778 1.3174 1.3174 1.3291 1.3291 1.3615 1.3615 1.4691 1.4691 1.4983 1.4983 1.5097 1.5097 1.5438 1.5438 1.6109 1.6109 1.6281 1.6281 7.6263 7.6263 7.9958 7.9958 11.0877 11.0877 11.0951 11.0951 11.1219 11.1219 11.1292 11.1292 11.1409 11.1409 11.1593 11.1593 11.4134 11.4134 11.8273 11.8273 12.5231 12.5231 12.6104 12.6104 12.7297 12.7297 12.8500 12.8500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 26005 PWs) bands (ev): -38.0974 -38.0974 -38.0974 -38.0974 -34.2848 -34.2848 -34.2845 -34.2845 -18.5742 -18.5742 -18.5546 -18.5546 -18.2018 -18.2018 -18.1894 -18.1894 -18.1584 -18.1584 -18.1501 -18.1501 -18.0917 -18.0917 -18.0113 -18.0113 -17.9873 -17.9873 -17.9239 -17.9239 -17.8977 -17.8977 -17.8896 -17.8896 -15.3519 -15.3519 -15.3433 -15.3433 -15.0039 -15.0039 -14.9988 -14.9988 -14.9792 -14.9792 -14.9697 -14.9697 -10.0331 -10.0331 -10.0316 -10.0316 -10.0181 -10.0181 -10.0161 -10.0161 -9.5908 -9.5908 -9.5897 -9.5897 -9.5681 -9.5681 -9.5662 -9.5662 -9.5584 -9.5584 -9.5551 -9.5551 -2.6886 -2.6886 -2.6189 -2.6189 -1.1884 -1.1884 -1.0374 -1.0374 -0.9025 -0.9025 -0.7922 -0.7922 -0.7855 -0.7855 -0.6185 -0.6185 -0.3241 -0.3241 -0.2743 -0.2743 -0.0656 -0.0656 -0.0121 -0.0121 0.2365 0.2365 0.3042 0.3042 0.4564 0.4564 0.6063 0.6063 0.6144 0.6144 0.7329 0.7329 0.7393 0.7393 0.8791 0.8791 0.8898 0.8898 0.9181 0.9181 0.9441 0.9441 0.9858 0.9858 1.0977 1.0977 1.1229 1.1229 1.1975 1.1975 1.2217 1.2217 1.2747 1.2747 1.3471 1.3471 1.3992 1.3992 1.4697 1.4697 1.5426 1.5426 1.5589 1.5589 1.5727 1.5727 1.6916 1.6916 7.9212 7.9212 8.3449 8.3449 10.9591 10.9591 11.0650 11.0650 11.0846 11.0846 11.1162 11.1162 11.1406 11.1406 11.1832 11.1832 11.6697 11.6697 12.0874 12.0874 12.3450 12.3450 12.5280 12.5280 12.5790 12.5790 12.8491 12.8491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1738 ( 25984 PWs) bands (ev): -38.0974 -38.0974 -38.0974 -38.0974 -34.2848 -34.2848 -34.2846 -34.2846 -18.5686 -18.5686 -18.5586 -18.5586 -18.2194 -18.2194 -18.2030 -18.2030 -18.1618 -18.1618 -18.1020 -18.1020 -18.0761 -18.0761 -18.0471 -18.0471 -17.9694 -17.9694 -17.9506 -17.9506 -17.9012 -17.9012 -17.8719 -17.8719 -15.3518 -15.3518 -15.3437 -15.3437 -15.0045 -15.0045 -15.0007 -15.0007 -14.9767 -14.9767 -14.9696 -14.9696 -10.0329 -10.0329 -10.0320 -10.0320 -10.0175 -10.0175 -10.0165 -10.0165 -9.5908 -9.5908 -9.5898 -9.5898 -9.5678 -9.5678 -9.5668 -9.5668 -9.5573 -9.5573 -9.5557 -9.5557 -2.6725 -2.6725 -2.6377 -2.6377 -1.1491 -1.1491 -1.0721 -1.0721 -0.8691 -0.8691 -0.8120 -0.8120 -0.7657 -0.7657 -0.6759 -0.6759 -0.3060 -0.3060 -0.2759 -0.2759 -0.0728 -0.0728 -0.0501 -0.0501 0.3016 0.3016 0.3415 0.3415 0.4911 0.4911 0.5671 0.5671 0.6386 0.6386 0.6683 0.6683 0.7184 0.7184 0.8033 0.8033 0.9149 0.9149 0.9256 0.9256 0.9663 0.9663 1.0252 1.0252 1.0680 1.0680 1.1124 1.1124 1.1871 1.1871 1.2342 1.2342 1.3341 1.3341 1.3664 1.3664 1.4412 1.4412 1.4507 1.4507 1.4695 1.4695 1.5650 1.5650 1.6141 1.6141 1.6478 1.6478 8.0214 8.0214 8.2324 8.2324 11.0075 11.0075 11.0805 11.0805 11.0959 11.0959 11.1200 11.1200 11.1263 11.1263 11.1970 11.1970 11.6518 11.6518 11.8460 11.8460 12.4574 12.4574 12.5254 12.5254 12.6816 12.6816 12.8547 12.8547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 25941 PWs) bands (ev): -38.0974 -38.0974 -38.0974 -38.0974 -34.2847 -34.2847 -34.2844 -34.2844 -18.5485 -18.5485 -18.4223 -18.4223 -18.2869 -18.2869 -18.2154 -18.2154 -18.2107 -18.2107 -18.1589 -18.1589 -18.0555 -18.0555 -18.0519 -18.0519 -18.0159 -18.0159 -17.9582 -17.9582 -17.8708 -17.8708 -17.8585 -17.8585 -15.3511 -15.3511 -15.3395 -15.3395 -15.0037 -15.0037 -14.9970 -14.9970 -14.9765 -14.9765 -14.9624 -14.9624 -10.0323 -10.0323 -10.0296 -10.0296 -10.0211 -10.0211 -10.0167 -10.0167 -9.5898 -9.5898 -9.5887 -9.5887 -9.5692 -9.5692 -9.5637 -9.5637 -9.5623 -9.5623 -9.5566 -9.5566 -2.7420 -2.7420 -2.6105 -2.6105 -1.2863 -1.2863 -0.9589 -0.9589 -0.8168 -0.8168 -0.7022 -0.7022 -0.6040 -0.6040 -0.5539 -0.5539 -0.3963 -0.3963 -0.2502 -0.2502 -0.0481 -0.0481 0.0818 0.0818 0.0968 0.0968 0.1674 0.1674 0.4120 0.4120 0.5941 0.5941 0.6923 0.6923 0.7163 0.7163 0.7439 0.7439 0.7599 0.7599 0.7770 0.7770 0.9662 0.9662 1.0657 1.0657 1.0732 1.0732 1.0859 1.0859 1.1436 1.1436 1.1557 1.1557 1.2125 1.2125 1.2757 1.2757 1.2991 1.2991 1.3954 1.3954 1.4546 1.4546 1.4929 1.4929 1.5078 1.5078 1.6057 1.6057 1.6807 1.6807 8.3256 8.3256 8.4414 8.4414 10.8333 10.8333 11.0280 11.0280 11.0646 11.0646 11.1025 11.1025 11.1208 11.1208 11.2865 11.2865 11.8603 11.8603 12.1197 12.1197 12.3008 12.3008 12.5607 12.5607 12.6460 12.6460 12.8760 12.8760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1738 ( 25961 PWs) bands (ev): -38.0974 -38.0974 -38.0974 -38.0974 -34.2846 -34.2846 -34.2845 -34.2845 -18.5207 -18.5207 -18.4561 -18.4561 -18.2960 -18.2960 -18.2584 -18.2584 -18.1910 -18.1910 -18.1298 -18.1298 -18.0794 -18.0794 -18.0146 -18.0146 -17.9765 -17.9765 -17.9461 -17.9461 -17.9099 -17.9099 -17.8756 -17.8756 -15.3479 -15.3479 -15.3414 -15.3414 -15.0000 -15.0000 -14.9965 -14.9965 -14.9760 -14.9760 -14.9679 -14.9679 -10.0317 -10.0317 -10.0303 -10.0303 -10.0199 -10.0199 -10.0178 -10.0178 -9.5896 -9.5896 -9.5890 -9.5890 -9.5678 -9.5678 -9.5651 -9.5651 -9.5608 -9.5608 -9.5579 -9.5579 -2.7113 -2.7113 -2.6458 -2.6458 -1.2160 -1.2160 -1.0569 -1.0569 -0.7857 -0.7857 -0.7229 -0.7229 -0.6039 -0.6039 -0.5576 -0.5576 -0.3509 -0.3509 -0.2862 -0.2862 -0.0359 -0.0359 0.0327 0.0327 0.1305 0.1305 0.1622 0.1622 0.4693 0.4693 0.5537 0.5537 0.6658 0.6658 0.7220 0.7220 0.7718 0.7718 0.7798 0.7798 0.8830 0.8830 0.9503 0.9503 0.9847 0.9847 1.0052 1.0052 1.1334 1.1334 1.1545 1.1545 1.1673 1.1673 1.2025 1.2025 1.2837 1.2837 1.3082 1.3082 1.3433 1.3433 1.3615 1.3615 1.5237 1.5237 1.5971 1.5971 1.6216 1.6216 1.6517 1.6517 8.3557 8.3557 8.4136 8.4136 10.9142 10.9142 11.0563 11.0563 11.0728 11.0728 11.0866 11.0866 11.1061 11.1061 11.2191 11.2191 11.8107 11.8107 11.9249 11.9249 12.4666 12.4666 12.5573 12.5573 12.6705 12.6705 12.7984 12.7984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 26003 PWs) bands (ev): -38.0974 -38.0974 -38.0974 -38.0974 -34.2849 -34.2849 -34.2846 -34.2846 -18.5907 -18.5907 -18.5746 -18.5746 -18.1878 -18.1878 -18.1789 -18.1789 -18.1582 -18.1582 -18.1478 -18.1478 -18.0674 -18.0674 -18.0342 -18.0342 -17.9417 -17.9417 -17.9250 -17.9250 -17.9173 -17.9173 -17.8982 -17.8982 -15.3548 -15.3548 -15.3419 -15.3419 -15.0058 -15.0058 -14.9972 -14.9972 -14.9841 -14.9841 -14.9687 -14.9687 -10.0338 -10.0338 -10.0320 -10.0320 -10.0175 -10.0175 -10.0154 -10.0154 -9.5913 -9.5913 -9.5899 -9.5899 -9.5688 -9.5688 -9.5661 -9.5661 -9.5570 -9.5570 -9.5544 -9.5544 -2.6557 -2.6557 -2.6321 -2.6321 -1.0956 -1.0956 -1.0892 -1.0892 -0.9310 -0.9310 -0.9145 -0.9145 -0.7720 -0.7720 -0.6159 -0.6159 -0.2954 -0.2954 -0.2461 -0.2461 -0.1245 -0.1245 -0.0676 -0.0676 0.2826 0.2826 0.3556 0.3556 0.4234 0.4234 0.4811 0.4811 0.6892 0.6892 0.6949 0.6949 0.7844 0.7844 0.8641 0.8641 0.8714 0.8714 0.8770 0.8770 0.9849 0.9849 0.9998 0.9998 1.1323 1.1323 1.1927 1.1927 1.2180 1.2180 1.2425 1.2425 1.2633 1.2633 1.3540 1.3540 1.3660 1.3660 1.4399 1.4399 1.5430 1.5430 1.5989 1.5989 1.6026 1.6026 1.6861 1.6861 7.7875 7.7875 8.3078 8.3078 11.0083 11.0083 11.0583 11.0583 11.0990 11.0990 11.1095 11.1095 11.1273 11.1273 11.1520 11.1520 11.5728 11.5728 12.1403 12.1403 12.4312 12.4312 12.4649 12.4649 12.6863 12.6863 12.7501 12.7501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1738 ( 25994 PWs) bands (ev): -38.0974 -38.0974 -38.0974 -38.0974 -34.2848 -34.2848 -34.2847 -34.2847 -18.5907 -18.5907 -18.5758 -18.5758 -18.2138 -18.2138 -18.1416 -18.1416 -18.1285 -18.1285 -18.1170 -18.1170 -18.1105 -18.1105 -18.0601 -18.0601 -17.9941 -17.9941 -17.9298 -17.9298 -17.8880 -17.8880 -17.8712 -17.8712 -15.3559 -15.3559 -15.3420 -15.3420 -15.0110 -15.0110 -14.9981 -14.9981 -14.9782 -14.9782 -14.9678 -14.9678 -10.0336 -10.0336 -10.0322 -10.0322 -10.0172 -10.0172 -10.0156 -10.0156 -9.5912 -9.5912 -9.5902 -9.5902 -9.5688 -9.5688 -9.5662 -9.5662 -9.5565 -9.5565 -9.5548 -9.5548 -2.6557 -2.6557 -2.6347 -2.6347 -1.1156 -1.1156 -1.0400 -1.0400 -0.9606 -0.9606 -0.8846 -0.8846 -0.7584 -0.7584 -0.6769 -0.6769 -0.3104 -0.3104 -0.2147 -0.2147 -0.1114 -0.1114 -0.0807 -0.0807 0.3248 0.3248 0.3714 0.3714 0.4540 0.4540 0.4950 0.4950 0.6193 0.6193 0.6408 0.6408 0.7370 0.7370 0.8353 0.8353 0.8495 0.8495 0.9556 0.9556 0.9584 0.9584 1.0775 1.0775 1.0960 1.0960 1.1497 1.1497 1.2111 1.2111 1.2630 1.2630 1.3103 1.3103 1.3626 1.3626 1.4183 1.4183 1.4490 1.4490 1.5352 1.5352 1.6000 1.6000 1.6014 1.6014 1.6349 1.6349 7.8970 7.8970 8.1753 8.1753 11.0613 11.0613 11.0836 11.0836 11.0889 11.0889 11.1168 11.1168 11.1366 11.1366 11.1880 11.1880 11.5680 11.5680 11.9421 11.9421 12.3126 12.3126 12.5882 12.5882 12.6882 12.6882 12.7886 12.7886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 25975 PWs) bands (ev): -38.0974 -38.0974 -38.0974 -38.0974 -34.2847 -34.2847 -34.2844 -34.2844 -18.5450 -18.5450 -18.4772 -18.4772 -18.2643 -18.2643 -18.2244 -18.2244 -18.1762 -18.1762 -18.1472 -18.1472 -18.0839 -18.0839 -18.0435 -18.0435 -17.9757 -17.9757 -17.9478 -17.9478 -17.8892 -17.8892 -17.8743 -17.8743 -15.3493 -15.3493 -15.3414 -15.3414 -15.0018 -15.0018 -14.9967 -14.9967 -14.9757 -14.9757 -14.9687 -14.9687 -10.0325 -10.0325 -10.0299 -10.0299 -10.0206 -10.0206 -10.0165 -10.0165 -9.5900 -9.5900 -9.5887 -9.5887 -9.5693 -9.5693 -9.5643 -9.5643 -9.5607 -9.5607 -9.5568 -9.5568 -2.7080 -2.7080 -2.6319 -2.6319 -1.1739 -1.1739 -1.0000 -1.0000 -0.8390 -0.8390 -0.8295 -0.8295 -0.7097 -0.7097 -0.5492 -0.5492 -0.3329 -0.3329 -0.2541 -0.2541 0.0007 0.0007 0.0478 0.0478 0.1069 0.1069 0.1685 0.1685 0.4810 0.4810 0.5441 0.5441 0.6517 0.6517 0.7053 0.7053 0.7383 0.7383 0.8342 0.8342 0.8934 0.8934 0.9485 0.9485 0.9682 0.9682 1.0718 1.0718 1.0989 1.0989 1.1217 1.1217 1.1369 1.1369 1.2224 1.2224 1.2477 1.2477 1.3061 1.3061 1.4253 1.4253 1.4639 1.4639 1.5099 1.5099 1.5457 1.5457 1.5949 1.5949 1.6910 1.6910 8.2137 8.2137 8.4228 8.4228 10.9276 10.9276 11.0305 11.0305 11.0690 11.0690 11.0977 11.0977 11.1308 11.1308 11.2662 11.2662 11.8710 11.8710 11.9379 11.9379 12.3251 12.3251 12.5553 12.5553 12.6378 12.6378 12.7914 12.7914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1738 ( 25943 PWs) bands (ev): -38.0974 -38.0974 -38.0974 -38.0974 -34.2846 -34.2846 -34.2845 -34.2845 -18.5214 -18.5214 -18.5039 -18.5039 -18.2784 -18.2784 -18.2131 -18.2131 -18.1726 -18.1726 -18.1355 -18.1355 -18.0880 -18.0880 -18.0535 -18.0535 -17.9790 -17.9790 -17.9244 -17.9244 -17.8988 -17.8988 -17.8800 -17.8800 -15.3521 -15.3521 -15.3389 -15.3389 -15.0073 -15.0073 -14.9932 -14.9932 -14.9746 -14.9746 -14.9675 -14.9675 -10.0324 -10.0324 -10.0301 -10.0301 -10.0202 -10.0202 -10.0167 -10.0167 -9.5899 -9.5899 -9.5888 -9.5888 -9.5690 -9.5690 -9.5645 -9.5645 -9.5605 -9.5605 -9.5571 -9.5571 -2.6944 -2.6944 -2.6483 -2.6483 -1.1029 -1.1029 -1.0551 -1.0551 -0.8893 -0.8893 -0.7905 -0.7905 -0.7508 -0.7508 -0.5472 -0.5472 -0.3328 -0.3328 -0.2233 -0.2233 -0.0116 -0.0116 0.0347 0.0347 0.1824 0.1824 0.2261 0.2261 0.4928 0.4928 0.5438 0.5438 0.6152 0.6152 0.6629 0.6629 0.7462 0.7462 0.8044 0.8044 0.8486 0.8486 0.9117 0.9117 0.9690 0.9690 0.9871 0.9871 1.1044 1.1044 1.1563 1.1563 1.1760 1.1760 1.2125 1.2125 1.3121 1.3121 1.3199 1.3199 1.3888 1.3888 1.4541 1.4541 1.5166 1.5166 1.6064 1.6064 1.6254 1.6254 1.6469 1.6469 8.2497 8.2497 8.3812 8.3812 10.9932 10.9932 11.0396 11.0396 11.0772 11.0772 11.0947 11.0947 11.1035 11.1035 11.2326 11.2326 11.8517 11.8517 11.9388 11.9388 12.2492 12.2492 12.4817 12.4817 12.7268 12.7268 12.8971 12.8971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 25940 PWs) bands (ev): -38.0974 -38.0974 -38.0974 -38.0974 -34.2846 -34.2846 -34.2844 -34.2844 -18.5251 -18.5251 -18.3709 -18.3709 -18.3236 -18.3236 -18.2767 -18.2767 -18.1852 -18.1852 -18.1422 -18.1422 -18.1174 -18.1174 -18.0266 -18.0266 -18.0036 -18.0036 -17.9470 -17.9470 -17.8756 -17.8756 -17.8667 -17.8667 -15.3517 -15.3517 -15.3365 -15.3365 -15.0040 -15.0040 -14.9925 -14.9925 -14.9780 -14.9780 -14.9626 -14.9626 -10.0323 -10.0323 -10.0288 -10.0288 -10.0222 -10.0222 -10.0167 -10.0167 -9.5896 -9.5896 -9.5881 -9.5881 -9.5697 -9.5697 -9.5657 -9.5657 -9.5605 -9.5605 -9.5573 -9.5573 -2.7304 -2.7304 -2.6261 -2.6261 -1.2174 -1.2174 -0.9368 -0.9368 -0.7783 -0.7783 -0.6846 -0.6846 -0.6712 -0.6712 -0.6265 -0.6265 -0.3613 -0.3613 -0.2278 -0.2278 -0.0523 -0.0523 0.0150 0.0150 0.1591 0.1591 0.2001 0.2001 0.3775 0.3775 0.4355 0.4355 0.5859 0.5859 0.6559 0.6559 0.7754 0.7754 0.8376 0.8376 0.8967 0.8967 0.9051 0.9051 1.0557 1.0557 1.0836 1.0836 1.1343 1.1343 1.1669 1.1669 1.1881 1.1881 1.2155 1.2155 1.2338 1.2338 1.3128 1.3128 1.4404 1.4404 1.4744 1.4744 1.4829 1.4829 1.5053 1.5053 1.6127 1.6127 1.6697 1.6697 8.4245 8.4245 8.4596 8.4596 10.8707 10.8707 11.0211 11.0211 11.0500 11.0500 11.0972 11.0972 11.1180 11.1180 11.2994 11.2994 11.8149 11.8149 12.0466 12.0466 12.3532 12.3532 12.7008 12.7008 12.7745 12.7745 12.8152 12.8153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1738 ( 25943 PWs) bands (ev): -38.0974 -38.0974 -38.0974 -38.0974 -34.2846 -34.2846 -34.2844 -34.2844 -18.4851 -18.4851 -18.4330 -18.4330 -18.3377 -18.3377 -18.2651 -18.2651 -18.1935 -18.1935 -18.1415 -18.1415 -18.0787 -18.0787 -18.0093 -18.0093 -17.9989 -17.9989 -17.9198 -17.9198 -17.9176 -17.9176 -17.8808 -17.8808 -15.3502 -15.3502 -15.3373 -15.3373 -15.0041 -15.0041 -14.9892 -14.9892 -14.9751 -14.9751 -14.9689 -14.9689 -10.0320 -10.0320 -10.0292 -10.0292 -10.0217 -10.0217 -10.0171 -10.0171 -9.5895 -9.5895 -9.5882 -9.5882 -9.5694 -9.5694 -9.5651 -9.5651 -9.5610 -9.5610 -9.5576 -9.5576 -2.7074 -2.7074 -2.6513 -2.6513 -1.0915 -1.0915 -1.0860 -1.0860 -0.8295 -0.8295 -0.7815 -0.7815 -0.5819 -0.5819 -0.5412 -0.5412 -0.3287 -0.3287 -0.2451 -0.2451 -0.0719 -0.0719 -0.0026 -0.0026 0.1842 0.1842 0.2243 0.2243 0.3982 0.3982 0.4653 0.4653 0.5758 0.5758 0.7017 0.7017 0.7056 0.7056 0.8386 0.8386 0.8636 0.8636 0.9230 0.9230 0.9559 0.9559 1.0501 1.0501 1.1483 1.1483 1.2088 1.2088 1.2185 1.2185 1.2255 1.2255 1.2809 1.2809 1.2966 1.2966 1.3412 1.3412 1.3939 1.3939 1.5300 1.5300 1.6089 1.6089 1.6391 1.6391 1.6489 1.6489 8.4400 8.4400 8.4417 8.4417 10.9444 10.9444 11.0470 11.0470 11.0559 11.0559 11.0775 11.0775 11.0934 11.0934 11.2424 11.2424 11.8429 11.8429 12.1336 12.1336 12.3536 12.3536 12.3788 12.3788 12.6284 12.6284 12.8121 12.8122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 25928 PWs) bands (ev): -38.0974 -38.0974 -38.0974 -38.0974 -34.2846 -34.2846 -34.2844 -34.2844 -18.4920 -18.4920 -18.4127 -18.4127 -18.3164 -18.3164 -18.2548 -18.2548 -18.1792 -18.1792 -18.1760 -18.1760 -18.1174 -18.1174 -18.0530 -18.0530 -17.9586 -17.9586 -17.9226 -17.9226 -17.8941 -17.8941 -17.8872 -17.8872 -15.3518 -15.3518 -15.3347 -15.3347 -15.0036 -15.0036 -14.9875 -14.9875 -14.9790 -14.9790 -14.9663 -14.9663 -10.0322 -10.0322 -10.0284 -10.0284 -10.0229 -10.0229 -10.0166 -10.0166 -9.5895 -9.5895 -9.5877 -9.5877 -9.5703 -9.5703 -9.5656 -9.5656 -9.5614 -9.5614 -9.5566 -9.5566 -2.6958 -2.6958 -2.6580 -2.6580 -1.0134 -1.0134 -0.9759 -0.9759 -0.8578 -0.8578 -0.7575 -0.7575 -0.7246 -0.7246 -0.6597 -0.6597 -0.3001 -0.3001 -0.2467 -0.2467 0.0232 0.0232 0.0255 0.0255 0.1032 0.1032 0.2254 0.2254 0.3195 0.3195 0.4685 0.4685 0.4961 0.4961 0.5968 0.5968 0.7366 0.7366 0.9021 0.9021 0.9422 0.9422 0.9836 0.9836 1.0302 1.0302 1.0463 1.0463 1.1024 1.1024 1.1319 1.1319 1.1969 1.1969 1.2238 1.2238 1.2867 1.2867 1.3219 1.3219 1.4762 1.4762 1.4925 1.4925 1.5087 1.5087 1.5219 1.5219 1.5960 1.5960 1.6592 1.6592 8.4406 8.4406 8.4772 8.4772 10.9669 10.9669 11.0029 11.0029 11.0374 11.0374 11.0942 11.0942 11.1171 11.1171 11.3023 11.3023 11.8536 11.8536 11.9227 11.9227 12.2834 12.2834 12.6141 12.6141 12.7677 12.7677 12.8831 12.8831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1738 ( 25963 PWs) bands (ev): -38.0974 -38.0974 -38.0974 -38.0974 -34.2846 -34.2846 -34.2844 -34.2844 -18.4544 -18.4544 -18.4391 -18.4391 -18.3235 -18.3235 -18.2957 -18.2957 -18.2327 -18.2327 -18.0955 -18.0955 -18.0662 -18.0662 -18.0407 -18.0407 -17.9836 -17.9836 -17.9539 -17.9539 -17.9095 -17.9095 -17.8693 -17.8693 -15.3530 -15.3530 -15.3335 -15.3335 -15.0057 -15.0057 -14.9857 -14.9857 -14.9788 -14.9788 -14.9660 -14.9660 -10.0321 -10.0321 -10.0286 -10.0286 -10.0228 -10.0228 -10.0165 -10.0165 -9.5894 -9.5894 -9.5877 -9.5877 -9.5702 -9.5702 -9.5657 -9.5657 -9.5620 -9.5620 -9.5561 -9.5561 -2.6890 -2.6890 -2.6640 -2.6640 -1.0349 -1.0349 -0.9669 -0.9669 -0.8569 -0.8569 -0.8164 -0.8164 -0.7712 -0.7712 -0.5435 -0.5435 -0.3129 -0.3129 -0.2254 -0.2254 -0.0111 -0.0111 0.0966 0.0966 0.1702 0.1702 0.1883 0.1883 0.4156 0.4156 0.4306 0.4306 0.4537 0.4537 0.5951 0.5951 0.7509 0.7509 0.8455 0.8455 0.8883 0.8883 0.9033 0.9033 0.9482 0.9482 0.9635 0.9635 1.1958 1.1958 1.2100 1.2100 1.2335 1.2335 1.2606 1.2606 1.2736 1.2736 1.3238 1.3238 1.4283 1.4283 1.4521 1.4521 1.4868 1.4868 1.6155 1.6155 1.6400 1.6400 1.6527 1.6527 8.4374 8.4374 8.4748 8.4748 11.0238 11.0238 11.0358 11.0358 11.0565 11.0565 11.0633 11.0633 11.0869 11.0869 11.2505 11.2505 11.9966 11.9966 12.0190 12.0190 12.2442 12.2442 12.4068 12.4068 12.5003 12.5003 12.8934 12.8934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1738 ( 25994 PWs) bands (ev): -38.0974 -38.0974 -38.0974 -38.0974 -34.2848 -34.2848 -34.2847 -34.2847 -18.5826 -18.5826 -18.5812 -18.5812 -18.2138 -18.2138 -18.1779 -18.1779 -18.1744 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11.1146 11.1146 11.1328 11.1328 11.1406 11.1406 11.1784 11.1784 11.5658 11.5658 11.7759 11.7759 12.3797 12.3797 12.6918 12.6918 12.8160 12.8160 12.8608 12.8608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1738 ( 25943 PWs) bands (ev): -38.0974 -38.0974 -38.0974 -38.0974 -34.2846 -34.2846 -34.2845 -34.2845 -18.5355 -18.5355 -18.4827 -18.4827 -18.2869 -18.2869 -18.2109 -18.2109 -18.2064 -18.2064 -18.1220 -18.1220 -18.0730 -18.0730 -18.0098 -18.0098 -17.9868 -17.9868 -17.9627 -17.9627 -17.9053 -17.9053 -17.8667 -17.8667 -15.3547 -15.3547 -15.3356 -15.3356 -15.0073 -15.0073 -14.9898 -14.9898 -14.9790 -14.9790 -14.9671 -14.9671 -10.0325 -10.0325 -10.0301 -10.0301 -10.0202 -10.0202 -10.0167 -10.0167 -9.5900 -9.5900 -9.5888 -9.5888 -9.5695 -9.5695 -9.5641 -9.5641 -9.5602 -9.5602 -9.5571 -9.5571 -2.6863 -2.6863 -2.6551 -2.6551 -1.1774 -1.1774 -1.0155 -1.0155 -0.8608 -0.8608 -0.7642 -0.7642 -0.6552 -0.6552 -0.6378 -0.6378 -0.3229 -0.3229 -0.2622 -0.2622 -0.0124 -0.0124 0.0112 0.0112 0.1380 0.1380 0.2340 0.2340 0.4871 0.4871 0.5639 0.5639 0.6658 0.6658 0.6880 0.6880 0.7356 0.7356 0.7941 0.7941 0.8562 0.8562 0.9264 0.9264 0.9871 0.9871 1.0182 1.0182 1.1013 1.1013 1.1311 1.1311 1.1665 1.1665 1.2192 1.2192 1.2607 1.2607 1.3396 1.3396 1.3786 1.3786 1.4929 1.4929 1.4988 1.4988 1.5744 1.5744 1.6171 1.6171 1.6602 1.6602 8.2801 8.2801 8.3581 8.3581 10.9658 10.9658 11.0544 11.0544 11.0958 11.0958 11.1158 11.1158 11.1240 11.1240 11.1987 11.1987 11.7475 11.7475 11.8056 11.8056 12.3556 12.3556 12.6308 12.6308 12.7883 12.7883 12.8908 12.8908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1738 ( 25943 PWs) bands (ev): -38.0974 -38.0974 -38.0974 -38.0974 -34.2846 -34.2846 -34.2844 -34.2844 -18.5052 -18.5052 -18.4094 -18.4094 -18.3106 -18.3106 -18.2795 -18.2795 -18.2211 -18.2211 -18.1129 -18.1129 -18.0902 -18.0902 -18.0243 -18.0243 -18.0004 -18.0004 -17.9341 -17.9341 -17.9096 -17.9096 -17.8635 -17.8635 -15.3562 -15.3562 -15.3311 -15.3311 -15.0075 -15.0075 -14.9857 -14.9857 -14.9821 -14.9821 -14.9625 -14.9625 -10.0320 -10.0320 -10.0291 -10.0291 -10.0218 -10.0218 -10.0171 -10.0171 -9.5896 -9.5896 -9.5882 -9.5882 -9.5691 -9.5691 -9.5651 -9.5651 -9.5611 -9.5611 -9.5578 -9.5578 -2.7035 -2.7035 -2.6553 -2.6553 -1.2214 -1.2214 -0.9379 -0.9379 -0.7911 -0.7911 -0.7810 -0.7810 -0.6031 -0.6031 -0.5467 -0.5467 -0.3227 -0.3227 -0.2837 -0.2837 -0.0226 -0.0226 -0.0059 -0.0059 0.1589 0.1589 0.1660 0.1660 0.4379 0.4379 0.4495 0.4495 0.5962 0.5962 0.6660 0.6660 0.7210 0.7210 0.7616 0.7616 0.8914 0.8914 0.9566 0.9566 1.0049 1.0049 1.0893 1.0893 1.1197 1.1197 1.1530 1.1530 1.2158 1.2158 1.2269 1.2269 1.2910 1.2910 1.3087 1.3087 1.3645 1.3645 1.3993 1.3993 1.5479 1.5479 1.5830 1.5830 1.6318 1.6318 1.6419 1.6419 8.4268 8.4268 8.4604 8.4604 10.9404 10.9404 11.0341 11.0341 11.0848 11.0848 11.0982 11.0982 11.1200 11.1200 11.2020 11.2020 11.8009 11.8009 11.8294 11.8294 12.5711 12.5711 12.5952 12.5952 12.6708 12.6708 12.7017 12.7017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1738 ( 25963 PWs) bands (ev): -38.0974 -38.0974 -38.0974 -38.0974 -34.2846 -34.2846 -34.2844 -34.2844 -18.4856 -18.4856 -18.4226 -18.4226 -18.3185 -18.3185 -18.2302 -18.2302 -18.2200 -18.2200 -18.1543 -18.1543 -18.0916 -18.0916 -18.0681 -18.0681 -17.9947 -17.9947 -17.9191 -17.9191 -17.8828 -17.8828 -17.8761 -17.8761 -15.3604 -15.3604 -15.3261 -15.3261 -15.0117 -15.0117 -14.9869 -14.9869 -14.9774 -14.9774 -14.9607 -14.9607 -10.0322 -10.0322 -10.0284 -10.0284 -10.0228 -10.0228 -10.0166 -10.0166 -9.5895 -9.5895 -9.5877 -9.5877 -9.5704 -9.5704 -9.5653 -9.5653 -9.5607 -9.5607 -9.5575 -9.5575 -2.6837 -2.6837 -2.6706 -2.6706 -1.0621 -1.0621 -1.0522 -1.0522 -0.8434 -0.8434 -0.7027 -0.7027 -0.6937 -0.6937 -0.5708 -0.5708 -0.2970 -0.2970 -0.2610 -0.2610 -0.0045 -0.0045 0.0693 0.0693 0.1109 0.1109 0.2182 0.2182 0.3536 0.3536 0.4708 0.4708 0.5289 0.5289 0.5481 0.5481 0.6797 0.6797 0.8539 0.8539 0.8590 0.8590 0.9142 0.9142 0.9553 0.9553 1.1024 1.1024 1.1154 1.1154 1.1367 1.1367 1.2610 1.2610 1.2792 1.2792 1.3045 1.3045 1.3339 1.3339 1.3986 1.3986 1.5039 1.5039 1.5533 1.5533 1.5718 1.5718 1.6072 1.6072 1.6417 1.6417 8.4585 8.4585 8.4598 8.4598 10.9888 10.9888 11.0170 11.0170 11.0956 11.0956 11.1143 11.1143 11.1269 11.1269 11.1943 11.1943 11.7613 11.7613 11.8617 11.8617 12.3551 12.3551 12.6429 12.6429 12.6770 12.6770 12.6871 12.6871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.5432 ev ! total energy = -1108.64588607 Ry Harris-Foulkes estimate = -1108.64588607 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -590.11040992 Ry hartree contribution = 379.76261566 Ry xc contribution = -234.71045617 Ry ewald contribution = -663.58763564 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file LiCaGaF6.save init_run : 7.34s CPU 7.50s WALL ( 1 calls) electrons : 194.23s CPU 195.94s WALL ( 1 calls) Called by init_run: wfcinit : 6.84s CPU 6.91s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 172.67s CPU 174.10s WALL ( 8 calls) sum_band : 20.52s CPU 20.74s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.06s CPU 0.07s WALL ( 9 calls) newd : 1.00s CPU 1.05s WALL ( 9 calls) mix_rho : 0.04s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.43s WALL ( 340 calls) cegterg : 168.38s CPU 169.72s WALL ( 160 calls) Called by sum_band: sum_band:bec : 1.15s CPU 1.15s WALL ( 160 calls) addusdens : 0.74s CPU 0.75s WALL ( 8 calls) Called by *egterg: h_psi : 104.54s CPU 105.74s WALL ( 787 calls) s_psi : 8.67s CPU 8.63s WALL ( 787 calls) g_psi : 0.20s CPU 0.21s WALL ( 607 calls) cdiaghg : 33.99s CPU 34.15s WALL ( 767 calls) cegterg:over : 10.00s CPU 10.05s WALL ( 607 calls) cegterg:upda : 8.20s CPU 8.23s WALL ( 607 calls) cegterg:last : 2.90s CPU 2.89s WALL ( 160 calls) cdiaghg:chol : 1.78s CPU 1.75s WALL ( 767 calls) cdiaghg:inve : 1.34s CPU 1.36s WALL ( 767 calls) cdiaghg:para : 2.68s CPU 2.73s WALL ( 1534 calls) Called by h_psi: h_psi:vloc : 87.41s CPU 88.61s WALL ( 787 calls) h_psi:vnl : 16.52s CPU 16.55s WALL ( 787 calls) add_vuspsi : 7.87s CPU 7.96s WALL ( 787 calls) General routines calbec : 11.59s CPU 11.52s WALL ( 947 calls) fft : 0.15s CPU 0.12s WALL ( 167 calls) fftw : 98.10s CPU 99.38s WALL ( 353100 calls) Parallel routines fft_scatter : 47.92s CPU 48.48s WALL ( 353267 calls) PWSCF : 3m37.05s CPU 3m43.98s WALL This run was terminated on: 5:49:13 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=