Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:35:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 84 53 14 9810 4969 722 Max 85 54 15 9823 5010 739 Sum 3053 1939 539 353413 179865 26399 bravais-lattice index = 14 lattice parameter (alat) = 6.7524 a.u. unit-cell volume = 1274.5288 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 118.00 number of Kohn-Sham states= 142 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 646.0000 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)= 6.752369 celldm(2)= 1.302698 celldm(3)= 3.177880 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.302698 0.000000 ) a(3) = ( 0.000000 0.000000 3.177880 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.767638 -0.000000 ) b(3) = ( 0.000000 0.000000 0.314675 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) V 13.00 50.94150 V( 1.00) 8 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -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 ) ( 1.5889399 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.5889399 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.5889399 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.5889399 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1048917), wk = 0.0222222 k( 3) = ( 0.0000000 0.1535275 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1535275 0.1048917), wk = 0.0444444 k( 5) = ( 0.0000000 0.3070551 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.3070551 0.1048917), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.1048917), wk = 0.0444444 k( 9) = ( 0.1666667 0.1535275 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.1535275 0.1048917), wk = 0.0888889 k( 11) = ( 0.1666667 0.3070551 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.3070551 0.1048917), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.1048917), wk = 0.0444444 k( 15) = ( 0.3333333 0.1535275 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.1535275 0.1048917), wk = 0.0888889 k( 17) = ( 0.3333333 0.3070551 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3070551 0.1048917), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.1048917), wk = 0.0222222 k( 21) = ( -0.5000000 0.1535275 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.1535275 0.1048917), wk = 0.0444444 k( 23) = ( -0.5000000 0.3070551 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.3070551 0.1048917), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0444444 k( 9) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0444444 k( 15) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 17) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 19) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0222222 k( 21) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0444444 k( 23) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0444444 Dense grid: 353413 G-vectors FFT dimensions: ( 60, 72, 180) Smooth grid: 179865 G-vectors FFT dimensions: ( 45, 60, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.81 Mb ( 1298, 142) NL pseudopotentials 3.01 Mb ( 649, 304) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.07 Mb ( 9819) G-vector shells 0.04 Mb ( 4879) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.25 Mb ( 1298, 568) Each subspace H/S matrix 0.31 Mb ( 142, 142) Each matrix 1.32 Mb ( 304, 2, 142) Arrays for rho mixing 2.64 Mb ( 21600, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 117.98714, renormalised to 118.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 11.3 secs per-process dynamical memory: 122.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 33.1 secs total energy = -932.75009407 Ry Harris-Foulkes estimate = -938.44013324 Ry estimated scf accuracy < 7.14876919 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 total cpu time spent up to now is 74.7 secs total energy = -921.64053209 Ry Harris-Foulkes estimate = -952.24586537 Ry estimated scf accuracy < 147.20969661 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 5.0 total cpu time spent up to now is 116.8 secs total energy = -937.01303018 Ry Harris-Foulkes estimate = -938.01611322 Ry estimated scf accuracy < 3.16175439 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-03, avg # of iterations = 1.6 total cpu time spent up to now is 137.0 secs total energy = -937.03259509 Ry Harris-Foulkes estimate = -937.21283951 Ry estimated scf accuracy < 0.86924612 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-04, avg # of iterations = 5.1 total cpu time spent up to now is 171.3 secs total energy = -937.28643545 Ry Harris-Foulkes estimate = -937.36910703 Ry estimated scf accuracy < 0.47281154 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-04, avg # of iterations = 1.1 total cpu time spent up to now is 190.9 secs total energy = -937.21625903 Ry Harris-Foulkes estimate = -937.30042932 Ry estimated scf accuracy < 0.27853702 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 5.2 negative rho (up, down): 5.647E-05 0.000E+00 total cpu time spent up to now is 224.7 secs total energy = -937.20051871 Ry Harris-Foulkes estimate = -937.39171422 Ry estimated scf accuracy < 0.57067229 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 3.6 negative rho (up, down): 8.817E-05 0.000E+00 total cpu time spent up to now is 247.9 secs total energy = -937.23658311 Ry Harris-Foulkes estimate = -937.25016028 Ry estimated scf accuracy < 0.06358108 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-05, avg # of iterations = 5.5 negative rho (up, down): 8.784E-05 0.000E+00 total cpu time spent up to now is 284.6 secs total energy = -937.28229556 Ry Harris-Foulkes estimate = -937.28576265 Ry estimated scf accuracy < 0.01685392 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 1.2 negative rho (up, down): 1.193E-04 0.000E+00 total cpu time spent up to now is 304.4 secs total energy = -937.28044271 Ry Harris-Foulkes estimate = -937.28282449 Ry estimated scf accuracy < 0.00823993 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-06, avg # of iterations = 4.2 negative rho (up, down): 9.129E-05 0.000E+00 total cpu time spent up to now is 333.2 secs total energy = -937.28244265 Ry Harris-Foulkes estimate = -937.28263757 Ry estimated scf accuracy < 0.00057392 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-07, avg # of iterations = 4.3 negative rho (up, down): 1.128E-04 0.000E+00 total cpu time spent up to now is 359.2 secs total energy = -937.28252569 Ry Harris-Foulkes estimate = -937.28254366 Ry estimated scf accuracy < 0.00008491 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-08, avg # of iterations = 4.8 negative rho (up, down): 1.165E-04 0.000E+00 total cpu time spent up to now is 394.0 secs total energy = -937.28255363 Ry Harris-Foulkes estimate = -937.28257327 Ry estimated scf accuracy < 0.00004696 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-08, avg # of iterations = 2.7 negative rho (up, down): 1.151E-04 0.000E+00 total cpu time spent up to now is 415.5 secs total energy = -937.28255921 Ry Harris-Foulkes estimate = -937.28255991 Ry estimated scf accuracy < 0.00000321 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-09, avg # of iterations = 5.1 negative rho (up, down): 1.154E-04 0.000E+00 total cpu time spent up to now is 455.2 secs total energy = -937.28256409 Ry Harris-Foulkes estimate = -937.28256565 Ry estimated scf accuracy < 0.00000684 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-09, avg # of iterations = 2.1 negative rho (up, down): 1.143E-04 0.000E+00 total cpu time spent up to now is 475.9 secs total energy = -937.28256376 Ry Harris-Foulkes estimate = -937.28256437 Ry estimated scf accuracy < 0.00000246 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 4.0 negative rho (up, down): 1.143E-04 0.000E+00 total cpu time spent up to now is 505.9 secs total energy = -937.28256440 Ry Harris-Foulkes estimate = -937.28256444 Ry estimated scf accuracy < 0.00000024 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 1.6 negative rho (up, down): 1.143E-04 0.000E+00 total cpu time spent up to now is 526.1 secs total energy = -937.28256437 Ry Harris-Foulkes estimate = -937.28256441 Ry estimated scf accuracy < 0.00000014 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 4.1 negative rho (up, down): 1.142E-04 0.000E+00 total cpu time spent up to now is 553.2 secs total energy = -937.28256439 Ry Harris-Foulkes estimate = -937.28256440 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-12, avg # of iterations = 5.1 negative rho (up, down): 1.144E-04 0.000E+00 total cpu time spent up to now is 591.0 secs total energy = -937.28256440 Ry Harris-Foulkes estimate = -937.28256441 Ry estimated scf accuracy < 0.00000003 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-12, avg # of iterations = 2.5 negative rho (up, down): 1.147E-04 0.000E+00 total cpu time spent up to now is 612.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22413 PWs) bands (ev): -58.4464 -58.4464 -58.4442 -58.4442 -58.4316 -58.4316 -58.4294 -58.4294 -38.7664 -38.7664 -38.7664 -38.7664 -33.0051 -33.0051 -32.9976 -32.9976 -32.9619 -32.9619 -32.9552 -32.9552 -32.2105 -32.2105 -32.1910 -32.1910 -32.1582 -32.1582 -32.1396 -32.1396 -31.9431 -31.9431 -31.9208 -31.9208 -31.8873 -31.8873 -31.8630 -31.8630 -12.6629 -12.6629 -12.4553 -12.4553 -11.8043 -11.8043 -11.5649 -11.5649 -11.4251 -11.4251 -11.3933 -11.3933 -10.9285 -10.9285 -10.8458 -10.8458 -10.8387 -10.8387 -10.7766 -10.7766 0.7116 0.7116 0.7284 0.7284 0.8119 0.8119 0.9045 0.9045 1.0664 1.0664 1.1054 1.1054 1.5772 1.5772 1.8371 1.8371 1.9797 1.9797 2.1200 2.1200 2.2717 2.2717 2.4155 2.4155 2.5313 2.5313 2.6485 2.6485 2.6946 2.6946 2.8930 2.8930 2.9277 2.9277 2.9318 2.9318 3.2394 3.2394 3.2584 3.2584 3.3596 3.3596 3.4053 3.4053 3.4635 3.4635 3.6169 3.6169 3.6500 3.6500 3.6626 3.6626 3.8653 3.8653 4.0269 4.0269 4.1538 4.1538 4.4417 4.4417 7.0272 7.0272 7.2872 7.2872 8.2560 8.2560 8.3260 8.3260 8.4891 8.4891 8.7835 8.7835 8.9224 8.9224 9.3088 9.3088 9.5992 9.5992 9.7876 9.7876 9.8477 9.8477 9.9179 9.9179 10.0011 10.0011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1049 ( 22449 PWs) bands (ev): -58.4459 -58.4459 -58.4448 -58.4448 -58.4310 -58.4310 -58.4299 -58.4299 -38.7664 -38.7664 -38.7664 -38.7664 -33.0035 -33.0035 -32.9997 -32.9997 -32.9600 -32.9600 -32.9567 -32.9567 -32.2067 -32.2067 -32.1974 -32.1974 -32.1520 -32.1520 -32.1432 -32.1432 -31.9389 -31.9389 -31.9285 -31.9285 -31.8791 -31.8791 -31.8676 -31.8676 -12.6205 -12.6205 -12.5195 -12.5195 -11.7299 -11.7299 -11.6120 -11.6120 -11.4200 -11.4200 -11.4051 -11.4051 -10.9169 -10.9169 -10.8849 -10.8849 -10.8042 -10.8042 -10.7824 -10.7824 0.7157 0.7157 0.7240 0.7240 0.8598 0.8598 0.9414 0.9414 0.9806 0.9806 1.0378 1.0378 1.7108 1.7108 1.8706 1.8706 1.9882 1.9882 2.1710 2.1710 2.1814 2.1814 2.3084 2.3084 2.5571 2.5571 2.6160 2.6160 2.7788 2.7788 2.8655 2.8655 2.9316 2.9316 2.9367 2.9367 3.1284 3.1284 3.1978 3.1978 3.3557 3.3557 3.3868 3.3868 3.4401 3.4401 3.5118 3.5118 3.8107 3.8107 3.8633 3.8633 3.9618 3.9618 4.0547 4.0547 4.1154 4.1154 4.3003 4.3003 7.0914 7.0914 7.2208 7.2208 8.2777 8.2777 8.3123 8.3123 8.5678 8.5678 8.7165 8.7165 8.9383 8.9383 9.0856 9.0856 9.7854 9.7854 9.8046 9.8046 9.8280 9.8280 9.9495 9.9495 10.0137 10.0138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1535-0.0000 ( 22483 PWs) bands (ev): -58.4464 -58.4464 -58.4442 -58.4442 -58.4316 -58.4316 -58.4294 -58.4294 -38.7664 -38.7664 -38.7664 -38.7664 -33.0054 -33.0054 -32.9978 -32.9978 -32.9624 -32.9624 -32.9557 -32.9557 -32.2107 -32.2107 -32.1911 -32.1911 -32.1585 -32.1585 -32.1400 -32.1400 -31.9431 -31.9431 -31.9207 -31.9207 -31.8874 -31.8874 -31.8630 -31.8630 -12.6330 -12.6330 -12.4330 -12.4330 -11.7699 -11.7699 -11.5502 -11.5502 -11.4240 -11.4240 -11.3883 -11.3883 -10.9513 -10.9513 -10.8537 -10.8537 -10.8510 -10.8510 -10.7643 -10.7643 0.6842 0.6842 0.7052 0.7052 0.7635 0.7635 0.8659 0.8659 1.0531 1.0531 1.0998 1.0998 1.2127 1.2127 1.5235 1.5235 1.5969 1.5969 1.9192 1.9192 2.0212 2.0212 2.3151 2.3151 2.5778 2.5778 2.6730 2.6730 2.7051 2.7051 2.8849 2.8849 2.9455 2.9455 3.0214 3.0214 3.2582 3.2582 3.4543 3.4543 3.5005 3.5005 3.5686 3.5686 3.6150 3.6150 3.6968 3.6968 3.7875 3.7875 3.8637 3.8637 3.9907 3.9907 4.0751 4.0751 4.1627 4.1627 4.4544 4.4544 7.0464 7.0464 7.2908 7.2908 8.2377 8.2377 8.3167 8.3167 8.4912 8.4912 8.8010 8.8010 8.8800 8.8800 9.3433 9.3433 9.5837 9.5837 9.7974 9.7974 9.8467 9.8467 10.0041 10.0041 10.0219 10.0219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1535 0.1049 ( 22452 PWs) bands (ev): -58.4459 -58.4459 -58.4448 -58.4448 -58.4310 -58.4310 -58.4299 -58.4299 -38.7664 -38.7664 -38.7664 -38.7664 -33.0037 -33.0037 -33.0000 -33.0000 -32.9605 -32.9605 -32.9572 -32.9572 -32.2068 -32.2068 -32.1975 -32.1975 -32.1524 -32.1524 -32.1435 -32.1435 -31.9389 -31.9389 -31.9284 -31.9284 -31.8792 -31.8792 -31.8677 -31.8677 -12.5918 -12.5918 -12.4942 -12.4942 -11.7007 -11.7007 -11.5922 -11.5922 -11.4184 -11.4184 -11.4017 -11.4017 -10.9382 -10.9382 -10.9019 -10.9019 -10.8052 -10.8052 -10.7743 -10.7743 0.6893 0.6893 0.6998 0.6998 0.8059 0.8059 0.8896 0.8896 0.9482 0.9482 1.0219 1.0219 1.3550 1.3550 1.5039 1.5039 1.6731 1.6731 1.8652 1.8652 2.0754 2.0754 2.2128 2.2128 2.5100 2.5100 2.6191 2.6191 2.7974 2.7974 2.9080 2.9080 2.9880 2.9880 3.0722 3.0722 3.1934 3.1934 3.3523 3.3523 3.4818 3.4818 3.5386 3.5386 3.6140 3.6140 3.7284 3.7284 3.8707 3.8707 3.9435 3.9435 4.0686 4.0686 4.0991 4.0991 4.1368 4.1368 4.3345 4.3345 7.1063 7.1063 7.2280 7.2280 8.2615 8.2615 8.3007 8.3007 8.5649 8.5649 8.7151 8.7151 8.9387 8.9387 9.1233 9.1233 9.7787 9.7787 9.8108 9.8108 9.8316 9.8316 9.9817 9.9817 10.0113 10.0113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3071-0.0000 ( 22524 PWs) bands (ev): -58.4463 -58.4463 -58.4442 -58.4442 -58.4316 -58.4316 -58.4294 -58.4294 -38.7664 -38.7664 -38.7664 -38.7664 -33.0058 -33.0058 -32.9983 -32.9983 -32.9632 -32.9632 -32.9565 -32.9565 -32.2109 -32.2109 -32.1913 -32.1913 -32.1590 -32.1590 -32.1405 -32.1405 -31.9430 -31.9430 -31.9206 -31.9206 -31.8874 -31.8874 -31.8630 -31.8630 -12.5832 -12.5832 -12.3964 -12.3964 -11.7103 -11.7103 -11.5268 -11.5268 -11.4223 -11.4223 -11.3788 -11.3788 -10.9916 -10.9916 -10.8765 -10.8765 -10.8620 -10.8620 -10.7459 -10.7459 0.6416 0.6416 0.6686 0.6686 0.6804 0.6804 0.7965 0.7965 0.8264 0.8264 1.0310 1.0310 1.0701 1.0701 1.1534 1.1534 1.2789 1.2789 1.4859 1.4859 1.8920 1.8920 2.1828 2.1828 2.1992 2.1992 2.7222 2.7222 2.7327 2.7327 2.9745 2.9745 3.0044 3.0044 3.0272 3.0272 3.3853 3.3853 3.5234 3.5234 3.6070 3.6070 3.6892 3.6892 3.7087 3.7087 3.8926 3.8926 3.9981 3.9981 4.1532 4.1532 4.1743 4.1743 4.2254 4.2254 4.3287 4.3287 4.4991 4.4991 7.0793 7.0793 7.2959 7.2959 8.2079 8.2079 8.3017 8.3017 8.5172 8.5172 8.7737 8.7737 8.8373 8.8373 9.3422 9.3422 9.5507 9.5507 9.8119 9.8119 9.8488 9.8488 9.9939 9.9939 10.0129 10.0129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3071 0.1049 ( 22509 PWs) bands (ev): -58.4459 -58.4459 -58.4448 -58.4448 -58.4310 -58.4310 -58.4299 -58.4299 -38.7664 -38.7664 -38.7664 -38.7664 -33.0041 -33.0041 -33.0004 -33.0004 -32.9613 -32.9613 -32.9580 -32.9580 -32.2071 -32.2071 -32.1977 -32.1977 -32.1529 -32.1529 -32.1441 -32.1441 -31.9388 -31.9388 -31.9283 -31.9283 -31.8792 -31.8792 -31.8677 -31.8677 -12.5440 -12.5440 -12.4525 -12.4525 -11.6506 -11.6506 -11.5596 -11.5596 -11.4157 -11.4157 -11.3950 -11.3950 -10.9759 -10.9759 -10.9317 -10.9317 -10.8068 -10.8068 -10.7621 -10.7621 0.6480 0.6480 0.6616 0.6616 0.6996 0.6996 0.7484 0.7484 0.8858 0.8858 0.9964 0.9964 1.0611 1.0611 1.1101 1.1101 1.3675 1.3675 1.4816 1.4816 1.9481 1.9481 2.0865 2.0865 2.2368 2.2368 2.4714 2.4714 2.8230 2.8230 2.9555 2.9555 3.1248 3.1248 3.1982 3.1982 3.2996 3.2996 3.4882 3.4882 3.6253 3.6253 3.6581 3.6581 3.6755 3.6755 3.8525 3.8525 4.1432 4.1432 4.1657 4.1657 4.1705 4.1705 4.2492 4.2492 4.3134 4.3134 4.4047 4.4047 7.1319 7.1319 7.2397 7.2397 8.2349 8.2349 8.2814 8.2814 8.5695 8.5695 8.6821 8.6821 8.9466 8.9466 9.1512 9.1512 9.7387 9.7387 9.8217 9.8217 9.8383 9.8383 9.9942 9.9942 10.0077 10.0077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 22478 PWs) bands (ev): -58.4449 -58.4449 -58.4427 -58.4427 -58.4320 -58.4320 -58.4299 -58.4299 -38.7661 -38.7661 -38.7661 -38.7661 -33.0042 -33.0042 -32.9967 -32.9967 -32.9662 -32.9662 -32.9594 -32.9594 -32.2115 -32.2115 -32.1932 -32.1932 -32.1658 -32.1658 -32.1485 -32.1485 -31.9465 -31.9465 -31.9234 -31.9234 -31.8979 -31.8979 -31.8730 -31.8730 -12.5184 -12.5184 -12.3068 -12.3068 -11.7378 -11.7378 -11.5059 -11.5059 -11.4315 -11.4315 -11.3859 -11.3859 -10.9122 -10.9122 -10.8379 -10.8379 -10.8341 -10.8341 -10.7860 -10.7860 0.4432 0.4432 0.5158 0.5158 0.7446 0.7446 1.0959 1.0959 1.0987 1.0987 1.2163 1.2163 1.7484 1.7484 1.7585 1.7585 1.8862 1.8862 1.9927 1.9927 1.9980 1.9980 2.1542 2.1542 2.4524 2.4524 2.5875 2.5875 2.6555 2.6555 2.8331 2.8331 2.9510 2.9510 2.9999 2.9999 3.0693 3.0693 3.2541 3.2541 3.2743 3.2743 3.3427 3.3427 3.4383 3.4383 3.6679 3.6679 3.8226 3.8226 3.8914 3.8914 3.9478 3.9478 3.9837 3.9837 4.1890 4.1890 4.3081 4.3081 7.3516 7.3516 7.4026 7.4026 8.3013 8.3013 8.3586 8.3586 8.5903 8.5903 8.7576 8.7576 8.8156 8.8156 9.1151 9.1151 9.1312 9.1312 9.1467 9.1467 9.3561 9.3561 9.3996 9.3996 9.7531 9.7531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1049 ( 22490 PWs) bands (ev): -58.4444 -58.4444 -58.4433 -58.4433 -58.4314 -58.4314 -58.4304 -58.4304 -38.7661 -38.7661 -38.7661 -38.7661 -33.0026 -33.0026 -32.9988 -32.9988 -32.9643 -32.9643 -32.9608 -32.9608 -32.2081 -32.2081 -32.1991 -32.1991 -32.1602 -32.1602 -32.1516 -32.1516 -31.9424 -31.9424 -31.9318 -31.9318 -31.8891 -31.8891 -31.8775 -31.8775 -12.4762 -12.4762 -12.3738 -12.3738 -11.6608 -11.6608 -11.5457 -11.5457 -11.4258 -11.4258 -11.4057 -11.4057 -10.9018 -10.9018 -10.8730 -10.8730 -10.8048 -10.8048 -10.7889 -10.7889 0.4585 0.4585 0.4952 0.4952 0.8360 0.8360 1.0606 1.0606 1.0837 1.0837 1.0868 1.0868 1.7730 1.7730 1.8065 1.8065 1.9202 1.9202 1.9456 1.9456 2.1251 2.1251 2.1273 2.1273 2.5042 2.5042 2.6027 2.6027 2.6353 2.6353 2.6979 2.6979 2.9700 2.9700 2.9961 2.9961 3.1014 3.1014 3.1898 3.1898 3.2861 3.2861 3.3453 3.3453 3.5508 3.5508 3.6373 3.6373 3.7117 3.7117 3.7616 3.7616 4.0189 4.0189 4.0229 4.0229 4.2569 4.2569 4.3197 4.3197 7.3665 7.3665 7.3914 7.3914 8.3196 8.3196 8.3472 8.3472 8.6318 8.6318 8.7187 8.7187 8.8483 8.8483 8.9864 8.9864 9.1221 9.1221 9.1347 9.1347 9.3975 9.3975 9.4011 9.4011 9.8467 9.8467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1535-0.0000 ( 22474 PWs) bands (ev): -58.4448 -58.4448 -58.4427 -58.4427 -58.4320 -58.4320 -58.4299 -58.4299 -38.7661 -38.7661 -38.7661 -38.7661 -33.0044 -33.0044 -32.9970 -32.9970 -32.9666 -32.9666 -32.9599 -32.9599 -32.2116 -32.2116 -32.1934 -32.1934 -32.1661 -32.1661 -32.1488 -32.1488 -31.9465 -31.9465 -31.9233 -31.9233 -31.8980 -31.8980 -31.8730 -31.8730 -12.4893 -12.4893 -12.2863 -12.2863 -11.7041 -11.7041 -11.4953 -11.4953 -11.4305 -11.4305 -11.3806 -11.3806 -10.9338 -10.9338 -10.8492 -10.8492 -10.8389 -10.8389 -10.7680 -10.7680 0.4269 0.4269 0.4913 0.4913 0.7125 0.7125 1.0300 1.0300 1.1138 1.1138 1.2093 1.2093 1.3487 1.3487 1.5465 1.5465 1.6548 1.6548 1.6621 1.6621 1.8109 1.8109 1.9825 1.9825 2.2598 2.2598 2.6259 2.6259 2.6349 2.6349 2.9438 2.9438 2.9651 2.9651 3.0695 3.0695 3.2120 3.2120 3.3807 3.3807 3.3960 3.3960 3.5988 3.5988 3.7268 3.7268 3.7883 3.7883 3.8474 3.8474 3.9181 3.9181 4.0226 4.0226 4.0621 4.0621 4.2280 4.2280 4.3106 4.3106 7.3597 7.3597 7.4123 7.4123 8.2897 8.2897 8.3386 8.3386 8.5789 8.5789 8.7813 8.7813 8.8243 8.8243 9.1263 9.1263 9.1411 9.1411 9.1611 9.1611 9.3647 9.3647 9.4172 9.4172 10.1203 10.1206 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1535 0.1049 ( 22481 PWs) bands (ev): -58.4444 -58.4444 -58.4433 -58.4433 -58.4314 -58.4314 -58.4304 -58.4304 -38.7661 -38.7661 -38.7661 -38.7661 -33.0028 -33.0028 -32.9990 -32.9990 -32.9647 -32.9647 -32.9613 -32.9613 -32.2082 -32.2082 -32.1993 -32.1993 -32.1605 -32.1605 -32.1519 -32.1519 -31.9424 -31.9424 -31.9317 -31.9317 -31.8891 -31.8891 -31.8775 -31.8775 -12.4483 -12.4483 -12.3498 -12.3498 -11.6333 -11.6333 -11.5292 -11.5292 -11.4244 -11.4244 -11.4021 -11.4021 -10.9219 -10.9219 -10.8890 -10.8890 -10.8021 -10.8021 -10.7760 -10.7760 0.4406 0.4406 0.4732 0.4732 0.8011 0.8011 1.0119 1.0119 1.0421 1.0421 1.0794 1.0794 1.4579 1.4579 1.5663 1.5663 1.6739 1.6739 1.7028 1.7028 1.7709 1.7709 1.8932 1.8932 2.4374 2.4374 2.5708 2.5708 2.6616 2.6616 2.8785 2.8785 3.0241 3.0241 3.0700 3.0700 3.2427 3.2427 3.3221 3.3221 3.4053 3.4053 3.5153 3.5153 3.7084 3.7084 3.7440 3.7440 3.8478 3.8478 3.9166 3.9166 4.0182 4.0182 4.0664 4.0664 4.2927 4.2927 4.3499 4.3499 7.3731 7.3731 7.3989 7.3989 8.3091 8.3091 8.3321 8.3321 8.6198 8.6198 8.7178 8.7178 8.8842 8.8842 9.0291 9.0291 9.1359 9.1359 9.1412 9.1412 9.3901 9.3901 9.4101 9.4101 10.1437 10.1437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3071-0.0000 ( 22483 PWs) bands (ev): -58.4448 -58.4448 -58.4427 -58.4427 -58.4320 -58.4320 -58.4299 -58.4299 -38.7661 -38.7661 -38.7661 -38.7661 -33.0048 -33.0048 -32.9974 -32.9974 -32.9673 -32.9673 -32.9607 -32.9607 -32.2118 -32.2118 -32.1936 -32.1936 -32.1666 -32.1666 -32.1492 -32.1492 -31.9464 -31.9464 -31.9232 -31.9232 -31.8980 -31.8980 -31.8730 -31.8730 -12.4407 -12.4407 -12.2527 -12.2527 -11.6459 -11.6459 -11.4788 -11.4788 -11.4290 -11.4290 -11.3706 -11.3706 -10.9719 -10.9719 -10.8703 -10.8703 -10.8433 -10.8433 -10.7417 -10.7417 0.4031 0.4031 0.4535 0.4535 0.6522 0.6522 0.9111 0.9111 0.9930 0.9930 1.1025 1.1025 1.1641 1.1641 1.2263 1.2263 1.2917 1.2917 1.4317 1.4317 1.5320 1.5320 1.8274 1.8274 2.1884 2.1884 2.2270 2.2270 2.5718 2.5718 2.8389 2.8389 3.1681 3.1681 3.2356 3.2356 3.4744 3.4744 3.5139 3.5139 3.5912 3.5912 3.7428 3.7428 3.8172 3.8172 3.8805 3.8805 3.9032 3.9032 4.0964 4.0964 4.2678 4.2678 4.2877 4.2877 4.3480 4.3480 4.3521 4.3521 7.3686 7.3686 7.4211 7.4211 8.2689 8.2689 8.3099 8.3099 8.5642 8.5642 8.7864 8.7864 8.8431 8.8431 9.1598 9.1598 9.1800 9.1800 9.1951 9.1951 9.3956 9.3956 9.4169 9.4169 10.0809 10.0809 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3071 0.1049 ( 22499 PWs) bands (ev): -58.4444 -58.4444 -58.4433 -58.4433 -58.4314 -58.4314 -58.4304 -58.4304 -38.7661 -38.7661 -38.7661 -38.7661 -33.0032 -33.0032 -32.9995 -32.9995 -32.9655 -32.9655 -32.9620 -32.9620 -32.2085 -32.2085 -32.1995 -32.1995 -32.1610 -32.1610 -32.1524 -32.1524 -31.9423 -31.9423 -31.9316 -31.9316 -31.8891 -31.8891 -31.8776 -31.8776 -12.4019 -12.4019 -12.3102 -12.3102 -11.5860 -11.5860 -11.5026 -11.5026 -11.4219 -11.4219 -11.3948 -11.3948 -10.9573 -10.9573 -10.9164 -10.9164 -10.7974 -10.7974 -10.7565 -10.7565 0.4135 0.4135 0.4389 0.4389 0.7277 0.7277 0.8628 0.8628 1.0000 1.0000 1.0549 1.0549 1.1281 1.1281 1.1671 1.1671 1.3835 1.3835 1.4449 1.4449 1.5742 1.5742 1.7088 1.7088 2.1883 2.1883 2.3658 2.3658 2.5534 2.5534 2.9792 2.9792 3.0713 3.0713 3.2120 3.2120 3.4742 3.4742 3.4888 3.4888 3.5810 3.5810 3.6850 3.6850 3.7926 3.7926 3.8162 3.8162 3.9515 3.9515 4.0462 4.0462 4.2879 4.2879 4.3082 4.3082 4.3890 4.3890 4.4032 4.4032 7.3786 7.3786 7.4042 7.4042 8.2908 8.2908 8.3094 8.3094 8.6002 8.6002 8.6969 8.6969 8.9391 8.9391 9.0825 9.0825 9.1779 9.1779 9.1909 9.1909 9.3966 9.3966 9.4072 9.4072 10.1732 10.1732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 22548 PWs) bands (ev): -58.4411 -58.4411 -58.4390 -58.4390 -58.4337 -58.4337 -58.4316 -58.4316 -38.7654 -38.7654 -38.7654 -38.7654 -33.0000 -33.0000 -32.9928 -32.9928 -32.9773 -32.9773 -32.9705 -32.9705 -32.2113 -32.2113 -32.1959 -32.1959 -32.1842 -32.1842 -32.1694 -32.1694 -31.9497 -31.9497 -31.9266 -31.9266 -31.9190 -31.9190 -31.8948 -31.8948 -12.1672 -12.1672 -11.9459 -11.9459 -11.6476 -11.6476 -11.4490 -11.4490 -11.4396 -11.4396 -11.3783 -11.3783 -10.8779 -10.8779 -10.8407 -10.8407 -10.8152 -10.8152 -10.8083 -10.8083 0.3112 0.3112 0.3432 0.3432 0.4884 0.4884 1.1624 1.1624 1.1870 1.1870 1.2341 1.2341 1.4461 1.4461 1.4582 1.4582 1.7654 1.7654 1.9824 1.9824 2.0185 2.0185 2.2638 2.2638 2.4597 2.4597 2.5966 2.5966 2.6461 2.6461 2.7769 2.7769 2.8233 2.8233 2.8888 2.8888 2.9341 2.9341 3.0136 3.0136 3.1038 3.1038 3.2698 3.2698 3.3012 3.3012 3.4325 3.4325 3.6716 3.6716 3.9278 3.9278 3.9729 3.9729 4.0243 4.0243 4.1505 4.1505 4.4413 4.4413 7.6540 7.6540 7.8185 7.8185 8.2426 8.2426 8.2861 8.2861 8.5979 8.5979 8.6351 8.6351 8.6535 8.6535 8.7112 8.7112 8.8715 8.8715 8.9316 8.9316 9.1338 9.1338 9.3113 9.3113 9.4123 9.4123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1049 ( 22508 PWs) bands (ev): -58.4407 -58.4407 -58.4396 -58.4396 -58.4330 -58.4330 -58.4320 -58.4320 -38.7654 -38.7654 -38.7654 -38.7654 -32.9986 -32.9986 -32.9948 -32.9948 -32.9754 -32.9754 -32.9717 -32.9717 -32.2089 -32.2089 -32.2012 -32.2012 -32.1792 -32.1792 -32.1716 -32.1716 -31.9462 -31.9462 -31.9366 -31.9366 -31.9087 -31.9087 -31.8985 -31.8985 -12.1274 -12.1274 -12.0249 -12.0249 -11.5581 -11.5581 -11.4462 -11.4462 -11.4457 -11.4457 -11.4272 -11.4272 -10.8712 -10.8712 -10.8537 -10.8537 -10.8101 -10.8101 -10.8051 -10.8051 0.2919 0.2919 0.2956 0.2956 0.6527 0.6527 0.9450 0.9450 1.1839 1.1839 1.2145 1.2145 1.4864 1.4864 1.6105 1.6105 1.6940 1.6940 1.9496 1.9496 2.1251 2.1251 2.2301 2.2301 2.5406 2.5406 2.5881 2.5881 2.6573 2.6573 2.7098 2.7098 2.8938 2.8938 2.9087 2.9087 2.9208 2.9208 3.0272 3.0272 3.0630 3.0630 3.0813 3.0813 3.3850 3.3850 3.4633 3.4633 3.7256 3.7256 3.8838 3.8838 3.8920 3.8920 3.9496 3.9496 4.3152 4.3152 4.3998 4.3998 7.7186 7.7186 7.8028 7.8028 8.2478 8.2478 8.2714 8.2714 8.6043 8.6043 8.6302 8.6302 8.6528 8.6528 8.6826 8.6826 8.8754 8.8754 8.9001 8.9001 9.1864 9.1864 9.2931 9.2931 9.4676 9.4676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1535-0.0000 ( 22506 PWs) bands (ev): -58.4411 -58.4411 -58.4390 -58.4390 -58.4337 -58.4337 -58.4316 -58.4316 -38.7654 -38.7654 -38.7654 -38.7654 -33.0002 -33.0002 -32.9930 -32.9930 -32.9777 -32.9777 -32.9709 -32.9709 -32.2115 -32.2115 -32.1961 -32.1961 -32.1844 -32.1844 -32.1696 -32.1696 -31.9496 -31.9496 -31.9266 -31.9266 -31.9190 -31.9190 -31.8948 -31.8948 -12.1404 -12.1404 -11.9316 -11.9316 -11.6178 -11.6178 -11.4464 -11.4464 -11.4380 -11.4380 -11.3720 -11.3720 -10.8951 -10.8951 -10.8484 -10.8484 -10.8122 -10.8122 -10.7793 -10.7793 0.2981 0.2981 0.3326 0.3326 0.4684 0.4684 1.1056 1.1056 1.1297 1.1297 1.2482 1.2482 1.2840 1.2840 1.3868 1.3868 1.5948 1.5948 1.6644 1.6644 1.7040 1.7040 1.9794 1.9794 2.0992 2.0992 2.6502 2.6502 2.6647 2.6647 2.7376 2.7376 2.7544 2.7544 2.8235 2.8235 2.8843 2.8843 3.1879 3.1879 3.2730 3.2730 3.4015 3.4015 3.5601 3.5601 3.6589 3.6589 3.9321 3.9321 3.9926 3.9926 4.0577 4.0577 4.1088 4.1088 4.2206 4.2206 4.4718 4.4718 7.6598 7.6598 7.8150 7.8150 8.2653 8.2653 8.3076 8.3076 8.6049 8.6049 8.6448 8.6448 8.6766 8.6766 8.7274 8.7274 8.8265 8.8265 8.9731 8.9731 9.1294 9.1294 9.3873 9.3873 9.7823 9.7823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1535 0.1049 ( 22506 PWs) bands (ev): -58.4407 -58.4407 -58.4396 -58.4396 -58.4330 -58.4330 -58.4320 -58.4320 -38.7654 -38.7654 -38.7654 -38.7654 -32.9989 -32.9989 -32.9951 -32.9951 -32.9758 -32.9758 -32.9721 -32.9721 -32.2091 -32.2091 -32.2014 -32.2014 -32.1794 -32.1794 -32.1718 -32.1718 -31.9462 -31.9462 -31.9366 -31.9366 -31.9087 -31.9087 -31.8985 -31.8985 -12.1021 -12.1021 -12.0043 -12.0043 -11.5376 -11.5376 -11.4443 -11.4443 -11.4429 -11.4429 -11.4161 -11.4161 -10.8870 -10.8870 -10.8658 -10.8658 -10.7977 -10.7977 -10.7832 -10.7832 0.2810 0.2810 0.2865 0.2865 0.6258 0.6258 0.9061 0.9061 1.1404 1.1404 1.1902 1.1902 1.3410 1.3410 1.4372 1.4372 1.5647 1.5647 1.6999 1.6999 1.7585 1.7585 1.8997 1.8997 2.3080 2.3080 2.5537 2.5537 2.6924 2.6924 2.7109 2.7109 2.7520 2.7520 2.8962 2.8962 2.9162 2.9162 2.9427 2.9427 3.3803 3.3803 3.4498 3.4498 3.5447 3.5447 3.5980 3.5980 3.8872 3.8872 3.9558 3.9558 4.0522 4.0522 4.1218 4.1218 4.3358 4.3358 4.4371 4.4371 7.7177 7.7177 7.7972 7.7972 8.2690 8.2690 8.2919 8.2919 8.6211 8.6211 8.6484 8.6484 8.6798 8.6798 8.7243 8.7243 8.8363 8.8363 8.9090 8.9090 9.1935 9.1935 9.3132 9.3132 9.8386 9.8386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3071-0.0000 ( 22495 PWs) bands (ev): -58.4411 -58.4411 -58.4389 -58.4389 -58.4337 -58.4337 -58.4315 -58.4315 -38.7654 -38.7654 -38.7654 -38.7654 -33.0007 -33.0007 -32.9935 -32.9935 -32.9783 -32.9783 -32.9716 -32.9716 -32.2118 -32.2118 -32.1964 -32.1964 -32.1848 -32.1848 -32.1700 -32.1700 -31.9496 -31.9496 -31.9265 -31.9265 -31.9190 -31.9190 -31.8948 -31.8948 -12.0963 -12.0963 -11.9087 -11.9087 -11.5688 -11.5688 -11.4400 -11.4400 -11.4356 -11.4356 -11.3601 -11.3601 -10.9252 -10.9252 -10.8639 -10.8639 -10.7991 -10.7991 -10.7391 -10.7391 0.2737 0.2737 0.3134 0.3134 0.4318 0.4318 0.9918 0.9918 1.0870 1.0870 1.1196 1.1196 1.1274 1.1274 1.2269 1.2269 1.2377 1.2377 1.3889 1.3889 1.4456 1.4456 1.7867 1.7867 1.9197 1.9197 2.3013 2.3013 2.5166 2.5166 2.5234 2.5234 2.7804 2.7804 2.8065 2.8065 2.8169 2.8169 3.2564 3.2564 3.4833 3.4833 3.6929 3.6929 3.7284 3.7284 3.8914 3.8914 4.1173 4.1173 4.2744 4.2744 4.2824 4.2824 4.3713 4.3713 4.3839 4.3839 4.5493 4.5493 7.6693 7.6693 7.8090 7.8090 8.3035 8.3035 8.3311 8.3311 8.5573 8.5573 8.6982 8.6982 8.7243 8.7243 8.7391 8.7391 8.7586 8.7586 8.9746 8.9746 9.1262 9.1262 9.4155 9.4155 10.1407 10.1407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3071 0.1049 ( 22501 PWs) bands (ev): -58.4406 -58.4406 -58.4396 -58.4396 -58.4330 -58.4330 -58.4320 -58.4320 -38.7654 -38.7654 -38.7654 -38.7654 -32.9994 -32.9994 -32.9956 -32.9956 -32.9764 -32.9764 -32.9728 -32.9728 -32.2094 -32.2094 -32.2017 -32.2017 -32.1798 -32.1798 -32.1722 -32.1722 -31.9461 -31.9461 -31.9365 -31.9365 -31.9087 -31.9087 -31.8985 -31.8985 -12.0604 -12.0604 -11.9712 -11.9712 -11.5049 -11.5049 -11.4422 -11.4422 -11.4349 -11.4349 -11.3957 -11.3957 -10.9146 -10.9146 -10.8866 -10.8866 -10.7769 -10.7769 -10.7495 -10.7495 0.2611 0.2611 0.2671 0.2671 0.5784 0.5784 0.8332 0.8332 1.0637 1.0637 1.0871 1.0871 1.1832 1.1832 1.1874 1.1874 1.3040 1.3040 1.3463 1.3463 1.5451 1.5451 1.6541 1.6541 2.1315 2.1315 2.2786 2.2786 2.4634 2.4634 2.6517 2.6517 2.7196 2.7196 2.8804 2.8804 2.8914 2.8914 2.9865 2.9865 3.4335 3.4335 3.6705 3.6705 3.7879 3.7879 3.8901 3.8901 4.0969 4.0969 4.2137 4.2137 4.3766 4.3766 4.3904 4.3904 4.4209 4.4209 4.5272 4.5272 7.7115 7.7115 7.7815 7.7815 8.3217 8.3217 8.3339 8.3339 8.5903 8.5903 8.6669 8.6669 8.7246 8.7246 8.7308 8.7308 8.7984 8.7984 8.8996 8.8996 9.1984 9.1984 9.3321 9.3321 10.2137 10.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 22526 PWs) bands (ev): -58.4369 -58.4369 -58.4369 -58.4369 -58.4347 -58.4347 -58.4347 -58.4347 -38.7651 -38.7651 -38.7651 -38.7651 -32.9905 -32.9905 -32.9905 -32.9905 -32.9835 -32.9835 -32.9835 -32.9835 -32.2031 -32.2031 -32.2031 -32.2031 -32.1884 -32.1884 -32.1884 -32.1884 -31.9422 -31.9422 -31.9422 -31.9422 -31.9141 -31.9141 -31.9141 -31.9141 -11.8074 -11.8074 -11.8074 -11.8074 -11.5843 -11.5843 -11.5843 -11.5843 -11.4047 -11.4047 -11.4047 -11.4047 -10.8519 -10.8519 -10.8519 -10.8519 -10.8126 -10.8126 -10.8126 -10.8126 0.2803 0.2803 0.2803 0.2803 0.6542 0.6542 0.6542 0.6542 1.2496 1.2496 1.2496 1.2496 1.3915 1.3915 1.3915 1.3915 2.1797 2.1797 2.1797 2.1797 2.2500 2.2500 2.2500 2.2500 2.3130 2.3130 2.3130 2.3130 2.4353 2.4353 2.4353 2.4353 2.7125 2.7125 2.7125 2.7125 2.9648 2.9648 2.9648 2.9648 3.0538 3.0538 3.0538 3.0538 3.4378 3.4378 3.4378 3.4378 3.8651 3.8651 3.8651 3.8651 3.9069 3.9069 3.9069 3.9069 4.2028 4.2028 4.2028 4.2028 7.8448 7.8448 7.8448 7.8448 8.2067 8.2067 8.2067 8.2067 8.6680 8.6680 8.6680 8.6680 8.7244 8.7244 8.7244 8.7244 9.0617 9.0617 9.0617 9.0617 9.2056 9.2056 9.2056 9.2056 9.3179 9.3179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1049 ( 22518 PWs) bands (ev): -58.4369 -58.4369 -58.4369 -58.4369 -58.4347 -58.4347 -58.4347 -58.4347 -38.7651 -38.7651 -38.7651 -38.7651 -32.9905 -32.9905 -32.9905 -32.9905 -32.9835 -32.9835 -32.9835 -32.9835 -32.2030 -32.2030 -32.2029 -32.2029 -32.1886 -32.1886 -32.1885 -32.1885 -31.9421 -31.9421 -31.9420 -31.9420 -31.9142 -31.9142 -31.9142 -31.9142 -11.8050 -11.8050 -11.8050 -11.8050 -11.5907 -11.5907 -11.5907 -11.5907 -11.4006 -11.4006 -11.4006 -11.4006 -10.8519 -10.8519 -10.8519 -10.8519 -10.8128 -10.8128 -10.8127 -10.8127 0.2430 0.2430 0.2447 0.2447 0.7040 0.7040 0.7071 0.7071 1.2461 1.2461 1.2469 1.2469 1.4911 1.4911 1.4928 1.4928 1.8209 1.8209 1.8227 1.8227 2.2504 2.2504 2.2512 2.2512 2.4140 2.4140 2.4142 2.4142 2.5862 2.5862 2.5871 2.5871 2.7510 2.7510 2.7525 2.7525 3.0374 3.0374 3.0393 3.0393 3.0899 3.0899 3.0929 3.0929 3.4053 3.4053 3.4082 3.4082 3.6088 3.6088 3.6131 3.6131 3.9239 3.9239 3.9241 3.9241 4.3051 4.3051 4.3072 4.3072 7.8857 7.8857 7.8872 7.8872 8.1852 8.1852 8.1854 8.1854 8.5964 8.5964 8.5990 8.5990 8.8185 8.8185 8.8304 8.8304 9.0323 9.0323 9.0386 9.0386 9.1981 9.1981 9.1984 9.1984 9.3244 9.3244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1535 0.0000 ( 22536 PWs) bands (ev): -58.4369 -58.4369 -58.4369 -58.4369 -58.4347 -58.4347 -58.4347 -58.4347 -38.7651 -38.7651 -38.7651 -38.7651 -32.9908 -32.9908 -32.9908 -32.9908 -32.9839 -32.9839 -32.9839 -32.9839 -32.2033 -32.2033 -32.2033 -32.2033 -32.1886 -32.1886 -32.1886 -32.1886 -31.9422 -31.9422 -31.9422 -31.9422 -31.9141 -31.9141 -31.9141 -31.9141 -11.7836 -11.7836 -11.7836 -11.7836 -11.5804 -11.5804 -11.5804 -11.5804 -11.3970 -11.3970 -11.3970 -11.3970 -10.8620 -10.8620 -10.8620 -10.8620 -10.7916 -10.7916 -10.7916 -10.7916 0.2636 0.2636 0.2636 0.2636 0.6299 0.6299 0.6299 0.6299 1.2198 1.2198 1.2198 1.2198 1.2841 1.2841 1.2841 1.2841 1.8636 1.8636 1.8636 1.8636 2.0248 2.0248 2.0248 2.0248 2.1031 2.1031 2.1031 2.1031 2.4174 2.4174 2.4174 2.4174 2.7091 2.7091 2.7091 2.7091 2.8147 2.8147 2.8147 2.8147 3.3644 3.3644 3.3644 3.3644 3.6676 3.6676 3.6676 3.6676 3.9572 3.9572 3.9572 3.9572 4.0778 4.0778 4.0778 4.0778 4.2746 4.2746 4.2746 4.2746 7.8438 7.8438 7.8438 7.8438 8.2328 8.2328 8.2328 8.2328 8.6660 8.6660 8.6660 8.6660 8.6893 8.6893 8.6893 8.6893 9.0313 9.0313 9.0313 9.0313 9.2761 9.2761 9.2761 9.2761 9.7012 9.7012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1535 0.1049 ( 22522 PWs) bands (ev): -58.4369 -58.4369 -58.4369 -58.4369 -58.4347 -58.4347 -58.4347 -58.4347 -38.7651 -38.7651 -38.7651 -38.7651 -32.9908 -32.9908 -32.9908 -32.9908 -32.9839 -32.9839 -32.9839 -32.9839 -32.2032 -32.2032 -32.2031 -32.2031 -32.1888 -32.1888 -32.1887 -32.1887 -31.9421 -31.9421 -31.9420 -31.9420 -31.9142 -31.9142 -31.9142 -31.9142 -11.7809 -11.7809 -11.7809 -11.7809 -11.5868 -11.5868 -11.5868 -11.5868 -11.3931 -11.3931 -11.3931 -11.3931 -10.8620 -10.8620 -10.8620 -10.8620 -10.7918 -10.7918 -10.7917 -10.7917 0.2309 0.2309 0.2323 0.2323 0.6689 0.6689 0.6714 0.6714 1.2053 1.2053 1.2062 1.2062 1.3825 1.3825 1.3827 1.3827 1.6757 1.6757 1.6768 1.6768 2.0168 2.0168 2.0175 2.0175 2.1431 2.1431 2.1444 2.1444 2.4778 2.4778 2.4789 2.4789 2.7595 2.7595 2.7610 2.7610 2.8063 2.8063 2.8073 2.8073 3.4261 3.4261 3.4288 3.4288 3.6253 3.6253 3.6301 3.6301 3.7885 3.7885 3.7928 3.7928 4.0922 4.0922 4.0925 4.0925 4.3535 4.3535 4.3556 4.3556 7.8810 7.8810 7.8821 7.8821 8.2146 8.2146 8.2146 8.2146 8.6090 8.6090 8.6120 8.6120 8.7771 8.7771 8.7864 8.7864 8.9883 8.9883 8.9926 8.9926 9.2633 9.2633 9.2640 9.2640 9.7169 9.7181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3071 0.0000 ( 22508 PWs) bands (ev): -58.4369 -58.4369 -58.4369 -58.4369 -58.4347 -58.4347 -58.4347 -58.4347 -38.7650 -38.7650 -38.7650 -38.7650 -32.9913 -32.9913 -32.9913 -32.9913 -32.9844 -32.9844 -32.9844 -32.9844 -32.2036 -32.2036 -32.2036 -32.2036 -32.1890 -32.1890 -32.1890 -32.1890 -31.9421 -31.9421 -31.9421 -31.9421 -31.9141 -31.9141 -31.9141 -31.9141 -11.7455 -11.7455 -11.7455 -11.7455 -11.5744 -11.5744 -11.5744 -11.5744 -11.3815 -11.3815 -11.3815 -11.3815 -10.8808 -10.8808 -10.8808 -10.8808 -10.7567 -10.7567 -10.7567 -10.7567 0.2305 0.2305 0.2305 0.2305 0.5799 0.5799 0.5799 0.5799 1.0773 1.0773 1.0773 1.0773 1.1807 1.1807 1.1807 1.1807 1.6016 1.6016 1.6016 1.6016 1.8211 1.8211 1.8211 1.8211 1.8904 1.8904 1.8904 1.8904 2.2513 2.2513 2.2513 2.2513 2.6080 2.6080 2.6080 2.6080 2.6235 2.6235 2.6235 2.6235 3.6577 3.6577 3.6577 3.6577 3.7953 3.7953 3.7953 3.7953 4.2379 4.2379 4.2379 4.2379 4.3900 4.3900 4.3900 4.3900 4.4529 4.4529 4.4529 4.4529 7.8504 7.8504 7.8504 7.8504 8.2801 8.2801 8.2801 8.2801 8.5827 8.5827 8.5827 8.5827 8.6543 8.6543 8.6543 8.6543 8.9675 8.9675 8.9675 8.9675 9.3220 9.3220 9.3220 9.3220 10.2091 10.2091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3071 0.1049 ( 22524 PWs) bands (ev): -58.4369 -58.4369 -58.4369 -58.4369 -58.4347 -58.4347 -58.4347 -58.4347 -38.7651 -38.7651 -38.7651 -38.7651 -32.9913 -32.9913 -32.9913 -32.9913 -32.9844 -32.9844 -32.9844 -32.9844 -32.2036 -32.2036 -32.2035 -32.2035 -32.1891 -32.1891 -32.1890 -32.1890 -31.9421 -31.9421 -31.9420 -31.9420 -31.9142 -31.9142 -31.9142 -31.9142 -11.7423 -11.7423 -11.7423 -11.7423 -11.5808 -11.5808 -11.5808 -11.5808 -11.3782 -11.3782 -11.3782 -11.3782 -10.8808 -10.8808 -10.8808 -10.8808 -10.7568 -10.7568 -10.7568 -10.7568 0.2052 0.2052 0.2062 0.2062 0.5979 0.5979 0.5993 0.5993 1.1313 1.1313 1.1338 1.1338 1.1666 1.1666 1.1692 1.1692 1.6094 1.6094 1.6116 1.6116 1.7391 1.7391 1.7408 1.7408 1.8535 1.8535 1.8559 1.8559 2.3581 2.3581 2.3589 2.3589 2.5089 2.5089 2.5103 2.5103 2.7503 2.7503 2.7510 2.7510 3.4987 3.4987 3.5027 3.5027 3.9137 3.9137 3.9183 3.9183 4.1208 4.1208 4.1244 4.1244 4.4454 4.4454 4.4471 4.4471 4.4778 4.4778 4.4812 4.4812 7.8709 7.8709 7.8718 7.8718 8.2725 8.2725 8.2729 8.2729 8.5880 8.5880 8.5911 8.5911 8.6874 8.6874 8.6946 8.6946 8.9209 8.9209 8.9242 8.9242 9.3117 9.3117 9.3122 9.3122 10.1807 10.1807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5420 ev ! total energy = -937.28256439 Ry Harris-Foulkes estimate = -937.28256440 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -569.15478129 Ry hartree contribution = 327.60104027 Ry xc contribution = -162.83976165 Ry ewald contribution = -532.88906098 Ry smearing contrib. (-TS) = -0.00000075 Ry convergence has been achieved in 21 iterations Writing output data file LiV2O5.save init_run : 9.44s CPU 9.65s WALL ( 1 calls) electrons : 575.11s CPU 600.89s WALL ( 1 calls) Called by init_run: wfcinit : 8.70s CPU 8.79s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 505.65s CPU 527.05s WALL ( 21 calls) sum_band : 64.88s CPU 67.26s WALL ( 21 calls) v_of_rho : 0.35s CPU 0.35s WALL ( 22 calls) v_h : 0.04s CPU 0.03s WALL ( 22 calls) v_xc : 0.32s CPU 0.32s WALL ( 22 calls) newd : 3.82s CPU 5.82s WALL ( 22 calls) mix_rho : 0.38s CPU 0.38s WALL ( 21 calls) Called by c_bands: init_us_2 : 2.09s CPU 2.16s WALL ( 1032 calls) cegterg : 482.46s CPU 503.33s WALL ( 504 calls) Called by sum_band: sum_band:bec : 3.38s CPU 3.37s WALL ( 504 calls) addusdens : 3.26s CPU 5.21s WALL ( 21 calls) Called by *egterg: h_psi : 281.30s CPU 282.96s WALL ( 2333 calls) s_psi : 28.96s CPU 28.75s WALL ( 2333 calls) g_psi : 1.14s CPU 1.17s WALL ( 1805 calls) cdiaghg : 81.60s CPU 82.73s WALL ( 2309 calls) cegterg:over : 33.68s CPU 33.62s WALL ( 1805 calls) cegterg:upda : 38.85s CPU 38.76s WALL ( 1805 calls) cegterg:last : 10.98s CPU 10.94s WALL ( 504 calls) cdiaghg:chol : 5.02s CPU 5.27s WALL ( 2309 calls) cdiaghg:inve : 4.06s CPU 4.08s WALL ( 2309 calls) cdiaghg:para : 7.17s CPU 7.28s WALL ( 4618 calls) Called by h_psi: h_psi:vloc : 222.80s CPU 224.45s WALL ( 2333 calls) h_psi:vnl : 55.59s CPU 55.61s WALL ( 2333 calls) add_vuspsi : 28.10s CPU 28.08s WALL ( 2333 calls) General routines calbec : 37.43s CPU 37.51s WALL ( 2837 calls) fft : 0.68s CPU 0.70s WALL ( 666 calls) ffts : 0.08s CPU 0.09s WALL ( 172 calls) fftw : 245.20s CPU 247.40s WALL ( 915280 calls) interpolate : 0.27s CPU 0.28s WALL ( 172 calls) Parallel routines fft_scatter : 74.57s CPU 75.44s WALL ( 916118 calls) PWSCF : 9m55.88s CPU 10m25.08s WALL This run was terminated on: 20:46:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=