Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:33:49 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 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 45 45 12 2301 2301 338 Max 46 46 13 2310 2310 347 Sum 1649 1649 465 83035 83035 12319 bravais-lattice index = 14 lattice parameter (alat) = 7.1016 a.u. unit-cell volume = 588.0242 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 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)= 7.101590 celldm(2)= 1.000000 celldm(3)= 1.641831 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.641831 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.609076 ) PseudoPot. # 1 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. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) As 5.00 74.92160 As( 1.00) Co 17.00 58.93320 Co( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1522690), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3045381), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1522690), wk = 0.0204082 k( 6) = ( 0.0000000 0.1428571 -0.3045381), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1522690), wk = 0.0204082 k( 9) = ( 0.0000000 0.2857143 -0.3045381), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1522690), wk = 0.0204082 k( 12) = ( 0.0000000 0.4285714 -0.3045381), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0102041 k( 14) = ( 0.1428571 0.1428571 0.1522690), wk = 0.0204082 k( 15) = ( 0.1428571 0.1428571 -0.3045381), wk = 0.0102041 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0204082 k( 17) = ( 0.1428571 0.2857143 0.1522690), wk = 0.0204082 k( 18) = ( 0.1428571 0.2857143 -0.3045381), wk = 0.0204082 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0204082 k( 20) = ( 0.1428571 0.4285714 0.1522690), wk = 0.0204082 k( 21) = ( 0.1428571 0.4285714 -0.3045381), wk = 0.0204082 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0102041 k( 23) = ( 0.2857143 0.2857143 0.1522690), wk = 0.0204082 k( 24) = ( 0.2857143 0.2857143 -0.3045381), wk = 0.0102041 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0204082 k( 26) = ( 0.2857143 0.4285714 0.1522690), wk = 0.0204082 k( 27) = ( 0.2857143 0.4285714 -0.3045381), wk = 0.0204082 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0102041 k( 29) = ( 0.4285714 0.4285714 0.1522690), wk = 0.0204082 k( 30) = ( 0.4285714 0.4285714 -0.3045381), wk = 0.0102041 k( 31) = ( 0.0000000 -0.1428571 0.1522690), wk = 0.0204082 k( 32) = ( 0.0000000 -0.2857143 0.1522690), wk = 0.0204082 k( 33) = ( 0.0000000 -0.4285714 0.1522690), wk = 0.0204082 k( 34) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0102041 k( 35) = ( 0.1428571 -0.1428571 0.1522690), wk = 0.0102041 k( 36) = ( -0.1428571 0.1428571 0.1522690), wk = 0.0102041 k( 37) = ( 0.1428571 -0.1428571 -0.3045381), wk = 0.0102041 k( 38) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0204082 k( 39) = ( -0.1428571 -0.2857143 0.1522690), wk = 0.0204082 k( 40) = ( 0.2857143 -0.1428571 0.1522690), wk = 0.0204082 k( 41) = ( -0.2857143 0.1428571 0.1522690), wk = 0.0204082 k( 42) = ( 0.2857143 -0.1428571 -0.3045381), wk = 0.0204082 k( 43) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0204082 k( 44) = ( -0.1428571 -0.4285714 0.1522690), wk = 0.0204082 k( 45) = ( 0.4285714 -0.1428571 0.1522690), wk = 0.0204082 k( 46) = ( -0.4285714 0.1428571 0.1522690), wk = 0.0204082 k( 47) = ( 0.4285714 -0.1428571 -0.3045381), wk = 0.0204082 k( 48) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0102041 k( 49) = ( 0.2857143 -0.2857143 0.1522690), wk = 0.0102041 k( 50) = ( -0.2857143 0.2857143 0.1522690), wk = 0.0102041 k( 51) = ( 0.2857143 -0.2857143 -0.3045381), wk = 0.0102041 k( 52) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0204082 k( 53) = ( -0.2857143 -0.4285714 0.1522690), wk = 0.0204082 k( 54) = ( 0.4285714 -0.2857143 0.1522690), wk = 0.0204082 k( 55) = ( -0.4285714 0.2857143 0.1522690), wk = 0.0204082 k( 56) = ( 0.4285714 -0.2857143 -0.3045381), wk = 0.0204082 k( 57) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0102041 k( 58) = ( 0.4285714 -0.4285714 0.1522690), wk = 0.0102041 k( 59) = ( -0.4285714 0.4285714 0.1522690), wk = 0.0102041 k( 60) = ( 0.4285714 -0.4285714 -0.3045381), wk = 0.0102041 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0204082 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0204082 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0102041 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0204082 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0102041 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0204082 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0204082 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0204082 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0204082 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0204082 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0204082 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0102041 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0204082 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0102041 k( 25) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0204082 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0204082 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0204082 k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0102041 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0204082 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0102041 k( 31) = ( 0.0000000 -0.1428571 0.2500000), wk = 0.0204082 k( 32) = ( 0.0000000 -0.2857143 0.2500000), wk = 0.0204082 k( 33) = ( 0.0000000 -0.4285714 0.2500000), wk = 0.0204082 k( 34) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0102041 k( 35) = ( 0.1428571 -0.1428571 0.2500000), wk = 0.0102041 k( 36) = ( -0.1428571 0.1428571 0.2500000), wk = 0.0102041 k( 37) = ( 0.1428571 -0.1428571 -0.5000000), wk = 0.0102041 k( 38) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0204082 k( 39) = ( -0.1428571 -0.2857143 0.2500000), wk = 0.0204082 k( 40) = ( 0.2857143 -0.1428571 0.2500000), wk = 0.0204082 k( 41) = ( -0.2857143 0.1428571 0.2500000), wk = 0.0204082 k( 42) = ( 0.2857143 -0.1428571 -0.5000000), wk = 0.0204082 k( 43) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0204082 k( 44) = ( -0.1428571 -0.4285714 0.2500000), wk = 0.0204082 k( 45) = ( 0.4285714 -0.1428571 0.2500000), wk = 0.0204082 k( 46) = ( -0.4285714 0.1428571 0.2500000), wk = 0.0204082 k( 47) = ( 0.4285714 -0.1428571 -0.5000000), wk = 0.0204082 k( 48) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0102041 k( 49) = ( 0.2857143 -0.2857143 0.2500000), wk = 0.0102041 k( 50) = ( -0.2857143 0.2857143 0.2500000), wk = 0.0102041 k( 51) = ( 0.2857143 -0.2857143 -0.5000000), wk = 0.0102041 k( 52) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0204082 k( 53) = ( -0.2857143 -0.4285714 0.2500000), wk = 0.0204082 k( 54) = ( 0.4285714 -0.2857143 0.2500000), wk = 0.0204082 k( 55) = ( -0.4285714 0.2857143 0.2500000), wk = 0.0204082 k( 56) = ( 0.4285714 -0.2857143 -0.5000000), wk = 0.0204082 k( 57) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0102041 k( 58) = ( 0.4285714 -0.4285714 0.2500000), wk = 0.0102041 k( 59) = ( -0.4285714 0.4285714 0.2500000), wk = 0.0102041 k( 60) = ( 0.4285714 -0.4285714 -0.5000000), wk = 0.0102041 Dense grid: 83035 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 606, 60) NL pseudopotentials 0.57 Mb ( 303, 124) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2310) G-vector shells 0.01 Mb ( 1091) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.22 Mb ( 606, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.23 Mb ( 124, 2, 60) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 49.98975, renormalised to 50.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 60.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 19.5 secs total energy = -632.52670517 Ry Harris-Foulkes estimate = -633.15567603 Ry estimated scf accuracy < 0.82488772 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 3.1 total cpu time spent up to now is 33.6 secs total energy = -632.27157868 Ry Harris-Foulkes estimate = -633.21725853 Ry estimated scf accuracy < 2.41547067 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 3.1 total cpu time spent up to now is 46.3 secs total energy = -632.55608706 Ry Harris-Foulkes estimate = -633.24668445 Ry estimated scf accuracy < 3.62455755 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 2.0 total cpu time spent up to now is 56.9 secs total energy = -632.87730356 Ry Harris-Foulkes estimate = -632.88065848 Ry estimated scf accuracy < 0.01174416 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-05, avg # of iterations = 3.4 total cpu time spent up to now is 69.5 secs total energy = -632.87903586 Ry Harris-Foulkes estimate = -632.87920343 Ry estimated scf accuracy < 0.00065913 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 2.9 total cpu time spent up to now is 80.5 secs total energy = -632.87911081 Ry Harris-Foulkes estimate = -632.87911756 Ry estimated scf accuracy < 0.00001447 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-08, avg # of iterations = 2.2 total cpu time spent up to now is 93.0 secs total energy = -632.87911392 Ry Harris-Foulkes estimate = -632.87911409 Ry estimated scf accuracy < 0.00000060 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 2.1 total cpu time spent up to now is 103.7 secs total energy = -632.87911402 Ry Harris-Foulkes estimate = -632.87911401 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-11, avg # of iterations = 2.3 total cpu time spent up to now is 116.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10441 PWs) bands (ev): -82.7614 -82.7614 -82.7421 -82.7421 -48.4776 -48.4776 -48.4236 -48.4236 -46.8021 -46.8021 -46.7048 -46.7048 -46.6860 -46.6860 -46.6722 -46.6722 -36.6073 -36.6073 -36.6052 -36.6052 -3.3962 -3.3962 -1.9420 -1.9420 3.4178 3.4178 5.0578 5.0578 5.3568 5.3568 5.3896 5.3896 6.1130 6.1130 6.6051 6.6051 6.7259 6.7259 7.6791 7.6791 7.7041 7.7041 8.3063 8.3063 8.3547 8.3547 8.5558 8.5558 9.0893 9.0893 10.4539 10.4539 11.5061 11.5061 11.6209 11.6209 12.6469 12.6469 14.1439 14.1440 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 0.9998 0.9998 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 0.1523 ( 10394 PWs) bands (ev): -82.7614 -82.7614 -82.7421 -82.7421 -48.4776 -48.4776 -48.4236 -48.4236 -46.8021 -46.8021 -46.7048 -46.7048 -46.6860 -46.6860 -46.6721 -46.6721 -36.6071 -36.6071 -36.6053 -36.6053 -3.3058 -3.3058 -2.1190 -2.1190 3.7883 3.7883 4.9400 4.9400 5.3132 5.3132 5.3488 5.3488 6.1133 6.1133 6.6880 6.6880 6.8082 6.8082 7.7190 7.7190 7.8023 7.8023 8.3451 8.3451 8.3915 8.3915 8.5581 8.5581 9.0880 9.0880 9.4928 9.4928 11.2043 11.2043 11.3096 11.3096 13.6463 13.6463 13.9574 13.9574 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3045 ( 10422 PWs) bands (ev): -82.7614 -82.7614 -82.7421 -82.7421 -48.4777 -48.4777 -48.4236 -48.4236 -46.8021 -46.8021 -46.7048 -46.7048 -46.6860 -46.6860 -46.6722 -46.6722 -36.6070 -36.6070 -36.6055 -36.6055 -3.1859 -3.1859 -2.3196 -2.3196 4.4681 4.4681 4.5243 4.5243 5.2738 5.2738 5.3116 5.3116 6.1135 6.1135 6.7670 6.7670 6.8871 6.8871 7.7341 7.7341 8.3115 8.3115 8.3406 8.3406 8.4166 8.4166 8.4346 8.4346 8.5628 8.5628 9.0911 9.0911 10.9339 10.9339 11.0270 11.0270 14.4638 14.4641 14.6208 14.6208 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 10375 PWs) bands (ev): -82.7604 -82.7604 -82.7430 -82.7430 -48.4750 -48.4750 -48.4263 -48.4263 -46.7975 -46.7975 -46.7098 -46.7098 -46.6854 -46.6854 -46.6729 -46.6729 -36.6070 -36.6070 -36.6051 -36.6051 -3.2658 -3.2658 -1.9174 -1.9174 3.6043 3.6043 5.1282 5.1282 5.2192 5.2192 5.4515 5.4515 6.0783 6.0783 6.1961 6.1961 6.6220 6.6220 7.6743 7.6743 7.7751 7.7751 8.1579 8.1579 8.1989 8.1989 8.4376 8.4376 9.2229 9.2229 10.3690 10.3690 10.5303 10.5303 11.5503 11.5503 13.1622 13.1622 14.0707 14.0707 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 0.1951 0.1951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1523 ( 10393 PWs) bands (ev): -82.7604 -82.7604 -82.7430 -82.7430 -48.4750 -48.4750 -48.4263 -48.4263 -46.7975 -46.7975 -46.7098 -46.7098 -46.6854 -46.6854 -46.6729 -46.6729 -36.6068 -36.6068 -36.6053 -36.6053 -3.1792 -3.1792 -2.0775 -2.0775 3.9193 3.9193 4.9423 4.9423 5.2503 5.2503 5.4141 5.4141 6.1831 6.1831 6.2045 6.2045 6.6891 6.6891 7.6571 7.6571 7.9058 7.9058 8.1759 8.1759 8.2198 8.2198 8.4373 8.4373 9.2577 9.2577 9.4594 9.4594 10.6745 10.6745 11.2850 11.2850 13.3563 13.3563 14.1313 14.1313 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 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.3045 ( 10416 PWs) bands (ev): -82.7604 -82.7604 -82.7430 -82.7430 -48.4750 -48.4750 -48.4263 -48.4263 -46.7975 -46.7975 -46.7098 -46.7098 -46.6854 -46.6854 -46.6729 -46.6729 -36.6067 -36.6067 -36.6054 -36.6054 -3.0643 -3.0643 -2.2616 -2.2616 4.5084 4.5084 4.5276 4.5276 5.2550 5.2550 5.3803 5.3803 6.1924 6.1924 6.2987 6.2987 6.7523 6.7523 7.6558 7.6558 8.1421 8.1421 8.1996 8.1996 8.2658 8.2658 8.4348 8.4348 8.7929 8.7929 9.3133 9.3133 10.3245 10.3245 11.0260 11.0260 14.2026 14.2026 14.2791 14.2791 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 10373 PWs) bands (ev): -82.7577 -82.7577 -82.7457 -82.7457 -48.4676 -48.4676 -48.4338 -48.4338 -46.7844 -46.7844 -46.7237 -46.7237 -46.6837 -46.6837 -46.6751 -46.6751 -36.6063 -36.6063 -36.6050 -36.6050 -2.9098 -2.9098 -1.9071 -1.9071 4.1071 4.1071 4.8414 4.8414 4.8813 4.8813 5.5527 5.5527 5.6538 5.6538 6.4338 6.4338 6.4764 6.4764 7.6088 7.6088 7.7476 7.7476 7.8526 7.8526 7.9619 7.9619 8.1159 8.1159 9.4713 9.4713 9.6275 9.6275 9.7967 9.7967 11.4191 11.4191 13.5101 13.5101 13.8834 13.8834 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 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 0.2857 0.1523 ( 10386 PWs) bands (ev): -82.7577 -82.7577 -82.7457 -82.7457 -48.4676 -48.4676 -48.4338 -48.4338 -46.7844 -46.7844 -46.7238 -46.7238 -46.6837 -46.6837 -46.6751 -46.6751 -36.6062 -36.6062 -36.6051 -36.6051 -2.8380 -2.8380 -2.0154 -2.0154 4.1247 4.1247 4.6194 4.6194 5.1807 5.1807 5.6271 5.6271 5.6693 5.6693 6.4349 6.4349 6.5069 6.5069 7.4813 7.4813 7.8024 7.8024 7.8785 7.8785 7.9679 7.9679 8.1167 8.1167 9.1764 9.1764 9.7124 9.7124 10.2980 10.2980 11.2702 11.2702 12.5817 12.5817 14.0278 14.0278 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 0.8812 0.8812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.3045 ( 10394 PWs) bands (ev): -82.7577 -82.7577 -82.7457 -82.7457 -48.4676 -48.4676 -48.4339 -48.4339 -46.7844 -46.7844 -46.7238 -46.7238 -46.6837 -46.6837 -46.6751 -46.6751 -36.6061 -36.6061 -36.6052 -36.6052 -2.7431 -2.7431 -2.1459 -2.1459 4.2652 4.2652 4.3488 4.3488 5.4517 5.4517 5.6036 5.6036 5.7534 5.7534 6.4366 6.4366 6.5348 6.5348 7.3966 7.3966 7.7902 7.7902 7.8730 7.8730 7.9791 7.9791 8.1217 8.1217 9.5068 9.5068 9.8186 9.8186 9.8565 9.8565 11.0948 11.0948 12.9318 12.9318 13.8091 13.8093 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 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 0.4286-0.0000 ( 10393 PWs) bands (ev): -82.7538 -82.7538 -82.7495 -82.7495 -48.4568 -48.4568 -48.4448 -48.4448 -46.7653 -46.7653 -46.7436 -46.7436 -46.6811 -46.6811 -46.6780 -46.6780 -36.6056 -36.6056 -36.6052 -36.6052 -2.4437 -2.4437 -2.0614 -2.0614 4.2936 4.2936 4.3179 4.3179 5.0164 5.0164 5.5336 5.5336 5.9249 5.9249 6.2120 6.2120 6.8560 6.8560 7.3392 7.3392 7.5291 7.5291 7.6496 7.6496 7.7777 7.7777 7.8108 7.8108 9.0294 9.0294 9.1492 9.1492 10.2720 10.2720 10.9757 10.9757 13.7249 13.7249 13.8260 13.8260 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 0.9820 0.9820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1523 ( 10384 PWs) bands (ev): -82.7538 -82.7538 -82.7495 -82.7495 -48.4568 -48.4568 -48.4448 -48.4448 -46.7653 -46.7653 -46.7436 -46.7436 -46.6811 -46.6811 -46.6780 -46.6780 -36.6056 -36.6056 -36.6052 -36.6052 -2.4084 -2.4084 -2.0929 -2.0929 4.0028 4.0028 4.1273 4.1273 5.4413 5.4413 5.7365 5.7365 5.9141 5.9141 6.2200 6.2200 6.8518 6.8518 7.3277 7.3277 7.4439 7.4439 7.5684 7.5684 7.7504 7.7504 7.7834 7.7834 9.2508 9.2508 9.7184 9.7184 10.3575 10.3575 10.9789 10.9789 12.8630 12.8630 13.6990 13.6990 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 0.0302 0.0302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.3045 ( 10360 PWs) bands (ev): -82.7538 -82.7538 -82.7495 -82.7495 -48.4568 -48.4568 -48.4447 -48.4447 -46.7653 -46.7653 -46.7436 -46.7436 -46.6811 -46.6811 -46.6780 -46.6780 -36.6055 -36.6055 -36.6052 -36.6052 -2.3632 -2.3632 -2.1344 -2.1344 3.8902 3.8902 3.9099 3.9099 5.8157 5.8157 5.8525 5.8525 5.9042 5.9042 6.2275 6.2275 6.8474 6.8474 7.2924 7.2924 7.3753 7.3753 7.4775 7.4775 7.7372 7.7372 7.7686 7.7686 9.9369 9.9369 10.0649 10.0649 10.4601 10.4601 10.9684 10.9684 12.0963 12.0963 12.7044 12.7044 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 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 0.1429-0.0000 ( 10404 PWs) bands (ev): -82.7595 -82.7595 -82.7439 -82.7439 -48.4727 -48.4727 -48.4288 -48.4288 -46.7936 -46.7936 -46.7153 -46.7153 -46.6845 -46.6845 -46.6726 -46.6726 -36.6067 -36.6067 -36.6051 -36.6051 -3.1361 -3.1361 -1.8827 -1.8827 3.7880 3.7880 5.1172 5.1172 5.2333 5.2333 5.4705 5.4705 5.6457 5.6457 6.2628 6.2628 6.5837 6.5837 7.6826 7.6826 7.7916 7.7916 7.8705 7.8705 8.1170 8.1170 8.3461 8.3461 9.2469 9.2469 10.2867 10.2867 10.4554 10.4554 10.5278 10.5278 14.1178 14.1178 14.8231 14.8232 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 0.0399 0.0399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1523 ( 10391 PWs) bands (ev): -82.7595 -82.7595 -82.7439 -82.7439 -48.4727 -48.4727 -48.4288 -48.4288 -46.7936 -46.7936 -46.7153 -46.7153 -46.6845 -46.6845 -46.6726 -46.6726 -36.6066 -36.6066 -36.6052 -36.6052 -3.0532 -3.0532 -2.0283 -2.0283 4.0576 4.0576 4.9352 4.9352 5.2964 5.2964 5.3910 5.3910 5.7670 5.7670 6.2609 6.2609 6.6294 6.6294 7.7576 7.7576 7.8163 7.8163 7.9469 7.9469 8.1208 8.1208 8.3454 8.3454 9.2774 9.2774 9.4815 9.4815 10.1390 10.1390 11.0549 11.0549 13.4496 13.4496 14.9417 14.9417 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 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.3045 ( 10392 PWs) bands (ev): -82.7595 -82.7595 -82.7439 -82.7439 -48.4727 -48.4727 -48.4288 -48.4288 -46.7936 -46.7936 -46.7153 -46.7153 -46.6845 -46.6845 -46.6726 -46.6726 -36.6065 -36.6065 -36.6053 -36.6053 -2.9431 -2.9431 -2.1981 -2.1981 4.5403 4.5403 4.5909 4.5909 5.3129 5.3129 5.3538 5.3538 5.8555 5.8555 6.2600 6.2600 6.6551 6.6551 7.7816 7.7816 7.9019 7.9019 8.0874 8.0874 8.1530 8.1530 8.3439 8.3439 8.9811 8.9811 9.3482 9.3482 9.8377 9.8377 10.8895 10.8895 14.0277 14.0277 14.6232 14.6232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 10379 PWs) bands (ev): -82.7571 -82.7571 -82.7462 -82.7462 -48.4661 -48.4661 -48.4357 -48.4357 -46.7827 -46.7827 -46.7293 -46.7293 -46.6821 -46.6821 -46.6731 -46.6731 -36.6061 -36.6061 -36.6050 -36.6050 -2.7826 -2.7826 -1.8445 -1.8445 4.2588 4.2588 4.7476 4.7476 4.8005 4.8005 5.5230 5.5230 5.6359 5.6359 6.4273 6.4273 6.4816 6.4816 7.4019 7.4019 7.6869 7.6869 7.7394 7.7394 7.9872 7.9872 8.0878 8.0878 9.3536 9.3536 9.4246 9.4246 9.7828 9.7828 10.3659 10.3659 14.2550 14.2550 14.5714 14.5714 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 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 0.2857 0.1523 ( 10386 PWs) bands (ev): -82.7571 -82.7571 -82.7462 -82.7462 -48.4661 -48.4661 -48.4357 -48.4357 -46.7827 -46.7827 -46.7293 -46.7293 -46.6821 -46.6821 -46.6731 -46.6731 -36.6060 -36.6060 -36.6050 -36.6050 -2.7142 -2.7142 -1.9448 -1.9448 4.2427 4.2427 4.6234 4.6234 5.0644 5.0644 5.5262 5.5262 5.6119 5.6119 6.4488 6.4488 6.4978 6.4978 7.3865 7.3865 7.7263 7.7263 7.7604 7.7604 7.9940 7.9940 8.0865 8.0865 9.1490 9.1490 9.4055 9.4055 9.9021 9.9021 10.6082 10.6082 13.1005 13.1005 14.5955 14.5955 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 0.9823 0.9823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.3045 ( 10378 PWs) bands (ev): -82.7571 -82.7571 -82.7462 -82.7462 -48.4661 -48.4661 -48.4357 -48.4357 -46.7827 -46.7827 -46.7292 -46.7292 -46.6821 -46.6821 -46.6731 -46.6731 -36.6059 -36.6059 -36.6051 -36.6051 -2.6235 -2.6235 -2.0666 -2.0666 4.3008 4.3008 4.4671 4.4671 5.3770 5.3770 5.4899 5.4899 5.5441 5.5441 6.4602 6.4602 6.5083 6.5083 7.3960 7.3960 7.7358 7.7358 7.7857 7.7857 7.9771 7.9771 8.0857 8.0857 9.3331 9.3331 9.4070 9.4070 9.6215 9.6215 10.7940 10.7940 12.8102 12.8102 13.7637 13.7637 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 10398 PWs) bands (ev): -82.7536 -82.7536 -82.7497 -82.7497 -48.4565 -48.4565 -48.4457 -48.4457 -46.7664 -46.7664 -46.7475 -46.7475 -46.6787 -46.6787 -46.6753 -46.6753 -36.6054 -36.6054 -36.6050 -36.6050 -2.3251 -2.3251 -1.9649 -1.9649 4.1935 4.1935 4.2231 4.2231 5.1572 5.1572 5.6373 5.6373 5.8786 5.8786 6.1616 6.1616 6.7968 6.7968 7.0614 7.0614 7.5911 7.5911 7.6287 7.6287 7.7968 7.7968 7.8562 7.8562 8.9540 8.9540 8.9985 8.9985 9.7874 9.7874 10.1150 10.1150 14.3146 14.3146 14.3959 14.3959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1523 ( 10370 PWs) bands (ev): -82.7536 -82.7536 -82.7497 -82.7497 -48.4565 -48.4565 -48.4456 -48.4456 -46.7664 -46.7664 -46.7475 -46.7475 -46.6787 -46.6787 -46.6753 -46.6753 -36.6054 -36.6054 -36.6050 -36.6050 -2.2919 -2.2919 -1.9951 -1.9951 4.0109 4.0109 4.1050 4.1050 5.4042 5.4042 5.6681 5.6681 5.9179 5.9179 6.2176 6.2176 6.7936 6.7936 7.0645 7.0645 7.5223 7.5223 7.5841 7.5841 7.7972 7.7972 7.8287 7.8287 9.0541 9.0541 9.2997 9.2997 9.9992 9.9992 10.2126 10.2126 13.1538 13.1538 13.7103 13.7103 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.3045 ( 10400 PWs) bands (ev): -82.7536 -82.7536 -82.7497 -82.7497 -48.4565 -48.4565 -48.4457 -48.4457 -46.7664 -46.7664 -46.7475 -46.7475 -46.6787 -46.6787 -46.6753 -46.6753 -36.6054 -36.6054 -36.6051 -36.6051 -2.2493 -2.2493 -2.0349 -2.0349 3.9227 3.9227 3.9554 3.9554 5.5987 5.5987 5.6778 5.6778 5.9566 5.9566 6.2835 6.2835 6.7910 6.7910 7.0753 7.0753 7.4581 7.4581 7.5223 7.5223 7.7976 7.7976 7.8175 7.8175 9.2979 9.2979 9.4712 9.4712 10.1444 10.1444 10.5668 10.5668 12.3754 12.3754 12.9305 12.9305 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 10388 PWs) bands (ev): -82.7554 -82.7554 -82.7479 -82.7479 -48.4619 -48.4619 -48.4409 -48.4409 -46.7773 -46.7773 -46.7418 -46.7418 -46.6780 -46.6780 -46.6703 -46.6703 -36.6055 -36.6055 -36.6048 -36.6048 -2.4405 -2.4405 -1.7247 -1.7247 4.2277 4.2277 4.2957 4.2957 4.9443 4.9443 5.6645 5.6645 5.7081 5.7081 6.3607 6.3607 6.5890 6.5890 7.1357 7.1357 7.2926 7.2926 7.5334 7.5334 7.9472 7.9472 8.0817 8.0817 9.0944 9.0944 9.2958 9.2958 9.3509 9.3509 9.5797 9.5797 13.8004 13.8004 13.8291 13.8291 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 0.9997 0.9997 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1523 ( 10383 PWs) bands (ev): -82.7554 -82.7554 -82.7479 -82.7479 -48.4619 -48.4619 -48.4409 -48.4409 -46.7773 -46.7773 -46.7418 -46.7418 -46.6780 -46.6780 -46.6703 -46.6703 -36.6055 -36.6055 -36.6048 -36.6048 -2.3848 -2.3848 -1.7981 -1.7981 4.2377 4.2377 4.3318 4.3318 4.9365 4.9365 5.5353 5.5353 5.7481 5.7481 6.4128 6.4128 6.5878 6.5878 7.1880 7.1880 7.3154 7.3154 7.5611 7.5611 7.9474 7.9474 8.0810 8.0810 8.8511 8.8511 9.1821 9.1821 9.4471 9.4471 10.0104 10.0104 13.2847 13.2847 14.1077 14.1077 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 0.8291 0.8291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.3045 ( 10392 PWs) bands (ev): -82.7554 -82.7554 -82.7479 -82.7479 -48.4619 -48.4619 -48.4409 -48.4409 -46.7773 -46.7773 -46.7418 -46.7418 -46.6780 -46.6780 -46.6703 -46.6703 -36.6055 -36.6055 -36.6049 -36.6049 -2.3111 -2.3111 -1.8893 -1.8893 4.1925 4.1925 4.4528 4.4528 4.9331 4.9331 5.3725 5.3725 5.7929 5.7929 6.4460 6.4460 6.5790 6.5790 7.2856 7.2856 7.3404 7.3404 7.5418 7.5418 7.9474 7.9474 8.0800 8.0800 8.6898 8.6898 9.2388 9.2388 9.4912 9.4912 10.3968 10.3968 12.5691 12.5691 13.5109 13.5109 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 0.0703 0.0703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 10369 PWs) bands (ev): -82.7530 -82.7530 -82.7503 -82.7503 -48.4555 -48.4555 -48.4480 -48.4480 -46.7682 -46.7682 -46.7559 -46.7559 -46.6733 -46.6733 -46.6703 -46.6703 -36.6050 -36.6050 -36.6047 -36.6047 -2.0171 -2.0171 -1.7361 -1.7361 3.8004 3.8004 3.8912 3.8912 5.5964 5.5964 5.8060 5.8060 5.8704 5.8704 6.2062 6.2062 6.7458 6.7458 6.8260 6.8260 7.1994 7.1994 7.3402 7.3402 7.8453 7.8453 8.0681 8.0681 8.6231 8.6231 8.6484 8.6484 9.4134 9.4134 9.4798 9.4798 13.4133 13.4133 13.5681 13.5681 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1523 ( 10376 PWs) bands (ev): -82.7530 -82.7530 -82.7503 -82.7503 -48.4555 -48.4555 -48.4480 -48.4480 -46.7682 -46.7682 -46.7559 -46.7559 -46.6734 -46.6734 -46.6703 -46.6703 -36.6050 -36.6050 -36.6047 -36.6047 -1.9915 -1.9915 -1.7611 -1.7611 3.8409 3.8409 3.8884 3.8884 5.3756 5.3756 5.5733 5.5733 6.0797 6.0797 6.3268 6.3268 6.7436 6.7436 6.8552 6.8552 7.2158 7.2158 7.3271 7.3271 7.8458 7.8458 8.0435 8.0435 8.5484 8.5484 8.6930 8.6930 9.5723 9.5723 9.7199 9.7199 13.0546 13.0546 13.4189 13.4189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.3045 ( 10366 PWs) bands (ev): -82.7530 -82.7530 -82.7503 -82.7503 -48.4555 -48.4555 -48.4480 -48.4480 -46.7682 -46.7682 -46.7559 -46.7559 -46.6734 -46.6734 -46.6702 -46.6702 -36.6050 -36.6050 -36.6048 -36.6048 -1.9585 -1.9585 -1.7936 -1.7936 3.8685 3.8685 3.9054 3.9054 5.2466 5.2466 5.3961 5.3961 6.1709 6.1709 6.4033 6.4033 6.7409 6.7409 6.9007 6.9007 7.2368 7.2368 7.3011 7.3011 7.8450 7.8450 8.0255 8.0255 8.5027 8.5027 8.7296 8.7296 9.6927 9.6927 10.0114 10.0114 12.8997 12.8997 13.3862 13.3862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 10336 PWs) bands (ev): -82.7521 -82.7521 -82.7511 -82.7511 -48.4536 -48.4536 -48.4510 -48.4510 -46.7678 -46.7678 -46.7636 -46.7636 -46.6687 -46.6687 -46.6674 -46.6674 -36.6046 -36.6046 -36.6045 -36.6045 -1.6820 -1.6820 -1.5686 -1.5686 3.4052 3.4052 3.4626 3.4626 5.8010 5.8010 5.8476 5.8476 6.2149 6.2149 6.6120 6.6120 6.7545 6.7545 6.7794 6.7794 6.8274 6.8274 7.0698 7.0698 7.7894 7.7894 8.1078 8.1078 8.1603 8.1603 8.3016 8.3016 9.3257 9.3257 9.3561 9.3561 13.0482 13.0482 13.3027 13.3027 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1523 ( 10366 PWs) bands (ev): -82.7521 -82.7521 -82.7511 -82.7511 -48.4536 -48.4536 -48.4510 -48.4510 -46.7678 -46.7678 -46.7636 -46.7636 -46.6687 -46.6687 -46.6674 -46.6674 -36.6046 -36.6046 -36.6045 -36.6045 -1.6728 -1.6728 -1.5802 -1.5802 3.5014 3.5014 3.5346 3.5346 5.4962 5.4962 5.5493 5.5493 6.3998 6.3998 6.6229 6.6229 6.7613 6.7613 6.8153 6.8153 6.8648 6.8648 7.0521 7.0521 7.7655 7.7655 8.0816 8.0816 8.1600 8.1600 8.2531 8.2531 9.4348 9.4348 9.5043 9.5043 13.1270 13.1270 13.6709 13.6709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.3045 ( 10328 PWs) bands (ev): -82.7521 -82.7521 -82.7511 -82.7511 -48.4536 -48.4536 -48.4510 -48.4510 -46.7678 -46.7678 -46.7636 -46.7636 -46.6687 -46.6687 -46.6674 -46.6674 -36.6046 -36.6046 -36.6045 -36.6045 -1.6604 -1.6604 -1.5949 -1.5949 3.6134 3.6134 3.6240 3.6240 5.2358 5.2358 5.2971 5.2971 6.4975 6.4975 6.6196 6.6196 6.7820 6.7820 6.8395 6.8395 6.8979 6.8979 7.0275 7.0275 7.7440 7.7440 8.0569 8.0569 8.1599 8.1599 8.2213 8.2213 9.5141 9.5141 9.6372 9.6372 13.7164 13.7164 13.9518 13.9518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1429 0.1523 ( 10393 PWs) bands (ev): -82.7604 -82.7604 -82.7430 -82.7430 -48.4750 -48.4750 -48.4263 -48.4263 -46.7975 -46.7975 -46.7098 -46.7098 -46.6854 -46.6854 -46.6729 -46.6729 -36.6068 -36.6068 -36.6053 -36.6053 -3.1792 -3.1792 -2.0775 -2.0775 3.9193 3.9193 4.9423 4.9423 5.2503 5.2503 5.4141 5.4141 6.1831 6.1831 6.2045 6.2045 6.6891 6.6891 7.6571 7.6571 7.9058 7.9058 8.1759 8.1759 8.2198 8.2198 8.4373 8.4373 9.2577 9.2577 9.4594 9.4594 10.6745 10.6745 11.2850 11.2850 13.3563 13.3563 14.1313 14.1313 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 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2857 0.1523 ( 10386 PWs) bands (ev): -82.7577 -82.7577 -82.7457 -82.7457 -48.4676 -48.4676 -48.4338 -48.4338 -46.7844 -46.7844 -46.7238 -46.7238 -46.6837 -46.6837 -46.6751 -46.6751 -36.6062 -36.6062 -36.6051 -36.6051 -2.8380 -2.8380 -2.0154 -2.0154 4.1246 4.1246 4.6194 4.6194 5.1807 5.1807 5.6271 5.6271 5.6693 5.6693 6.4349 6.4349 6.5069 6.5069 7.4813 7.4813 7.8024 7.8024 7.8785 7.8785 7.9679 7.9679 8.1167 8.1167 9.1764 9.1764 9.7124 9.7124 10.2980 10.2980 11.2702 11.2702 12.5817 12.5817 14.0278 14.0278 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 0.8812 0.8812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4286 0.1523 ( 10384 PWs) bands (ev): -82.7538 -82.7538 -82.7495 -82.7495 -48.4568 -48.4568 -48.4448 -48.4448 -46.7653 -46.7653 -46.7436 -46.7436 -46.6811 -46.6811 -46.6780 -46.6780 -36.6056 -36.6056 -36.6052 -36.6052 -2.4084 -2.4084 -2.0929 -2.0929 4.0028 4.0028 4.1273 4.1273 5.4413 5.4413 5.7365 5.7365 5.9141 5.9141 6.2200 6.2200 6.8518 6.8518 7.3277 7.3277 7.4439 7.4439 7.5684 7.5684 7.7504 7.7504 7.7834 7.7834 9.2508 9.2508 9.7184 9.7184 10.3575 10.3575 10.9789 10.9789 12.8629 12.8629 13.6990 13.6990 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 0.0302 0.0302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1429 0.0000 ( 10404 PWs) bands (ev): -82.7595 -82.7595 -82.7439 -82.7439 -48.4727 -48.4727 -48.4288 -48.4288 -46.7936 -46.7936 -46.7152 -46.7152 -46.6845 -46.6845 -46.6727 -46.6727 -36.6067 -36.6067 -36.6051 -36.6051 -3.1361 -3.1361 -1.8827 -1.8827 3.7880 3.7880 5.1172 5.1172 5.2333 5.2333 5.4705 5.4705 5.6457 5.6457 6.2628 6.2628 6.5837 6.5837 7.6826 7.6826 7.7916 7.7916 7.8705 7.8705 8.1169 8.1169 8.3461 8.3461 9.2469 9.2469 10.2867 10.2867 10.4555 10.4555 10.5278 10.5278 14.1178 14.1178 14.8231 14.8231 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 0.0399 0.0399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1429 0.1523 ( 10391 PWs) bands (ev): -82.7595 -82.7595 -82.7439 -82.7439 -48.4727 -48.4727 -48.4288 -48.4288 -46.7936 -46.7936 -46.7152 -46.7152 -46.6845 -46.6845 -46.6727 -46.6727 -36.6066 -36.6066 -36.6052 -36.6052 -3.0532 -3.0532 -2.0283 -2.0283 4.0576 4.0576 4.9352 4.9352 5.2964 5.2964 5.3910 5.3910 5.7670 5.7670 6.2609 6.2609 6.6294 6.6294 7.7575 7.7575 7.8163 7.8163 7.9469 7.9469 8.1208 8.1208 8.3454 8.3454 9.2774 9.2774 9.4815 9.4815 10.1390 10.1390 11.0549 11.0549 13.4496 13.4496 14.9417 14.9417 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 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1429 0.1523 ( 10391 PWs) bands (ev): -82.7595 -82.7595 -82.7439 -82.7439 -48.4727 -48.4727 -48.4288 -48.4288 -46.7936 -46.7936 -46.7152 -46.7152 -46.6845 -46.6845 -46.6727 -46.6727 -36.6066 -36.6066 -36.6052 -36.6052 -3.0532 -3.0532 -2.0283 -2.0283 4.0576 4.0576 4.9352 4.9352 5.2964 5.2964 5.3910 5.3910 5.7670 5.7670 6.2609 6.2609 6.6294 6.6294 7.7576 7.7576 7.8163 7.8163 7.9469 7.9469 8.1208 8.1208 8.3454 8.3454 9.2774 9.2774 9.4815 9.4815 10.1390 10.1390 11.0549 11.0549 13.4496 13.4496 14.9417 14.9417 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 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1429-0.3045 ( 10392 PWs) bands (ev): -82.7595 -82.7595 -82.7439 -82.7439 -48.4727 -48.4727 -48.4288 -48.4288 -46.7936 -46.7936 -46.7152 -46.7152 -46.6845 -46.6845 -46.6727 -46.6727 -36.6065 -36.6065 -36.6053 -36.6053 -2.9431 -2.9431 -2.1981 -2.1981 4.5403 4.5403 4.5909 4.5909 5.3129 5.3129 5.3538 5.3538 5.8555 5.8555 6.2600 6.2600 6.6551 6.6551 7.7816 7.7816 7.9019 7.9019 8.0874 8.0874 8.1530 8.1530 8.3439 8.3439 8.9811 8.9811 9.3482 9.3482 9.8377 9.8377 10.8895 10.8895 14.0277 14.0277 14.6232 14.6232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1429-0.0000 ( 10379 PWs) bands (ev): -82.7571 -82.7571 -82.7462 -82.7462 -48.4661 -48.4661 -48.4357 -48.4357 -46.7827 -46.7827 -46.7292 -46.7292 -46.6821 -46.6821 -46.6732 -46.6732 -36.6061 -36.6061 -36.6050 -36.6050 -2.7826 -2.7826 -1.8445 -1.8445 4.2588 4.2588 4.7476 4.7476 4.8005 4.8005 5.5230 5.5230 5.6359 5.6359 6.4273 6.4273 6.4816 6.4816 7.4019 7.4019 7.6869 7.6869 7.7394 7.7394 7.9872 7.9872 8.0878 8.0878 9.3537 9.3537 9.4246 9.4246 9.7828 9.7828 10.3659 10.3659 14.2550 14.2550 14.5714 14.5714 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 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 =-0.1429-0.2857 0.1523 ( 10386 PWs) bands (ev): -82.7571 -82.7571 -82.7462 -82.7462 -48.4661 -48.4661 -48.4357 -48.4357 -46.7827 -46.7827 -46.7293 -46.7293 -46.6821 -46.6821 -46.6731 -46.6731 -36.6060 -36.6060 -36.6050 -36.6050 -2.7142 -2.7142 -1.9448 -1.9448 4.2426 4.2426 4.6234 4.6234 5.0644 5.0644 5.5262 5.5262 5.6119 5.6119 6.4488 6.4488 6.4978 6.4978 7.3865 7.3865 7.7263 7.7263 7.7604 7.7604 7.9940 7.9940 8.0865 8.0865 9.1490 9.1490 9.4055 9.4055 9.9021 9.9021 10.6082 10.6082 13.1005 13.1005 14.5955 14.5955 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 0.9823 0.9823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1429 0.1523 ( 10386 PWs) bands (ev): -82.7571 -82.7571 -82.7462 -82.7462 -48.4661 -48.4661 -48.4357 -48.4357 -46.7827 -46.7827 -46.7292 -46.7292 -46.6821 -46.6821 -46.6731 -46.6731 -36.6060 -36.6060 -36.6050 -36.6050 -2.7142 -2.7142 -1.9448 -1.9448 4.2426 4.2426 4.6234 4.6234 5.0644 5.0644 5.5262 5.5262 5.6119 5.6119 6.4488 6.4488 6.4978 6.4978 7.3865 7.3865 7.7263 7.7263 7.7604 7.7604 7.9940 7.9940 8.0865 8.0865 9.1490 9.1490 9.4055 9.4055 9.9021 9.9021 10.6082 10.6082 13.1005 13.1005 14.5955 14.5955 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 0.9823 0.9823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1429 0.1523 ( 10386 PWs) bands (ev): -82.7571 -82.7571 -82.7462 -82.7462 -48.4661 -48.4661 -48.4357 -48.4357 -46.7827 -46.7827 -46.7292 -46.7292 -46.6821 -46.6821 -46.6731 -46.6731 -36.6060 -36.6060 -36.6050 -36.6050 -2.7142 -2.7142 -1.9448 -1.9448 4.2427 4.2427 4.6234 4.6234 5.0644 5.0644 5.5262 5.5262 5.6119 5.6119 6.4488 6.4488 6.4978 6.4978 7.3865 7.3865 7.7263 7.7263 7.7604 7.7604 7.9940 7.9940 8.0865 8.0865 9.1490 9.1490 9.4055 9.4055 9.9021 9.9021 10.6082 10.6082 13.1005 13.1005 14.5955 14.5955 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 0.9823 0.9823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1429-0.3045 ( 10378 PWs) bands (ev): -82.7571 -82.7571 -82.7462 -82.7462 -48.4661 -48.4661 -48.4357 -48.4357 -46.7827 -46.7827 -46.7292 -46.7292 -46.6821 -46.6821 -46.6731 -46.6731 -36.6059 -36.6059 -36.6051 -36.6051 -2.6235 -2.6235 -2.0666 -2.0666 4.3008 4.3008 4.4671 4.4671 5.3770 5.3770 5.4899 5.4899 5.5441 5.5441 6.4602 6.4602 6.5083 6.5083 7.3960 7.3960 7.7358 7.7358 7.7857 7.7857 7.9771 7.9771 8.0857 8.0857 9.3331 9.3331 9.4070 9.4070 9.6215 9.6215 10.7940 10.7940 12.8102 12.8102 13.7637 13.7637 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1429-0.0000 ( 10398 PWs) bands (ev): -82.7536 -82.7536 -82.7497 -82.7497 -48.4565 -48.4565 -48.4456 -48.4456 -46.7665 -46.7665 -46.7475 -46.7475 -46.6787 -46.6787 -46.6754 -46.6754 -36.6054 -36.6054 -36.6050 -36.6050 -2.3251 -2.3251 -1.9649 -1.9649 4.1935 4.1935 4.2231 4.2231 5.1572 5.1572 5.6372 5.6372 5.8786 5.8786 6.1616 6.1616 6.7968 6.7968 7.0614 7.0614 7.5911 7.5911 7.6287 7.6287 7.7968 7.7968 7.8562 7.8562 8.9540 8.9540 8.9985 8.9985 9.7874 9.7874 10.1150 10.1150 14.3146 14.3146 14.3959 14.3959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.4286 0.1523 ( 10370 PWs) bands (ev): -82.7536 -82.7536 -82.7497 -82.7497 -48.4565 -48.4565 -48.4456 -48.4456 -46.7664 -46.7664 -46.7475 -46.7475 -46.6787 -46.6787 -46.6753 -46.6753 -36.6054 -36.6054 -36.6050 -36.6050 -2.2919 -2.2919 -1.9951 -1.9951 4.0108 4.0108 4.1050 4.1050 5.4042 5.4042 5.6681 5.6681 5.9178 5.9178 6.2176 6.2176 6.7936 6.7936 7.0645 7.0645 7.5223 7.5223 7.5841 7.5841 7.7972 7.7972 7.8287 7.8287 9.0541 9.0541 9.2997 9.2997 9.9992 9.9992 10.2126 10.2126 13.1538 13.1538 13.7103 13.7103 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1429 0.1523 ( 10370 PWs) bands (ev): -82.7536 -82.7536 -82.7497 -82.7497 -48.4565 -48.4565 -48.4456 -48.4456 -46.7664 -46.7664 -46.7475 -46.7475 -46.6787 -46.6787 -46.6753 -46.6753 -36.6054 -36.6054 -36.6050 -36.6050 -2.2919 -2.2919 -1.9951 -1.9951 4.0108 4.0108 4.1050 4.1050 5.4042 5.4042 5.6681 5.6681 5.9179 5.9179 6.2176 6.2176 6.7936 6.7936 7.0645 7.0645 7.5223 7.5223 7.5841 7.5841 7.7972 7.7972 7.8287 7.8287 9.0541 9.0541 9.2997 9.2997 9.9992 9.9992 10.2126 10.2126 13.1538 13.1538 13.7103 13.7103 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1429 0.1523 ( 10370 PWs) bands (ev): -82.7536 -82.7536 -82.7497 -82.7497 -48.4565 -48.4565 -48.4456 -48.4456 -46.7664 -46.7664 -46.7475 -46.7475 -46.6787 -46.6787 -46.6753 -46.6753 -36.6054 -36.6054 -36.6050 -36.6050 -2.2919 -2.2919 -1.9951 -1.9951 4.0109 4.0109 4.1050 4.1050 5.4042 5.4042 5.6681 5.6681 5.9179 5.9179 6.2176 6.2176 6.7936 6.7936 7.0645 7.0645 7.5223 7.5223 7.5841 7.5841 7.7972 7.7972 7.8287 7.8287 9.0541 9.0541 9.2997 9.2997 9.9992 9.9992 10.2126 10.2126 13.1538 13.1538 13.7103 13.7103 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1429-0.3045 ( 10400 PWs) bands (ev): -82.7536 -82.7536 -82.7497 -82.7497 -48.4565 -48.4565 -48.4456 -48.4456 -46.7665 -46.7665 -46.7475 -46.7475 -46.6787 -46.6787 -46.6753 -46.6753 -36.6054 -36.6054 -36.6051 -36.6051 -2.2493 -2.2493 -2.0349 -2.0349 3.9227 3.9227 3.9554 3.9554 5.5987 5.5987 5.6778 5.6778 5.9566 5.9566 6.2835 6.2835 6.7910 6.7910 7.0753 7.0753 7.4581 7.4581 7.5223 7.5223 7.7976 7.7976 7.8175 7.8175 9.2979 9.2979 9.4712 9.4712 10.1444 10.1444 10.5668 10.5668 12.3754 12.3754 12.9305 12.9305 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2857 0.0000 ( 10388 PWs) bands (ev): -82.7554 -82.7554 -82.7479 -82.7479 -48.4619 -48.4619 -48.4409 -48.4409 -46.7774 -46.7774 -46.7417 -46.7417 -46.6779 -46.6779 -46.6704 -46.6704 -36.6055 -36.6055 -36.6048 -36.6048 -2.4405 -2.4405 -1.7247 -1.7247 4.2277 4.2277 4.2957 4.2957 4.9443 4.9443 5.6645 5.6645 5.7081 5.7081 6.3607 6.3607 6.5890 6.5890 7.1357 7.1357 7.2926 7.2926 7.5334 7.5334 7.9472 7.9472 8.0817 8.0817 9.0944 9.0944 9.2958 9.2958 9.3509 9.3509 9.5796 9.5796 13.8004 13.8004 13.8291 13.8291 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 0.9997 0.9997 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2857 0.1523 ( 10383 PWs) bands (ev): -82.7554 -82.7554 -82.7479 -82.7479 -48.4619 -48.4619 -48.4409 -48.4409 -46.7774 -46.7774 -46.7417 -46.7417 -46.6779 -46.6779 -46.6704 -46.6704 -36.6055 -36.6055 -36.6048 -36.6048 -2.3848 -2.3848 -1.7981 -1.7981 4.2377 4.2377 4.3318 4.3318 4.9365 4.9365 5.5353 5.5353 5.7481 5.7481 6.4128 6.4128 6.5878 6.5878 7.1880 7.1880 7.3153 7.3153 7.5611 7.5611 7.9474 7.9474 8.0810 8.0810 8.8511 8.8511 9.1821 9.1821 9.4471 9.4471 10.0103 10.0103 13.2847 13.2847 14.1076 14.1077 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 0.8291 0.8291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2857 0.1523 ( 10383 PWs) bands (ev): -82.7554 -82.7554 -82.7479 -82.7479 -48.4619 -48.4619 -48.4409 -48.4409 -46.7774 -46.7774 -46.7417 -46.7417 -46.6779 -46.6779 -46.6704 -46.6704 -36.6055 -36.6055 -36.6048 -36.6048 -2.3848 -2.3848 -1.7981 -1.7981 4.2377 4.2377 4.3318 4.3318 4.9365 4.9365 5.5353 5.5353 5.7481 5.7481 6.4128 6.4128 6.5878 6.5878 7.1880 7.1880 7.3153 7.3153 7.5611 7.5611 7.9474 7.9474 8.0810 8.0810 8.8511 8.8511 9.1821 9.1821 9.4471 9.4471 10.0104 10.0104 13.2847 13.2847 14.1077 14.1077 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 0.8293 0.8293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2857-0.3045 ( 10392 PWs) bands (ev): -82.7554 -82.7554 -82.7479 -82.7479 -48.4619 -48.4619 -48.4409 -48.4409 -46.7774 -46.7774 -46.7417 -46.7417 -46.6779 -46.6779 -46.6704 -46.6704 -36.6055 -36.6055 -36.6049 -36.6049 -2.3111 -2.3111 -1.8893 -1.8893 4.1925 4.1925 4.4528 4.4528 4.9331 4.9331 5.3725 5.3725 5.7929 5.7929 6.4460 6.4460 6.5790 6.5790 7.2856 7.2856 7.3404 7.3404 7.5418 7.5418 7.9474 7.9474 8.0800 8.0800 8.6898 8.6898 9.2388 9.2388 9.4912 9.4912 10.3967 10.3967 12.5691 12.5691 13.5109 13.5109 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 0.0703 0.0703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857-0.0000 ( 10369 PWs) bands (ev): -82.7530 -82.7530 -82.7503 -82.7503 -48.4555 -48.4555 -48.4480 -48.4480 -46.7683 -46.7683 -46.7558 -46.7558 -46.6733 -46.6733 -46.6703 -46.6703 -36.6050 -36.6050 -36.6047 -36.6047 -2.0171 -2.0171 -1.7361 -1.7361 3.8004 3.8004 3.8912 3.8912 5.5964 5.5964 5.8060 5.8060 5.8704 5.8704 6.2062 6.2062 6.7458 6.7458 6.8260 6.8260 7.1994 7.1994 7.3403 7.3403 7.8453 7.8453 8.0681 8.0681 8.6231 8.6231 8.6484 8.6484 9.4134 9.4134 9.4798 9.4798 13.4133 13.4133 13.5681 13.5681 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.4286 0.1523 ( 10376 PWs) bands (ev): -82.7530 -82.7530 -82.7503 -82.7503 -48.4555 -48.4555 -48.4480 -48.4480 -46.7682 -46.7682 -46.7559 -46.7559 -46.6734 -46.6734 -46.6703 -46.6703 -36.6050 -36.6050 -36.6047 -36.6047 -1.9915 -1.9915 -1.7611 -1.7611 3.8409 3.8409 3.8884 3.8884 5.3756 5.3756 5.5733 5.5733 6.0797 6.0797 6.3268 6.3268 6.7436 6.7436 6.8552 6.8552 7.2158 7.2158 7.3271 7.3271 7.8458 7.8458 8.0435 8.0435 8.5484 8.5484 8.6930 8.6930 9.5723 9.5723 9.7199 9.7199 13.0546 13.0546 13.4189 13.4189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857 0.1523 ( 10376 PWs) bands (ev): -82.7530 -82.7530 -82.7503 -82.7503 -48.4555 -48.4555 -48.4480 -48.4480 -46.7683 -46.7683 -46.7558 -46.7558 -46.6733 -46.6733 -46.6703 -46.6703 -36.6050 -36.6050 -36.6047 -36.6047 -1.9915 -1.9915 -1.7611 -1.7611 3.8409 3.8409 3.8884 3.8884 5.3756 5.3756 5.5733 5.5733 6.0797 6.0797 6.3268 6.3268 6.7436 6.7436 6.8552 6.8552 7.2158 7.2158 7.3271 7.3271 7.8458 7.8458 8.0435 8.0435 8.5484 8.5484 8.6930 8.6930 9.5723 9.5723 9.7199 9.7199 13.0546 13.0546 13.4189 13.4189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2857 0.1523 ( 10376 PWs) bands (ev): -82.7530 -82.7530 -82.7503 -82.7503 -48.4555 -48.4555 -48.4480 -48.4480 -46.7683 -46.7683 -46.7558 -46.7558 -46.6733 -46.6733 -46.6703 -46.6703 -36.6050 -36.6050 -36.6047 -36.6047 -1.9915 -1.9915 -1.7611 -1.7611 3.8409 3.8409 3.8884 3.8884 5.3756 5.3756 5.5733 5.5733 6.0797 6.0797 6.3268 6.3268 6.7436 6.7436 6.8552 6.8552 7.2158 7.2158 7.3271 7.3271 7.8458 7.8458 8.0435 8.0435 8.5485 8.5485 8.6930 8.6930 9.5723 9.5723 9.7199 9.7199 13.0546 13.0546 13.4189 13.4189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857-0.3045 ( 10366 PWs) bands (ev): -82.7530 -82.7530 -82.7503 -82.7503 -48.4555 -48.4555 -48.4480 -48.4480 -46.7683 -46.7683 -46.7558 -46.7558 -46.6733 -46.6733 -46.6703 -46.6703 -36.6050 -36.6050 -36.6048 -36.6048 -1.9585 -1.9585 -1.7936 -1.7936 3.8685 3.8685 3.9053 3.9053 5.2466 5.2466 5.3961 5.3961 6.1709 6.1709 6.4033 6.4033 6.7409 6.7409 6.9007 6.9007 7.2368 7.2368 7.3011 7.3011 7.8450 7.8450 8.0255 8.0255 8.5027 8.5027 8.7296 8.7296 9.6927 9.6927 10.0113 10.0113 12.8997 12.8997 13.3862 13.3862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4286-0.0000 ( 10336 PWs) bands (ev): -82.7521 -82.7521 -82.7511 -82.7511 -48.4536 -48.4536 -48.4509 -48.4509 -46.7678 -46.7678 -46.7635 -46.7635 -46.6686 -46.6686 -46.6675 -46.6675 -36.6046 -36.6046 -36.6045 -36.6045 -1.6820 -1.6820 -1.5686 -1.5686 3.4052 3.4052 3.4626 3.4626 5.8010 5.8010 5.8476 5.8476 6.2149 6.2149 6.6120 6.6120 6.7545 6.7545 6.7794 6.7794 6.8274 6.8274 7.0698 7.0698 7.7894 7.7894 8.1078 8.1078 8.1603 8.1603 8.3016 8.3016 9.3257 9.3257 9.3560 9.3560 13.0482 13.0482 13.3027 13.3027 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4286 0.1523 ( 10366 PWs) bands (ev): -82.7521 -82.7521 -82.7511 -82.7511 -48.4536 -48.4536 -48.4510 -48.4510 -46.7678 -46.7678 -46.7635 -46.7635 -46.6686 -46.6686 -46.6675 -46.6675 -36.6046 -36.6046 -36.6045 -36.6045 -1.6728 -1.6728 -1.5802 -1.5802 3.5014 3.5014 3.5346 3.5346 5.4962 5.4962 5.5493 5.5493 6.3998 6.3998 6.6229 6.6229 6.7613 6.7613 6.8153 6.8153 6.8648 6.8648 7.0521 7.0521 7.7655 7.7655 8.0816 8.0816 8.1600 8.1600 8.2531 8.2531 9.4348 9.4348 9.5043 9.5043 13.1270 13.1270 13.6709 13.6709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.4286 0.1523 ( 10366 PWs) bands (ev): -82.7521 -82.7521 -82.7511 -82.7511 -48.4536 -48.4536 -48.4510 -48.4510 -46.7678 -46.7678 -46.7635 -46.7635 -46.6686 -46.6686 -46.6675 -46.6675 -36.6046 -36.6046 -36.6045 -36.6045 -1.6728 -1.6728 -1.5802 -1.5802 3.5014 3.5014 3.5346 3.5346 5.4962 5.4962 5.5493 5.5493 6.3998 6.3998 6.6230 6.6230 6.7613 6.7613 6.8153 6.8153 6.8648 6.8648 7.0521 7.0521 7.7655 7.7655 8.0816 8.0816 8.1600 8.1600 8.2531 8.2531 9.4348 9.4348 9.5043 9.5043 13.1270 13.1270 13.6709 13.6709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4286-0.3045 ( 10328 PWs) bands (ev): -82.7521 -82.7521 -82.7511 -82.7511 -48.4536 -48.4536 -48.4509 -48.4509 -46.7678 -46.7678 -46.7635 -46.7635 -46.6686 -46.6686 -46.6675 -46.6675 -36.6046 -36.6046 -36.6045 -36.6045 -1.6604 -1.6604 -1.5949 -1.5949 3.6134 3.6134 3.6240 3.6240 5.2358 5.2358 5.2971 5.2971 6.4975 6.4975 6.6195 6.6195 6.7820 6.7820 6.8395 6.8395 6.8979 6.8979 7.0275 7.0275 7.7440 7.7440 8.0569 8.0569 8.1598 8.1598 8.2213 8.2213 9.5141 9.5141 9.6371 9.6371 13.7164 13.7164 13.9518 13.9518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2036 ev ! total energy = -632.87911402 Ry Harris-Foulkes estimate = -632.87911403 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -637.92921545 Ry hartree contribution = 333.86122022 Ry xc contribution = -88.62255570 Ry ewald contribution = -240.18841690 Ry smearing contrib. (-TS) = -0.00014620 Ry convergence has been achieved in 9 iterations Writing output data file LiCoAs.save init_run : 4.34s CPU 4.47s WALL ( 1 calls) electrons : 109.62s CPU 110.93s WALL ( 1 calls) Called by init_run: wfcinit : 4.15s CPU 4.25s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 95.88s CPU 97.01s WALL ( 9 calls) sum_band : 13.40s CPU 13.54s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.28s CPU 0.28s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.53s CPU 0.51s WALL ( 1140 calls) cegterg : 91.19s CPU 92.13s WALL ( 540 calls) Called by sum_band: sum_band:bec : 0.28s CPU 0.26s WALL ( 540 calls) addusdens : 0.09s CPU 0.10s WALL ( 9 calls) Called by *egterg: h_psi : 67.43s CPU 68.05s WALL ( 2069 calls) s_psi : 2.08s CPU 2.11s WALL ( 2069 calls) g_psi : 0.14s CPU 0.20s WALL ( 1469 calls) cdiaghg : 12.89s CPU 12.91s WALL ( 2009 calls) cegterg:over : 3.87s CPU 3.84s WALL ( 1469 calls) cegterg:upda : 3.21s CPU 3.28s WALL ( 1469 calls) cegterg:last : 1.07s CPU 1.19s WALL ( 540 calls) cdiaghg:chol : 0.79s CPU 0.79s WALL ( 2009 calls) cdiaghg:inve : 0.46s CPU 0.44s WALL ( 2009 calls) cdiaghg:para : 0.66s CPU 0.77s WALL ( 4018 calls) Called by h_psi: h_psi:vloc : 60.42s CPU 61.09s WALL ( 2069 calls) h_psi:vnl : 6.66s CPU 6.65s WALL ( 2069 calls) add_vuspsi : 3.16s CPU 3.20s WALL ( 2069 calls) General routines calbec : 4.61s CPU 4.60s WALL ( 2609 calls) fft : 0.04s CPU 0.06s WALL ( 186 calls) fftw : 67.87s CPU 68.78s WALL ( 424736 calls) Parallel routines fft_scatter : 22.62s CPU 23.17s WALL ( 424922 calls) PWSCF : 2m 0.54s CPU 2m 4.08s WALL This run was terminated on: 20:35:53 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=