Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:25:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 16 4 2332 815 124 Max 33 17 5 2343 842 137 Sum 2335 1165 343 168127 59689 9523 bravais-lattice index = 14 lattice parameter (alat) = 6.7363 a.u. unit-cell volume = 1683.0493 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 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)= 6.736306 celldm(2)= 1.970881 celldm(3)= 2.793643 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 1.970881 0.000000 ) a(3) = ( 0.000000 0.000000 2.793643 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.507387 -0.000000 ) b(3) = ( 0.000000 0.000000 0.357956 ) PseudoPot. # 1 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Al 3.00 26.98150 Al( 1.00) C 4.00 12.01070 C( 1.00) Y 11.00 88.90590 Y( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9854406 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.9854406 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 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 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.9854406 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9854406 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1193185), wk = 0.0208333 k( 3) = ( 0.0000000 0.1268468 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1268468 0.1193185), wk = 0.0416667 k( 5) = ( 0.0000000 -0.2536936 0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 -0.2536936 0.1193185), wk = 0.0208333 k( 7) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.1250000 -0.0000000 0.1193185), wk = 0.0416667 k( 9) = ( 0.1250000 0.1268468 -0.0000000), wk = 0.0416667 k( 10) = ( 0.1250000 0.1268468 0.1193185), wk = 0.0833333 k( 11) = ( 0.1250000 -0.2536936 0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 -0.2536936 0.1193185), wk = 0.0416667 k( 13) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( 0.2500000 -0.0000000 0.1193185), wk = 0.0416667 k( 15) = ( 0.2500000 0.1268468 -0.0000000), wk = 0.0416667 k( 16) = ( 0.2500000 0.1268468 0.1193185), wk = 0.0833333 k( 17) = ( 0.2500000 -0.2536936 0.0000000), wk = 0.0208333 k( 18) = ( 0.2500000 -0.2536936 0.1193185), wk = 0.0416667 k( 19) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3750000 -0.0000000 0.1193185), wk = 0.0416667 k( 21) = ( 0.3750000 0.1268468 -0.0000000), wk = 0.0416667 k( 22) = ( 0.3750000 0.1268468 0.1193185), wk = 0.0833333 k( 23) = ( 0.3750000 -0.2536936 -0.0000000), wk = 0.0208333 k( 24) = ( 0.3750000 -0.2536936 0.1193185), wk = 0.0416667 k( 25) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 26) = ( -0.5000000 0.0000000 0.1193185), wk = 0.0208333 k( 27) = ( -0.5000000 0.1268468 0.0000000), wk = 0.0208333 k( 28) = ( -0.5000000 0.1268468 0.1193185), wk = 0.0416667 k( 29) = ( -0.5000000 -0.2536936 0.0000000), wk = 0.0104167 k( 30) = ( -0.5000000 -0.2536936 0.1193185), wk = 0.0208333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 7) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0208333 k( 8) = ( 0.1250000 0.0000000 0.3333333), wk = 0.0416667 k( 9) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0416667 k( 10) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 16) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 19) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0208333 k( 20) = ( 0.3750000 0.0000000 0.3333333), wk = 0.0416667 k( 21) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0416667 k( 22) = ( 0.3750000 0.2500000 0.3333333), wk = 0.0833333 k( 23) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0104167 k( 26) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0208333 k( 27) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0208333 k( 28) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 30) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 Dense grid: 168127 G-vectors FFT dimensions: ( 40, 80, 120) Smooth grid: 59689 G-vectors FFT dimensions: ( 27, 60, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 218, 116) NL pseudopotentials 0.59 Mb ( 109, 356) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2335) G-vector shells 0.01 Mb ( 1184) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.54 Mb ( 218, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.26 Mb ( 356, 2, 116) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 95.97081, renormalised to 96.00000 Starting wfc are 220 randomized atomic wfcs total cpu time spent up to now is 11.7 secs per-process dynamical memory: 54.7 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 25.2 secs total energy = -582.56931664 Ry Harris-Foulkes estimate = -587.20418977 Ry estimated scf accuracy < 5.77482873 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-03, avg # of iterations = 4.6 total cpu time spent up to now is 48.2 secs total energy = -572.31903128 Ry Harris-Foulkes estimate = -596.59036713 Ry estimated scf accuracy < 122.61353238 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-03, avg # of iterations = 6.3 total cpu time spent up to now is 75.5 secs total energy = -582.58539983 Ry Harris-Foulkes estimate = -588.72004193 Ry estimated scf accuracy < 37.97617046 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-03, avg # of iterations = 3.6 total cpu time spent up to now is 92.2 secs total energy = -586.07843819 Ry Harris-Foulkes estimate = -586.19733026 Ry estimated scf accuracy < 0.43619468 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-04, avg # of iterations = 4.0 total cpu time spent up to now is 108.6 secs total energy = -586.10950896 Ry Harris-Foulkes estimate = -586.12660044 Ry estimated scf accuracy < 0.09797156 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 2.6 total cpu time spent up to now is 121.9 secs total energy = -586.09458714 Ry Harris-Foulkes estimate = -586.11274268 Ry estimated scf accuracy < 0.05204831 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-05, avg # of iterations = 4.8 total cpu time spent up to now is 139.5 secs total energy = -586.10367173 Ry Harris-Foulkes estimate = -586.10401228 Ry estimated scf accuracy < 0.00138854 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 7.9 total cpu time spent up to now is 166.1 secs total energy = -586.10380740 Ry Harris-Foulkes estimate = -586.10401320 Ry estimated scf accuracy < 0.00051271 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-07, avg # of iterations = 2.2 total cpu time spent up to now is 180.0 secs total energy = -586.10384119 Ry Harris-Foulkes estimate = -586.10386791 Ry estimated scf accuracy < 0.00006910 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-08, avg # of iterations = 3.1 total cpu time spent up to now is 195.8 secs total energy = -586.10385517 Ry Harris-Foulkes estimate = -586.10385615 Ry estimated scf accuracy < 0.00000246 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 2.8 total cpu time spent up to now is 212.0 secs total energy = -586.10385549 Ry Harris-Foulkes estimate = -586.10385568 Ry estimated scf accuracy < 0.00000042 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-10, avg # of iterations = 3.0 total cpu time spent up to now is 227.0 secs total energy = -586.10385558 Ry Harris-Foulkes estimate = -586.10385558 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-11, avg # of iterations = 3.4 total cpu time spent up to now is 244.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7453 PWs) bands (ev): -32.2072 -32.2072 -32.1819 -32.1819 -31.8865 -31.8865 -31.8834 -31.8834 -31.8547 -31.8547 -31.8514 -31.8514 -13.3531 -13.3531 -13.2034 -13.2034 -12.9973 -12.9973 -12.9793 -12.9793 -12.8696 -12.8696 -12.8344 -12.8344 -12.0462 -12.0462 -11.7970 -11.7970 -11.7864 -11.7864 -11.7621 -11.7621 -11.6441 -11.6441 -11.6273 -11.6273 -11.4951 -11.4951 -11.4170 -11.4170 -11.3806 -11.3806 -11.3689 -11.3689 -11.3344 -11.3344 -11.3311 -11.3311 -5.2098 -5.2098 -4.3790 -4.3790 0.0789 0.0789 0.3155 0.3155 3.1964 3.1964 3.3981 3.3981 3.9339 3.9339 4.6084 4.6084 5.3428 5.3428 5.3550 5.3550 5.7152 5.7152 5.7992 5.7992 6.6009 6.6009 6.7177 6.7177 7.1273 7.1273 7.3881 7.3881 7.7758 7.7758 7.9254 7.9254 8.4333 8.4333 8.5114 8.5114 9.0325 9.0325 9.2127 9.2127 9.7200 9.7200 10.5296 10.5296 10.7079 10.7079 11.0178 11.0178 11.0415 11.0415 11.1003 11.1003 11.1497 11.1497 11.7972 11.7972 12.1191 12.1191 12.2672 12.2672 13.1483 13.1483 13.6133 13.6133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1193 ( 7438 PWs) bands (ev): -32.2072 -32.2072 -32.1819 -32.1819 -31.8867 -31.8867 -31.8831 -31.8831 -31.8547 -31.8547 -31.8514 -31.8514 -13.3527 -13.3527 -13.2044 -13.2044 -12.9931 -12.9931 -12.9838 -12.9838 -12.8612 -12.8612 -12.8420 -12.8420 -12.0462 -12.0462 -11.8002 -11.8002 -11.7893 -11.7893 -11.7560 -11.7560 -11.6571 -11.6571 -11.6156 -11.6156 -11.4747 -11.4747 -11.4355 -11.4355 -11.3811 -11.3811 -11.3694 -11.3694 -11.3347 -11.3347 -11.3307 -11.3307 -5.2082 -5.2082 -4.3782 -4.3782 0.0788 0.0788 0.3115 0.3115 3.1625 3.1625 3.3460 3.3460 3.9180 3.9180 4.7396 4.7396 5.1204 5.1204 5.3554 5.3554 5.9564 5.9564 6.1093 6.1093 6.6022 6.6022 6.7134 6.7134 6.7794 6.7794 7.5010 7.5010 7.7059 7.7059 7.9177 7.9177 8.4352 8.4352 8.5104 8.5104 9.1248 9.1248 9.2408 9.2408 9.7819 9.7819 10.1885 10.1885 10.2609 10.2609 10.8962 10.8962 10.9359 10.9359 10.9922 10.9922 11.7239 11.7239 11.7278 11.7278 12.5305 12.5305 12.5759 12.5759 13.1314 13.1314 13.5579 13.5579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1268-0.0000 ( 7467 PWs) bands (ev): -32.2035 -32.2035 -32.1856 -32.1856 -31.8825 -31.8825 -31.8796 -31.8796 -31.8586 -31.8586 -31.8555 -31.8555 -13.3275 -13.3275 -13.2213 -13.2213 -12.9781 -12.9781 -12.9599 -12.9599 -12.8798 -12.8798 -12.8494 -12.8494 -12.0187 -12.0187 -11.8432 -11.8432 -11.7807 -11.7807 -11.7547 -11.7547 -11.6256 -11.6256 -11.6081 -11.6081 -11.4961 -11.4961 -11.4352 -11.4352 -11.3835 -11.3835 -11.3733 -11.3733 -11.3579 -11.3579 -11.3526 -11.3526 -5.0920 -5.0920 -4.5062 -4.5062 0.1381 0.1381 0.3085 0.3085 3.2165 3.2165 3.3530 3.3530 4.1883 4.1883 4.6070 4.6070 4.9824 4.9824 5.5048 5.5048 5.5458 5.5458 6.0896 6.0896 6.3718 6.3718 6.4362 6.4362 7.1770 7.1770 7.2424 7.2424 8.0786 8.0786 8.1508 8.1508 8.4781 8.4781 8.5350 8.5350 9.1318 9.1318 9.2084 9.2084 9.9165 9.9165 10.2374 10.2374 10.8926 10.8926 10.9077 10.9077 11.1182 11.1182 11.1618 11.1618 11.6895 11.6895 11.7370 11.7370 12.2099 12.2099 12.3263 12.3263 13.1472 13.1472 13.3234 13.3237 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 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 = 0.0000 0.1268 0.1193 ( 7438 PWs) bands (ev): -32.2034 -32.2034 -32.1856 -32.1856 -31.8827 -31.8827 -31.8793 -31.8793 -31.8586 -31.8586 -31.8555 -31.8555 -13.3272 -13.3272 -13.2220 -13.2220 -12.9739 -12.9739 -12.9639 -12.9639 -12.8730 -12.8730 -12.8559 -12.8559 -12.0188 -12.0188 -11.8442 -11.8442 -11.7838 -11.7838 -11.7505 -11.7505 -11.6355 -11.6355 -11.5988 -11.5988 -11.4807 -11.4807 -11.4485 -11.4485 -11.3841 -11.3841 -11.3752 -11.3752 -11.3574 -11.3574 -11.3523 -11.3523 -5.0905 -5.0905 -4.5053 -4.5053 0.1379 0.1379 0.3053 0.3053 3.1767 3.1767 3.2992 3.2992 4.1568 4.1568 4.7540 4.7540 4.8997 4.8997 5.5055 5.5055 5.7384 5.7384 6.2480 6.2480 6.3735 6.3735 6.4385 6.4385 6.9225 6.9225 7.2523 7.2523 8.0537 8.0537 8.1659 8.1659 8.4799 8.4799 8.5348 8.5348 9.0370 9.0370 9.3799 9.3799 9.9104 9.9104 10.1882 10.1882 10.4012 10.4012 10.6799 10.6799 11.0244 11.0244 11.2575 11.2575 11.6649 11.6649 12.1041 12.1041 12.3809 12.3809 12.6900 12.6901 13.2616 13.2616 13.3468 13.3468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2537 0.0000 ( 7428 PWs) bands (ev): -32.1945 -32.1945 -32.1945 -32.1945 -31.8750 -31.8750 -31.8750 -31.8750 -31.8631 -31.8631 -31.8631 -31.8631 -13.2706 -13.2706 -13.2706 -13.2706 -12.9439 -12.9439 -12.9439 -12.9439 -12.8829 -12.8829 -12.8829 -12.8829 -11.9408 -11.9408 -11.9408 -11.9408 -11.7608 -11.7608 -11.7608 -11.7608 -11.5850 -11.5850 -11.5850 -11.5850 -11.4930 -11.4930 -11.4930 -11.4930 -11.3838 -11.3838 -11.3838 -11.3838 -11.3709 -11.3709 -11.3709 -11.3709 -4.8037 -4.8037 -4.8037 -4.8037 0.2497 0.2497 0.2497 0.2497 3.2700 3.2700 3.2700 3.2700 4.6447 4.6447 4.6447 4.6447 4.9159 4.9159 4.9159 4.9159 5.9040 5.9040 5.9040 5.9040 6.2365 6.2365 6.2365 6.2365 7.1888 7.1888 7.1888 7.1888 8.4288 8.4288 8.4288 8.4288 8.5426 8.5426 8.5426 8.5426 9.3113 9.3113 9.3113 9.3113 9.7368 9.7368 9.7368 9.7368 11.0636 11.0636 11.0636 11.0636 11.4672 11.4672 11.4672 11.4672 11.7770 11.7770 11.7770 11.7770 12.5368 12.5368 12.5368 12.5368 12.7305 12.7305 12.7305 12.7305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2537 0.1193 ( 7444 PWs) bands (ev): -32.1945 -32.1945 -32.1945 -32.1945 -31.8750 -31.8750 -31.8750 -31.8750 -31.8631 -31.8631 -31.8631 -31.8631 -13.2707 -13.2707 -13.2707 -13.2707 -12.9420 -12.9420 -12.9420 -12.9420 -12.8847 -12.8847 -12.8847 -12.8847 -11.9411 -11.9411 -11.9411 -11.9411 -11.7608 -11.7608 -11.7608 -11.7608 -11.5844 -11.5844 -11.5844 -11.5844 -11.4923 -11.4923 -11.4923 -11.4923 -11.3835 -11.3835 -11.3835 -11.3835 -11.3724 -11.3724 -11.3724 -11.3724 -4.8025 -4.8025 -4.8025 -4.8025 0.2484 0.2484 0.2484 0.2484 3.2197 3.2197 3.2197 3.2197 4.5907 4.5907 4.5907 4.5907 5.0792 5.0792 5.0792 5.0792 5.9050 5.9050 5.9050 5.9050 6.3076 6.3076 6.3076 6.3076 7.0809 7.0809 7.0809 7.0809 8.3961 8.3961 8.3961 8.3961 8.5433 8.5433 8.5433 8.5433 9.3145 9.3145 9.3145 9.3145 9.7675 9.7675 9.7675 9.7675 10.7291 10.7291 10.7291 10.7291 11.3493 11.3493 11.3493 11.3493 11.9926 11.9926 11.9926 11.9926 12.7451 12.7451 12.7451 12.7451 13.0180 13.0180 13.0180 13.0180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.0000-0.0000 ( 7451 PWs) bands (ev): -32.2028 -32.2028 -32.1778 -32.1778 -31.8829 -31.8829 -31.8797 -31.8797 -31.8510 -31.8510 -31.8477 -31.8477 -13.3514 -13.3514 -13.2201 -13.2201 -13.0012 -13.0012 -12.9850 -12.9850 -12.8825 -12.8825 -12.8502 -12.8502 -12.0493 -12.0493 -11.8350 -11.8350 -11.7889 -11.7889 -11.7762 -11.7762 -11.6505 -11.6505 -11.6369 -11.6369 -11.4995 -11.4995 -11.4358 -11.4358 -11.4203 -11.4203 -11.4036 -11.4036 -11.3537 -11.3537 -11.3480 -11.3480 -5.0905 -5.0905 -4.4691 -4.4691 0.1605 0.1605 0.3645 0.3645 3.2228 3.2228 3.4670 3.4670 4.1386 4.1386 4.6317 4.6317 5.3868 5.3868 5.4991 5.4991 5.5308 5.5308 5.9512 5.9512 6.3785 6.3785 6.4746 6.4746 7.2080 7.2080 7.5733 7.5733 7.6655 7.6655 7.6916 7.6916 8.4284 8.4284 8.4745 8.4745 9.0375 9.0375 9.2300 9.2300 10.0903 10.0903 10.2041 10.2041 10.5970 10.5970 10.8322 10.8322 11.1775 11.1775 11.1892 11.1892 11.2829 11.2829 11.8167 11.8167 12.1771 12.1771 12.3747 12.3747 13.1477 13.1477 13.2309 13.2309 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 0.0406 0.0406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.0000 0.1193 ( 7436 PWs) bands (ev): -32.2028 -32.2028 -32.1778 -32.1778 -31.8830 -31.8830 -31.8795 -31.8795 -31.8510 -31.8510 -31.8478 -31.8478 -13.3511 -13.3511 -13.2208 -13.2208 -12.9976 -12.9976 -12.9887 -12.9887 -12.8751 -12.8751 -12.8570 -12.8570 -12.0494 -12.0494 -11.8367 -11.8367 -11.7909 -11.7909 -11.7727 -11.7727 -11.6614 -11.6614 -11.6267 -11.6267 -11.4840 -11.4840 -11.4500 -11.4500 -11.4206 -11.4206 -11.4024 -11.4024 -11.3533 -11.3533 -11.3500 -11.3500 -5.0890 -5.0890 -4.4683 -4.4683 0.1608 0.1608 0.3608 0.3608 3.1815 3.1815 3.4189 3.4189 4.1244 4.1244 4.7685 4.7685 5.1877 5.1877 5.3876 5.3876 5.8422 5.8422 6.2358 6.2358 6.3872 6.3872 6.4755 6.4755 6.9132 6.9132 7.6133 7.6133 7.6631 7.6631 7.7260 7.7260 8.3830 8.3830 8.4412 8.4412 9.0937 9.0937 9.2070 9.2070 9.9717 9.9717 10.1730 10.1730 10.4050 10.4050 10.6623 10.6623 11.0730 11.0730 11.2504 11.2504 11.3436 11.3436 12.0619 12.0619 12.4604 12.4604 12.4871 12.4871 13.2054 13.2054 13.2487 13.2487 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 0.9962 0.9962 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 k = 0.1250 0.1268-0.0000 ( 7445 PWs) bands (ev): -32.1991 -32.1991 -32.1815 -32.1815 -31.8788 -31.8788 -31.8759 -31.8759 -31.8549 -31.8549 -31.8518 -31.8518 -13.3286 -13.3286 -13.2355 -13.2355 -12.9832 -12.9832 -12.9667 -12.9667 -12.8917 -12.8917 -12.8638 -12.8638 -12.0231 -12.0231 -11.8613 -11.8613 -11.8019 -11.8019 -11.7713 -11.7713 -11.6290 -11.6290 -11.6143 -11.6143 -11.4973 -11.4973 -11.4450 -11.4450 -11.4205 -11.4205 -11.4108 -11.4108 -11.3859 -11.3859 -11.3748 -11.3748 -4.9989 -4.9989 -4.5600 -4.5600 0.2105 0.2105 0.3567 0.3567 3.2420 3.2420 3.4123 3.4123 4.3198 4.3198 4.6622 4.6622 5.1417 5.1417 5.3374 5.3374 5.5461 5.5461 6.1830 6.1830 6.2757 6.2757 6.3303 6.3303 7.2803 7.2803 7.4061 7.4061 7.9300 7.9300 7.9541 7.9541 8.4223 8.4223 8.5227 8.5227 9.1662 9.1662 9.1959 9.1959 10.1608 10.1608 10.3904 10.3904 10.4803 10.4803 10.7527 10.7527 11.1407 11.1407 11.1632 11.1632 11.2659 11.2659 11.9791 11.9791 12.0360 12.0360 12.3763 12.3763 12.4934 12.4934 13.0394 13.0673 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1268 0.1193 ( 7452 PWs) bands (ev): -32.1991 -32.1991 -32.1815 -32.1815 -31.8790 -31.8790 -31.8757 -31.8757 -31.8549 -31.8549 -31.8518 -31.8518 -13.3284 -13.3284 -13.2360 -13.2360 -12.9796 -12.9796 -12.9701 -12.9701 -12.8857 -12.8857 -12.8696 -12.8696 -12.0232 -12.0232 -11.8616 -11.8616 -11.8044 -11.8044 -11.7690 -11.7690 -11.6369 -11.6369 -11.6066 -11.6066 -11.4862 -11.4862 -11.4528 -11.4528 -11.4229 -11.4229 -11.4108 -11.4108 -11.3859 -11.3859 -11.3755 -11.3755 -4.9975 -4.9975 -4.5591 -4.5591 0.2105 0.2105 0.3537 0.3537 3.1993 3.1993 3.3641 3.3641 4.2857 4.2857 4.8112 4.8112 4.9812 4.9812 5.5346 5.5346 5.5792 5.5792 6.2763 6.2763 6.3283 6.3283 6.3661 6.3661 7.0699 7.0699 7.3893 7.3893 7.9523 7.9523 7.9725 7.9725 8.3840 8.3840 8.4986 8.4986 9.0825 9.0825 9.3139 9.3139 10.0491 10.0491 10.2305 10.2305 10.3473 10.3473 10.6709 10.6709 10.9497 10.9497 11.2468 11.2468 11.5477 11.5477 12.0295 12.0295 12.3394 12.3394 12.3840 12.3840 12.6949 12.6949 13.0451 13.0451 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 0.4663 0.4663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.2537 0.0000 ( 7448 PWs) bands (ev): -32.1903 -32.1903 -32.1903 -32.1903 -31.8713 -31.8713 -31.8713 -31.8713 -31.8594 -31.8594 -31.8594 -31.8594 -13.2794 -13.2794 -13.2773 -13.2773 -12.9519 -12.9519 -12.9509 -12.9509 -12.8950 -12.8950 -12.8939 -12.8939 -11.9496 -11.9496 -11.9489 -11.9489 -11.7908 -11.7908 -11.7765 -11.7765 -11.5895 -11.5895 -11.5827 -11.5827 -11.5019 -11.5019 -11.4811 -11.4811 -11.4223 -11.4223 -11.4194 -11.4194 -11.4098 -11.4098 -11.4004 -11.4004 -4.7829 -4.7829 -4.7752 -4.7752 0.3031 0.3031 0.3064 0.3064 3.3065 3.3065 3.3127 3.3127 4.7231 4.7231 4.7287 4.7287 4.8884 4.8884 4.8936 4.8936 5.9109 5.9109 5.9167 5.9167 6.2666 6.2666 6.2691 6.2691 7.3264 7.3264 7.3423 7.3423 8.2487 8.2487 8.2526 8.2526 8.4460 8.4460 8.4498 8.4498 9.4177 9.4177 9.4292 9.4292 9.7942 9.7942 9.7954 9.7954 10.7785 10.7785 10.7790 10.7790 11.2302 11.2302 11.2356 11.2356 11.6115 11.6115 11.6221 11.6221 12.2199 12.2199 12.2263 12.2263 12.6797 12.6797 12.6804 12.6804 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.2537 0.1193 ( 7444 PWs) bands (ev): -32.1903 -32.1903 -32.1903 -32.1903 -31.8714 -31.8714 -31.8714 -31.8714 -31.8594 -31.8594 -31.8594 -31.8594 -13.2795 -13.2795 -13.2774 -13.2774 -12.9502 -12.9502 -12.9491 -12.9491 -12.8966 -12.8966 -12.8956 -12.8956 -11.9495 -11.9495 -11.9492 -11.9492 -11.7912 -11.7912 -11.7769 -11.7769 -11.5897 -11.5897 -11.5815 -11.5815 -11.5005 -11.5005 -11.4791 -11.4791 -11.4223 -11.4223 -11.4217 -11.4217 -11.4097 -11.4097 -11.4019 -11.4019 -4.7818 -4.7818 -4.7741 -4.7741 0.3020 0.3020 0.3053 0.3053 3.2599 3.2599 3.2667 3.2667 4.6317 4.6317 4.6367 4.6367 5.0715 5.0715 5.0801 5.0801 5.9100 5.9100 5.9163 5.9163 6.3443 6.3443 6.3494 6.3494 7.2278 7.2278 7.2425 7.2425 8.2254 8.2254 8.2308 8.2308 8.4628 8.4628 8.4692 8.4692 9.3963 9.3963 9.4067 9.4067 9.7193 9.7193 9.7200 9.7200 10.6588 10.6588 10.6675 10.6675 11.1582 11.1582 11.1677 11.1677 11.8967 11.8967 11.9039 11.9039 12.3308 12.3308 12.3317 12.3317 12.7085 12.7085 12.7087 12.7087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 7482 PWs) bands (ev): -32.1922 -32.1922 -32.1679 -32.1679 -31.8740 -31.8740 -31.8708 -31.8708 -31.8421 -31.8421 -31.8389 -31.8389 -13.3533 -13.3533 -13.2692 -13.2692 -13.0136 -13.0136 -13.0016 -13.0016 -12.9183 -12.9183 -12.8924 -12.8924 -12.0649 -12.0649 -11.9403 -11.9403 -11.8041 -11.8041 -11.7734 -11.7734 -11.6592 -11.6592 -11.6507 -11.6507 -11.5384 -11.5384 -11.5059 -11.5059 -11.5014 -11.5014 -11.4686 -11.4686 -11.3763 -11.3763 -11.3590 -11.3590 -4.8038 -4.8038 -4.6839 -4.6839 0.3437 0.3437 0.4649 0.4649 3.2640 3.2640 3.6325 3.6325 4.6795 4.6795 4.6917 4.6917 4.9425 4.9425 5.4730 5.4730 5.9418 5.9418 6.0062 6.0062 6.2197 6.2197 6.2807 6.2807 7.3578 7.3578 7.4135 7.4135 7.4356 7.4356 7.9295 7.9295 8.3177 8.3177 8.5502 8.5502 8.8823 8.8823 9.2134 9.2134 9.4983 9.4983 9.6322 9.6322 10.1571 10.1571 11.0207 11.0207 11.2515 11.2515 11.5430 11.5430 11.8345 11.8345 12.0312 12.0312 12.3276 12.3276 12.3495 12.3495 12.5637 12.5637 12.8859 12.8860 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 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 k = 0.2500-0.0000 0.1193 ( 7469 PWs) bands (ev): -32.1922 -32.1922 -32.1679 -32.1679 -31.8742 -31.8742 -31.8707 -31.8707 -31.8421 -31.8421 -31.8389 -31.8389 -13.3532 -13.3532 -13.2693 -13.2693 -13.0117 -13.0117 -13.0034 -13.0034 -12.9130 -12.9130 -12.8977 -12.8977 -12.0652 -12.0652 -11.9406 -11.9406 -11.8034 -11.8034 -11.7739 -11.7739 -11.6628 -11.6628 -11.6475 -11.6475 -11.5358 -11.5358 -11.5084 -11.5084 -11.5019 -11.5019 -11.4663 -11.4663 -11.3744 -11.3744 -11.3623 -11.3623 -4.8026 -4.8026 -4.6830 -4.6830 0.3442 0.3442 0.4624 0.4624 3.2135 3.2135 3.5930 3.5930 4.6376 4.6376 4.8255 4.8255 4.9425 4.9425 5.4739 5.4739 5.8716 5.8716 6.0069 6.0069 6.3240 6.3240 6.4840 6.4840 7.2706 7.2706 7.3398 7.3398 7.4235 7.4235 8.0174 8.0174 8.3103 8.3103 8.5095 8.5095 8.8781 8.8781 8.8904 8.8904 9.5322 9.5322 9.5667 9.5667 10.5894 10.5894 10.8335 10.8335 11.3147 11.3147 11.4099 11.4099 11.8173 11.8173 12.3165 12.3165 12.3270 12.3270 12.4619 12.4619 12.5038 12.5038 12.8761 12.8761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.1268-0.0000 ( 7466 PWs) bands (ev): -32.1887 -32.1887 -32.1715 -32.1715 -31.8700 -31.8700 -31.8670 -31.8670 -31.8459 -31.8459 -31.8429 -31.8429 -13.3375 -13.3375 -13.2780 -13.2780 -12.9985 -12.9985 -12.9860 -12.9860 -12.9253 -12.9253 -12.9028 -12.9028 -12.0454 -12.0454 -11.9503 -11.9503 -11.8107 -11.8107 -11.7847 -11.7847 -11.6362 -11.6362 -11.6249 -11.6249 -11.5291 -11.5291 -11.5125 -11.5125 -11.4997 -11.4997 -11.4744 -11.4744 -11.4153 -11.4153 -11.3939 -11.3939 -4.7803 -4.7803 -4.6953 -4.6953 0.3724 0.3724 0.4586 0.4586 3.3044 3.3044 3.5517 3.5517 4.6547 4.6547 4.7523 4.7523 4.9423 4.9423 5.5575 5.5575 5.6504 5.6504 5.9472 5.9472 6.2615 6.2615 6.3814 6.3814 7.4946 7.4946 7.5339 7.5339 7.6501 7.6501 7.8934 7.8934 8.2719 8.2719 8.4917 8.4917 9.1044 9.1044 9.1810 9.1810 9.6589 9.6589 9.7266 9.7266 10.0452 10.0452 10.8486 10.8486 11.0288 11.0288 11.0419 11.0419 11.7248 11.7248 11.8834 11.8834 12.4039 12.4039 12.5132 12.5132 12.5682 12.5682 12.7139 12.7139 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 0.5384 0.5384 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.1268 0.1193 ( 7465 PWs) bands (ev): -32.1887 -32.1887 -32.1715 -32.1715 -31.8701 -31.8701 -31.8669 -31.8669 -31.8459 -31.8459 -31.8429 -31.8429 -13.3374 -13.3374 -13.2781 -13.2781 -12.9964 -12.9964 -12.9878 -12.9878 -12.9209 -12.9209 -12.9074 -12.9074 -12.0456 -12.0456 -11.9503 -11.9503 -11.8111 -11.8111 -11.7851 -11.7851 -11.6386 -11.6386 -11.6225 -11.6225 -11.5284 -11.5284 -11.5104 -11.5104 -11.5015 -11.5015 -11.4736 -11.4736 -11.4138 -11.4138 -11.3966 -11.3966 -4.7792 -4.7792 -4.6944 -4.6944 0.3727 0.3727 0.4567 0.4567 3.2574 3.2574 3.5146 3.5146 4.6137 4.6137 4.7933 4.7933 5.0016 5.0016 5.6052 5.6052 5.6572 5.6572 5.9480 5.9480 6.3392 6.3392 6.4881 6.4881 7.4280 7.4280 7.4789 7.4789 7.6272 7.6272 7.9266 7.9266 8.2634 8.2634 8.5127 8.5127 8.8788 8.8788 9.1844 9.1844 9.5069 9.5069 9.6563 9.6563 10.4835 10.4835 10.7679 10.7679 10.8943 10.8943 11.1579 11.1579 11.6624 11.6624 12.2350 12.2350 12.3209 12.3209 12.4810 12.4810 12.5925 12.5925 12.6445 12.6445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2537 0.0000 ( 7440 PWs) bands (ev): -32.1801 -32.1801 -32.1801 -32.1801 -31.8626 -31.8626 -31.8626 -31.8626 -31.8504 -31.8504 -31.8504 -31.8504 -13.3056 -13.3056 -13.3028 -13.3028 -12.9731 -12.9731 -12.9719 -12.9719 -12.9279 -12.9279 -12.9262 -12.9262 -11.9974 -11.9974 -11.9918 -11.9918 -11.8080 -11.8080 -11.8028 -11.8028 -11.6013 -11.6013 -11.5810 -11.5810 -11.5308 -11.5308 -11.5104 -11.5104 -11.4928 -11.4928 -11.4914 -11.4914 -11.4610 -11.4610 -11.4435 -11.4435 -4.7370 -4.7370 -4.7265 -4.7265 0.4245 0.4245 0.4290 0.4290 3.4054 3.4054 3.4147 3.4147 4.7045 4.7045 4.7064 4.7064 5.1457 5.1457 5.1614 5.1614 5.8343 5.8343 5.8392 5.8392 6.3328 6.3328 6.3415 6.3415 7.6856 7.6856 7.7146 7.7146 7.8271 7.8271 7.8284 7.8284 8.2897 8.2897 8.2916 8.2916 9.4936 9.4936 9.5028 9.5028 9.6828 9.6828 9.6878 9.6878 10.0247 10.0247 10.0398 10.0398 10.7799 10.7799 10.8029 10.8029 11.9728 11.9728 11.9778 11.9778 12.1811 12.1811 12.1850 12.1850 12.7559 12.7559 12.7667 12.7667 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 0.8404 0.8404 0.6354 0.6354 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2537 0.1193 ( 7460 PWs) bands (ev): -32.1801 -32.1801 -32.1801 -32.1801 -31.8626 -31.8626 -31.8626 -31.8626 -31.8504 -31.8504 -31.8504 -31.8504 -13.3056 -13.3056 -13.3028 -13.3028 -12.9718 -12.9718 -12.9707 -12.9707 -12.9291 -12.9291 -12.9275 -12.9275 -11.9972 -11.9972 -11.9918 -11.9918 -11.8085 -11.8085 -11.8039 -11.8039 -11.6031 -11.6031 -11.5796 -11.5796 -11.5254 -11.5254 -11.5092 -11.5092 -11.5000 -11.5000 -11.4892 -11.4892 -11.4597 -11.4597 -11.4451 -11.4451 -4.7360 -4.7360 -4.7255 -4.7255 0.4239 0.4239 0.4283 0.4283 3.3655 3.3655 3.3755 3.3755 4.6650 4.6650 4.6677 4.6677 5.2447 5.2447 5.2642 5.2642 5.8367 5.8367 5.8451 5.8451 6.4110 6.4110 6.4199 6.4199 7.6056 7.6056 7.6272 7.6272 7.8211 7.8211 7.8259 7.8259 8.3503 8.3503 8.3504 8.3504 9.2090 9.2090 9.2103 9.2103 9.6360 9.6360 9.6490 9.6490 10.3135 10.3135 10.3178 10.3178 10.7997 10.7997 10.8234 10.8234 12.0043 12.0043 12.0184 12.0184 12.2739 12.2739 12.2775 12.2775 12.6760 12.6760 12.6788 12.6788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750-0.0000-0.0000 ( 7464 PWs) bands (ev): -32.1816 -32.1816 -32.1580 -32.1580 -31.8652 -31.8652 -31.8619 -31.8619 -31.8331 -31.8331 -31.8300 -31.8300 -13.3652 -13.3652 -13.3313 -13.3313 -13.0296 -13.0296 -13.0217 -13.0217 -12.9620 -12.9620 -12.9417 -12.9417 -12.0881 -12.0881 -12.0259 -12.0259 -11.8121 -11.8121 -11.7668 -11.7668 -11.6820 -11.6820 -11.6580 -11.6580 -11.6093 -11.6093 -11.5773 -11.5773 -11.5469 -11.5469 -11.5057 -11.5057 -11.3747 -11.3747 -11.3606 -11.3606 -4.8955 -4.8955 -4.5152 -4.5152 0.5032 0.5032 0.5392 0.5392 3.2927 3.2927 3.7850 3.7850 4.2024 4.2024 5.0698 5.0698 5.3048 5.3048 5.5723 5.5723 5.6888 5.6888 6.0630 6.0630 6.5138 6.5138 6.5533 6.5533 7.1770 7.1770 7.2361 7.2361 7.7063 7.7063 8.0434 8.0434 8.1520 8.1520 8.5275 8.5275 8.5894 8.5894 9.0865 9.0865 9.1209 9.1209 9.2906 9.2906 9.4047 9.4047 9.8954 9.8954 11.7333 11.7333 11.8259 11.8259 11.9649 11.9649 12.0673 12.0673 12.1362 12.1362 12.5813 12.5813 12.9808 12.9808 13.3739 13.3739 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3750-0.0000 0.1193 ( 7487 PWs) bands (ev): -32.1816 -32.1816 -32.1580 -32.1580 -31.8652 -31.8652 -31.8619 -31.8619 -31.8331 -31.8331 -31.8300 -31.8300 -13.3652 -13.3652 -13.3311 -13.3311 -13.0296 -13.0296 -13.0215 -13.0215 -12.9578 -12.9578 -12.9462 -12.9462 -12.0885 -12.0885 -12.0258 -12.0258 -11.8125 -11.8125 -11.7648 -11.7648 -11.6814 -11.6814 -11.6602 -11.6602 -11.6142 -11.6142 -11.5711 -11.5711 -11.5483 -11.5483 -11.5055 -11.5055 -11.3761 -11.3761 -11.3592 -11.3592 -4.8947 -4.8947 -4.5142 -4.5142 0.5030 0.5030 0.5388 0.5388 3.2414 3.2414 3.7528 3.7528 4.2332 4.2332 5.0687 5.0687 5.3333 5.3333 5.5763 5.5763 5.6882 5.6882 6.1551 6.1551 6.5445 6.5445 6.6714 6.6714 6.9796 6.9796 7.3048 7.3048 7.6620 7.6620 8.1674 8.1674 8.2003 8.2003 8.5109 8.5109 8.5332 8.5332 8.5618 8.5618 9.0575 9.0575 9.3539 9.3539 9.9729 9.9729 10.0973 10.0973 11.5898 11.5898 11.7188 11.7188 11.8954 11.8954 11.9921 11.9921 12.1947 12.1947 12.2405 12.2405 12.8393 12.8393 12.9190 12.9191 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 0.9958 0.9958 0.0247 0.0247 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 0.1268-0.0000 ( 7471 PWs) bands (ev): -32.1782 -32.1782 -32.1614 -32.1614 -31.8612 -31.8612 -31.8581 -31.8581 -31.8369 -31.8369 -31.8340 -31.8340 -13.3566 -13.3566 -13.3327 -13.3327 -13.0176 -13.0176 -13.0085 -13.0085 -12.9670 -12.9670 -12.9491 -12.9491 -12.0784 -12.0784 -12.0310 -12.0310 -11.8139 -11.8139 -11.7744 -11.7744 -11.6587 -11.6587 -11.6399 -11.6399 -11.6033 -11.6033 -11.5784 -11.5784 -11.5474 -11.5474 -11.5072 -11.5072 -11.4132 -11.4132 -11.3952 -11.3952 -4.8377 -4.8377 -4.5684 -4.5684 0.5142 0.5142 0.5398 0.5398 3.3685 3.3685 3.6967 3.6967 4.3709 4.3709 5.0497 5.0497 5.2163 5.2163 5.6257 5.6257 5.6458 5.6458 6.1423 6.1423 6.1596 6.1596 6.5390 6.5390 7.2830 7.2830 7.3766 7.3766 7.8922 7.8922 8.0307 8.0307 8.0967 8.0967 8.4316 8.4316 8.7797 8.7797 8.9949 8.9949 9.0652 9.0652 9.2756 9.2756 9.4902 9.4902 10.2671 10.2671 11.2594 11.2594 11.6001 11.6001 11.9387 11.9387 12.0289 12.0289 12.2227 12.2227 12.5365 12.5365 12.7748 12.7748 13.1429 13.1429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 0.1268 0.1193 ( 7478 PWs) bands (ev): -32.1782 -32.1782 -32.1614 -32.1614 -31.8612 -31.8612 -31.8582 -31.8582 -31.8369 -31.8369 -31.8340 -31.8340 -13.3566 -13.3566 -13.3325 -13.3325 -13.0170 -13.0170 -13.0089 -13.0089 -12.9635 -12.9635 -12.9529 -12.9529 -12.0786 -12.0786 -12.0310 -12.0310 -11.8145 -11.8145 -11.7735 -11.7735 -11.6580 -11.6580 -11.6426 -11.6426 -11.6059 -11.6059 -11.5730 -11.5730 -11.5493 -11.5493 -11.5069 -11.5069 -11.4141 -11.4141 -11.3940 -11.3940 -4.8368 -4.8368 -4.5675 -4.5675 0.5140 0.5140 0.5394 0.5394 3.3211 3.3211 3.6666 3.6666 4.3907 4.3907 5.0092 5.0092 5.2847 5.2847 5.6221 5.6221 5.6530 5.6530 6.1267 6.1267 6.3335 6.3335 6.6120 6.6120 7.1325 7.1325 7.4164 7.4164 7.8336 7.8336 8.1303 8.1303 8.1459 8.1459 8.4122 8.4122 8.5090 8.5090 8.9106 8.9106 9.0212 9.0212 9.2698 9.2698 9.7923 9.7923 10.4752 10.4752 11.2676 11.2676 11.5141 11.5141 11.8469 11.8469 12.0327 12.0327 12.2307 12.2307 12.4223 12.4223 12.5876 12.5876 13.1762 13.1762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750-0.2537-0.0000 ( 7438 PWs) bands (ev): -32.1698 -32.1698 -32.1698 -32.1698 -31.8538 -31.8538 -31.8538 -31.8538 -31.8413 -31.8413 -31.8413 -31.8413 -13.3420 -13.3420 -13.3401 -13.3401 -12.9966 -12.9966 -12.9965 -12.9965 -12.9684 -12.9684 -12.9678 -12.9678 -12.0547 -12.0547 -12.0507 -12.0507 -11.7999 -11.7999 -11.7994 -11.7994 -11.6221 -11.6221 -11.6217 -11.6217 -11.5948 -11.5948 -11.5821 -11.5821 -11.5276 -11.5276 -11.5149 -11.5149 -11.4589 -11.4589 -11.4480 -11.4480 -4.7043 -4.7043 -4.6971 -4.6971 0.5312 0.5312 0.5343 0.5343 3.5358 3.5358 3.5428 3.5428 4.6818 4.6818 4.6836 4.6836 5.5557 5.5557 5.5811 5.5811 5.6558 5.6558 5.6719 5.6719 6.3587 6.3587 6.3657 6.3657 7.4632 7.4632 7.4683 7.4683 8.0378 8.0378 8.0393 8.0393 8.1549 8.1549 8.1787 8.1787 8.9562 8.9562 8.9682 8.9682 9.0567 9.0567 9.0599 9.0599 10.2041 10.2041 10.2155 10.2155 10.9647 10.9647 10.9968 10.9968 11.9172 11.9172 11.9215 11.9215 12.5725 12.5725 12.5863 12.5863 12.7542 12.7542 12.7937 12.7937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750-0.2537 0.1193 ( 7458 PWs) bands (ev): -32.1698 -32.1698 -32.1698 -32.1698 -31.8538 -31.8538 -31.8538 -31.8538 -31.8414 -31.8414 -31.8414 -31.8414 -13.3419 -13.3419 -13.3400 -13.3400 -12.9956 -12.9956 -12.9954 -12.9954 -12.9694 -12.9694 -12.9689 -12.9689 -12.0546 -12.0546 -12.0507 -12.0507 -11.8003 -11.8003 -11.7999 -11.7999 -11.6234 -11.6234 -11.6216 -11.6216 -11.5951 -11.5951 -11.5782 -11.5782 -11.5324 -11.5324 -11.5141 -11.5141 -11.4573 -11.4573 -11.4475 -11.4475 -4.7034 -4.7034 -4.6962 -4.6962 0.5310 0.5310 0.5341 0.5341 3.4978 3.4978 3.5051 3.5051 4.6818 4.6818 4.6837 4.6837 5.5603 5.5603 5.5875 5.5875 5.6881 5.6881 5.7061 5.7061 6.4557 6.4557 6.4631 6.4631 7.4144 7.4144 7.4201 7.4201 8.0040 8.0040 8.0202 8.0202 8.2174 8.2174 8.2274 8.2274 8.7422 8.7422 8.7454 8.7454 9.1359 9.1359 9.1498 9.1498 10.2945 10.2945 10.2996 10.2996 10.9898 10.9898 11.0356 11.0356 12.1186 12.1186 12.1294 12.1294 12.4721 12.4721 12.4819 12.4820 12.7109 12.7109 12.7148 12.7148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7478 PWs) bands (ev): -32.1772 -32.1772 -32.1538 -32.1538 -31.8615 -31.8615 -31.8583 -31.8583 -31.8294 -31.8294 -31.8263 -31.8263 -13.3732 -13.3732 -13.3607 -13.3607 -13.0368 -13.0368 -13.0304 -13.0304 -12.9831 -12.9831 -12.9648 -12.9648 -12.0978 -12.0978 -12.0557 -12.0557 -11.8098 -11.8098 -11.7680 -11.7680 -11.6873 -11.6873 -11.6798 -11.6798 -11.6275 -11.6275 -11.6083 -11.6083 -11.5554 -11.5554 -11.5142 -11.5142 -11.3703 -11.3703 -11.3617 -11.3617 -4.9823 -4.9823 -4.3941 -4.3941 0.5612 0.5612 0.5622 0.5622 3.3030 3.3030 3.8369 3.8369 3.9542 3.9542 5.3952 5.3952 5.5557 5.5557 5.6081 5.6081 5.6601 5.6601 5.7837 5.7837 6.6504 6.6504 6.7959 6.7959 7.0756 7.0756 7.2364 7.2364 7.8319 7.8319 7.9802 7.9802 8.4119 8.4119 8.4499 8.4499 8.4706 8.4706 8.5578 8.5578 9.0683 9.0683 9.1625 9.1625 9.3288 9.3288 9.3339 9.3339 11.6982 11.6982 11.7074 11.7074 11.9354 11.9354 12.1173 12.1173 12.1211 12.1211 12.6821 12.6821 12.8477 12.8477 13.3931 13.3931 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 0.0000 0.0000 0.0000 0.0000 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 0.1193 ( 7514 PWs) bands (ev): -32.1773 -32.1773 -32.1539 -32.1539 -31.8615 -31.8615 -31.8583 -31.8583 -31.8294 -31.8294 -31.8263 -31.8263 -13.3733 -13.3733 -13.3604 -13.3604 -13.0377 -13.0377 -13.0294 -13.0294 -12.9789 -12.9789 -12.9692 -12.9692 -12.0983 -12.0983 -12.0557 -12.0557 -11.8103 -11.8103 -11.7656 -11.7656 -11.6866 -11.6866 -11.6787 -11.6787 -11.6423 -11.6423 -11.5957 -11.5957 -11.5555 -11.5555 -11.5159 -11.5159 -11.3752 -11.3752 -11.3564 -11.3564 -4.9815 -4.9815 -4.3933 -4.3933 0.5601 0.5601 0.5630 0.5630 3.2537 3.2537 3.8077 3.8077 3.9833 3.9833 5.3028 5.3028 5.5517 5.5517 5.6060 5.6060 5.6585 5.6585 6.0945 6.0945 6.7384 6.7384 6.7740 6.7740 6.8590 6.8590 7.3035 7.3035 7.8243 7.8243 8.0750 8.0750 8.1043 8.1043 8.4466 8.4466 8.4768 8.4768 8.4923 8.4923 8.8882 8.8882 9.3335 9.3335 9.4555 9.4555 9.9497 9.9497 11.5215 11.5215 11.6006 11.6006 11.6237 11.6237 11.8179 11.8179 12.0275 12.0275 12.4197 12.4197 12.6096 12.6096 13.2251 13.2251 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 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 0.1268 0.0000 ( 7492 PWs) bands (ev): -32.1738 -32.1738 -32.1573 -32.1573 -31.8575 -31.8575 -31.8545 -31.8545 -31.8332 -31.8332 -31.8303 -31.8303 -13.3678 -13.3678 -13.3588 -13.3588 -13.0260 -13.0260 -13.0177 -13.0177 -12.9877 -12.9877 -12.9711 -12.9711 -12.0923 -12.0923 -12.0595 -12.0595 -11.8111 -11.8111 -11.7713 -11.7713 -11.6742 -11.6742 -11.6532 -11.6532 -11.6266 -11.6266 -11.6100 -11.6100 -11.5530 -11.5530 -11.5137 -11.5137 -11.4087 -11.4087 -11.3957 -11.3957 -4.8981 -4.8981 -4.4825 -4.4825 0.5663 0.5663 0.5671 0.5671 3.3954 3.3954 3.7881 3.7881 4.1576 4.1576 5.2952 5.2952 5.5149 5.5149 5.5433 5.5433 5.5734 5.5734 5.9318 5.9318 6.5125 6.5125 6.5380 6.5380 7.1608 7.1608 7.3203 7.3203 7.9709 7.9709 8.0045 8.0045 8.1784 8.1784 8.4560 8.4560 8.5514 8.5514 8.5970 8.5970 8.9256 8.9256 9.0025 9.0025 9.5268 9.5268 10.1124 10.1124 11.1837 11.1837 11.8298 11.8298 11.9499 11.9499 12.0236 12.0236 12.1283 12.1283 12.6014 12.6014 12.9835 12.9835 13.3172 13.3172 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 0.0083 0.0083 0.0000 0.0000 0.0000 0.0000 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 0.1268 0.1193 ( 7460 PWs) bands (ev): -32.1738 -32.1738 -32.1573 -32.1573 -31.8575 -31.8575 -31.8545 -31.8545 -31.8332 -31.8332 -31.8303 -31.8303 -13.3678 -13.3678 -13.3586 -13.3586 -13.0260 -13.0260 -13.0176 -13.0176 -12.9842 -12.9842 -12.9748 -12.9748 -12.0925 -12.0925 -12.0594 -12.0594 -11.8118 -11.8118 -11.7696 -11.7696 -11.6739 -11.6739 -11.6530 -11.6530 -11.6368 -11.6368 -11.6004 -11.6004 -11.5538 -11.5538 -11.5144 -11.5144 -11.4125 -11.4125 -11.3913 -11.3913 -4.8972 -4.8972 -4.4816 -4.4816 0.5656 0.5656 0.5677 0.5677 3.3493 3.3493 3.7559 3.7559 4.1846 4.1846 5.2462 5.2462 5.5126 5.5126 5.5242 5.5242 5.5779 5.5779 6.2099 6.2099 6.5071 6.5071 6.6409 6.6409 6.9293 6.9293 7.3487 7.3487 7.9359 7.9359 8.1251 8.1251 8.2205 8.2205 8.2347 8.2347 8.4560 8.4560 8.6542 8.6542 8.8190 8.8190 9.1650 9.1650 9.5557 9.5557 10.4526 10.4526 11.1770 11.1770 11.7681 11.7681 11.8459 11.8459 12.1120 12.1120 12.1994 12.1994 12.2208 12.2208 12.4879 12.4879 13.2589 13.2589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2537 0.0000 ( 7516 PWs) bands (ev): -32.1656 -32.1656 -32.1656 -32.1656 -31.8502 -31.8502 -31.8502 -31.8502 -31.8377 -31.8377 -31.8377 -31.8377 -13.3596 -13.3596 -13.3596 -13.3596 -13.0054 -13.0054 -13.0054 -13.0054 -12.9897 -12.9897 -12.9897 -12.9897 -12.0752 -12.0752 -12.0752 -12.0752 -11.7949 -11.7949 -11.7949 -11.7949 -11.6409 -11.6409 -11.6409 -11.6409 -11.6167 -11.6167 -11.6167 -11.6167 -11.5220 -11.5220 -11.5220 -11.5220 -11.4517 -11.4517 -11.4517 -11.4517 -4.6924 -4.6924 -4.6924 -4.6924 0.5718 0.5718 0.5718 0.5718 3.6114 3.6114 3.6114 3.6114 4.6866 4.6866 4.6866 4.6866 5.4727 5.4727 5.4727 5.4727 5.9749 5.9749 5.9749 5.9749 6.2545 6.2545 6.2545 6.2545 7.3160 7.3160 7.3160 7.3160 7.9728 7.9728 7.9728 7.9728 8.3577 8.3577 8.3577 8.3577 8.6488 8.6488 8.6488 8.6488 8.8184 8.8184 8.8184 8.8184 10.2399 10.2399 10.2399 10.2399 11.2857 11.2857 11.2857 11.2857 11.8509 11.8509 11.8509 11.8509 12.5626 12.5626 12.5626 12.5626 12.7958 12.7958 12.7958 12.7958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2537 0.1193 ( 7456 PWs) bands (ev): -32.1655 -32.1655 -32.1655 -32.1655 -31.8501 -31.8501 -31.8501 -31.8501 -31.8376 -31.8376 -31.8376 -31.8376 -13.3596 -13.3596 -13.3596 -13.3596 -13.0038 -13.0038 -13.0038 -13.0038 -12.9913 -12.9913 -12.9913 -12.9913 -12.0752 -12.0752 -12.0752 -12.0752 -11.7952 -11.7952 -11.7952 -11.7952 -11.6411 -11.6411 -11.6411 -11.6411 -11.6162 -11.6162 -11.6162 -11.6162 -11.5239 -11.5239 -11.5239 -11.5239 -11.4500 -11.4500 -11.4500 -11.4500 -4.6915 -4.6915 -4.6915 -4.6915 0.5718 0.5718 0.5718 0.5718 3.5722 3.5722 3.5722 3.5722 4.7002 4.7002 4.7002 4.7002 5.4732 5.4732 5.4732 5.4732 5.9321 5.9321 5.9321 5.9321 6.4462 6.4462 6.4462 6.4462 7.2152 7.2152 7.2152 7.2152 8.0227 8.0227 8.0227 8.0227 8.3845 8.3845 8.3845 8.3845 8.5383 8.5383 8.5383 8.5383 8.7820 8.7820 8.7820 8.7820 10.2990 10.2990 10.2990 10.2990 11.4280 11.4280 11.4280 11.4280 11.9889 11.9889 11.9889 11.9889 12.6069 12.6069 12.6069 12.6069 12.6638 12.6638 12.6638 12.6638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.0473 ev ! total energy = -586.10385558 Ry Harris-Foulkes estimate = -586.10385558 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -168.94656840 Ry hartree contribution = 122.33716633 Ry xc contribution = -140.41600910 Ry ewald contribution = -399.07820225 Ry smearing contrib. (-TS) = -0.00024215 Ry convergence has been achieved in 13 iterations Writing output data file Y3AlC3.save init_run : 8.32s CPU 8.55s WALL ( 1 calls) electrons : 230.49s CPU 233.05s WALL ( 1 calls) Called by init_run: wfcinit : 7.91s CPU 8.04s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 201.60s CPU 203.83s WALL ( 13 calls) sum_band : 26.99s CPU 27.26s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.09s CPU 0.09s WALL ( 14 calls) newd : 1.75s CPU 1.79s WALL ( 14 calls) mix_rho : 0.06s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.24s WALL ( 810 calls) cegterg : 197.69s CPU 199.63s WALL ( 390 calls) Called by sum_band: sum_band:bec : 4.10s CPU 4.06s WALL ( 390 calls) addusdens : 0.88s CPU 0.88s WALL ( 13 calls) Called by *egterg: h_psi : 117.41s CPU 119.27s WALL ( 1931 calls) s_psi : 8.56s CPU 8.57s WALL ( 1931 calls) g_psi : 0.09s CPU 0.10s WALL ( 1511 calls) cdiaghg : 62.29s CPU 62.53s WALL ( 1901 calls) cegterg:over : 7.24s CPU 7.23s WALL ( 1511 calls) cegterg:upda : 4.09s CPU 4.00s WALL ( 1511 calls) cegterg:last : 1.54s CPU 1.53s WALL ( 390 calls) cdiaghg:chol : 2.52s CPU 2.57s WALL ( 1901 calls) cdiaghg:inve : 1.93s CPU 1.94s WALL ( 1901 calls) cdiaghg:para : 4.36s CPU 4.31s WALL ( 3802 calls) Called by h_psi: h_psi:vloc : 98.62s CPU 100.44s WALL ( 1931 calls) h_psi:vnl : 18.67s CPU 18.68s WALL ( 1931 calls) add_vuspsi : 9.73s CPU 9.69s WALL ( 1931 calls) General routines calbec : 12.04s CPU 12.14s WALL ( 2321 calls) fft : 0.23s CPU 0.24s WALL ( 418 calls) ffts : 0.04s CPU 0.04s WALL ( 108 calls) fftw : 113.09s CPU 115.02s WALL ( 605900 calls) interpolate : 0.10s CPU 0.11s WALL ( 108 calls) Parallel routines fft_scatter : 79.12s CPU 81.11s WALL ( 606426 calls) PWSCF : 4m 8.73s CPU 4m17.05s WALL This run was terminated on: 4:30: 7 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=