Program PWSCF v.5.1.1 starts on 22May2015 at 23:21:44 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D 3D renormalized file Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 20 6 2473 527 89 Max 57 21 7 2477 548 91 Sum 2717 979 297 118767 25791 4317 bravais-lattice index = 14 lattice parameter (alat) = 11.1551 a.u. unit-cell volume = 508.7524 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 52.0000 Ry charge density cutoff = 576.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.155053 celldm(2)= 0.474166 celldm(3)= 0.774183 celldm(4)= 0.055996 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 0.474166 0.000000 ) a(3) = ( 0.000000 0.043351 0.772968 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 2.108967 -0.118279 ) b(3) = ( 0.000000 0.000000 1.293715 ) PseudoPot. # 1 for Ti read from file: /home/autes/Pseudo/Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ed6a930860ac2325f16e0d84c006faf2 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1177 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 Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Ti 12.00 47.86700 Ti( 1.00) Pd 10.00 106.42000 Pd( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2587429), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 0.5174859), wk = 0.0125000 k( 4) = ( 0.0000000 0.2636209 -0.0147849), wk = 0.0125000 k( 5) = ( 0.0000000 0.2636209 0.2439581), wk = 0.0125000 k( 6) = ( 0.0000000 0.2636209 0.5027010), wk = 0.0125000 k( 7) = ( 0.0000000 0.2636209 -0.5322707), wk = 0.0125000 k( 8) = ( 0.0000000 0.2636209 -0.2735278), wk = 0.0125000 k( 9) = ( 0.0000000 0.5272419 -0.0295697), wk = 0.0125000 k( 10) = ( 0.0000000 0.5272419 0.2291732), wk = 0.0125000 k( 11) = ( 0.0000000 0.5272419 0.4879162), wk = 0.0125000 k( 12) = ( 0.0000000 0.5272419 -0.5470556), wk = 0.0125000 k( 13) = ( 0.0000000 0.5272419 -0.2883127), wk = 0.0125000 k( 14) = ( 0.0000000 0.7908628 -0.0443546), wk = 0.0125000 k( 15) = ( 0.0000000 0.7908628 0.2143884), wk = 0.0125000 k( 16) = ( 0.0000000 0.7908628 0.4731313), wk = 0.0125000 k( 17) = ( 0.0000000 0.7908628 -0.5618405), wk = 0.0125000 k( 18) = ( 0.0000000 0.7908628 -0.3030975), wk = 0.0125000 k( 19) = ( 0.0000000 -1.0544837 0.0591394), wk = 0.0062500 k( 20) = ( 0.0000000 -1.0544837 0.3178824), wk = 0.0125000 k( 21) = ( 0.0000000 -1.0544837 0.5766253), wk = 0.0125000 k( 22) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 23) = ( 0.2500000 -0.0000000 0.2587429), wk = 0.0250000 k( 24) = ( 0.2500000 -0.0000000 0.5174859), wk = 0.0250000 k( 25) = ( 0.2500000 0.2636209 -0.0147849), wk = 0.0250000 k( 26) = ( 0.2500000 0.2636209 0.2439581), wk = 0.0250000 k( 27) = ( 0.2500000 0.2636209 0.5027010), wk = 0.0250000 k( 28) = ( 0.2500000 0.2636209 -0.5322707), wk = 0.0250000 k( 29) = ( 0.2500000 0.2636209 -0.2735278), wk = 0.0250000 k( 30) = ( 0.2500000 0.5272419 -0.0295697), wk = 0.0250000 k( 31) = ( 0.2500000 0.5272419 0.2291732), wk = 0.0250000 k( 32) = ( 0.2500000 0.5272419 0.4879162), wk = 0.0250000 k( 33) = ( 0.2500000 0.5272419 -0.5470556), wk = 0.0250000 k( 34) = ( 0.2500000 0.5272419 -0.2883127), wk = 0.0250000 k( 35) = ( 0.2500000 0.7908628 -0.0443546), wk = 0.0250000 k( 36) = ( 0.2500000 0.7908628 0.2143884), wk = 0.0250000 k( 37) = ( 0.2500000 0.7908628 0.4731313), wk = 0.0250000 k( 38) = ( 0.2500000 0.7908628 -0.5618405), wk = 0.0250000 k( 39) = ( 0.2500000 0.7908628 -0.3030975), wk = 0.0250000 k( 40) = ( 0.2500000 -1.0544837 0.0591394), wk = 0.0125000 k( 41) = ( 0.2500000 -1.0544837 0.3178824), wk = 0.0250000 k( 42) = ( 0.2500000 -1.0544837 0.5766253), wk = 0.0250000 k( 43) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 44) = ( -0.5000000 0.0000000 0.2587429), wk = 0.0125000 k( 45) = ( -0.5000000 0.0000000 0.5174859), wk = 0.0125000 k( 46) = ( -0.5000000 0.2636209 -0.0147849), wk = 0.0125000 k( 47) = ( -0.5000000 0.2636209 0.2439581), wk = 0.0125000 k( 48) = ( -0.5000000 0.2636209 0.5027010), wk = 0.0125000 k( 49) = ( -0.5000000 0.2636209 -0.5322707), wk = 0.0125000 k( 50) = ( -0.5000000 0.2636209 -0.2735278), wk = 0.0125000 k( 51) = ( -0.5000000 0.5272419 -0.0295697), wk = 0.0125000 k( 52) = ( -0.5000000 0.5272419 0.2291732), wk = 0.0125000 k( 53) = ( -0.5000000 0.5272419 0.4879162), wk = 0.0125000 k( 54) = ( -0.5000000 0.5272419 -0.5470556), wk = 0.0125000 k( 55) = ( -0.5000000 0.5272419 -0.2883127), wk = 0.0125000 k( 56) = ( -0.5000000 0.7908628 -0.0443546), wk = 0.0125000 k( 57) = ( -0.5000000 0.7908628 0.2143884), wk = 0.0125000 k( 58) = ( -0.5000000 0.7908628 0.4731313), wk = 0.0125000 k( 59) = ( -0.5000000 0.7908628 -0.5618405), wk = 0.0125000 k( 60) = ( -0.5000000 0.7908628 -0.3030975), wk = 0.0125000 k( 61) = ( -0.5000000 -1.0544837 0.0591394), wk = 0.0062500 k( 62) = ( -0.5000000 -1.0544837 0.3178824), wk = 0.0125000 k( 63) = ( -0.5000000 -1.0544837 0.5766253), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0125000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.1250000 -0.4000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.1250000 -0.2000000), wk = 0.0125000 k( 9) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0125000 k( 11) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0125000 k( 12) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0125000 k( 13) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0125000 k( 14) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0125000 k( 15) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0125000 k( 16) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0125000 k( 17) = ( 0.0000000 0.3750000 -0.4000000), wk = 0.0125000 k( 18) = ( 0.0000000 0.3750000 -0.2000000), wk = 0.0125000 k( 19) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0062500 k( 20) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0125000 k( 21) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0125000 k( 23) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.1250000 0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 0.1250000 0.4000000), wk = 0.0250000 k( 28) = ( 0.2500000 0.1250000 -0.4000000), wk = 0.0250000 k( 29) = ( 0.2500000 0.1250000 -0.2000000), wk = 0.0250000 k( 30) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 31) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 32) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 33) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 34) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 35) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0250000 k( 36) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0250000 k( 37) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0250000 k( 38) = ( 0.2500000 0.3750000 -0.4000000), wk = 0.0250000 k( 39) = ( 0.2500000 0.3750000 -0.2000000), wk = 0.0250000 k( 40) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0125000 k( 41) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 43) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 44) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0125000 k( 45) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0125000 k( 46) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0125000 k( 47) = ( -0.5000000 0.1250000 0.2000000), wk = 0.0125000 k( 48) = ( -0.5000000 0.1250000 0.4000000), wk = 0.0125000 k( 49) = ( -0.5000000 0.1250000 -0.4000000), wk = 0.0125000 k( 50) = ( -0.5000000 0.1250000 -0.2000000), wk = 0.0125000 k( 51) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0125000 k( 52) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0125000 k( 53) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0125000 k( 54) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0125000 k( 55) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0125000 k( 56) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0125000 k( 57) = ( -0.5000000 0.3750000 0.2000000), wk = 0.0125000 k( 58) = ( -0.5000000 0.3750000 0.4000000), wk = 0.0125000 k( 59) = ( -0.5000000 0.3750000 -0.4000000), wk = 0.0125000 k( 60) = ( -0.5000000 0.3750000 -0.2000000), wk = 0.0125000 k( 61) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0062500 k( 62) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0125000 k( 63) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0125000 Dense grid: 118767 G-vectors FFT dimensions: ( 90, 45, 72) Smooth grid: 25791 G-vectors FFT dimensions: ( 54, 25, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 154, 52) NL pseudopotentials 0.16 Mb ( 77, 136) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2474) G-vector shells 0.02 Mb ( 2442) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.49 Mb ( 154, 208) Each subspace H/S matrix 0.66 Mb ( 208, 208) Each matrix 0.22 Mb ( 136, 2, 52) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 43.99589, renormalised to 44.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 44.0 secs per-process dynamical memory: 50.2 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.88E-04, avg # of iterations = 1.3 total cpu time spent up to now is 67.9 secs total energy = -374.89462935 Ry Harris-Foulkes estimate = -375.09087598 Ry estimated scf accuracy < 0.47131305 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 3.2 total cpu time spent up to now is 83.7 secs total energy = -374.95192984 Ry Harris-Foulkes estimate = -375.07723859 Ry estimated scf accuracy < 0.49026566 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 2.1 total cpu time spent up to now is 95.7 secs total energy = -374.98629520 Ry Harris-Foulkes estimate = -374.99958295 Ry estimated scf accuracy < 0.02998731 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.82E-05, avg # of iterations = 4.3 total cpu time spent up to now is 118.3 secs total energy = -374.98434142 Ry Harris-Foulkes estimate = -375.01125953 Ry estimated scf accuracy < 0.08441067 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.82E-05, avg # of iterations = 3.2 total cpu time spent up to now is 134.4 secs total energy = -374.99805419 Ry Harris-Foulkes estimate = -375.00472485 Ry estimated scf accuracy < 0.02392134 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.44E-05, avg # of iterations = 2.5 total cpu time spent up to now is 146.6 secs total energy = -375.00145916 Ry Harris-Foulkes estimate = -375.00155659 Ry estimated scf accuracy < 0.00064654 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 4.9 total cpu time spent up to now is 167.4 secs total energy = -375.00174140 Ry Harris-Foulkes estimate = -375.00182198 Ry estimated scf accuracy < 0.00054828 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-06, avg # of iterations = 1.5 total cpu time spent up to now is 178.2 secs total energy = -375.00171087 Ry Harris-Foulkes estimate = -375.00175793 Ry estimated scf accuracy < 0.00020132 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.58E-07, avg # of iterations = 3.3 total cpu time spent up to now is 191.8 secs total energy = -375.00174325 Ry Harris-Foulkes estimate = -375.00174518 Ry estimated scf accuracy < 0.00000764 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-08, avg # of iterations = 3.9 total cpu time spent up to now is 208.2 secs total energy = -375.00174623 Ry Harris-Foulkes estimate = -375.00174618 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 4.0 total cpu time spent up to now is 227.8 secs total energy = -375.00174633 Ry Harris-Foulkes estimate = -375.00174630 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-11, avg # of iterations = 3.7 total cpu time spent up to now is 243.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3209 PWs) bands (ev): -45.8081 -45.8081 -45.8034 -45.8034 -22.4844 -22.4844 -22.4566 -22.4566 -21.9301 -21.9301 -21.8997 -21.8997 -21.4971 -21.4971 -21.4957 -21.4957 5.2820 5.2820 6.7679 6.7679 7.0317 7.0317 7.1074 7.1074 7.5728 7.5728 8.1788 8.1788 8.7135 8.7135 8.9348 8.9348 9.0255 9.0255 9.7100 9.7100 10.0229 10.0229 10.3412 10.3412 10.3450 10.3450 11.2856 11.2856 11.3638 11.3638 12.1620 12.1620 12.6242 12.6242 13.2148 13.2148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2587 ( 3201 PWs) bands (ev): -45.8075 -45.8075 -45.8032 -45.8032 -22.4850 -22.4850 -22.4596 -22.4596 -21.9314 -21.9314 -21.9038 -21.9038 -21.4978 -21.4978 -21.4965 -21.4965 5.6335 5.6335 6.9371 6.9371 7.1185 7.1185 7.2867 7.2867 7.6632 7.6632 8.2857 8.2857 8.6268 8.6268 9.0174 9.0174 9.1348 9.1348 9.7113 9.7113 9.9878 9.9878 10.0234 10.0234 10.4151 10.4151 10.9201 10.9201 11.1639 11.1639 11.9395 11.9395 12.3189 12.3189 13.1571 13.1571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5175 ( 3227 PWs) bands (ev): -45.8067 -45.8067 -45.8028 -45.8028 -22.4860 -22.4860 -22.4649 -22.4649 -21.9333 -21.9333 -21.9109 -21.9109 -21.4988 -21.4988 -21.4979 -21.4979 6.4892 6.4892 7.0052 7.0052 7.4346 7.4346 7.8155 7.8155 7.9171 7.9171 8.3255 8.3255 8.4506 8.4506 8.8772 8.8772 9.2327 9.2327 9.2809 9.2809 9.7798 9.7798 9.9846 9.9846 10.3662 10.3662 10.7221 10.7221 10.7627 10.7627 11.6833 11.6833 11.7116 11.7116 12.2762 12.2762 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 0.0721 0.0721 0.0096 0.0096 0.0000 0.0000 k = 0.0000 0.2636-0.0148 ( 3205 PWs) bands (ev): -45.7991 -45.7991 -45.7946 -45.7946 -22.4861 -22.4861 -22.4597 -22.4597 -21.9230 -21.9230 -21.8931 -21.8931 -21.5604 -21.5604 -21.5590 -21.5590 5.6542 5.6542 7.1119 7.1119 7.3153 7.3153 7.3629 7.3629 7.6880 7.6880 8.2827 8.2827 8.6679 8.6679 8.7976 8.7976 8.8456 8.8456 9.1503 9.1503 9.7750 9.7750 10.4099 10.4099 10.6854 10.6854 11.5823 11.5823 11.6467 11.6467 11.9367 11.9367 12.5679 12.5679 13.1978 13.1978 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 0.9923 0.9923 0.5325 0.5325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2636 0.2440 ( 3203 PWs) bands (ev): -45.7988 -45.7988 -45.7945 -45.7945 -22.4859 -22.4859 -22.4615 -22.4615 -21.9230 -21.9230 -21.8956 -21.8956 -21.5604 -21.5604 -21.5589 -21.5589 5.9435 5.9435 7.2889 7.2889 7.3674 7.3674 7.4320 7.4320 7.7272 7.7272 8.2911 8.2911 8.6120 8.6120 8.7764 8.7764 8.9140 8.9140 9.1554 9.1554 9.7433 9.7433 10.0471 10.0471 10.8460 10.8460 11.1083 11.1083 11.4687 11.4687 12.0516 12.0516 12.4249 12.4249 12.8271 12.8271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2636 0.5027 ( 3218 PWs) bands (ev): -45.7980 -45.7980 -45.7942 -45.7942 -22.4864 -22.4864 -22.4661 -22.4661 -21.9242 -21.9242 -21.9020 -21.9020 -21.5610 -21.5610 -21.5598 -21.5598 6.7907 6.7907 7.4089 7.4089 7.6043 7.6043 7.8381 7.8381 7.9325 7.9325 8.3240 8.3240 8.3884 8.3884 8.7534 8.7534 8.8449 8.8449 9.0538 9.0538 9.2760 9.2760 9.6819 9.6819 10.7056 10.7056 11.0257 11.0257 11.1840 11.1840 11.9518 11.9518 12.2212 12.2212 12.6411 12.6411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2636-0.5323 ( 3218 PWs) bands (ev): -45.7979 -45.7979 -45.7940 -45.7940 -22.4870 -22.4870 -22.4670 -22.4670 -21.9251 -21.9251 -21.9032 -21.9032 -21.5616 -21.5616 -21.5601 -21.5601 6.9050 6.9050 7.3730 7.3730 7.6628 7.6628 7.9268 7.9268 7.9927 7.9927 8.2747 8.2747 8.3670 8.3670 8.7024 8.7024 8.8040 8.8040 9.1903 9.1903 9.2963 9.2963 9.7015 9.7015 10.7540 10.7540 10.9905 10.9905 11.2184 11.2184 11.8016 11.8016 12.1015 12.1015 12.4810 12.4810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2636-0.2735 ( 3211 PWs) bands (ev): -45.7986 -45.7986 -45.7943 -45.7943 -22.4870 -22.4870 -22.4629 -22.4629 -21.9245 -21.9245 -21.8975 -21.8975 -21.5613 -21.5613 -21.5596 -21.5596 6.0305 6.0305 7.3328 7.3328 7.4077 7.4077 7.4679 7.4679 7.7820 7.7820 8.3902 8.3902 8.5869 8.5869 8.8013 8.8013 8.9172 8.9172 9.2222 9.2222 9.7593 9.7593 10.0346 10.0346 10.7948 10.7948 11.1678 11.1678 11.4298 11.4298 11.9018 11.9018 12.2838 12.2838 12.7140 12.7140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5272-0.0296 ( 3227 PWs) bands (ev): -45.7775 -45.7775 -45.7731 -45.7731 -22.4969 -22.4969 -22.4742 -22.4742 -21.9065 -21.9065 -21.8776 -21.8776 -21.7033 -21.7033 -21.7019 -21.7019 6.6425 6.6425 7.6422 7.6422 7.9297 7.9297 8.0328 8.0328 8.1281 8.1281 8.3480 8.3480 8.4023 8.4023 8.5260 8.5260 8.6119 8.6119 8.9593 8.9593 9.2775 9.2775 10.6044 10.6044 10.6449 10.6449 11.3194 11.3194 12.2470 12.2470 12.3351 12.3351 12.3749 12.3749 12.5794 12.5794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5272 0.2292 ( 3218 PWs) bands (ev): -45.7774 -45.7774 -45.7733 -45.7733 -22.4955 -22.4955 -22.4744 -22.4744 -21.9048 -21.9048 -21.8781 -21.8781 -21.7024 -21.7024 -21.7007 -21.7007 6.7574 6.7574 7.4817 7.4817 7.8716 7.8716 7.9892 7.9892 8.1422 8.1422 8.2953 8.2953 8.3744 8.3744 8.6363 8.6363 8.7014 8.7014 8.8368 8.8368 9.2155 9.2155 10.2305 10.2305 10.9648 10.9648 11.4326 11.4326 12.0439 12.0439 12.4039 12.4039 12.4769 12.4769 12.7033 12.7033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5272 0.4879 ( 3225 PWs) bands (ev): -45.7769 -45.7769 -45.7732 -45.7732 -22.4944 -22.4944 -22.4769 -22.4769 -21.9038 -21.9038 -21.8823 -21.8823 -21.7016 -21.7016 -21.7002 -21.7002 7.2335 7.2335 7.5194 7.5194 7.9029 7.9029 7.9586 7.9586 8.1042 8.1042 8.2354 8.2354 8.4077 8.4077 8.6118 8.6118 8.7155 8.7155 8.8631 8.8631 9.1336 9.1336 9.3959 9.3959 11.5409 11.5409 11.6565 11.6565 11.8693 11.8693 12.3724 12.3724 12.6156 12.6156 12.8680 12.8680 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 0.9996 0.9996 0.3568 0.3568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5272-0.5471 ( 3228 PWs) bands (ev): -45.7767 -45.7767 -45.7730 -45.7730 -22.4953 -22.4953 -22.4781 -22.4781 -21.9051 -21.9051 -21.8839 -21.8839 -21.7028 -21.7028 -21.7005 -21.7005 7.4002 7.4002 7.6514 7.6514 7.8929 7.8929 8.0394 8.0394 8.1288 8.1288 8.1528 8.1528 8.4658 8.4658 8.6027 8.6027 8.7251 8.7251 8.8853 8.8853 9.1466 9.1466 9.3438 9.3438 11.6351 11.6351 11.7199 11.7199 11.7877 11.7877 12.0625 12.0625 12.6974 12.6974 12.8375 12.8375 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 0.7281 0.7281 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5272-0.2883 ( 3217 PWs) bands (ev): -45.7771 -45.7771 -45.7729 -45.7729 -22.4969 -22.4969 -22.4764 -22.4764 -21.9069 -21.9069 -21.8808 -21.8808 -21.7038 -21.7038 -21.7015 -21.7015 6.9077 6.9077 7.6600 7.6600 7.9719 7.9719 8.0866 8.0866 8.1284 8.1284 8.3136 8.3136 8.4280 8.4280 8.6108 8.6108 8.6839 8.6839 8.9171 8.9171 9.2545 9.2545 10.1591 10.1591 10.9403 10.9403 11.4779 11.4779 11.9067 11.9067 12.2605 12.2605 12.3734 12.3734 12.5756 12.5756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7909-0.0444 ( 3236 PWs) bands (ev): -45.7557 -45.7557 -45.7516 -45.7516 -22.5203 -22.5203 -22.5025 -22.5025 -21.8953 -21.8953 -21.8676 -21.8676 -21.8244 -21.8244 -21.8219 -21.8219 7.6782 7.6782 7.7112 7.7112 7.8154 7.8154 7.9904 7.9904 8.1283 8.1283 8.3542 8.3542 8.7119 8.7119 8.8794 8.8794 9.1577 9.1577 9.2478 9.2478 9.7298 9.7298 10.3166 10.3166 10.7408 10.7408 10.9343 10.9343 11.5760 11.5760 11.9775 11.9775 12.2817 12.2817 12.6456 12.6456 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 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7909 0.2144 ( 3226 PWs) bands (ev): -45.7558 -45.7558 -45.7519 -45.7519 -22.5181 -22.5181 -22.5016 -22.5016 -21.8928 -21.8928 -21.8671 -21.8671 -21.8226 -21.8226 -21.8198 -21.8198 7.3209 7.3209 7.4055 7.4055 7.7457 7.7457 7.8732 7.8732 8.0578 8.0578 8.2745 8.2745 8.6235 8.6235 8.7888 8.7888 8.8822 8.8822 9.5404 9.5404 9.7631 9.7631 10.6883 10.6883 10.7942 10.7942 11.4802 11.4802 12.0440 12.0440 12.1055 12.1055 12.4916 12.4916 12.7780 12.7780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7909 0.4731 ( 3235 PWs) bands (ev): -45.7557 -45.7557 -45.7521 -45.7521 -22.5154 -22.5154 -22.5019 -22.5019 -21.8898 -21.8898 -21.8685 -21.8685 -21.8198 -21.8198 -21.8186 -21.8186 7.0700 7.0700 7.1185 7.1185 7.6217 7.6217 7.7211 7.7211 7.8416 7.8416 8.1697 8.1697 8.4838 8.4838 8.6721 8.6721 8.8762 8.8762 9.5407 9.5407 10.1858 10.1858 10.6348 10.6348 11.4974 11.4974 12.1264 12.1264 12.2609 12.2609 12.6448 12.6448 12.8369 12.8369 13.0411 13.0411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7909-0.5618 ( 3228 PWs) bands (ev): -45.7555 -45.7555 -45.7519 -45.7519 -22.5161 -22.5161 -22.5026 -22.5026 -21.8905 -21.8905 -21.8695 -21.8695 -21.8213 -21.8213 -21.8184 -21.8184 7.1103 7.1103 7.1654 7.1654 7.6567 7.6567 7.7473 7.7473 7.8866 7.8866 8.1508 8.1508 8.5103 8.5103 8.7017 8.7017 8.9349 8.9349 9.5486 9.5486 10.2218 10.2218 10.4947 10.4947 11.5577 11.5577 12.0641 12.0641 12.4423 12.4423 12.5454 12.5454 12.6682 12.6682 13.0286 13.0286 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7909-0.3031 ( 3222 PWs) bands (ev): -45.7556 -45.7556 -45.7516 -45.7516 -22.5191 -22.5191 -22.5029 -22.5029 -21.8939 -21.8939 -21.8689 -21.8689 -21.8241 -21.8241 -21.8204 -21.8204 7.3703 7.3703 7.4563 7.4563 7.7742 7.7742 8.0330 8.0330 8.1382 8.1382 8.2828 8.2828 8.6244 8.6244 8.8560 8.8560 8.9818 8.9818 9.6054 9.6054 9.7232 9.7232 10.4860 10.4860 10.7895 10.7895 11.6641 11.6641 11.8622 11.8622 12.0876 12.0876 12.2936 12.2936 12.7437 12.7437 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 0.2411 0.2411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0545 0.0591 ( 3232 PWs) bands (ev): -45.7467 -45.7467 -45.7426 -45.7426 -22.5350 -22.5350 -22.5197 -22.5197 -21.9036 -21.9036 -21.8854 -21.8854 -21.8553 -21.8553 -21.8432 -21.8432 7.5189 7.5189 7.6610 7.6610 7.7498 7.7498 8.2609 8.2609 8.2762 8.2762 8.4002 8.4002 8.6876 8.6876 9.0530 9.0530 9.2192 9.2192 9.8830 9.8830 10.1617 10.1617 10.3205 10.3205 10.5601 10.5601 11.2257 11.2257 11.2259 11.2259 11.7867 11.7867 12.1490 12.1490 12.5734 12.5734 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0545 0.3179 ( 3235 PWs) bands (ev): -45.7467 -45.7467 -45.7428 -45.7428 -22.5330 -22.5330 -22.5189 -22.5189 -21.9017 -21.9017 -21.8847 -21.8847 -21.8528 -21.8528 -21.8423 -21.8423 7.2585 7.2585 7.3865 7.3865 7.6066 7.6066 7.9229 7.9229 8.1118 8.1118 8.3153 8.3153 8.5610 8.5610 8.8791 8.8791 9.0364 9.0364 9.9701 9.9701 10.4813 10.4813 10.6915 10.6915 11.1996 11.1996 11.4271 11.4271 11.8954 11.8954 12.0951 12.0951 12.3382 12.3382 12.8543 12.8543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0545 0.5766 ( 3242 PWs) bands (ev): -45.7467 -45.7467 -45.7432 -45.7432 -22.5296 -22.5296 -22.5179 -22.5179 -21.8987 -21.8987 -21.8835 -21.8835 -21.8483 -21.8483 -21.8414 -21.8414 6.9214 6.9214 6.9797 6.9797 7.5093 7.5093 7.5878 7.5878 7.7433 7.7433 8.1987 8.1987 8.3358 8.3358 8.6547 8.6547 9.0645 9.0645 9.7881 9.7881 11.3543 11.3543 11.4376 11.4376 11.6900 11.6900 11.9664 11.9664 12.1464 12.1464 12.5730 12.5730 12.6695 12.6695 13.1818 13.1818 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 0.0452 0.0452 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 ( 3202 PWs) bands (ev): -45.8074 -45.8074 -45.8041 -45.8041 -22.4803 -22.4803 -22.4608 -22.4608 -21.9256 -21.9256 -21.9042 -21.9042 -21.4969 -21.4969 -21.4959 -21.4959 5.5455 5.5455 6.6461 6.6461 7.0520 7.0520 7.0834 7.0834 7.6973 7.6973 8.1140 8.1140 8.5610 8.5610 8.9347 8.9347 9.0122 9.0122 9.1993 9.1993 9.7886 9.7886 9.9890 9.9890 11.0648 11.0648 11.3582 11.3582 11.3769 11.3769 12.2733 12.2733 12.6621 12.6621 13.2667 13.2668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2587 ( 3207 PWs) bands (ev): -45.8069 -45.8069 -45.8038 -45.8038 -22.4815 -22.4815 -22.4635 -22.4635 -21.9274 -21.9274 -21.9078 -21.9078 -21.4976 -21.4976 -21.4967 -21.4967 5.8877 5.8877 6.8595 6.8595 7.1396 7.1396 7.2473 7.2473 7.7649 7.7649 8.1661 8.1661 8.4749 8.4749 9.0224 9.0224 9.1224 9.1224 9.4406 9.4406 9.8105 9.8105 9.9893 9.9893 10.5047 10.5047 11.1160 11.1160 11.1656 11.1656 12.1493 12.1493 12.3326 12.3326 12.9444 12.9444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.5175 ( 3216 PWs) bands (ev): -45.8061 -45.8061 -45.8034 -45.8034 -22.4831 -22.4831 -22.4681 -22.4681 -21.9299 -21.9299 -21.9140 -21.9140 -21.4987 -21.4987 -21.4980 -21.4980 6.6508 6.6508 6.9980 6.9980 7.4926 7.4926 7.8097 7.8097 7.9359 7.9359 8.1780 8.1780 8.5270 8.5270 9.0045 9.0045 9.2401 9.2401 9.3100 9.3100 9.7994 9.7994 9.9453 9.9453 10.0924 10.0924 10.5757 10.5757 10.8069 10.8069 11.4653 11.4653 11.8836 11.8836 12.2163 12.2163 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 k = 0.2500 0.2636-0.0148 ( 3200 PWs) bands (ev): -45.7984 -45.7984 -45.7952 -45.7952 -22.4823 -22.4823 -22.4637 -22.4637 -21.9186 -21.9186 -21.8975 -21.8975 -21.5601 -21.5601 -21.5592 -21.5592 5.9142 5.9142 7.0002 7.0002 7.3302 7.3302 7.3432 7.3432 7.8098 7.8098 8.2012 8.2012 8.5861 8.5861 8.7473 8.7473 8.8282 8.8282 8.9739 8.9739 9.7234 9.7234 9.7495 9.7495 11.2741 11.2741 11.6222 11.6222 11.6937 11.6937 12.1396 12.1396 12.5937 12.5937 12.8689 12.8689 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 0.8734 0.8734 0.0348 0.0348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2636 0.2440 ( 3226 PWs) bands (ev): -45.7982 -45.7982 -45.7951 -45.7951 -22.4825 -22.4825 -22.4653 -22.4653 -21.9190 -21.9190 -21.8997 -21.8997 -21.5602 -21.5602 -21.5592 -21.5592 6.1912 6.1912 7.1966 7.1966 7.3661 7.3661 7.4295 7.4295 7.8187 7.8187 8.1986 8.1986 8.4652 8.4652 8.7687 8.7687 8.8899 8.8899 9.0499 9.0499 9.7215 9.7215 9.9213 9.9213 10.7081 10.7081 11.4172 11.4172 11.4621 11.4621 12.1991 12.1991 12.3432 12.3432 12.6959 12.6959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2636 0.5027 ( 3220 PWs) bands (ev): -45.7975 -45.7975 -45.7947 -45.7947 -22.4836 -22.4836 -22.4692 -22.4692 -21.9209 -21.9209 -21.9051 -21.9051 -21.5608 -21.5608 -21.5600 -21.5600 6.9634 6.9634 7.4000 7.4000 7.6158 7.6158 7.8158 7.8158 7.9519 7.9519 8.1176 8.1176 8.4699 8.4699 8.7271 8.7271 8.8837 8.8837 9.0926 9.0926 9.5713 9.5713 9.7131 9.7131 10.3497 10.3497 10.8798 10.8798 11.1862 11.1862 11.7654 11.7654 12.3119 12.3119 12.5906 12.5906 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2636-0.5323 ( 3213 PWs) bands (ev): -45.7973 -45.7973 -45.7946 -45.7946 -22.4843 -22.4843 -22.4701 -22.4701 -21.9218 -21.9218 -21.9063 -21.9063 -21.5615 -21.5615 -21.5601 -21.5601 7.0516 7.0516 7.3718 7.3718 7.6889 7.6889 7.8920 7.8920 7.9944 7.9944 8.1790 8.1790 8.4419 8.4419 8.6854 8.6854 8.8411 8.8411 9.1636 9.1636 9.5771 9.5771 9.7387 9.7387 10.3865 10.3865 10.8579 10.8579 11.2208 11.2208 11.6589 11.6589 12.1854 12.1854 12.4314 12.4314 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 0.3177 0.3177 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2636-0.2735 ( 3210 PWs) bands (ev): -45.7979 -45.7979 -45.7949 -45.7949 -22.4836 -22.4836 -22.4666 -22.4666 -21.9205 -21.9205 -21.9014 -21.9014 -21.5611 -21.5611 -21.5597 -21.5597 6.2777 6.2777 7.2623 7.2623 7.4073 7.4073 7.4477 7.4477 7.8771 7.8771 8.2370 8.2370 8.5204 8.5204 8.7842 8.7842 8.8938 8.8938 9.1400 9.1400 9.7121 9.7121 9.9051 9.9051 10.6816 10.6816 11.3730 11.3730 11.4951 11.4951 12.0912 12.0912 12.2162 12.2162 12.5844 12.5844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5272-0.0296 ( 3221 PWs) bands (ev): -45.7768 -45.7768 -45.7738 -45.7738 -22.4936 -22.4936 -22.4776 -22.4776 -21.9023 -21.9023 -21.8818 -21.8818 -21.7031 -21.7031 -21.7020 -21.7020 6.8611 6.8611 7.6067 7.6067 7.9393 7.9393 8.0404 8.0404 8.1606 8.1606 8.3215 8.3215 8.3994 8.3994 8.4757 8.4757 8.5796 8.5796 8.8661 8.8661 9.2974 9.2974 9.7362 9.7362 11.4373 11.4373 11.4871 11.4871 12.0857 12.0857 12.3552 12.3552 12.4340 12.4340 12.5794 12.5794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5272 0.2292 ( 3233 PWs) bands (ev): -45.7768 -45.7768 -45.7739 -45.7739 -22.4925 -22.4925 -22.4776 -22.4776 -21.9010 -21.9010 -21.8822 -21.8822 -21.7021 -21.7021 -21.7008 -21.7008 6.9264 6.9264 7.4545 7.4545 7.8443 7.8443 8.0039 8.0039 8.1657 8.1657 8.2803 8.2803 8.3758 8.3758 8.5532 8.5532 8.6590 8.6590 8.7565 8.7565 9.2804 9.2804 10.0915 10.0915 10.9628 10.9628 11.6897 11.6897 11.9607 11.9607 12.3999 12.3999 12.4931 12.4931 12.6731 12.6731 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 0.0464 0.0464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5272 0.4879 ( 3234 PWs) bands (ev): -45.7764 -45.7764 -45.7738 -45.7738 -22.4920 -22.4920 -22.4796 -22.4796 -21.9007 -21.9007 -21.8855 -21.8855 -21.7014 -21.7014 -21.7003 -21.7003 7.2914 7.2914 7.5022 7.5022 7.8298 7.8298 7.9500 7.9500 8.0702 8.0702 8.2015 8.2015 8.4149 8.4149 8.5266 8.5266 8.7125 8.7125 8.7925 8.7925 9.3565 9.3565 9.9632 9.9632 11.0411 11.0411 11.6698 11.6698 11.8452 11.8452 12.2089 12.2089 12.7186 12.7186 12.8879 12.8879 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 0.1729 0.1729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5272-0.5471 ( 3221 PWs) bands (ev): -45.7762 -45.7762 -45.7735 -45.7735 -22.4929 -22.4929 -22.4807 -22.4807 -21.9020 -21.9020 -21.8870 -21.8870 -21.7026 -21.7026 -21.7004 -21.7004 7.4320 7.4320 7.6204 7.6204 7.8607 7.8607 7.9714 7.9714 8.0683 8.0683 8.2256 8.2256 8.4267 8.4267 8.5508 8.5508 8.7286 8.7286 8.8095 8.8095 9.3682 9.3682 9.9174 9.9174 11.0790 11.0790 11.5926 11.5926 11.9561 11.9561 12.0364 12.0364 12.7010 12.7010 12.8130 12.8130 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 0.9838 0.9838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5272-0.2883 ( 3217 PWs) bands (ev): -45.7765 -45.7765 -45.7735 -45.7735 -22.4940 -22.4940 -22.4794 -22.4794 -21.9031 -21.9031 -21.8847 -21.8847 -21.7037 -21.7037 -21.7014 -21.7014 7.0746 7.0746 7.6167 7.6167 7.9605 7.9605 8.0690 8.0690 8.1731 8.1731 8.3143 8.3143 8.4369 8.4369 8.5598 8.5598 8.6748 8.6748 8.7809 8.7809 9.2856 9.2856 10.1155 10.1155 10.8892 10.8892 11.6943 11.6943 11.8773 11.8773 12.2733 12.2733 12.3817 12.3817 12.5379 12.5379 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 0.0334 0.0334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.7909-0.0444 ( 3218 PWs) bands (ev): -45.7551 -45.7551 -45.7522 -45.7522 -22.5176 -22.5176 -22.5050 -22.5050 -21.8913 -21.8913 -21.8718 -21.8718 -21.8238 -21.8238 -21.8220 -21.8220 7.6829 7.6829 7.7435 7.7435 7.8373 7.8373 7.9931 7.9931 8.1541 8.1541 8.3469 8.3469 8.5830 8.5830 8.7574 8.7574 9.2318 9.2318 9.4267 9.4267 9.5471 9.5471 10.1130 10.1130 10.8771 10.8771 11.2514 11.2514 11.5881 11.5881 12.0497 12.0497 12.3595 12.3595 12.5741 12.5741 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 0.9884 0.9884 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.7909 0.2144 ( 3236 PWs) bands (ev): -45.7552 -45.7552 -45.7524 -45.7524 -22.5158 -22.5158 -22.5040 -22.5040 -21.8894 -21.8894 -21.8713 -21.8713 -21.8220 -21.8220 -21.8197 -21.8197 7.3173 7.3173 7.3741 7.3741 7.7996 7.7996 7.9053 7.9053 8.0343 8.0343 8.2362 8.2362 8.4226 8.4226 8.6280 8.6280 9.1089 9.1089 9.6525 9.6525 9.8530 9.8530 10.5186 10.5186 11.1086 11.1086 11.5804 11.5804 11.9692 11.9692 12.1564 12.1564 12.5484 12.5484 12.7921 12.7921 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 0.9933 0.9933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.7909 0.4731 ( 3233 PWs) bands (ev): -45.7551 -45.7551 -45.7526 -45.7526 -22.5135 -22.5135 -22.5039 -22.5039 -21.8871 -21.8871 -21.8721 -21.8721 -21.8191 -21.8191 -21.8181 -21.8181 7.0539 7.0539 7.0819 7.0819 7.6423 7.6423 7.7178 7.7178 7.8640 7.8640 8.0941 8.0941 8.2568 8.2568 8.4085 8.4085 9.2791 9.2791 9.7323 9.7323 10.4048 10.4048 10.8409 10.8409 11.5768 11.5768 12.1125 12.1125 12.3893 12.3893 12.5936 12.5936 12.8055 12.8055 12.9634 12.9634 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 0.9949 0.9949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.7909-0.5618 ( 3236 PWs) bands (ev): -45.7550 -45.7550 -45.7525 -45.7525 -22.5142 -22.5142 -22.5046 -22.5046 -21.8878 -21.8878 -21.8731 -21.8731 -21.8209 -21.8209 -21.8178 -21.8178 7.0800 7.0800 7.1376 7.1376 7.6762 7.6762 7.7602 7.7602 7.8992 7.8992 8.0815 8.0815 8.2969 8.2969 8.4265 8.4265 9.2923 9.2923 9.7393 9.7393 10.4669 10.4669 10.7276 10.7276 11.6687 11.6687 12.0198 12.0198 12.3447 12.3447 12.7034 12.7034 12.8234 12.8234 12.8537 12.8537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1854 0.1854 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.7909-0.3031 ( 3225 PWs) bands (ev): -45.7550 -45.7550 -45.7522 -45.7522 -22.5168 -22.5168 -22.5052 -22.5052 -21.8906 -21.8906 -21.8728 -21.8728 -21.8238 -21.8238 -21.8200 -21.8200 7.3558 7.3558 7.4373 7.4373 7.8382 7.8382 8.0211 8.0211 8.1246 8.1246 8.2771 8.2771 8.4665 8.4665 8.6701 8.6701 9.1161 9.1161 9.6518 9.6518 9.8930 9.8930 10.5163 10.5163 11.0023 11.0023 11.6709 11.6709 11.8399 11.8399 12.1629 12.1629 12.3729 12.3729 12.7218 12.7218 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 0.1616 0.1616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0545 0.0591 ( 3230 PWs) bands (ev): -45.7461 -45.7461 -45.7432 -45.7432 -22.5327 -22.5327 -22.5219 -22.5219 -21.9009 -21.9009 -21.8881 -21.8881 -21.8535 -21.8535 -21.8450 -21.8450 7.5360 7.5360 7.6307 7.6307 7.8039 7.8039 8.1784 8.1784 8.2837 8.2837 8.3610 8.3610 8.6389 8.6389 8.8674 8.8674 9.3463 9.3463 9.4932 9.4932 10.3761 10.3761 10.6118 10.6118 11.0169 11.0169 11.1597 11.1597 11.1842 11.1842 11.8211 11.8211 12.2154 12.2154 12.5383 12.5383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0545 0.3179 ( 3227 PWs) bands (ev): -45.7461 -45.7461 -45.7434 -45.7434 -22.5310 -22.5310 -22.5208 -22.5208 -21.8994 -21.8994 -21.8873 -21.8873 -21.8511 -21.8511 -21.8435 -21.8435 7.2425 7.2425 7.3273 7.3273 7.7048 7.7048 7.9537 7.9537 8.0618 8.0618 8.1801 8.1801 8.4723 8.4723 8.6829 8.6829 9.2151 9.2151 9.8634 9.8634 10.7256 10.7256 11.1938 11.1938 11.2862 11.2862 11.4617 11.4617 11.8169 11.8169 12.1030 12.1030 12.4451 12.4451 12.7293 12.7293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0545 0.5766 ( 3237 PWs) bands (ev): -45.7462 -45.7462 -45.7437 -45.7437 -22.5278 -22.5278 -22.5196 -22.5196 -21.8969 -21.8969 -21.8863 -21.8863 -21.8468 -21.8468 -21.8417 -21.8417 6.9009 6.9009 6.9345 6.9345 7.5416 7.5416 7.6284 7.6284 7.7318 7.7318 8.0322 8.0322 8.2229 8.2229 8.4197 8.4197 9.4116 9.4116 9.9332 9.9332 11.5838 11.5838 11.7421 11.7421 11.8870 11.8870 11.9942 11.9942 12.2595 12.2595 12.5826 12.5826 12.9969 12.9969 13.0780 13.0780 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 0.9915 0.9915 0.0010 0.0010 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 ( 3214 PWs) bands (ev): -45.8057 -45.8057 -45.8057 -45.8057 -22.4707 -22.4707 -22.4707 -22.4707 -21.9150 -21.9150 -21.9150 -21.9150 -21.4965 -21.4965 -21.4965 -21.4965 6.1708 6.1708 6.1708 6.1708 7.0789 7.0789 7.0789 7.0789 7.9033 7.9033 7.9033 7.9033 8.5271 8.5271 8.5271 8.5271 8.9782 8.9782 8.9782 8.9782 9.8928 9.8928 9.8928 9.8928 11.3374 11.3374 11.3374 11.3374 11.9002 11.9002 11.9002 11.9002 12.7979 12.7979 12.7979 12.7979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2587 ( 3216 PWs) bands (ev): -45.8054 -45.8054 -45.8053 -45.8053 -22.4729 -22.4729 -22.4725 -22.4725 -21.9177 -21.9177 -21.9175 -21.9175 -21.4974 -21.4974 -21.4969 -21.4969 6.4725 6.4725 6.4747 6.4747 7.1802 7.1802 7.2107 7.2107 7.8856 7.8856 7.8862 7.8862 8.6657 8.6657 8.6713 8.6713 9.0471 9.0471 9.1184 9.1184 9.9022 9.9022 9.9022 9.9022 11.0654 11.0654 11.0919 11.0919 11.5134 11.5134 11.5135 11.5135 12.6439 12.6439 12.6563 12.6563 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 k =-0.5000 0.0000 0.5175 ( 3218 PWs) bands (ev): -45.8047 -45.8047 -45.8047 -45.8047 -22.4759 -22.4759 -22.4757 -22.4757 -21.9219 -21.9219 -21.9218 -21.9218 -21.4985 -21.4985 -21.4982 -21.4982 6.9068 6.9068 6.9149 6.9149 7.6643 7.6643 7.6805 7.6805 8.0313 8.0313 8.0437 8.0437 8.7446 8.7446 8.7737 8.7737 9.2137 9.2137 9.2706 9.2706 9.9031 9.9031 9.9099 9.9099 10.2612 10.2612 10.2830 10.2830 10.9669 10.9669 10.9757 10.9757 12.0650 12.0650 12.0758 12.0758 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 k =-0.5000 0.2636-0.0148 ( 3212 PWs) bands (ev): -45.7968 -45.7968 -45.7968 -45.7968 -22.4732 -22.4732 -22.4731 -22.4731 -21.9081 -21.9081 -21.9081 -21.9081 -21.5598 -21.5598 -21.5596 -21.5596 6.5351 6.5351 6.5358 6.5358 7.3472 7.3472 7.3536 7.3536 7.9876 7.9876 7.9903 7.9903 8.5342 8.5342 8.5558 8.5558 8.7946 8.7946 8.8071 8.8071 9.6261 9.6261 9.6620 9.6620 11.6074 11.6074 11.6098 11.6098 12.0400 12.0400 12.0649 12.0649 12.5729 12.5729 12.5879 12.5879 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 0.9537 0.9537 0.9450 0.9450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2636 0.2440 ( 3232 PWs) bands (ev): -45.7967 -45.7967 -45.7967 -45.7967 -22.4742 -22.4742 -22.4739 -22.4739 -21.9095 -21.9095 -21.9093 -21.9093 -21.5598 -21.5598 -21.5595 -21.5595 6.7747 6.7747 6.7774 6.7774 7.3868 7.3868 7.4349 7.4349 7.9327 7.9327 7.9384 7.9384 8.6018 8.6018 8.6393 8.6393 8.8129 8.8129 8.8781 8.8781 9.6731 9.6731 9.7085 9.7085 11.3095 11.3095 11.3285 11.3285 11.7464 11.7464 11.7620 11.7620 12.4588 12.4588 12.4767 12.4767 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 0.0008 0.0008 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2636 0.5027 ( 3226 PWs) bands (ev): -45.7961 -45.7961 -45.7961 -45.7961 -22.4767 -22.4767 -22.4766 -22.4766 -21.9130 -21.9130 -21.9129 -21.9129 -21.5605 -21.5605 -21.5602 -21.5602 7.2738 7.2738 7.2983 7.2983 7.6650 7.6650 7.7096 7.7096 7.9697 7.9697 8.0044 8.0044 8.6000 8.6000 8.6473 8.6473 8.9684 8.9684 8.9969 8.9969 9.7690 9.7690 9.7826 9.7826 10.4128 10.4128 10.4356 10.4356 11.3438 11.3438 11.3618 11.3618 12.4445 12.4445 12.4619 12.4619 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 k =-0.5000 0.2636-0.5323 ( 3220 PWs) bands (ev): -45.7960 -45.7960 -45.7959 -45.7959 -22.4778 -22.4778 -22.4769 -22.4769 -21.9141 -21.9141 -21.9138 -21.9138 -21.5614 -21.5614 -21.5602 -21.5602 7.2923 7.2923 7.3035 7.3035 7.7485 7.7485 7.7683 7.7683 8.0708 8.0708 8.0864 8.0864 8.5820 8.5820 8.5838 8.5838 9.0270 9.0270 9.0365 9.0365 9.7307 9.7307 9.7549 9.7549 10.4272 10.4272 10.4359 10.4359 11.3188 11.3188 11.3442 11.3442 12.3087 12.3087 12.3142 12.3142 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 k =-0.5000 0.2636-0.2735 ( 3202 PWs) bands (ev): -45.7964 -45.7964 -45.7964 -45.7964 -22.4756 -22.4756 -22.4748 -22.4748 -21.9111 -21.9111 -21.9108 -21.9108 -21.5609 -21.5609 -21.5598 -21.5598 6.8568 6.8568 6.8596 6.8596 7.4297 7.4297 7.4501 7.4501 7.9723 7.9723 7.9786 7.9786 8.6611 8.6611 8.6655 8.6655 8.8910 8.8910 8.9260 8.9260 9.6429 9.6429 9.6875 9.6875 11.2622 11.2622 11.2867 11.2867 11.7094 11.7094 11.7282 11.7282 12.3888 12.3888 12.3927 12.3927 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 0.0113 0.0113 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5272-0.0296 ( 3218 PWs) bands (ev): -45.7753 -45.7753 -45.7753 -45.7753 -22.4857 -22.4857 -22.4855 -22.4855 -21.8922 -21.8922 -21.8920 -21.8920 -21.7028 -21.7028 -21.7022 -21.7022 7.3488 7.3488 7.3591 7.3591 7.9171 7.9171 8.0051 8.0051 8.2128 8.2128 8.2794 8.2794 8.3980 8.3980 8.4063 8.4063 8.6405 8.6405 8.7089 8.7089 9.2816 9.2816 9.3586 9.3586 11.7353 11.7353 11.7445 11.7445 12.1645 12.1645 12.1703 12.1703 12.4262 12.4262 12.4478 12.4478 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 0.0017 0.0017 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5272 0.2292 ( 3234 PWs) bands (ev): -45.7754 -45.7754 -45.7753 -45.7753 -22.4854 -22.4854 -22.4848 -22.4848 -21.8919 -21.8919 -21.8916 -21.8916 -21.7016 -21.7016 -21.7011 -21.7011 7.2772 7.2772 7.2773 7.2773 7.8557 7.8557 7.9413 7.9413 8.1658 8.1658 8.2029 8.2029 8.4445 8.4445 8.4817 8.4817 8.6484 8.6484 8.7106 8.7106 9.5177 9.5177 9.5672 9.5672 11.5228 11.5228 11.5280 11.5280 12.1216 12.1216 12.1307 12.1307 12.5561 12.5561 12.5672 12.5672 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5272 0.4879 ( 3222 PWs) bands (ev): -45.7751 -45.7751 -45.7751 -45.7751 -22.4860 -22.4860 -22.4858 -22.4858 -21.8931 -21.8931 -21.8930 -21.8930 -21.7009 -21.7009 -21.7004 -21.7004 7.3927 7.3927 7.4516 7.4516 7.8248 7.8248 7.8312 7.8312 8.0785 8.0785 8.1357 8.1357 8.4197 8.4197 8.4863 8.4863 8.7398 8.7398 8.7713 8.7713 10.0087 10.0087 10.0491 10.0491 11.0112 11.0112 11.0290 11.0290 12.0302 12.0302 12.0432 12.0432 12.9323 12.9323 12.9358 12.9358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5272-0.5471 ( 3228 PWs) bands (ev): -45.7749 -45.7749 -45.7748 -45.7748 -22.4877 -22.4877 -22.4862 -22.4862 -21.8949 -21.8949 -21.8942 -21.8942 -21.7025 -21.7025 -21.7003 -21.7003 7.5105 7.5105 7.5467 7.5467 7.8436 7.8436 7.8754 7.8754 8.1196 8.1196 8.1550 8.1550 8.4205 8.4205 8.5041 8.5041 8.7719 8.7719 8.7920 8.7920 10.0487 10.0487 10.1018 10.1018 10.9200 10.9200 10.9431 10.9431 12.0342 12.0342 12.0477 12.0477 12.7885 12.7885 12.7963 12.7963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5272-0.2883 ( 3214 PWs) bands (ev): -45.7750 -45.7750 -45.7750 -45.7750 -22.4875 -22.4875 -22.4860 -22.4860 -21.8943 -21.8943 -21.8935 -21.8935 -21.7036 -21.7036 -21.7013 -21.7013 7.4227 7.4227 7.4277 7.4277 7.9434 7.9434 8.0178 8.0178 8.2040 8.2040 8.2869 8.2869 8.4402 8.4402 8.5167 8.5167 8.6821 8.6821 8.7210 8.7210 9.5329 9.5329 9.5941 9.5941 11.4230 11.4230 11.4251 11.4251 12.0983 12.0983 12.1169 12.1169 12.4184 12.4184 12.4341 12.4341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7909-0.0444 ( 3236 PWs) bands (ev): -45.7537 -45.7537 -45.7536 -45.7536 -22.5115 -22.5115 -22.5113 -22.5113 -21.8821 -21.8821 -21.8817 -21.8817 -21.8230 -21.8230 -21.8223 -21.8223 7.7007 7.7007 7.7376 7.7376 7.8936 7.8936 7.9760 7.9760 8.2333 8.2333 8.2664 8.2664 8.6278 8.6278 8.6732 8.6732 9.1446 9.1446 9.1619 9.1619 9.9095 9.9095 9.9398 9.9398 11.1170 11.1170 11.1262 11.1262 12.0134 12.0134 12.0262 12.0262 12.4424 12.4424 12.4673 12.4673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7909 0.2144 ( 3238 PWs) bands (ev): -45.7538 -45.7538 -45.7538 -45.7538 -22.5106 -22.5106 -22.5093 -22.5093 -21.8811 -21.8811 -21.8803 -21.8803 -21.8213 -21.8213 -21.8196 -21.8196 7.3138 7.3138 7.3500 7.3500 7.8758 7.8758 7.9263 7.9263 8.0684 8.0684 8.0931 8.0931 8.3859 8.3859 8.4356 8.4356 9.4186 9.4186 9.4284 9.4284 10.2506 10.2506 10.2863 10.2863 11.5088 11.5088 11.5403 11.5403 12.0829 12.0829 12.0911 12.0911 12.6621 12.6621 12.6729 12.6729 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7909 0.4731 ( 3224 PWs) bands (ev): -45.7539 -45.7539 -45.7539 -45.7539 -22.5088 -22.5088 -22.5085 -22.5085 -21.8800 -21.8800 -21.8800 -21.8800 -21.8181 -21.8181 -21.8180 -21.8180 7.0428 7.0428 7.0484 7.0484 7.6737 7.6737 7.6800 7.6800 7.9587 7.9587 7.9790 7.9790 8.1548 8.1548 8.2002 8.2002 9.6736 9.6736 9.6834 9.6834 10.8705 10.8705 10.9081 10.9081 11.9393 11.9393 11.9800 11.9800 12.4957 12.4957 12.4966 12.4966 12.7863 12.7863 12.7900 12.7900 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 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 0.7909-0.5618 ( 3230 PWs) bands (ev): -45.7537 -45.7537 -45.7537 -45.7537 -22.5103 -22.5103 -22.5085 -22.5085 -21.8816 -21.8816 -21.8800 -21.8800 -21.8205 -21.8205 -21.8172 -21.8172 7.0611 7.0611 7.1059 7.1059 7.7121 7.7121 7.7252 7.7252 7.9698 7.9698 8.0400 8.0400 8.1637 8.1637 8.1866 8.1866 9.6843 9.6843 9.6915 9.6915 10.8983 10.8983 10.9079 10.9079 11.8612 11.8612 11.8944 11.8944 12.4444 12.4444 12.4560 12.4560 13.0277 13.0277 13.0507 13.0507 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 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 0.7909-0.3031 ( 3232 PWs) bands (ev): -45.7536 -45.7536 -45.7536 -45.7536 -22.5121 -22.5121 -22.5100 -22.5100 -21.8830 -21.8830 -21.8811 -21.8811 -21.8235 -21.8235 -21.8197 -21.8197 7.3602 7.3602 7.4056 7.4056 7.9291 7.9291 7.9876 7.9876 8.1216 8.1216 8.2703 8.2703 8.4029 8.4029 8.4212 8.4212 9.4163 9.4163 9.4198 9.4198 10.3329 10.3329 10.3395 10.3395 11.3657 11.3657 11.3768 11.3768 12.2474 12.2474 12.2546 12.2546 12.4436 12.4436 12.4616 12.4616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.0545 0.0591 ( 3224 PWs) bands (ev): -45.7447 -45.7447 -45.7447 -45.7447 -22.5272 -22.5272 -22.5272 -22.5272 -21.8944 -21.8944 -21.8944 -21.8944 -21.8492 -21.8492 -21.8492 -21.8492 7.5930 7.5930 7.5930 7.5930 7.9036 7.9036 7.9036 7.9036 8.3727 8.3727 8.3727 8.3727 8.7350 8.7350 8.7350 8.7350 9.2355 9.2355 9.2355 9.2355 10.8242 10.8242 10.8242 10.8242 11.0505 11.0505 11.0505 11.0505 11.6275 11.6275 11.6275 11.6275 12.3715 12.3715 12.3715 12.3715 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 0.8236 0.8236 0.8236 0.8236 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.0545 0.3179 ( 3218 PWs) bands (ev): -45.7448 -45.7448 -45.7448 -45.7448 -22.5268 -22.5268 -22.5249 -22.5249 -21.8939 -21.8939 -21.8931 -21.8931 -21.8483 -21.8483 -21.8458 -21.8458 7.2337 7.2337 7.2841 7.2841 7.8548 7.8548 7.8777 7.8777 8.0147 8.0147 8.1306 8.1306 8.4186 8.4186 8.4534 8.4534 9.5701 9.5701 9.5736 9.5736 11.1427 11.1427 11.2279 11.2279 11.5927 11.5927 11.6341 11.6341 11.9340 11.9340 11.9844 11.9844 12.5178 12.5178 12.5252 12.5252 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 0.9837 0.9837 0.7432 0.7432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.0545 0.5766 ( 3234 PWs) bands (ev): -45.7450 -45.7450 -45.7450 -45.7450 -22.5243 -22.5243 -22.5231 -22.5231 -21.8923 -21.8923 -21.8918 -21.8918 -21.8444 -21.8444 -21.8429 -21.8429 6.8777 6.8777 6.9026 6.9026 7.5872 7.5872 7.6025 7.6025 7.8270 7.8270 7.8643 7.8643 8.1585 8.1585 8.1844 8.1844 9.8722 9.8722 9.8723 9.8723 11.8385 11.8385 11.8465 11.8465 12.1615 12.1615 12.2315 12.2315 12.6886 12.6886 12.6960 12.6960 12.9197 12.9197 13.0074 13.0074 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 0.0000 0.0000 0.0000 0.0000 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 11.6485 ev ! total energy = -375.00174636 Ry Harris-Foulkes estimate = -375.00174633 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -95.38324423 Ry hartree contribution = 74.93790436 Ry xc contribution = -80.03527959 Ry ewald contribution = -274.52085102 Ry smearing contrib. (-TS) = -0.00027587 Ry convergence has been achieved in 12 iterations Writing output data file TiPd.save init_run : 8.22s CPU 20.35s WALL ( 1 calls) electrons : 196.04s CPU 199.51s WALL ( 1 calls) Called by init_run: wfcinit : 4.86s CPU 5.96s WALL ( 1 calls) potinit : 0.69s CPU 1.89s WALL ( 1 calls) Called by electrons: c_bands : 166.57s CPU 168.00s WALL ( 13 calls) sum_band : 23.82s CPU 24.22s WALL ( 13 calls) v_of_rho : 0.45s CPU 1.14s WALL ( 13 calls) v_h : 0.02s CPU 0.02s WALL ( 13 calls) v_xc : 0.43s CPU 0.77s WALL ( 13 calls) newd : 5.35s CPU 5.63s WALL ( 13 calls) mix_rho : 0.29s CPU 1.28s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.47s WALL ( 1701 calls) cegterg : 160.09s CPU 161.36s WALL ( 819 calls) Called by sum_band: sum_band:bec : 3.00s CPU 3.30s WALL ( 819 calls) addusdens : 2.54s CPU 2.54s WALL ( 13 calls) Called by *egterg: h_psi : 79.58s CPU 82.14s WALL ( 3394 calls) s_psi : 11.20s CPU 11.32s WALL ( 3394 calls) g_psi : 0.14s CPU 0.23s WALL ( 2512 calls) cdiaghg : 44.50s CPU 44.09s WALL ( 3268 calls) cegterg:over : 12.76s CPU 11.96s WALL ( 2512 calls) cegterg:upda : 1.73s CPU 2.60s WALL ( 2512 calls) cegterg:last : 0.87s CPU 1.16s WALL ( 831 calls) Called by h_psi: h_psi:vloc : 59.15s CPU 60.82s WALL ( 3394 calls) h_psi:vnl : 20.35s CPU 21.10s WALL ( 3394 calls) add_vuspsi : 7.12s CPU 8.39s WALL ( 3394 calls) General routines calbec : 17.84s CPU 17.01s WALL ( 4213 calls) fft : 0.62s CPU 1.82s WALL ( 397 calls) ffts : 0.07s CPU 0.18s WALL ( 104 calls) fftw : 64.90s CPU 66.13s WALL ( 553024 calls) interpolate : 0.24s CPU 0.44s WALL ( 104 calls) Parallel routines fft_scatter : 41.42s CPU 44.06s WALL ( 553525 calls) PWSCF : 3m34.72s CPU 4m14.46s WALL This run was terminated on: 23:25:58 22May2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=