Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 4:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 35 10 1577 1535 236 Max 36 36 11 1586 1558 244 Sum 1289 1273 363 56987 55757 8653 bravais-lattice index = 14 lattice parameter (alat) = 5.7826 a.u. unit-cell volume = 576.2809 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 325.0000 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)= 5.782562 celldm(2)= 1.490196 celldm(3)= 2.000000 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 1.490196 0.000000 ) a(3) = ( 0.000000 0.000000 2.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.671053 -0.000000 ) b(3) = ( 0.000000 0.000000 0.500000 ) PseudoPot. # 1 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential B 3.00 10.81100 B( 1.00) Ti 12.00 47.86700 Ti( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7450980 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 ) 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 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7450980 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7450980 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 ) 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 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7450980 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 45 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 0.1250000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1342105 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1342105 0.1250000), wk = 0.0250000 k( 6) = ( 0.0000000 0.1342105 -0.2500000), wk = 0.0125000 k( 7) = ( 0.0000000 0.2684211 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2684211 0.1250000), wk = 0.0250000 k( 9) = ( 0.0000000 0.2684211 -0.2500000), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1250000), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2500000), wk = 0.0125000 k( 13) = ( 0.1250000 0.1342105 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1342105 0.1250000), wk = 0.0500000 k( 15) = ( 0.1250000 0.1342105 -0.2500000), wk = 0.0250000 k( 16) = ( 0.1250000 0.2684211 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2684211 0.1250000), wk = 0.0500000 k( 18) = ( 0.1250000 0.2684211 -0.2500000), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1250000), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0125000 k( 22) = ( 0.2500000 0.1342105 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1342105 0.1250000), wk = 0.0500000 k( 24) = ( 0.2500000 0.1342105 -0.2500000), wk = 0.0250000 k( 25) = ( 0.2500000 0.2684211 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2684211 0.1250000), wk = 0.0500000 k( 27) = ( 0.2500000 0.2684211 -0.2500000), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1250000), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2500000), wk = 0.0125000 k( 31) = ( 0.3750000 0.1342105 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1342105 0.1250000), wk = 0.0500000 k( 33) = ( 0.3750000 0.1342105 -0.2500000), wk = 0.0250000 k( 34) = ( 0.3750000 0.2684211 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2684211 0.1250000), wk = 0.0500000 k( 36) = ( 0.3750000 0.2684211 -0.2500000), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0062500 k( 40) = ( -0.5000000 0.1342105 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1342105 0.1250000), wk = 0.0250000 k( 42) = ( -0.5000000 0.1342105 -0.2500000), wk = 0.0125000 k( 43) = ( -0.5000000 0.2684211 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2684211 0.1250000), wk = 0.0250000 k( 45) = ( -0.5000000 0.2684211 -0.2500000), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0250000 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0125000 k( 13) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.2000000 0.2500000), wk = 0.0500000 k( 15) = ( 0.1250000 0.2000000 -0.5000000), wk = 0.0250000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.4000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.1250000 0.4000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0500000 k( 24) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0125000 k( 31) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.2000000 0.2500000), wk = 0.0500000 k( 33) = ( 0.3750000 0.2000000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.4000000 0.2500000), wk = 0.0500000 k( 36) = ( 0.3750000 0.4000000 -0.5000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0062500 k( 40) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 42) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0125000 k( 43) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 Dense grid: 56987 G-vectors FFT dimensions: ( 36, 50, 72) Smooth grid: 55757 G-vectors FFT dimensions: ( 36, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 422, 72) NL pseudopotentials 0.62 Mb ( 211, 192) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1579) G-vector shells 0.01 Mb ( 745) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.85 Mb ( 422, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.42 Mb ( 192, 2, 72) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 59.55112, renormalised to 60.00000 Starting wfc are 32 randomized atomic wfcs + 40 random wfc total cpu time spent up to now is 2.9 secs per-process dynamical memory: 37.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.6 total cpu time spent up to now is 23.9 secs total energy = -485.97226504 Ry Harris-Foulkes estimate = -487.66630625 Ry estimated scf accuracy < 2.10868431 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-03, avg # of iterations = 5.2 total cpu time spent up to now is 38.0 secs total energy = -485.82922320 Ry Harris-Foulkes estimate = -488.73528183 Ry estimated scf accuracy < 7.63086833 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-03, avg # of iterations = 3.2 total cpu time spent up to now is 46.8 secs total energy = -487.24848666 Ry Harris-Foulkes estimate = -487.25527899 Ry estimated scf accuracy < 0.02914756 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-05, avg # of iterations = 9.3 total cpu time spent up to now is 62.7 secs total energy = -487.25179364 Ry Harris-Foulkes estimate = -487.25537675 Ry estimated scf accuracy < 0.00938450 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 4.2 total cpu time spent up to now is 71.8 secs total energy = -487.25360215 Ry Harris-Foulkes estimate = -487.25362492 Ry estimated scf accuracy < 0.00018472 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.08E-07, avg # of iterations = 8.5 total cpu time spent up to now is 84.6 secs total energy = -487.25358751 Ry Harris-Foulkes estimate = -487.25364947 Ry estimated scf accuracy < 0.00012853 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-07, avg # of iterations = 2.5 total cpu time spent up to now is 91.8 secs total energy = -487.25360368 Ry Harris-Foulkes estimate = -487.25360527 Ry estimated scf accuracy < 0.00000504 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-09, avg # of iterations = 4.1 total cpu time spent up to now is 101.9 secs total energy = -487.25360656 Ry Harris-Foulkes estimate = -487.25360665 Ry estimated scf accuracy < 0.00000030 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-10, avg # of iterations = 2.5 total cpu time spent up to now is 109.2 secs total energy = -487.25360656 Ry Harris-Foulkes estimate = -487.25360659 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 3.7 total cpu time spent up to now is 119.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6985 PWs) bands (ev): -42.3317 -42.3317 -42.2748 -42.2748 -42.2295 -42.2295 -42.1941 -42.1941 -19.0952 -19.0952 -19.0527 -19.0527 -18.9858 -18.9858 -18.8004 -18.8004 -18.4933 -18.4933 -18.4313 -18.4313 -18.3603 -18.3603 -18.3221 -18.3221 -18.2614 -18.2614 -18.1449 -18.1449 -18.1202 -18.1202 -18.0671 -18.0671 2.9969 2.9969 4.6934 4.6934 8.6023 8.6023 9.0064 9.0064 10.2690 10.2690 11.1735 11.1735 11.4058 11.4058 11.5572 11.5572 12.0067 12.0067 12.7220 12.7220 13.0433 13.0433 13.2400 13.2400 14.6042 14.6042 14.7512 14.7512 14.8899 14.8899 15.1998 15.1998 15.4408 15.4408 15.5658 15.5659 15.5940 15.5940 15.9844 15.9847 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 0.0000 0.0000 0.0000 0.0000 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 0.1250 ( 6983 PWs) bands (ev): -42.3255 -42.3255 -42.2874 -42.2874 -42.2201 -42.2201 -42.1971 -42.1971 -19.0948 -19.0948 -19.0712 -19.0712 -18.9470 -18.9470 -18.8223 -18.8223 -18.4856 -18.4856 -18.4475 -18.4475 -18.3405 -18.3405 -18.3243 -18.3243 -18.2507 -18.2507 -18.1658 -18.1658 -18.1112 -18.1112 -18.0744 -18.0744 3.1987 3.1987 4.3750 4.3750 8.8000 8.8000 8.9509 8.9509 10.0605 10.0605 10.9517 10.9517 11.7214 11.7214 11.9585 11.9585 12.2415 12.2415 12.7208 12.7208 12.7228 12.7228 13.1045 13.1045 14.4771 14.4771 14.6793 14.6793 14.7533 14.7533 14.9235 14.9235 15.6691 15.6691 15.8126 15.8126 15.9069 15.9070 15.9309 15.9309 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.2500 ( 6928 PWs) bands (ev): -42.3087 -42.3087 -42.3087 -42.3087 -42.2063 -42.2063 -42.2063 -42.2063 -19.0890 -19.0890 -19.0890 -19.0890 -18.8793 -18.8793 -18.8793 -18.8793 -18.4687 -18.4687 -18.4687 -18.4687 -18.3267 -18.3267 -18.3267 -18.3267 -18.2119 -18.2119 -18.2119 -18.2119 -18.0924 -18.0924 -18.0924 -18.0924 3.7344 3.7344 3.7344 3.7344 8.9111 8.9111 8.9111 8.9111 10.3755 10.3755 10.3755 10.3755 12.1629 12.1629 12.1629 12.1629 12.5388 12.5388 12.5388 12.5388 12.7559 12.7559 12.7559 12.7559 14.4330 14.4330 14.4330 14.4330 14.7677 14.7677 14.7677 14.7677 15.7053 15.7053 15.7053 15.7053 16.1645 16.1645 16.1645 16.1646 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 0.0000 0.0000 0.0000 0.0000 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 0.1342-0.0000 ( 6981 PWs) bands (ev): -42.3221 -42.3221 -42.2670 -42.2670 -42.2396 -42.2396 -42.2016 -42.2016 -19.0852 -19.0852 -19.0397 -19.0397 -18.9831 -18.9831 -18.8262 -18.8262 -18.4721 -18.4721 -18.4078 -18.4078 -18.3706 -18.3706 -18.3211 -18.3211 -18.2466 -18.2466 -18.1610 -18.1610 -18.1405 -18.1405 -18.0869 -18.0869 3.2105 3.2105 4.6134 4.6134 8.8479 8.8479 8.9165 8.9165 9.5820 9.5820 10.9904 10.9904 11.5697 11.5697 11.9328 11.9328 12.2649 12.2649 12.6981 12.6981 12.8273 12.8273 13.1792 13.1792 14.1390 14.1390 14.9390 14.9390 15.1571 15.1571 15.1896 15.1896 15.4878 15.4878 15.7784 15.7784 15.8144 15.8144 15.9262 15.9262 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 0.0000 0.0000 0.0000 0.0000 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 0.1342 0.1250 ( 6964 PWs) bands (ev): -42.3165 -42.3165 -42.2807 -42.2807 -42.2284 -42.2284 -42.2047 -42.2047 -19.0825 -19.0825 -19.0531 -19.0531 -18.9531 -18.9531 -18.8455 -18.8455 -18.4659 -18.4659 -18.4276 -18.4276 -18.3473 -18.3473 -18.3223 -18.3223 -18.2429 -18.2429 -18.1829 -18.1829 -18.1273 -18.1273 -18.0908 -18.0908 3.3928 3.3928 4.3820 4.3820 8.4440 8.4440 9.0688 9.0688 9.7492 9.7492 11.4241 11.4241 11.7130 11.7130 11.7313 11.7313 12.4987 12.4987 12.5074 12.5074 12.7334 12.7334 13.0852 13.0852 14.2349 14.2349 14.7181 14.7181 14.9770 14.9770 15.2652 15.2652 15.4294 15.4294 15.7064 15.7064 15.9362 15.9362 16.0158 16.0160 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 0.0000 0.0000 0.0000 0.0000 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 0.1342-0.2500 ( 6972 PWs) bands (ev): -42.3011 -42.3011 -42.3011 -42.3011 -42.2140 -42.2140 -42.2140 -42.2140 -19.0715 -19.0715 -19.0715 -19.0715 -18.8956 -18.8956 -18.8956 -18.8956 -18.4501 -18.4501 -18.4501 -18.4501 -18.3271 -18.3271 -18.3271 -18.3271 -18.2206 -18.2206 -18.2206 -18.2206 -18.1059 -18.1059 -18.1059 -18.1059 3.8626 3.8626 3.8626 3.8626 8.5405 8.5405 8.5405 8.5405 10.7080 10.7080 10.7080 10.7080 12.0826 12.0826 12.0826 12.0826 12.3951 12.3951 12.3951 12.3951 12.8419 12.8419 12.8419 12.8419 14.3953 14.3953 14.3953 14.3953 14.9964 14.9964 14.9964 14.9964 15.8417 15.8417 15.8417 15.8417 15.8982 15.8982 15.8982 15.8982 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 0.0000 0.0000 0.0000 0.0000 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 0.2684-0.0000 ( 6974 PWs) bands (ev): -42.2970 -42.2970 -42.2655 -42.2655 -42.2466 -42.2466 -42.2216 -42.2216 -19.0602 -19.0602 -19.0322 -19.0322 -18.9539 -18.9539 -18.8870 -18.8870 -18.4314 -18.4314 -18.3962 -18.3962 -18.3471 -18.3471 -18.3086 -18.3086 -18.2315 -18.2315 -18.2161 -18.2161 -18.1562 -18.1562 -18.1297 -18.1297 3.7450 3.7450 4.3027 4.3027 8.6938 8.6938 8.7873 8.7873 9.7353 9.7353 10.4920 10.4920 11.7176 11.7176 12.1183 12.1183 12.4152 12.4152 12.5339 12.5339 12.7553 12.7553 13.4085 13.4085 13.5477 13.5477 14.3671 14.3671 15.3182 15.3182 15.7783 15.7783 15.8661 15.8661 15.9397 15.9397 16.1059 16.1059 16.2838 16.2838 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 0.0000 0.0000 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 0.2684 0.1250 ( 6959 PWs) bands (ev): -42.2936 -42.2936 -42.2728 -42.2728 -42.2402 -42.2402 -42.2240 -42.2240 -19.0511 -19.0511 -19.0253 -19.0253 -18.9541 -18.9541 -18.9011 -18.9011 -18.4281 -18.4281 -18.4032 -18.4032 -18.3392 -18.3392 -18.3109 -18.3109 -18.2382 -18.2382 -18.2283 -18.2283 -18.1448 -18.1448 -18.1261 -18.1261 3.8569 3.8569 4.2631 4.2631 8.1936 8.1936 8.4419 8.4419 10.3843 10.3843 11.1161 11.1161 11.8011 11.8011 12.0913 12.0913 12.1882 12.1882 12.4957 12.4957 12.7458 12.7458 12.9735 12.9735 13.9720 13.9720 14.3852 14.3852 15.1768 15.1768 15.3323 15.3323 15.8140 15.8140 16.0233 16.0233 16.0643 16.0643 16.3028 16.3028 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 0.4494 0.4494 0.0000 0.0000 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 0.2684-0.2500 ( 6954 PWs) bands (ev): -42.2845 -42.2845 -42.2845 -42.2845 -42.2308 -42.2308 -42.2308 -42.2308 -19.0311 -19.0311 -19.0311 -19.0311 -18.9339 -18.9339 -18.9339 -18.9339 -18.4175 -18.4175 -18.4175 -18.4175 -18.3222 -18.3222 -18.3222 -18.3222 -18.2417 -18.2417 -18.2417 -18.2417 -18.1292 -18.1292 -18.1292 -18.1292 4.0966 4.0966 4.0966 4.0966 8.0244 8.0244 8.0244 8.0244 11.3600 11.3600 11.3600 11.3600 11.9753 11.9753 11.9753 11.9753 12.0794 12.0794 12.0794 12.0794 12.7610 12.7610 12.7610 12.7610 14.3112 14.3112 14.3112 14.3112 15.0532 15.0532 15.0532 15.0532 15.8876 15.8876 15.8876 15.8876 16.1711 16.1711 16.1711 16.1711 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 0.0000 0.0000 0.0000 0.0000 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 ( 6953 PWs) bands (ev): -42.3231 -42.3231 -42.2697 -42.2697 -42.2279 -42.2279 -42.1959 -42.1959 -19.0876 -19.0876 -19.0514 -19.0514 -18.9889 -18.9889 -18.8166 -18.8166 -18.4811 -18.4811 -18.4470 -18.4470 -18.3696 -18.3696 -18.3261 -18.3261 -18.2799 -18.2799 -18.1687 -18.1687 -18.1330 -18.1330 -18.0945 -18.0945 3.2156 3.2156 4.8215 4.8215 8.8088 8.8088 9.1831 9.1831 10.1868 10.1868 11.1796 11.1796 11.2760 11.2760 11.3452 11.3452 11.6593 11.6593 12.1031 12.1031 12.9746 12.9746 13.6954 13.6954 14.1868 14.1868 14.4899 14.4899 14.5125 14.5125 14.6510 14.6510 15.5606 15.5606 15.6298 15.6298 16.1197 16.1197 16.3081 16.3082 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 0.0000 0.0000 0.0000 0.0000 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 0.1250 ( 6966 PWs) bands (ev): -42.3173 -42.3173 -42.2814 -42.2814 -42.2193 -42.2193 -42.1986 -42.1986 -19.0876 -19.0876 -19.0677 -19.0677 -18.9529 -18.9529 -18.8367 -18.8367 -18.4816 -18.4816 -18.4541 -18.4541 -18.3577 -18.3577 -18.3234 -18.3234 -18.2690 -18.2690 -18.1843 -18.1843 -18.1312 -18.1312 -18.0988 -18.0988 3.4089 3.4089 4.5247 4.5247 8.9824 8.9824 9.1361 9.1361 10.1402 10.1402 10.9028 10.9028 11.1227 11.1227 11.5820 11.5820 12.1185 12.1185 12.2038 12.2038 12.9678 12.9678 13.2578 13.2578 14.2055 14.2055 14.3606 14.3606 14.5059 14.5059 14.8613 14.8613 15.2469 15.2469 15.9424 15.9424 16.0532 16.0532 16.3844 16.3847 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.0000-0.2500 ( 6950 PWs) bands (ev): -42.3015 -42.3015 -42.3015 -42.3015 -42.2068 -42.2068 -42.2068 -42.2068 -19.0833 -19.0833 -19.0827 -19.0827 -18.8903 -18.8903 -18.8888 -18.8888 -18.4854 -18.4854 -18.4542 -18.4542 -18.3539 -18.3539 -18.3194 -18.3194 -18.2351 -18.2351 -18.2216 -18.2216 -18.1248 -18.1248 -18.1060 -18.1060 3.9191 3.9191 3.9202 3.9202 9.0916 9.0916 9.0938 9.0938 10.4657 10.4657 10.4740 10.4740 11.2622 11.2622 11.2647 11.2647 12.7160 12.7160 12.7199 12.7199 12.7522 12.7522 12.7560 12.7560 14.2425 14.2425 14.2431 14.2431 14.4616 14.4616 14.4656 14.4656 15.8984 15.8984 15.9092 15.9092 16.3206 16.3206 16.3251 16.3251 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 0.0000 0.0000 0.0000 0.0000 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 0.1342-0.0000 ( 6972 PWs) bands (ev): -42.3142 -42.3142 -42.2625 -42.2625 -42.2372 -42.2372 -42.2027 -42.2027 -19.0794 -19.0794 -19.0382 -19.0382 -18.9905 -18.9905 -18.8418 -18.8418 -18.4658 -18.4658 -18.4345 -18.4345 -18.3720 -18.3720 -18.3234 -18.3234 -18.2611 -18.2611 -18.1908 -18.1908 -18.1467 -18.1467 -18.1050 -18.1050 3.4200 3.4200 4.7497 4.7497 9.0758 9.0758 9.0905 9.0905 9.6238 9.6238 11.0547 11.0547 11.1890 11.1890 11.2701 11.2701 12.0745 12.0745 12.4175 12.4175 12.9026 12.9026 13.4376 13.4376 13.9003 13.9003 14.3751 14.3751 14.8693 14.8693 15.1346 15.1346 15.6297 15.6297 15.7452 15.7452 15.8034 15.8034 16.0798 16.0798 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 0.9937 0.9937 0.0000 0.0000 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 0.1342 0.1250 ( 6953 PWs) bands (ev): -42.3089 -42.3089 -42.2753 -42.2753 -42.2270 -42.2270 -42.2055 -42.2055 -19.0774 -19.0774 -19.0516 -19.0516 -18.9608 -18.9608 -18.8595 -18.8595 -18.4670 -18.4670 -18.4393 -18.4393 -18.3603 -18.3603 -18.3219 -18.3219 -18.2581 -18.2581 -18.2038 -18.2038 -18.1419 -18.1419 -18.1080 -18.1080 3.5942 3.5942 4.5320 4.5320 8.6792 8.6792 9.2094 9.2094 9.8789 9.8789 10.9410 10.9410 11.2889 11.2889 11.5976 11.5976 12.0076 12.0076 12.5383 12.5383 12.8618 12.8618 13.1547 13.1547 14.0152 14.0152 14.5654 14.5654 14.7321 14.7321 14.9409 14.9409 15.2527 15.2527 15.8174 15.8174 16.0508 16.0508 16.2579 16.2580 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 0.0328 0.0328 0.0000 0.0000 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 0.1342-0.2500 ( 6954 PWs) bands (ev): -42.2944 -42.2944 -42.2944 -42.2944 -42.2139 -42.2139 -42.2139 -42.2139 -19.0686 -19.0686 -19.0679 -19.0679 -18.9066 -18.9066 -18.9058 -18.9058 -18.4696 -18.4696 -18.4406 -18.4406 -18.3523 -18.3523 -18.3197 -18.3197 -18.2420 -18.2420 -18.2305 -18.2305 -18.1317 -18.1317 -18.1151 -18.1151 4.0405 4.0405 4.0416 4.0416 8.7558 8.7558 8.7592 8.7592 10.6375 10.6375 10.6408 10.6408 11.3739 11.3739 11.3750 11.3750 12.5381 12.5381 12.5381 12.5381 12.8216 12.8216 12.8265 12.8265 14.3186 14.3186 14.3199 14.3199 14.6566 14.6566 14.6612 14.6612 15.6031 15.6032 15.6156 15.6156 16.1238 16.1238 16.1244 16.1244 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 0.0000 0.0000 0.0000 0.0000 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 0.2684-0.0000 ( 6958 PWs) bands (ev): -42.2908 -42.2908 -42.2614 -42.2614 -42.2438 -42.2438 -42.2209 -42.2209 -19.0578 -19.0578 -19.0311 -19.0311 -18.9670 -18.9670 -18.9021 -18.9021 -18.4485 -18.4485 -18.4198 -18.4198 -18.3487 -18.3487 -18.3086 -18.3086 -18.2502 -18.2502 -18.2201 -18.2201 -18.1698 -18.1698 -18.1333 -18.1333 3.9308 3.9308 4.4605 4.4605 8.8595 8.8595 8.9628 8.9628 9.8913 9.8913 10.6887 10.6887 11.0846 11.0846 11.1985 11.1985 12.5289 12.5289 12.5904 12.5904 12.7909 12.7909 13.2981 13.2981 13.5069 13.5069 14.0401 14.0401 15.3786 15.3786 15.4917 15.4917 15.5300 15.5300 15.9013 15.9013 16.1438 16.1438 16.2525 16.2525 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 0.0054 0.0054 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 0.2684 0.1250 ( 6966 PWs) bands (ev): -42.2876 -42.2876 -42.2682 -42.2682 -42.2380 -42.2380 -42.2232 -42.2232 -19.0502 -19.0502 -19.0263 -19.0263 -18.9652 -18.9652 -18.9145 -18.9145 -18.4456 -18.4456 -18.4216 -18.4216 -18.3459 -18.3459 -18.3130 -18.3130 -18.2529 -18.2529 -18.2327 -18.2327 -18.1571 -18.1571 -18.1325 -18.1325 4.0361 4.0361 4.4208 4.4208 8.4191 8.4191 8.6380 8.6380 10.4515 10.4515 10.9678 10.9678 11.2637 11.2637 11.3743 11.3743 12.3018 12.3018 12.5672 12.5672 12.7124 12.7124 12.9591 12.9591 13.8722 13.8722 14.2763 14.2763 15.0046 15.0046 15.2816 15.2816 15.4738 15.4738 15.8208 15.8208 16.1592 16.1592 16.2811 16.2812 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 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 k = 0.1250 0.2684-0.2500 ( 6960 PWs) bands (ev): -42.2791 -42.2791 -42.2791 -42.2791 -42.2294 -42.2294 -42.2294 -42.2294 -19.0334 -19.0334 -19.0328 -19.0328 -18.9442 -18.9442 -18.9440 -18.9440 -18.4402 -18.4402 -18.4265 -18.4265 -18.3383 -18.3383 -18.3222 -18.3222 -18.2513 -18.2513 -18.2463 -18.2463 -18.1432 -18.1432 -18.1355 -18.1355 4.2614 4.2614 4.2620 4.2620 8.2569 8.2569 8.2586 8.2586 10.9793 10.9793 10.9795 10.9795 11.6190 11.6190 11.6202 11.6202 12.1969 12.1969 12.1985 12.1985 12.7280 12.7280 12.7297 12.7297 14.3994 14.3994 14.4015 14.4015 14.8038 14.8038 14.8052 14.8052 15.5022 15.5022 15.5103 15.5103 16.2820 16.2823 16.2836 16.2842 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 0.0000 0.0000 0.0000 0.0000 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 ( 6952 PWs) bands (ev): -42.3001 -42.3001 -42.2566 -42.2566 -42.2245 -42.2245 -42.2026 -42.2026 -19.0688 -19.0688 -19.0524 -19.0524 -19.0023 -19.0023 -18.8644 -18.8644 -18.4757 -18.4757 -18.4525 -18.4525 -18.3830 -18.3830 -18.3403 -18.3403 -18.3152 -18.3152 -18.2175 -18.2175 -18.1900 -18.1900 -18.1440 -18.1440 3.8507 3.8507 5.2078 5.2078 8.9050 8.9050 9.2464 9.2464 9.9526 9.9526 10.0536 10.0536 10.9495 10.9495 11.7850 11.7850 11.8810 11.8810 12.2597 12.2597 12.3580 12.3580 13.3235 13.3235 13.7515 13.7515 13.8277 13.8277 13.9054 13.9054 14.0107 14.0107 15.9731 15.9731 16.2170 16.2170 16.4702 16.4702 16.6710 16.6710 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 0.9909 0.9909 0.0453 0.0453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1250 ( 6956 PWs) bands (ev): -42.2952 -42.2952 -42.2660 -42.2660 -42.2183 -42.2183 -42.2043 -42.2043 -19.0701 -19.0701 -19.0621 -19.0621 -18.9741 -18.9741 -18.8805 -18.8805 -18.4827 -18.4827 -18.4574 -18.4574 -18.3699 -18.3699 -18.3301 -18.3301 -18.3148 -18.3148 -18.2316 -18.2316 -18.1854 -18.1854 -18.1479 -18.1479 4.0191 4.0191 4.9667 4.9667 9.0142 9.0142 9.2368 9.2368 10.0074 10.0074 10.0341 10.0341 10.7946 10.7946 11.4921 11.4921 12.1692 12.1692 12.4017 12.4017 12.5429 12.5429 13.1853 13.1853 13.5056 13.5056 13.7927 13.7927 13.9806 13.9806 14.0122 14.0122 16.0002 16.0002 16.3247 16.3247 16.5028 16.5028 16.8574 16.8576 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 0.3020 0.3020 0.0406 0.0406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2500 ( 6948 PWs) bands (ev): -42.2823 -42.2823 -42.2823 -42.2823 -42.2097 -42.2097 -42.2097 -42.2097 -19.0701 -19.0701 -19.0693 -19.0693 -18.9242 -18.9242 -18.9222 -18.9222 -18.4935 -18.4935 -18.4521 -18.4521 -18.3677 -18.3677 -18.3307 -18.3307 -18.2867 -18.2867 -18.2575 -18.2575 -18.1803 -18.1803 -18.1527 -18.1527 4.4581 4.4581 4.4599 4.4599 9.1689 9.1689 9.1726 9.1726 10.0178 10.0178 10.0244 10.0244 10.9975 10.9975 10.9981 10.9981 12.4776 12.4776 12.4796 12.4796 12.8026 12.8026 12.8110 12.8110 13.6468 13.6468 13.6471 13.6471 13.9290 13.9290 13.9323 13.9323 16.3678 16.3678 16.3751 16.3751 16.6974 16.6974 16.7041 16.7041 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 0.9505 0.9505 0.9377 0.9377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1342-0.0000 ( 6956 PWs) bands (ev): -42.2931 -42.2931 -42.2513 -42.2513 -42.2321 -42.2321 -42.2074 -42.2074 -19.0667 -19.0667 -19.0409 -19.0409 -19.0110 -19.0110 -18.8887 -18.8887 -18.4812 -18.4812 -18.4506 -18.4506 -18.3791 -18.3791 -18.3298 -18.3298 -18.2914 -18.2914 -18.2475 -18.2475 -18.1852 -18.1852 -18.1364 -18.1364 4.0283 4.0283 5.1569 5.1569 9.0922 9.0922 9.2513 9.2513 9.8760 9.8760 9.9030 9.9030 10.4721 10.4721 11.5755 11.5755 12.3740 12.3740 12.3797 12.3797 12.4527 12.4527 13.3151 13.3151 13.5499 13.5499 13.6257 13.6257 14.2695 14.2695 14.4576 14.4576 15.5927 15.5927 16.1919 16.1919 16.3621 16.3622 16.4448 16.4448 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 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 0.1342 0.1250 ( 6957 PWs) bands (ev): -42.2887 -42.2887 -42.2614 -42.2614 -42.2245 -42.2245 -42.2093 -42.2093 -19.0667 -19.0667 -19.0520 -19.0520 -18.9847 -18.9847 -18.9027 -18.9027 -18.4822 -18.4822 -18.4539 -18.4539 -18.3693 -18.3693 -18.3326 -18.3326 -18.2909 -18.2909 -18.2506 -18.2506 -18.1807 -18.1807 -18.1425 -18.1425 4.1792 4.1792 4.9758 4.9758 9.1294 9.1294 9.2070 9.2070 9.5307 9.5307 10.1201 10.1201 10.6034 10.6034 11.6545 11.6545 12.3039 12.3039 12.4478 12.4478 12.6120 12.6120 13.1608 13.1608 13.5006 13.5006 13.7410 13.7410 14.1569 14.1569 14.2675 14.2675 15.7038 15.7038 16.2187 16.2187 16.2923 16.2923 16.6735 16.6735 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 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 0.1342-0.2500 ( 6936 PWs) bands (ev): -42.2768 -42.2768 -42.2768 -42.2768 -42.2151 -42.2151 -42.2151 -42.2151 -19.0631 -19.0631 -19.0620 -19.0620 -18.9403 -18.9403 -18.9395 -18.9395 -18.4844 -18.4844 -18.4542 -18.4542 -18.3601 -18.3601 -18.3388 -18.3388 -18.2861 -18.2861 -18.2559 -18.2559 -18.1739 -18.1739 -18.1509 -18.1509 4.5615 4.5615 4.5631 4.5631 9.1458 9.1458 9.1547 9.1547 9.6793 9.6793 9.6815 9.6815 11.2951 11.2951 11.2958 11.2958 12.4423 12.4423 12.4481 12.4481 12.8258 12.8258 12.8348 12.8348 13.7214 13.7214 13.7216 13.7216 14.0226 14.0226 14.0251 14.0251 15.9886 15.9886 15.9932 15.9932 16.4856 16.4856 16.4872 16.4872 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 0.0194 0.0194 0.0161 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2684-0.0000 ( 6969 PWs) bands (ev): -42.2747 -42.2747 -42.2515 -42.2515 -42.2373 -42.2373 -42.2205 -42.2205 -19.0565 -19.0565 -19.0342 -19.0342 -19.0018 -19.0018 -18.9452 -18.9452 -18.4875 -18.4875 -18.4560 -18.4560 -18.3530 -18.3530 -18.3277 -18.3277 -18.2744 -18.2744 -18.2541 -18.2541 -18.1770 -18.1770 -18.1447 -18.1447 4.4709 4.4709 4.9236 4.9236 9.1531 9.1531 9.1681 9.1681 9.7915 9.7915 9.9291 9.9291 10.3682 10.3682 11.1359 11.1359 12.3373 12.3373 12.5972 12.5972 12.8865 12.8865 13.3298 13.3298 13.4078 13.4078 13.4624 13.4624 14.7122 14.7122 14.8687 14.8687 15.1324 15.1324 15.6978 15.6978 16.5675 16.5677 16.6858 16.6858 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 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 0.2684 0.1250 ( 6962 PWs) bands (ev): -42.2720 -42.2720 -42.2565 -42.2565 -42.2332 -42.2332 -42.2222 -42.2222 -19.0526 -19.0526 -19.0347 -19.0347 -18.9955 -18.9955 -18.9536 -18.9536 -18.4804 -18.4804 -18.4548 -18.4548 -18.3597 -18.3597 -18.3407 -18.3407 -18.2663 -18.2663 -18.2502 -18.2502 -18.1742 -18.1742 -18.1497 -18.1497 4.5591 4.5591 4.8858 4.8858 8.9296 8.9296 9.0078 9.0078 9.6368 9.6368 9.8050 9.8050 10.9602 10.9602 11.5200 11.5200 12.3137 12.3137 12.4769 12.4769 12.8225 12.8225 13.0144 13.0144 13.4956 13.4956 13.6384 13.6384 14.4722 14.4722 14.7993 14.7993 15.1978 15.1978 15.8537 15.8537 16.3505 16.3505 16.5859 16.5860 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 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 0.2684-0.2500 ( 6956 PWs) bands (ev): -42.2650 -42.2650 -42.2650 -42.2650 -42.2270 -42.2270 -42.2270 -42.2270 -19.0432 -19.0432 -19.0422 -19.0422 -18.9752 -18.9752 -18.9746 -18.9746 -18.4681 -18.4681 -18.4581 -18.4581 -18.3618 -18.3618 -18.3571 -18.3571 -18.2611 -18.2611 -18.2451 -18.2451 -18.1687 -18.1687 -18.1574 -18.1574 4.7476 4.7476 4.7484 4.7484 8.7879 8.7879 8.7923 8.7923 9.6776 9.6776 9.6798 9.6798 11.7009 11.7009 11.7034 11.7034 12.2450 12.2450 12.2501 12.2501 12.7662 12.7662 12.7699 12.7699 13.7455 13.7455 13.7458 13.7458 14.2945 14.2945 14.2960 14.2960 15.7193 15.7193 15.7234 15.7234 16.4900 16.4901 16.4949 16.4949 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 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 ( 6982 PWs) bands (ev): -42.2696 -42.2696 -42.2411 -42.2411 -42.2237 -42.2237 -42.2168 -42.2168 -19.0579 -19.0579 -19.0416 -19.0416 -19.0287 -19.0287 -18.9333 -18.9333 -18.4814 -18.4814 -18.4298 -18.4298 -18.3922 -18.3922 -18.3578 -18.3578 -18.3175 -18.3175 -18.2730 -18.2730 -18.2511 -18.2511 -18.1994 -18.1994 4.8516 4.8516 5.8557 5.8557 7.7080 7.7080 7.8743 7.8743 10.5337 10.5337 10.6391 10.6391 11.3056 11.3056 11.6891 11.6891 11.8237 11.8237 12.1022 12.1022 12.5492 12.5492 12.6279 12.6279 12.9217 12.9217 13.5268 13.5268 13.5319 13.5319 13.7097 13.7097 16.5884 16.5884 16.8519 16.8519 17.0519 17.0520 17.1595 17.1597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1250 ( 6965 PWs) bands (ev): -42.2662 -42.2662 -42.2469 -42.2469 -42.2210 -42.2210 -42.2170 -42.2170 -19.0586 -19.0586 -19.0454 -19.0454 -19.0107 -19.0107 -18.9451 -18.9451 -18.4771 -18.4771 -18.4454 -18.4454 -18.3826 -18.3826 -18.3482 -18.3482 -18.3304 -18.3304 -18.2768 -18.2768 -18.2388 -18.2388 -18.2047 -18.2047 4.9820 4.9820 5.6870 5.6870 7.7453 7.7453 7.8702 7.8702 10.5591 10.5591 10.6237 10.6237 11.2746 11.2746 11.6859 11.6859 11.8397 11.8397 12.1217 12.1217 12.5522 12.5522 12.5760 12.5760 12.9962 12.9962 13.4437 13.4437 13.5130 13.5130 13.6218 13.6218 16.6701 16.6701 16.8515 16.8515 17.1837 17.1842 17.2218 17.2222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2500 ( 6962 PWs) bands (ev): -42.2574 -42.2574 -42.2574 -42.2574 -42.2181 -42.2181 -42.2181 -42.2181 -19.0538 -19.0538 -19.0530 -19.0530 -18.9764 -18.9764 -18.9749 -18.9749 -18.4761 -18.4761 -18.4501 -18.4501 -18.3720 -18.3720 -18.3674 -18.3674 -18.3175 -18.3175 -18.2826 -18.2826 -18.2281 -18.2281 -18.2122 -18.2122 5.3154 5.3154 5.3170 5.3170 7.8227 7.8227 7.8239 7.8239 10.5873 10.5873 10.5943 10.5943 11.4228 11.4228 11.4243 11.4243 12.0418 12.0418 12.0504 12.0504 12.5270 12.5270 12.5272 12.5272 13.2242 13.2242 13.2308 13.2308 13.5113 13.5113 13.5172 13.5172 16.8775 16.8775 16.8803 16.8803 17.2168 17.2169 17.2222 17.2223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1342-0.0000 ( 6958 PWs) bands (ev): -42.2656 -42.2656 -42.2384 -42.2384 -42.2290 -42.2290 -42.2181 -42.2181 -19.0566 -19.0566 -19.0492 -19.0492 -19.0339 -19.0339 -18.9556 -18.9556 -18.5035 -18.5035 -18.4392 -18.4392 -18.3798 -18.3798 -18.3424 -18.3424 -18.3111 -18.3111 -18.2996 -18.2996 -18.2213 -18.2213 -18.1712 -18.1712 4.9857 4.9857 5.8257 5.8257 7.7912 7.7912 7.9646 7.9646 10.2930 10.2930 10.4431 10.4431 10.8913 10.8913 11.7811 11.7811 11.8701 11.8701 12.3875 12.3875 12.5422 12.5422 12.8057 12.8057 13.1872 13.1872 13.5291 13.5291 13.7914 13.7914 13.9142 13.9142 15.7456 15.7456 16.4830 16.4830 16.7977 16.7977 17.0755 17.0756 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 0.9828 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1342 0.1250 ( 6959 PWs) bands (ev): -42.2625 -42.2625 -42.2446 -42.2446 -42.2252 -42.2252 -42.2187 -42.2187 -19.0591 -19.0591 -19.0510 -19.0510 -19.0191 -19.0191 -18.9652 -18.9652 -18.4945 -18.4945 -18.4486 -18.4486 -18.3804 -18.3804 -18.3563 -18.3563 -18.3090 -18.3090 -18.2807 -18.2807 -18.2187 -18.2187 -18.1810 -18.1810 5.1031 5.1031 5.6985 5.6985 7.8010 7.8010 7.9371 7.9371 10.1832 10.1832 10.5470 10.5470 11.0290 11.0290 11.7809 11.7809 11.9127 11.9127 12.3247 12.3247 12.5596 12.5596 12.6940 12.6940 13.1943 13.1943 13.4616 13.4616 13.6617 13.6617 13.7670 13.7670 15.9528 15.9528 16.6798 16.6799 16.8968 16.8968 17.0862 17.0863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1342-0.2500 ( 6960 PWs) bands (ev): -42.2545 -42.2545 -42.2545 -42.2545 -42.2210 -42.2210 -42.2210 -42.2210 -19.0573 -19.0573 -19.0556 -19.0556 -18.9905 -18.9905 -18.9901 -18.9901 -18.4759 -18.4759 -18.4668 -18.4668 -18.3825 -18.3825 -18.3667 -18.3667 -18.3045 -18.3045 -18.2653 -18.2653 -18.2121 -18.2121 -18.1966 -18.1966 5.3946 5.3946 5.3961 5.3961 7.8593 7.8593 7.8607 7.8607 10.3084 10.3084 10.3135 10.3135 11.5254 11.5254 11.5278 11.5278 12.0785 12.0785 12.0863 12.0863 12.6129 12.6129 12.6158 12.6158 13.3115 13.3115 13.3153 13.3153 13.5525 13.5525 13.5555 13.5555 16.4838 16.4838 16.4843 16.4843 17.0708 17.0708 17.0756 17.0757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2684-0.0000 ( 6969 PWs) bands (ev): -42.2548 -42.2548 -42.2411 -42.2411 -42.2315 -42.2315 -42.2235 -42.2235 -19.0590 -19.0590 -19.0539 -19.0539 -19.0345 -19.0345 -19.0013 -19.0013 -18.5097 -18.5097 -18.4747 -18.4747 -18.3747 -18.3747 -18.3447 -18.3447 -18.3086 -18.3086 -18.2703 -18.2703 -18.1770 -18.1770 -18.1547 -18.1547 5.3204 5.3204 5.6601 5.6601 7.9726 7.9726 8.0640 8.0640 9.9609 9.9609 10.1635 10.1635 10.7508 10.7508 11.3103 11.3103 12.2506 12.2506 12.4912 12.4912 12.7337 12.7337 12.8636 12.8636 13.6626 13.6626 13.9711 13.9711 14.1489 14.1489 14.4820 14.4820 14.7935 14.7935 15.4759 15.4759 15.9973 15.9973 16.4423 16.4423 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 0.4659 0.4659 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 0.2684 0.1250 ( 6963 PWs) bands (ev): -42.2528 -42.2528 -42.2431 -42.2431 -42.2303 -42.2303 -42.2246 -42.2246 -19.0596 -19.0596 -19.0535 -19.0535 -19.0302 -19.0302 -19.0061 -19.0061 -18.4980 -18.4980 -18.4693 -18.4693 -18.3902 -18.3902 -18.3728 -18.3728 -18.2777 -18.2777 -18.2543 -18.2543 -18.1853 -18.1853 -18.1663 -18.1663 5.3899 5.3899 5.6354 5.6354 7.9204 7.9204 7.9957 7.9957 9.9265 9.9265 10.1233 10.1233 11.0743 11.0743 11.5177 11.5177 12.1514 12.1514 12.4034 12.4034 12.7093 12.7093 12.7621 12.7621 13.4607 13.4607 13.5571 13.5571 13.9776 13.9776 14.2140 14.2140 15.2424 15.2424 15.8254 15.8254 16.4612 16.4612 16.7249 16.7250 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 0.3497 0.3497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2684-0.2500 ( 6964 PWs) bands (ev): -42.2480 -42.2480 -42.2480 -42.2480 -42.2274 -42.2274 -42.2274 -42.2274 -19.0577 -19.0577 -19.0557 -19.0557 -19.0192 -19.0192 -19.0174 -19.0174 -18.4737 -18.4737 -18.4721 -18.4721 -18.4047 -18.4047 -18.3953 -18.3953 -18.2525 -18.2525 -18.2348 -18.2348 -18.1952 -18.1952 -18.1851 -18.1851 5.5353 5.5353 5.5360 5.5360 7.8966 7.8966 7.8975 7.8975 10.0047 10.0047 10.0062 10.0062 11.6713 11.6713 11.6717 11.6717 12.0136 12.0136 12.0151 12.0151 12.7329 12.7329 12.7348 12.7348 13.3445 13.3445 13.3447 13.3447 13.7823 13.7823 13.7825 13.7825 16.0941 16.0941 16.0949 16.0949 16.7652 16.7652 16.7656 16.7657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 7036 PWs) bands (ev): -42.2398 -42.2398 -42.2398 -42.2398 -42.2289 -42.2289 -42.2289 -42.2289 -19.0526 -19.0526 -19.0526 -19.0526 -18.9983 -18.9983 -18.9983 -18.9983 -18.4538 -18.4538 -18.4538 -18.4538 -18.3761 -18.3761 -18.3761 -18.3761 -18.2982 -18.2982 -18.2982 -18.2982 -18.2555 -18.2555 -18.2555 -18.2555 6.1600 6.1600 6.1600 6.1600 6.7602 6.7602 6.7602 6.7602 11.1057 11.1057 11.1057 11.1057 11.4784 11.4784 11.4784 11.4784 12.0119 12.0119 12.0119 12.0119 12.0834 12.0834 12.0834 12.0834 13.1087 13.1087 13.1087 13.1087 13.6080 13.6080 13.6080 13.6080 16.9543 16.9543 16.9543 16.9543 17.2547 17.2547 17.2547 17.2547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1250 ( 6952 PWs) bands (ev): -42.2382 -42.2382 -42.2382 -42.2382 -42.2305 -42.2305 -42.2305 -42.2305 -19.0442 -19.0442 -19.0442 -19.0442 -19.0058 -19.0058 -19.0058 -19.0058 -18.4463 -18.4463 -18.4463 -18.4463 -18.3938 -18.3938 -18.3938 -18.3938 -18.2863 -18.2863 -18.2863 -18.2863 -18.2583 -18.2583 -18.2583 -18.2583 6.2447 6.2447 6.2447 6.2447 6.6694 6.6694 6.6694 6.6694 11.1699 11.1699 11.1699 11.1699 11.4507 11.4507 11.4507 11.4507 12.0152 12.0152 12.0152 12.0152 12.0525 12.0525 12.0525 12.0525 13.1240 13.1240 13.1240 13.1240 13.4801 13.4801 13.4801 13.4801 17.0190 17.0190 17.0190 17.0190 17.2832 17.2832 17.2832 17.2832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2500 ( 6976 PWs) bands (ev): -42.2344 -42.2344 -42.2344 -42.2344 -42.2344 -42.2344 -42.2344 -42.2344 -19.0251 -19.0251 -19.0251 -19.0251 -19.0240 -19.0240 -19.0240 -19.0240 -18.4284 -18.4284 -18.4284 -18.4284 -18.4197 -18.4197 -18.4197 -18.4197 -18.2726 -18.2726 -18.2726 -18.2726 -18.2649 -18.2649 -18.2649 -18.2649 6.4537 6.4537 6.4537 6.4537 6.4543 6.4543 6.4543 6.4543 11.3261 11.3261 11.3261 11.3261 11.3300 11.3300 11.3300 11.3300 12.0158 12.0158 12.0158 12.0158 12.0217 12.0217 12.0217 12.0217 13.2451 13.2451 13.2451 13.2451 13.2535 13.2535 13.2535 13.2535 17.2112 17.2112 17.2112 17.2112 17.2116 17.2116 17.2116 17.2116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1342 0.0000 ( 6980 PWs) bands (ev): -42.2397 -42.2397 -42.2397 -42.2397 -42.2289 -42.2289 -42.2289 -42.2289 -19.0667 -19.0667 -19.0449 -19.0449 -19.0158 -19.0158 -19.0141 -19.0141 -18.5053 -18.5053 -18.4266 -18.4266 -18.3785 -18.3785 -18.3714 -18.3714 -18.3206 -18.3206 -18.2981 -18.2981 -18.2346 -18.2346 -18.1913 -18.1913 6.1927 6.1927 6.1929 6.1929 6.8591 6.8591 6.8649 6.8649 10.6169 10.6169 10.6197 10.6197 11.4787 11.4787 11.4874 11.4874 12.1601 12.1601 12.1627 12.1627 12.2978 12.2978 12.3061 12.3061 13.5071 13.5071 13.5087 13.5087 13.6107 13.6107 13.6115 13.6115 16.1592 16.1592 16.1696 16.1696 16.9458 16.9458 16.9598 16.9598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1342 0.1250 ( 6966 PWs) bands (ev): -42.2381 -42.2381 -42.2381 -42.2381 -42.2305 -42.2305 -42.2305 -42.2305 -19.0593 -19.0593 -19.0409 -19.0409 -19.0214 -19.0214 -19.0193 -19.0193 -18.4929 -18.4929 -18.4260 -18.4260 -18.4087 -18.4087 -18.3772 -18.3772 -18.3070 -18.3070 -18.2707 -18.2707 -18.2432 -18.2432 -18.2014 -18.2014 6.2817 6.2817 6.2822 6.2822 6.7518 6.7518 6.7565 6.7565 10.7718 10.7718 10.7749 10.7749 11.4583 11.4583 11.4630 11.4630 12.0475 12.0475 12.0507 12.0507 12.3135 12.3135 12.3211 12.3211 13.3811 13.3811 13.3813 13.3813 13.4854 13.4854 13.4867 13.4867 16.4117 16.4117 16.4194 16.4194 17.0599 17.0599 17.0710 17.0710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1342-0.2500 ( 6940 PWs) bands (ev): -42.2343 -42.2343 -42.2343 -42.2343 -42.2343 -42.2343 -42.2343 -42.2343 -19.0449 -19.0449 -19.0358 -19.0358 -19.0338 -19.0338 -19.0258 -19.0258 -18.4648 -18.4648 -18.4487 -18.4487 -18.4236 -18.4236 -18.3846 -18.3846 -18.2874 -18.2874 -18.2578 -18.2578 -18.2342 -18.2342 -18.2265 -18.2265 6.5058 6.5058 6.5077 6.5077 6.5094 6.5094 6.5122 6.5122 11.1478 11.1478 11.1506 11.1506 11.1532 11.1532 11.1600 11.1600 12.1590 12.1590 12.1625 12.1625 12.1668 12.1668 12.1722 12.1722 13.3113 13.3113 13.3123 13.3123 13.3150 13.3150 13.3173 13.3173 16.9261 16.9261 16.9267 16.9267 16.9278 16.9278 16.9293 16.9293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2684 0.0000 ( 6950 PWs) bands (ev): -42.2396 -42.2396 -42.2396 -42.2396 -42.2289 -42.2289 -42.2289 -42.2289 -19.0705 -19.0705 -19.0532 -19.0532 -19.0430 -19.0430 -19.0377 -19.0377 -18.5119 -18.5119 -18.4758 -18.4758 -18.3827 -18.3827 -18.3709 -18.3709 -18.3021 -18.3021 -18.2837 -18.2837 -18.1760 -18.1760 -18.1583 -18.1583 6.2651 6.2651 6.2653 6.2653 7.0095 7.0095 7.0136 7.0136 10.3080 10.3080 10.3080 10.3080 11.0432 11.0432 11.0472 11.0472 12.4520 12.4520 12.4643 12.4643 12.5989 12.5989 12.6152 12.6152 13.8692 13.8692 13.8717 13.8717 14.3767 14.3767 14.3901 14.3901 15.0641 15.0641 15.0859 15.0859 15.7771 15.7771 15.7885 15.7885 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 0.9994 0.9994 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 k =-0.5000 0.2684 0.1250 ( 6968 PWs) bands (ev): -42.2381 -42.2381 -42.2381 -42.2381 -42.2305 -42.2305 -42.2305 -42.2305 -19.0672 -19.0672 -19.0548 -19.0548 -19.0422 -19.0422 -19.0418 -19.0418 -18.4982 -18.4982 -18.4664 -18.4664 -18.4085 -18.4085 -18.3908 -18.3908 -18.2767 -18.2767 -18.2571 -18.2571 -18.1901 -18.1901 -18.1723 -18.1723 6.3572 6.3572 6.3575 6.3575 6.8802 6.8802 6.8834 6.8834 10.5054 10.5054 10.5060 10.5060 11.1163 11.1163 11.1194 11.1194 12.2863 12.2863 12.2900 12.2900 12.5219 12.5219 12.5312 12.5312 13.6508 13.6508 13.6523 13.6523 13.8387 13.8387 13.8408 13.8408 15.6835 15.6835 15.6905 15.6905 16.2723 16.2723 16.2784 16.2784 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 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 0.2684-0.2500 ( 6984 PWs) bands (ev): -42.2343 -42.2343 -42.2343 -42.2343 -42.2343 -42.2343 -42.2343 -42.2343 -19.0615 -19.0615 -19.0554 -19.0554 -19.0484 -19.0484 -19.0424 -19.0424 -18.4717 -18.4717 -18.4501 -18.4501 -18.4432 -18.4432 -18.4140 -18.4140 -18.2408 -18.2408 -18.2184 -18.2184 -18.2176 -18.2176 -18.2027 -18.2027 6.5972 6.5972 6.5986 6.5986 6.6039 6.6039 6.6057 6.6057 10.9377 10.9377 10.9396 10.9396 10.9498 10.9498 10.9524 10.9524 12.2839 12.2839 12.2899 12.2899 12.2950 12.2950 12.2981 12.2981 13.4784 13.4784 13.4793 13.4793 13.4799 13.4799 13.4805 13.4805 16.5061 16.5061 16.5065 16.5065 16.5066 16.5066 16.5067 16.5067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.9692 ev ! total energy = -487.25360657 Ry Harris-Foulkes estimate = -487.25360658 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -133.89140743 Ry hartree contribution = 92.36294096 Ry xc contribution = -69.28717991 Ry ewald contribution = -376.43773841 Ry smearing contrib. (-TS) = -0.00022177 Ry convergence has been achieved in 10 iterations Writing output data file TiB.save init_run : 2.12s CPU 2.46s WALL ( 1 calls) electrons : 112.60s CPU 116.26s WALL ( 1 calls) Called by init_run: wfcinit : 1.95s CPU 2.16s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 103.41s CPU 106.70s WALL ( 10 calls) sum_band : 8.70s CPU 8.81s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 0.44s CPU 0.44s WALL ( 11 calls) mix_rho : 0.04s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.37s WALL ( 945 calls) cegterg : 99.05s CPU 100.27s WALL ( 450 calls) Called by sum_band: sum_band:bec : 0.24s CPU 0.25s WALL ( 450 calls) addusdens : 0.04s CPU 0.04s WALL ( 10 calls) Called by *egterg: h_psi : 51.96s CPU 52.88s WALL ( 2874 calls) s_psi : 2.93s CPU 2.97s WALL ( 2874 calls) g_psi : 0.15s CPU 0.19s WALL ( 2379 calls) cdiaghg : 31.78s CPU 32.25s WALL ( 2829 calls) cegterg:over : 4.90s CPU 4.86s WALL ( 2379 calls) cegterg:upda : 4.88s CPU 4.80s WALL ( 2379 calls) cegterg:last : 1.46s CPU 1.41s WALL ( 498 calls) cdiaghg:chol : 1.85s CPU 1.88s WALL ( 2829 calls) cdiaghg:inve : 1.37s CPU 1.33s WALL ( 2829 calls) cdiaghg:para : 2.20s CPU 2.31s WALL ( 5658 calls) Called by h_psi: h_psi:vloc : 42.08s CPU 42.83s WALL ( 2874 calls) h_psi:vnl : 9.62s CPU 9.83s WALL ( 2874 calls) add_vuspsi : 5.00s CPU 5.17s WALL ( 2874 calls) General routines calbec : 5.94s CPU 6.01s WALL ( 3324 calls) fft : 0.06s CPU 0.07s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 46.28s CPU 46.86s WALL ( 491544 calls) interpolate : 0.04s CPU 0.04s WALL ( 84 calls) Parallel routines fft_scatter : 17.80s CPU 18.50s WALL ( 491953 calls) PWSCF : 1m58.91s CPU 2m 5.66s WALL This run was terminated on: 16: 7: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=