Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:22:58 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 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 250 93 27 11021 2482 391 Max 252 94 28 11022 2522 395 Sum 9023 3365 973 396767 90053 14157 bravais-lattice index = 14 lattice parameter (alat) = 11.6272 a.u. unit-cell volume = 914.1136 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 11.627191 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.639153 celldm(5)= -0.631101 celldm(6)= 0.270254 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.270254 0.962789 0.000000 ) a(3) = ( -0.631101 -0.486707 0.604011 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.280699 0.818666 ) b(2) = ( 0.000000 1.038649 0.836935 ) b(3) = ( 0.000000 0.000000 1.655600 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Be 4.00 9.01220 Be( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 76 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2759333), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.5518667), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.8278000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2077298 0.1673869), wk = 0.0133333 k( 6) = ( 0.0000000 0.2077298 0.4433203), wk = 0.0133333 k( 7) = ( 0.0000000 0.2077298 0.7192536), wk = 0.0133333 k( 8) = ( 0.0000000 0.2077298 -0.6604131), wk = 0.0133333 k( 9) = ( 0.0000000 0.2077298 -0.3844798), wk = 0.0133333 k( 10) = ( 0.0000000 0.2077298 -0.1085464), wk = 0.0133333 k( 11) = ( 0.0000000 0.4154596 0.3347738), wk = 0.0133333 k( 12) = ( 0.0000000 0.4154596 0.6107072), wk = 0.0133333 k( 13) = ( 0.0000000 0.4154596 0.8866405), wk = 0.0133333 k( 14) = ( 0.0000000 0.4154596 -0.4930262), wk = 0.0133333 k( 15) = ( 0.0000000 0.4154596 -0.2170929), wk = 0.0133333 k( 16) = ( 0.0000000 0.4154596 0.0588405), wk = 0.0133333 k( 17) = ( 0.2000000 -0.0561397 0.1637331), wk = 0.0133333 k( 18) = ( 0.2000000 -0.0561397 0.4396665), wk = 0.0133333 k( 19) = ( 0.2000000 -0.0561397 0.7155998), wk = 0.0133333 k( 20) = ( 0.2000000 -0.0561397 -0.6640669), wk = 0.0133333 k( 21) = ( 0.2000000 -0.0561397 -0.3881336), wk = 0.0133333 k( 22) = ( 0.2000000 -0.0561397 -0.1122002), wk = 0.0133333 k( 23) = ( 0.2000000 0.1515901 0.3311200), wk = 0.0133333 k( 24) = ( 0.2000000 0.1515901 0.6070534), wk = 0.0133333 k( 25) = ( 0.2000000 0.1515901 0.8829867), wk = 0.0133333 k( 26) = ( 0.2000000 0.1515901 -0.4966800), wk = 0.0133333 k( 27) = ( 0.2000000 0.1515901 -0.2207467), wk = 0.0133333 k( 28) = ( 0.2000000 0.1515901 0.0551867), wk = 0.0133333 k( 29) = ( 0.2000000 0.3593199 0.4985069), wk = 0.0133333 k( 30) = ( 0.2000000 0.3593199 0.7744403), wk = 0.0133333 k( 31) = ( 0.2000000 0.3593199 1.0503736), wk = 0.0133333 k( 32) = ( 0.2000000 0.3593199 -0.3292931), wk = 0.0133333 k( 33) = ( 0.2000000 0.3593199 -0.0533598), wk = 0.0133333 k( 34) = ( 0.2000000 0.3593199 0.2225736), wk = 0.0133333 k( 35) = ( 0.2000000 -0.4715993 -0.1710407), wk = 0.0133333 k( 36) = ( 0.2000000 -0.4715993 0.1048926), wk = 0.0133333 k( 37) = ( 0.2000000 -0.4715993 0.3808260), wk = 0.0133333 k( 38) = ( 0.2000000 -0.4715993 -0.9988408), wk = 0.0133333 k( 39) = ( 0.2000000 -0.4715993 -0.7229074), wk = 0.0133333 k( 40) = ( 0.2000000 -0.4715993 -0.4469741), wk = 0.0133333 k( 41) = ( 0.2000000 -0.2638695 -0.0036538), wk = 0.0133333 k( 42) = ( 0.2000000 -0.2638695 0.2722795), wk = 0.0133333 k( 43) = ( 0.2000000 -0.2638695 0.5482129), wk = 0.0133333 k( 44) = ( 0.2000000 -0.2638695 -0.8314538), wk = 0.0133333 k( 45) = ( 0.2000000 -0.2638695 -0.5555205), wk = 0.0133333 k( 46) = ( 0.2000000 -0.2638695 -0.2795872), wk = 0.0133333 k( 47) = ( 0.4000000 -0.1122794 0.3274662), wk = 0.0133333 k( 48) = ( 0.4000000 -0.1122794 0.6033996), wk = 0.0133333 k( 49) = ( 0.4000000 -0.1122794 0.8793329), wk = 0.0133333 k( 50) = ( 0.4000000 -0.1122794 -0.5003338), wk = 0.0133333 k( 51) = ( 0.4000000 -0.1122794 -0.2244005), wk = 0.0133333 k( 52) = ( 0.4000000 -0.1122794 0.0515329), wk = 0.0133333 k( 53) = ( 0.4000000 0.0954504 0.4948531), wk = 0.0133333 k( 54) = ( 0.4000000 0.0954504 0.7707865), wk = 0.0133333 k( 55) = ( 0.4000000 0.0954504 1.0467198), wk = 0.0133333 k( 56) = ( 0.4000000 0.0954504 -0.3329469), wk = 0.0133333 k( 57) = ( 0.4000000 0.0954504 -0.0570136), wk = 0.0133333 k( 58) = ( 0.4000000 0.0954504 0.2189198), wk = 0.0133333 k( 59) = ( 0.4000000 0.3031802 0.6622400), wk = 0.0133333 k( 60) = ( 0.4000000 0.3031802 0.9381734), wk = 0.0133333 k( 61) = ( 0.4000000 0.3031802 1.2141067), wk = 0.0133333 k( 62) = ( 0.4000000 0.3031802 -0.1655600), wk = 0.0133333 k( 63) = ( 0.4000000 0.3031802 0.1103733), wk = 0.0133333 k( 64) = ( 0.4000000 0.3031802 0.3863067), wk = 0.0133333 k( 65) = ( 0.4000000 -0.5277390 -0.0073076), wk = 0.0133333 k( 66) = ( 0.4000000 -0.5277390 0.2686257), wk = 0.0133333 k( 67) = ( 0.4000000 -0.5277390 0.5445591), wk = 0.0133333 k( 68) = ( 0.4000000 -0.5277390 -0.8351076), wk = 0.0133333 k( 69) = ( 0.4000000 -0.5277390 -0.5591743), wk = 0.0133333 k( 70) = ( 0.4000000 -0.5277390 -0.2832410), wk = 0.0133333 k( 71) = ( 0.4000000 -0.3200092 0.1600793), wk = 0.0133333 k( 72) = ( 0.4000000 -0.3200092 0.4360127), wk = 0.0133333 k( 73) = ( 0.4000000 -0.3200092 0.7119460), wk = 0.0133333 k( 74) = ( 0.4000000 -0.3200092 -0.6677207), wk = 0.0133333 k( 75) = ( 0.4000000 -0.3200092 -0.3917874), wk = 0.0133333 k( 76) = ( 0.4000000 -0.3200092 -0.1158540), wk = 0.0133333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0133333 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0133333 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0133333 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0133333 k( 9) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0133333 k( 10) = ( 0.0000000 0.2000000 -0.1666667), wk = 0.0133333 k( 11) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0133333 k( 12) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0133333 k( 13) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0133333 k( 14) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0133333 k( 15) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0133333 k( 16) = ( 0.0000000 0.4000000 -0.1666667), wk = 0.0133333 k( 17) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0133333 k( 18) = ( 0.2000000 -0.0000000 0.1666667), wk = 0.0133333 k( 19) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0133333 k( 20) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0133333 k( 21) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0133333 k( 22) = ( 0.2000000 -0.0000000 -0.1666667), wk = 0.0133333 k( 23) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0133333 k( 24) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0133333 k( 25) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0133333 k( 26) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0133333 k( 27) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0133333 k( 28) = ( 0.2000000 0.2000000 -0.1666667), wk = 0.0133333 k( 29) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0133333 k( 30) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0133333 k( 31) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0133333 k( 32) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0133333 k( 33) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0133333 k( 34) = ( 0.2000000 0.4000000 -0.1666667), wk = 0.0133333 k( 35) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0133333 k( 36) = ( 0.2000000 -0.4000000 0.1666667), wk = 0.0133333 k( 37) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0133333 k( 38) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 39) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0133333 k( 40) = ( 0.2000000 -0.4000000 -0.1666667), wk = 0.0133333 k( 41) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0133333 k( 42) = ( 0.2000000 -0.2000000 0.1666667), wk = 0.0133333 k( 43) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0133333 k( 44) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 45) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0133333 k( 46) = ( 0.2000000 -0.2000000 -0.1666667), wk = 0.0133333 k( 47) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0133333 k( 48) = ( 0.4000000 -0.0000000 0.1666667), wk = 0.0133333 k( 49) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0133333 k( 50) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0133333 k( 51) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0133333 k( 52) = ( 0.4000000 -0.0000000 -0.1666667), wk = 0.0133333 k( 53) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0133333 k( 54) = ( 0.4000000 0.2000000 0.1666667), wk = 0.0133333 k( 55) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0133333 k( 56) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0133333 k( 57) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0133333 k( 58) = ( 0.4000000 0.2000000 -0.1666667), wk = 0.0133333 k( 59) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0133333 k( 60) = ( 0.4000000 0.4000000 0.1666667), wk = 0.0133333 k( 61) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0133333 k( 62) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0133333 k( 63) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0133333 k( 64) = ( 0.4000000 0.4000000 -0.1666667), wk = 0.0133333 k( 65) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0133333 k( 66) = ( 0.4000000 -0.4000000 0.1666667), wk = 0.0133333 k( 67) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0133333 k( 68) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 69) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0133333 k( 70) = ( 0.4000000 -0.4000000 -0.1666667), wk = 0.0133333 k( 71) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0133333 k( 72) = ( 0.4000000 -0.2000000 0.1666667), wk = 0.0133333 k( 73) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0133333 k( 74) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 75) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0133333 k( 76) = ( 0.4000000 -0.2000000 -0.1666667), wk = 0.0133333 Dense grid: 396767 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 90053 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 644, 44) NL pseudopotentials 0.81 Mb ( 322, 164) Each V/rho on FFT grid 0.88 Mb ( 57600) Each G-vector array 0.08 Mb ( 11022) G-vector shells 0.08 Mb ( 10210) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.73 Mb ( 644, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.22 Mb ( 164, 2, 44) Arrays for rho mixing 7.03 Mb ( 57600, 8) Initial potential from superposition of free atoms starting charge 35.99966, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 83.0 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 6.0 total cpu time spent up to now is 56.1 secs total energy = -197.90951858 Ry Harris-Foulkes estimate = -197.96196312 Ry estimated scf accuracy < 0.10683323 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-04, avg # of iterations = 2.5 total cpu time spent up to now is 78.5 secs total energy = -197.93059883 Ry Harris-Foulkes estimate = -197.94080770 Ry estimated scf accuracy < 0.01911437 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-05, avg # of iterations = 3.6 total cpu time spent up to now is 101.6 secs total energy = -197.93547935 Ry Harris-Foulkes estimate = -197.93596269 Ry estimated scf accuracy < 0.00168804 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-06, avg # of iterations = 5.1 total cpu time spent up to now is 126.5 secs total energy = -197.93590854 Ry Harris-Foulkes estimate = -197.93594821 Ry estimated scf accuracy < 0.00019119 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-07, avg # of iterations = 2.4 total cpu time spent up to now is 148.3 secs total energy = -197.93594589 Ry Harris-Foulkes estimate = -197.93594501 Ry estimated scf accuracy < 0.00000231 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-09, avg # of iterations = 3.9 total cpu time spent up to now is 175.5 secs total energy = -197.93594794 Ry Harris-Foulkes estimate = -197.93594819 Ry estimated scf accuracy < 0.00000058 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-09, avg # of iterations = 2.0 total cpu time spent up to now is 194.9 secs total energy = -197.93594798 Ry Harris-Foulkes estimate = -197.93594801 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 3.0 total cpu time spent up to now is 217.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11223 PWs) bands (ev): -98.1742 -98.1742 -98.1730 -98.1730 -13.9115 -13.9115 -13.0234 -13.0234 -12.7652 -12.7652 -12.7286 -12.7286 -3.4283 -3.4283 -3.2093 -3.2093 -3.0468 -3.0468 -2.1003 -2.1003 -1.8140 -1.8140 -1.5028 -1.5028 -1.3677 -1.3677 -1.1726 -1.1726 -0.2999 -0.2999 0.0236 0.0236 0.0607 0.0607 0.1409 0.1409 6.9332 6.9332 6.9490 6.9490 8.5043 8.5043 8.7289 8.7289 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 k = 0.0000 0.0000 0.2759 ( 11245 PWs) bands (ev): -98.1741 -98.1741 -98.1731 -98.1731 -13.8333 -13.8333 -13.0777 -13.0777 -12.7953 -12.7953 -12.7409 -12.7409 -3.4297 -3.4297 -3.3873 -3.3873 -2.6779 -2.6779 -2.3381 -2.3381 -2.1382 -2.1382 -1.2229 -1.2229 -1.1721 -1.1721 -0.8269 -0.8269 -0.6085 -0.6085 -0.0662 -0.0662 -0.0136 -0.0136 0.0880 0.0880 7.3600 7.3600 7.5243 7.5243 8.5178 8.5179 8.6955 8.6955 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 k = 0.0000 0.0000 0.5519 ( 11250 PWs) bands (ev): -98.1739 -98.1739 -98.1733 -98.1733 -13.6348 -13.6348 -13.2149 -13.2149 -12.8444 -12.8444 -12.7856 -12.7856 -3.5809 -3.5809 -3.4278 -3.4278 -2.5761 -2.5761 -2.5451 -2.5451 -2.0669 -2.0669 -1.3047 -1.3047 -0.8108 -0.8108 -0.7607 -0.7607 -0.4210 -0.4210 -0.1541 -0.1541 -0.0670 -0.0670 0.0557 0.0557 8.0422 8.0422 8.2006 8.2006 8.6627 8.6627 8.6830 8.6830 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 k = 0.0000 0.0000-0.8278 ( 11282 PWs) bands (ev): -98.1736 -98.1736 -98.1736 -98.1736 -13.4053 -13.4053 -13.4053 -13.4053 -12.8416 -12.8416 -12.8416 -12.8416 -3.5506 -3.5506 -3.5506 -3.5506 -2.7044 -2.7044 -2.7044 -2.7044 -1.5631 -1.5631 -1.5631 -1.5631 -0.8103 -0.8103 -0.8103 -0.8103 -0.1208 -0.1208 -0.1208 -0.1208 0.0216 0.0216 0.0216 0.0216 8.0030 8.0030 8.0030 8.0030 8.6122 8.6122 8.6122 8.6122 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 k = 0.0000 0.2077 0.1674 ( 11262 PWs) bands (ev): -98.1740 -98.1740 -98.1732 -98.1732 -13.8258 -13.8258 -13.1034 -13.1034 -12.7765 -12.7765 -12.7451 -12.7451 -3.4197 -3.4197 -3.3815 -3.3815 -2.6470 -2.6470 -2.3400 -2.3400 -2.1075 -2.1075 -1.2506 -1.2506 -0.9888 -0.9888 -0.9485 -0.9485 -0.6792 -0.6792 -0.1159 -0.1159 0.0146 0.0146 0.0945 0.0945 7.3791 7.3791 7.5217 7.5217 8.1573 8.1573 8.5646 8.5646 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 k = 0.0000 0.2077 0.4433 ( 11265 PWs) bands (ev): -98.1738 -98.1738 -98.1734 -98.1734 -13.6453 -13.6453 -13.2591 -13.2591 -12.8153 -12.8153 -12.7595 -12.7595 -3.5002 -3.5002 -3.3767 -3.3767 -2.6451 -2.6451 -2.4249 -2.4249 -1.9885 -1.9885 -1.3498 -1.3498 -0.9073 -0.9073 -0.7564 -0.7564 -0.6314 -0.6314 -0.2222 -0.2222 -0.0303 -0.0303 0.0974 0.0974 7.9479 7.9479 8.1278 8.1278 8.4290 8.4290 8.8170 8.8170 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 k = 0.0000 0.2077 0.7193 ( 11258 PWs) bands (ev): -98.1737 -98.1737 -98.1735 -98.1735 -13.4356 -13.4356 -13.3989 -13.3989 -12.8486 -12.8486 -12.8123 -12.8123 -3.5119 -3.5119 -3.4611 -3.4611 -2.7106 -2.7106 -2.6651 -2.6651 -1.7720 -1.7720 -1.3799 -1.3799 -0.8592 -0.8592 -0.7721 -0.7721 -0.2624 -0.2624 -0.2067 -0.2067 -0.0358 -0.0358 0.1011 0.1011 7.9270 7.9270 8.2552 8.2552 8.4688 8.4688 8.9017 8.9018 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 k = 0.0000 0.2077-0.6604 ( 11248 PWs) bands (ev): -98.1739 -98.1739 -98.1733 -98.1733 -13.6111 -13.6111 -13.1878 -13.1878 -12.8696 -12.8696 -12.8200 -12.8200 -3.5850 -3.5850 -3.3395 -3.3395 -2.6650 -2.6650 -2.5028 -2.5028 -2.1984 -2.1984 -1.1539 -1.1539 -0.8084 -0.8084 -0.7662 -0.7662 -0.3496 -0.3496 -0.2916 -0.2916 -0.1737 -0.1737 0.1916 0.1916 8.1511 8.1511 8.3234 8.3234 8.4119 8.4119 8.8257 8.8258 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 k = 0.0000 0.2077-0.3845 ( 11257 PWs) bands (ev): -98.1741 -98.1741 -98.1731 -98.1731 -13.7772 -13.7772 -13.0608 -13.0608 -12.8515 -12.8515 -12.7749 -12.7749 -3.4495 -3.4495 -3.2762 -3.2762 -2.8088 -2.8088 -2.2584 -2.2584 -2.0871 -2.0871 -1.3135 -1.3135 -1.1643 -1.1643 -0.7248 -0.7248 -0.5545 -0.5545 -0.3758 -0.3758 -0.1055 -0.1055 0.2488 0.2488 7.8297 7.8297 7.9896 7.9896 8.5151 8.5151 8.8695 8.8695 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 k = 0.0000 0.2077-0.1085 ( 11255 PWs) bands (ev): -98.1742 -98.1742 -98.1730 -98.1730 -13.8700 -13.8700 -13.0275 -13.0275 -12.7948 -12.7948 -12.7506 -12.7506 -3.3760 -3.3760 -3.2424 -3.2424 -3.0442 -3.0442 -2.0471 -2.0471 -1.8612 -1.8612 -1.4885 -1.4885 -1.4212 -1.4212 -0.9191 -0.9191 -0.3839 -0.3839 -0.2024 -0.2024 0.0064 0.0064 0.1824 0.1824 7.2311 7.2311 7.3764 7.3764 8.3318 8.3318 8.8495 8.8495 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 k = 0.0000 0.4155 0.3348 ( 11292 PWs) bands (ev): -98.1738 -98.1738 -98.1734 -98.1734 -13.5999 -13.5999 -13.3214 -13.3214 -12.7898 -12.7898 -12.7766 -12.7766 -3.4074 -3.4074 -3.3495 -3.3495 -2.6088 -2.6088 -2.3803 -2.3803 -1.9545 -1.9545 -1.4317 -1.4317 -1.0444 -1.0444 -0.8078 -0.8078 -0.5384 -0.5384 -0.3731 -0.3731 0.0185 0.0185 0.1035 0.1035 7.8314 7.8314 8.1891 8.1891 8.5678 8.5678 8.8541 8.8541 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 k = 0.0000 0.4155 0.6107 ( 11248 PWs) bands (ev): -98.1737 -98.1737 -98.1735 -98.1735 -13.5125 -13.5125 -13.3752 -13.3752 -12.8202 -12.8202 -12.7870 -12.7870 -3.4243 -3.4243 -3.3718 -3.3718 -2.6022 -2.6022 -2.5476 -2.5476 -1.9000 -1.9000 -1.4112 -1.4112 -0.9464 -0.9464 -0.8105 -0.8105 -0.4498 -0.4498 -0.3479 -0.3479 0.0332 0.0332 0.0897 0.0897 7.8009 7.8009 8.2659 8.2659 8.6884 8.6884 8.9563 8.9563 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 k = 0.0000 0.4155 0.8866 ( 11239 PWs) bands (ev): -98.1740 -98.1740 -98.1732 -98.1732 -13.6485 -13.6485 -13.1640 -13.1640 -12.8669 -12.8669 -12.8097 -12.8097 -3.5306 -3.5306 -3.2535 -3.2535 -2.6739 -2.6739 -2.3896 -2.3896 -2.2879 -2.2879 -0.9958 -0.9958 -0.9343 -0.9343 -0.7999 -0.7999 -0.6319 -0.6319 -0.2843 -0.2843 -0.1000 -0.1000 0.1824 0.1824 7.9029 7.9029 8.1064 8.1065 8.4319 8.4319 8.6028 8.6028 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 k = 0.0000 0.4155-0.4930 ( 11257 PWs) bands (ev): -98.1741 -98.1741 -98.1731 -98.1731 -13.7326 -13.7326 -13.0438 -13.0438 -12.9072 -12.9072 -12.7960 -12.7960 -3.4363 -3.4363 -3.1304 -3.1304 -2.9233 -2.9233 -2.2281 -2.2281 -1.9486 -1.9486 -1.4315 -1.4315 -1.0547 -1.0547 -0.8899 -0.8899 -0.5821 -0.5821 -0.4738 -0.4738 -0.1639 -0.1639 0.3380 0.3380 8.0440 8.0440 8.4044 8.4044 8.4952 8.4952 8.7816 8.7816 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 k = 0.0000 0.4155-0.2171 ( 11261 PWs) bands (ev): -98.1741 -98.1741 -98.1731 -98.1731 -13.7794 -13.7794 -13.0338 -13.0338 -12.8736 -12.8736 -12.7830 -12.7830 -3.3731 -3.3731 -3.1943 -3.1943 -3.0006 -3.0006 -2.0996 -2.0996 -1.8616 -1.8616 -1.4946 -1.4946 -1.2097 -1.2097 -0.7897 -0.7897 -0.6454 -0.6454 -0.4683 -0.4683 -0.0673 -0.0673 0.3021 0.3021 7.9048 7.9048 8.0455 8.0455 8.2602 8.2602 8.7855 8.7855 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 k = 0.0000 0.4155 0.0588 ( 11249 PWs) bands (ev): -98.1740 -98.1740 -98.1732 -98.1732 -13.7465 -13.7465 -13.1360 -13.1360 -12.8111 -12.8111 -12.7784 -12.7784 -3.4584 -3.4584 -3.3200 -3.3200 -2.6633 -2.6633 -2.2640 -2.2640 -2.1844 -2.1844 -1.1803 -1.1803 -0.9828 -0.9828 -0.8735 -0.8735 -0.6940 -0.6940 -0.1646 -0.1646 -0.0967 -0.0967 0.1218 0.1218 7.6800 7.6800 7.9322 7.9322 8.1162 8.1162 8.4211 8.4211 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 k = 0.2000-0.0561 0.1637 ( 11260 PWs) bands (ev): -98.1742 -98.1742 -98.1730 -98.1730 -13.8611 -13.8611 -13.0256 -13.0256 -12.8053 -12.8053 -12.7535 -12.7535 -3.3620 -3.3620 -3.2098 -3.2098 -3.0931 -3.0931 -2.0183 -2.0183 -1.8555 -1.8555 -1.5320 -1.5320 -1.4317 -1.4317 -0.8574 -0.8574 -0.3899 -0.3899 -0.2763 -0.2763 -0.0035 -0.0035 0.2058 0.2058 7.3108 7.3108 7.4765 7.4765 8.3462 8.3462 8.9616 9.1337 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 k = 0.2000-0.0561 0.4397 ( 11260 PWs) bands (ev): -98.1741 -98.1741 -98.1731 -98.1731 -13.7472 -13.7472 -13.0792 -13.0792 -12.8605 -12.8605 -12.7830 -12.7830 -3.4952 -3.4952 -3.2771 -3.2771 -2.7076 -2.7076 -2.3466 -2.3466 -2.1637 -2.1637 -1.2359 -1.2359 -1.0743 -1.0743 -0.7701 -0.7701 -0.4905 -0.4905 -0.3915 -0.3915 -0.1425 -0.1425 0.2481 0.2481 7.9715 7.9715 8.0725 8.0725 8.5706 8.5706 8.8587 8.8587 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 k = 0.2000-0.0561 0.7156 ( 11262 PWs) bands (ev): -98.1739 -98.1739 -98.1733 -98.1733 -13.5758 -13.5758 -13.2236 -13.2236 -12.8646 -12.8646 -12.8275 -12.8275 -3.5826 -3.5826 -3.3654 -3.3654 -2.7001 -2.7001 -2.5649 -2.5649 -2.0981 -2.0981 -1.1513 -1.1513 -0.8281 -0.8281 -0.7697 -0.7697 -0.3118 -0.3118 -0.2391 -0.2391 -0.1413 -0.1413 0.1627 0.1627 8.1130 8.1130 8.2074 8.2074 8.4888 8.4888 8.7743 8.7743 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 k = 0.2000-0.0561-0.6641 ( 11260 PWs) bands (ev): -98.1736 -98.1736 -98.1736 -98.1736 -13.4484 -13.4484 -13.4004 -13.4004 -12.8452 -12.8452 -12.7999 -12.7999 -3.4998 -3.4998 -3.4627 -3.4627 -2.7051 -2.7051 -2.6318 -2.6318 -1.7105 -1.7105 -1.4887 -1.4887 -0.8443 -0.8443 -0.7571 -0.7571 -0.3354 -0.3354 -0.2061 -0.2061 -0.0308 -0.0308 0.1060 0.1060 7.9477 7.9477 8.2527 8.2527 8.5329 8.5329 8.8922 8.8924 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 k = 0.2000-0.0561-0.3881 ( 11266 PWs) bands (ev): -98.1739 -98.1739 -98.1733 -98.1733 -13.6898 -13.6898 -13.2246 -13.2246 -12.8057 -12.8057 -12.7535 -12.7535 -3.4901 -3.4901 -3.3653 -3.3653 -2.6255 -2.6255 -2.3635 -2.3635 -2.1051 -2.1051 -1.2330 -1.2330 -0.9672 -0.9672 -0.7871 -0.7871 -0.6789 -0.6789 -0.2199 -0.2199 -0.0221 -0.0221 0.0947 0.0947 7.8882 7.8882 8.0593 8.0593 8.2764 8.2764 8.7423 8.7423 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 k = 0.2000-0.0561-0.1122 ( 11255 PWs) bands (ev): -98.1741 -98.1741 -98.1731 -98.1731 -13.8467 -13.8467 -13.0800 -13.0800 -12.7744 -12.7744 -12.7455 -12.7455 -3.3997 -3.3997 -3.3844 -3.3844 -2.7220 -2.7220 -2.2940 -2.2940 -2.0500 -2.0500 -1.2930 -1.2930 -1.0754 -1.0754 -0.9896 -0.9896 -0.5832 -0.5832 -0.0760 -0.0760 0.0078 0.0078 0.0987 0.0987 7.2752 7.2752 7.4076 7.4076 8.2064 8.2064 8.5568 8.5569 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 k = 0.2000 0.1516 0.3311 ( 11256 PWs) bands (ev): -98.1740 -98.1740 -98.1732 -98.1732 -13.7620 -13.7620 -13.1071 -13.1071 -12.8220 -12.8220 -12.7790 -12.7790 -3.4620 -3.4620 -3.2983 -3.2983 -2.7105 -2.7105 -2.2678 -2.2678 -2.1337 -2.1337 -1.1724 -1.1724 -1.0536 -1.0536 -0.8370 -0.8370 -0.6973 -0.6973 -0.2316 -0.2316 -0.0621 -0.0621 0.1526 0.1526 7.6671 7.6671 7.9483 7.9483 8.0987 8.0987 8.3990 8.3990 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 k = 0.2000 0.1516 0.6071 ( 11254 PWs) bands (ev): -98.1738 -98.1738 -98.1734 -98.1734 -13.5702 -13.5702 -13.2575 -13.2575 -12.8532 -12.8532 -12.8081 -12.8081 -3.5659 -3.5659 -3.3832 -3.3832 -2.7432 -2.7432 -2.5912 -2.5912 -1.9950 -1.9950 -1.1940 -1.1940 -0.8031 -0.8031 -0.7558 -0.7558 -0.4250 -0.4250 -0.1256 -0.1256 -0.0644 -0.0644 0.0592 0.0592 7.9815 7.9815 8.2664 8.2664 8.5348 8.5349 8.8130 8.8130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1516 0.8830 ( 11257 PWs) bands (ev): -98.1737 -98.1737 -98.1735 -98.1735 -13.4452 -13.4452 -13.3663 -13.3663 -12.8478 -12.8478 -12.8341 -12.8341 -3.5329 -3.5329 -3.4777 -3.4777 -2.8117 -2.8117 -2.7749 -2.7749 -1.6231 -1.6231 -1.4068 -1.4068 -0.7699 -0.7699 -0.7309 -0.7309 -0.1790 -0.1790 -0.0839 -0.0839 -0.0499 -0.0499 -0.0282 -0.0282 8.1443 8.1443 8.2955 8.2955 8.3580 8.3580 8.4726 8.4726 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 k = 0.2000 0.1516-0.4967 ( 11256 PWs) bands (ev): -98.1739 -98.1739 -98.1733 -98.1733 -13.6528 -13.6528 -13.1917 -13.1917 -12.8452 -12.8452 -12.7931 -12.7931 -3.5444 -3.5444 -3.3320 -3.3320 -2.6536 -2.6536 -2.4161 -2.4161 -2.2193 -2.2193 -1.1135 -1.1135 -0.8915 -0.8915 -0.7952 -0.7952 -0.5789 -0.5789 -0.1781 -0.1781 -0.0741 -0.0741 0.1089 0.1089 7.8685 7.8685 8.1636 8.1636 8.4657 8.4657 8.7363 8.7363 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 k = 0.2000 0.1516-0.2207 ( 11256 PWs) bands (ev): -98.1741 -98.1741 -98.1731 -98.1731 -13.8166 -13.8166 -13.0645 -13.0645 -12.8065 -12.8065 -12.7738 -12.7738 -3.3968 -3.3968 -3.3074 -3.3074 -2.8477 -2.8477 -2.1280 -2.1280 -1.9662 -1.9662 -1.3240 -1.3240 -1.1753 -1.1753 -0.8831 -0.8831 -0.6216 -0.6216 -0.2233 -0.2233 -0.0460 -0.0460 0.1455 0.1455 7.4610 7.4610 7.7694 7.7694 7.9299 7.9299 8.3373 8.3373 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 k = 0.2000 0.1516 0.0552 ( 11258 PWs) bands (ev): -98.1742 -98.1742 -98.1730 -98.1730 -13.8601 -13.8601 -13.0300 -13.0300 -12.7942 -12.7942 -12.7686 -12.7686 -3.3486 -3.3486 -3.3175 -3.3175 -2.9647 -2.9647 -1.9625 -1.9625 -1.7794 -1.7794 -1.4644 -1.4644 -1.2903 -1.2903 -1.0816 -1.0816 -0.4004 -0.4004 -0.1969 -0.1969 -0.0349 -0.0349 0.0977 0.0977 7.2430 7.2430 7.4904 7.4904 7.9010 7.9010 8.4917 8.4918 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 k = 0.2000 0.3593 0.4985 ( 11244 PWs) bands (ev): -98.1738 -98.1738 -98.1734 -98.1734 -13.5450 -13.5450 -13.3287 -13.3287 -12.8275 -12.8275 -12.7934 -12.7934 -3.4466 -3.4466 -3.3613 -3.3613 -2.6347 -2.6347 -2.5332 -2.5332 -1.9736 -1.9736 -1.2987 -1.2987 -0.9591 -0.9591 -0.8004 -0.8004 -0.4679 -0.4679 -0.2890 -0.2890 0.0049 0.0049 0.0915 0.0915 7.7673 7.7673 8.2946 8.2946 8.5953 8.5953 8.8422 8.8422 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 k = 0.2000 0.3593 0.7744 ( 11248 PWs) bands (ev): -98.1737 -98.1737 -98.1735 -98.1735 -13.4982 -13.4982 -13.3322 -13.3322 -12.8443 -12.8443 -12.8174 -12.8174 -3.5350 -3.5350 -3.4424 -3.4424 -2.7790 -2.7790 -2.6845 -2.6845 -1.7510 -1.7510 -1.3611 -1.3611 -0.7873 -0.7873 -0.7412 -0.7412 -0.3353 -0.3353 -0.1324 -0.1324 -0.0116 -0.0116 0.0289 0.0289 8.0255 8.0255 8.2521 8.2521 8.5789 8.5789 8.6584 8.6584 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 k = 0.2000 0.3593 1.0504 ( 11244 PWs) bands (ev): -98.1740 -98.1740 -98.1732 -98.1732 -13.6371 -13.6371 -13.1556 -13.1556 -12.8856 -12.8856 -12.8092 -12.8092 -3.5823 -3.5823 -3.2496 -3.2496 -2.6478 -2.6478 -2.4535 -2.4535 -2.3502 -2.3502 -1.0094 -1.0094 -0.8428 -0.8428 -0.7974 -0.7974 -0.4635 -0.4635 -0.3505 -0.3505 -0.1526 -0.1526 0.2066 0.2066 8.1338 8.1338 8.2301 8.2301 8.4406 8.4406 8.8690 8.8690 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 k = 0.2000 0.3593-0.3293 ( 11243 PWs) bands (ev): -98.1741 -98.1741 -98.1731 -98.1731 -13.7502 -13.7502 -13.0479 -13.0479 -12.8788 -12.8788 -12.8040 -12.8040 -3.3981 -3.3981 -3.1790 -3.1790 -2.9421 -2.9421 -2.0924 -2.0924 -1.9003 -1.9003 -1.3383 -1.3383 -1.1072 -1.1072 -0.9087 -0.9087 -0.7000 -0.7000 -0.5029 -0.5029 -0.0740 -0.0740 0.2886 0.2886 7.7503 7.7503 8.0009 8.0009 8.3521 8.3521 8.5184 8.5184 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 k = 0.2000 0.3593-0.0534 ( 11248 PWs) bands (ev): -98.1741 -98.1741 -98.1731 -98.1731 -13.7950 -13.7950 -13.0404 -13.0404 -12.8572 -12.8572 -12.7835 -12.7835 -3.3747 -3.3747 -3.2578 -3.2578 -2.9229 -2.9229 -1.9015 -1.9015 -1.7865 -1.7865 -1.3416 -1.3416 -1.2438 -1.2438 -0.9557 -0.9557 -0.6529 -0.6529 -0.4207 -0.4207 -0.0856 -0.0856 0.1700 0.1700 7.5416 7.5416 7.6500 7.6500 8.0730 8.0730 8.2119 8.2119 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 k = 0.2000 0.3593 0.2226 ( 11249 PWs) bands (ev): -98.1740 -98.1740 -98.1732 -98.1732 -13.7227 -13.7227 -13.1511 -13.1511 -12.8410 -12.8410 -12.7704 -12.7704 -3.3576 -3.3576 -3.3093 -3.3093 -2.7044 -2.7044 -2.1443 -2.1443 -2.1236 -2.1236 -1.2779 -1.2779 -0.9677 -0.9677 -0.9118 -0.9118 -0.6460 -0.6460 -0.1804 -0.1804 -0.1499 -0.1499 0.0297 0.0297 7.5217 7.5217 7.8839 7.8839 8.0125 8.0125 8.4123 8.4123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4716-0.1710 ( 11272 PWs) bands (ev): -98.1738 -98.1738 -98.1734 -98.1734 -13.5980 -13.5980 -13.2942 -13.2942 -12.8245 -12.8245 -12.7673 -12.7673 -3.5060 -3.5060 -3.3950 -3.3950 -2.6627 -2.6627 -2.4835 -2.4835 -1.8664 -1.8664 -1.4591 -1.4591 -0.8562 -0.8562 -0.7433 -0.7433 -0.5742 -0.5742 -0.2182 -0.2182 -0.0356 -0.0356 0.1023 0.1023 7.9878 7.9878 8.1571 8.1571 8.5787 8.5787 8.8738 8.8738 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 k = 0.2000-0.4716 0.1049 ( 11254 PWs) bands (ev): -98.1740 -98.1740 -98.1732 -98.1732 -13.7041 -13.7041 -13.1258 -13.1258 -12.8575 -12.8575 -12.7875 -12.7875 -3.5532 -3.5532 -3.3240 -3.3240 -2.5222 -2.5222 -2.4677 -2.4677 -2.2947 -2.2947 -1.1579 -1.1579 -0.9448 -0.9448 -0.7746 -0.7746 -0.4692 -0.4692 -0.3057 -0.3057 -0.1415 -0.1415 0.1893 0.1893 8.0119 8.0119 8.1628 8.1628 8.5245 8.5245 8.8935 8.8936 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 k = 0.2000-0.4716 0.3808 ( 11241 PWs) bands (ev): -98.1741 -98.1741 -98.1731 -98.1731 -13.7349 -13.7349 -13.0402 -13.0402 -12.8924 -12.8924 -12.8140 -12.8140 -3.3507 -3.3507 -3.1528 -3.1528 -3.0236 -3.0236 -2.0679 -2.0679 -1.8738 -1.8738 -1.4499 -1.4499 -1.1864 -1.1864 -1.0001 -1.0001 -0.5564 -0.5564 -0.4539 -0.4539 -0.1914 -0.1914 0.3615 0.3615 7.8474 7.8474 8.3643 8.3643 8.7804 8.7804 8.8518 8.8518 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 k = 0.2000-0.4716-0.9988 ( 11239 PWs) bands (ev): -98.1741 -98.1741 -98.1731 -98.1731 -13.7233 -13.7233 -13.0548 -13.0548 -12.8836 -12.8836 -12.8291 -12.8291 -3.3785 -3.3785 -3.1564 -3.1564 -2.9575 -2.9575 -2.0051 -2.0051 -1.8983 -1.8983 -1.2736 -1.2736 -1.0880 -1.0880 -1.0166 -1.0166 -0.6979 -0.6979 -0.5537 -0.5537 -0.1107 -0.1107 0.2899 0.2899 7.5648 7.5648 8.0793 8.0793 8.2688 8.2688 8.8389 8.8389 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 k = 0.2000-0.4716-0.7229 ( 11247 PWs) bands (ev): -98.1740 -98.1740 -98.1732 -98.1732 -13.6501 -13.6501 -13.1906 -13.1906 -12.8799 -12.8799 -12.7785 -12.7785 -3.3502 -3.3502 -3.2678 -3.2678 -2.6821 -2.6821 -2.2606 -2.2606 -2.1703 -2.1703 -1.1531 -1.1531 -1.0061 -1.0061 -0.8788 -0.8788 -0.5972 -0.5972 -0.2500 -0.2500 -0.1230 -0.1230 0.0251 0.0251 7.5000 7.5000 7.8590 7.8590 8.1354 8.1354 8.8406 8.8406 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 k = 0.2000-0.4716-0.4470 ( 11261 PWs) bands (ev): -98.1737 -98.1737 -98.1735 -98.1735 -13.4940 -13.4940 -13.4062 -13.4062 -12.8451 -12.8451 -12.7537 -12.7537 -3.3853 -3.3853 -3.2784 -3.2784 -2.5945 -2.5945 -2.4089 -2.4089 -2.0727 -2.0727 -1.4365 -1.4365 -0.9111 -0.9111 -0.8002 -0.8002 -0.5354 -0.5354 -0.4213 -0.4213 -0.0153 -0.0153 0.1147 0.1147 7.6224 7.6225 8.3881 8.3881 8.6330 8.6330 8.7652 8.7652 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 k = 0.2000-0.2639-0.0037 ( 11251 PWs) bands (ev): -98.1740 -98.1740 -98.1732 -98.1732 -13.8009 -13.8009 -13.0999 -13.0999 -12.8061 -12.8061 -12.7470 -12.7470 -3.4729 -3.4729 -3.3818 -3.3818 -2.5690 -2.5690 -2.3924 -2.3924 -2.2309 -2.2309 -1.1598 -1.1598 -1.0906 -1.0906 -0.7492 -0.7492 -0.7001 -0.7001 -0.0908 -0.0908 -0.0280 -0.0280 0.0692 0.0692 7.5045 7.5045 7.7280 7.7280 8.5251 8.5251 8.7164 8.7164 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 k = 0.2000-0.2639 0.2723 ( 11266 PWs) bands (ev): -98.1742 -98.1742 -98.1730 -98.1730 -13.7981 -13.7981 -13.0322 -13.0322 -12.8530 -12.8530 -12.7781 -12.7781 -3.2710 -3.2710 -3.2544 -3.2544 -3.0928 -3.0928 -1.9800 -1.9800 -1.9586 -1.9586 -1.5238 -1.5238 -1.4138 -1.4138 -0.6654 -0.6654 -0.4860 -0.4860 -0.4253 -0.4253 -0.1819 -0.1819 0.3098 0.3098 7.8712 7.8712 7.8803 7.8803 8.8944 8.8944 9.0296 9.0296 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 k = 0.2000-0.2639 0.5482 ( 11249 PWs) bands (ev): -98.1741 -98.1741 -98.1731 -98.1731 -13.7121 -13.7121 -13.0679 -13.0679 -12.8742 -12.8742 -12.8299 -12.8299 -3.4269 -3.4269 -3.1991 -3.1991 -2.8829 -2.8829 -2.1434 -2.1434 -2.0962 -2.0962 -1.2644 -1.2644 -1.1027 -1.1027 -0.9017 -0.9017 -0.5823 -0.5823 -0.4157 -0.4157 -0.2072 -0.2072 0.3367 0.3367 7.8864 7.8864 8.3622 8.3622 8.7096 8.7097 8.9966 8.9966 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 k = 0.2000-0.2639-0.8315 ( 11260 PWs) bands (ev): -98.1739 -98.1739 -98.1733 -98.1733 -13.5942 -13.5942 -13.2118 -13.2118 -12.8711 -12.8711 -12.8225 -12.8225 -3.4528 -3.4528 -3.3026 -3.3026 -2.6940 -2.6940 -2.4139 -2.4139 -2.1915 -2.1915 -1.0753 -1.0753 -0.9287 -0.9287 -0.8635 -0.8635 -0.4979 -0.4979 -0.2824 -0.2824 -0.0731 -0.0731 0.1199 0.1199 7.8810 7.8810 8.0156 8.0156 8.2905 8.2905 8.7797 8.7797 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 k = 0.2000-0.2639-0.5555 ( 11256 PWs) bands (ev): -98.1737 -98.1737 -98.1735 -98.1735 -13.4487 -13.4487 -13.4406 -13.4406 -12.8512 -12.8512 -12.7569 -12.7569 -3.4220 -3.4220 -3.3231 -3.3231 -2.6523 -2.6523 -2.4458 -2.4458 -1.9854 -1.9854 -1.4581 -1.4581 -0.8202 -0.8202 -0.7985 -0.7985 -0.4668 -0.4668 -0.4440 -0.4440 -0.0386 -0.0386 0.1481 0.1481 7.7480 7.7480 8.4204 8.4204 8.4507 8.4507 8.9154 8.9154 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 k = 0.2000-0.2639-0.2796 ( 11284 PWs) bands (ev): -98.1738 -98.1738 -98.1734 -98.1734 -13.6762 -13.6762 -13.2563 -13.2563 -12.8075 -12.8075 -12.7344 -12.7344 -3.4814 -3.4814 -3.3239 -3.3239 -2.6739 -2.6739 -2.3543 -2.3543 -2.0169 -2.0169 -1.3180 -1.3180 -0.8678 -0.8678 -0.8291 -0.8291 -0.7288 -0.7288 -0.3435 -0.3435 0.0107 0.0107 0.1319 0.1319 7.9664 7.9664 8.1259 8.1259 8.3921 8.3921 8.4397 8.4397 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 k = 0.4000-0.1123 0.3275 ( 11255 PWs) bands (ev): -98.1742 -98.1742 -98.1730 -98.1730 -13.7668 -13.7668 -13.0244 -13.0244 -12.8952 -12.8952 -12.7868 -12.7868 -3.3026 -3.3026 -3.2019 -3.2019 -3.0572 -3.0572 -2.0311 -2.0311 -1.7597 -1.7597 -1.6312 -1.6312 -1.2620 -1.2620 -0.8661 -0.8661 -0.5644 -0.5644 -0.5018 -0.5018 -0.1150 -0.1150 0.3405 0.3405 8.0627 8.0627 8.1378 8.1378 8.3950 8.3950 9.0393 9.0393 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 k = 0.4000-0.1123 0.6034 ( 11250 PWs) bands (ev): -98.1741 -98.1741 -98.1731 -98.1731 -13.7031 -13.7031 -13.0788 -13.0788 -12.8982 -12.8982 -12.8034 -12.8034 -3.5088 -3.5088 -3.1577 -3.1577 -2.7613 -2.7613 -2.3610 -2.3610 -2.1527 -2.1527 -1.2203 -1.2203 -0.9235 -0.9235 -0.7774 -0.7774 -0.6648 -0.6648 -0.4662 -0.4662 -0.1422 -0.1422 0.2961 0.2961 8.0186 8.0186 8.3040 8.3040 8.5129 8.5129 8.6399 8.6399 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 k = 0.4000-0.1123 0.8793 ( 11242 PWs) bands (ev): -98.1739 -98.1739 -98.1733 -98.1733 -13.6019 -13.6019 -13.2405 -13.2405 -12.8446 -12.8446 -12.8052 -12.8052 -3.4966 -3.4966 -3.3178 -3.3178 -2.6745 -2.6745 -2.4802 -2.4802 -2.1274 -2.1274 -1.0942 -1.0942 -0.9578 -0.9578 -0.8122 -0.8122 -0.5362 -0.5362 -0.1967 -0.1967 -0.0785 -0.0785 0.1163 0.1163 7.7830 7.7830 8.1726 8.1726 8.4913 8.4913 8.7160 8.7160 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 k = 0.4000-0.1123-0.5003 ( 11267 PWs) bands (ev): -98.1736 -98.1736 -98.1736 -98.1736 -13.4693 -13.4693 -13.4406 -13.4406 -12.8064 -12.8064 -12.7778 -12.7778 -3.4060 -3.4060 -3.3632 -3.3632 -2.5876 -2.5876 -2.5016 -2.5016 -1.7394 -1.7394 -1.6411 -1.6411 -0.9033 -0.9033 -0.8708 -0.8708 -0.4577 -0.4577 -0.4144 -0.4144 0.0430 0.0430 0.1046 0.1046 7.9351 7.9351 8.0751 8.0751 8.9788 8.9788 9.1771 9.1771 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 k = 0.4000-0.1123-0.2244 ( 11275 PWs) bands (ev): -98.1739 -98.1739 -98.1733 -98.1733 -13.6716 -13.6716 -13.2417 -13.2417 -12.7888 -12.7888 -12.7791 -12.7791 -3.4216 -3.4216 -3.3513 -3.3513 -2.6152 -2.6152 -2.3103 -2.3103 -2.1165 -2.1165 -1.2347 -1.2347 -1.0976 -1.0976 -0.8028 -0.8028 -0.6103 -0.6103 -0.2787 -0.2787 -0.0180 -0.0180 0.0912 0.0912 7.7575 7.7575 8.1033 8.1033 8.3206 8.3206 8.6464 8.6464 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 k = 0.4000-0.1123 0.0515 ( 11254 PWs) bands (ev): -98.1741 -98.1741 -98.1731 -98.1731 -13.7727 -13.7727 -13.0821 -13.0821 -12.8343 -12.8343 -12.7797 -12.7797 -3.4563 -3.4563 -3.2722 -3.2722 -2.7747 -2.7747 -2.2484 -2.2484 -2.0750 -2.0750 -1.1834 -1.1834 -1.1345 -1.1345 -0.8057 -0.8057 -0.6891 -0.6891 -0.3057 -0.3057 -0.0443 -0.0443 0.1918 0.1918 7.6840 7.6840 7.9722 7.9722 8.1093 8.1093 8.4269 8.4269 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 k = 0.4000 0.0955 0.4949 ( 11244 PWs) bands (ev): -98.1740 -98.1740 -98.1732 -98.1732 -13.6866 -13.6866 -13.1029 -13.1029 -12.8894 -12.8894 -12.8066 -12.8066 -3.5276 -3.5276 -3.1856 -3.1856 -2.7008 -2.7008 -2.3832 -2.3832 -2.2428 -2.2428 -1.1261 -1.1261 -0.8954 -0.8954 -0.7431 -0.7431 -0.6909 -0.6909 -0.4323 -0.4323 -0.1242 -0.1242 0.2632 0.2632 8.0037 8.0037 8.2080 8.2080 8.4687 8.4687 8.6164 8.6164 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 k = 0.4000 0.0955 0.7708 ( 11250 PWs) bands (ev): -98.1738 -98.1738 -98.1734 -98.1734 -13.5568 -13.5568 -13.2547 -13.2547 -12.8635 -12.8635 -12.8151 -12.8151 -3.5838 -3.5838 -3.3770 -3.3770 -2.7642 -2.7642 -2.6362 -2.6362 -1.9939 -1.9939 -1.1450 -1.1450 -0.8197 -0.8197 -0.7318 -0.7318 -0.3345 -0.3345 -0.1435 -0.1435 -0.1001 -0.1001 0.0708 0.0708 8.0751 8.0751 8.2945 8.2945 8.4363 8.4363 8.7114 8.7114 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 k = 0.4000 0.0955 1.0467 ( 11237 PWs) bands (ev): -98.1737 -98.1737 -98.1735 -98.1735 -13.4593 -13.4593 -13.4002 -13.4002 -12.8279 -12.8279 -12.8071 -12.8071 -3.4730 -3.4730 -3.4239 -3.4239 -2.6852 -2.6852 -2.6624 -2.6624 -1.7364 -1.7364 -1.4456 -1.4456 -0.8521 -0.8521 -0.7795 -0.7795 -0.3535 -0.3535 -0.3033 -0.3033 0.0274 0.0274 0.0901 0.0901 7.9526 7.9526 8.2042 8.2042 8.6198 8.6198 8.9862 8.9863 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 k = 0.4000 0.0955-0.3329 ( 11249 PWs) bands (ev): -98.1739 -98.1739 -98.1733 -98.1733 -13.6612 -13.6612 -13.2189 -13.2189 -12.8338 -12.8338 -12.7763 -12.7763 -3.3838 -3.3838 -3.3127 -3.3127 -2.6233 -2.6233 -2.2967 -2.2967 -2.1657 -2.1657 -1.1690 -1.1690 -1.1008 -1.1008 -0.8440 -0.8440 -0.5812 -0.5812 -0.2249 -0.2249 -0.0914 -0.0914 0.0589 0.0589 7.5627 7.5627 8.1027 8.1027 8.2478 8.2478 8.6099 8.6099 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 k = 0.4000 0.0955-0.0570 ( 11249 PWs) bands (ev): -98.1741 -98.1741 -98.1731 -98.1731 -13.7811 -13.7811 -13.0717 -13.0717 -12.8516 -12.8516 -12.7738 -12.7738 -3.3787 -3.3787 -3.2804 -3.2804 -2.8402 -2.8402 -1.9895 -1.9895 -1.9121 -1.9121 -1.3518 -1.3518 -1.0872 -1.0872 -0.8912 -0.8912 -0.6823 -0.6823 -0.3088 -0.3088 -0.1141 -0.1141 0.0888 0.0888 7.5513 7.5513 7.6564 7.6564 7.9210 7.9210 8.1734 8.1734 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 k = 0.4000 0.0955 0.2189 ( 11255 PWs) bands (ev): -98.1742 -98.1742 -98.1730 -98.1730 -13.7800 -13.7800 -13.0309 -13.0309 -12.8679 -12.8679 -12.7991 -12.7991 -3.3350 -3.3350 -3.2360 -3.2360 -2.9920 -2.9920 -1.9107 -1.9107 -1.7497 -1.7497 -1.4189 -1.4189 -1.2479 -1.2479 -0.9336 -0.9336 -0.7351 -0.7351 -0.4788 -0.4788 -0.0625 -0.0625 0.2634 0.2634 7.6113 7.6113 7.8217 7.8217 8.2837 8.2837 8.4988 8.4988 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 k = 0.4000 0.3032 0.6622 ( 11255 PWs) bands (ev): -98.1738 -98.1738 -98.1734 -98.1734 -13.5055 -13.5055 -13.3056 -13.3056 -12.8528 -12.8528 -12.8313 -12.8313 -3.5552 -3.5552 -3.4190 -3.4190 -2.7241 -2.7241 -2.6558 -2.6558 -1.9150 -1.9150 -1.2085 -1.2085 -0.8743 -0.8743 -0.7822 -0.7822 -0.2542 -0.2542 -0.1626 -0.1626 -0.0838 -0.0838 0.1095 0.1095 7.9775 7.9775 8.1498 8.1498 8.5560 8.5560 8.7491 8.7491 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 k = 0.4000 0.3032 0.9382 ( 11257 PWs) bands (ev): -98.1737 -98.1737 -98.1735 -98.1735 -13.4721 -13.4721 -13.3387 -13.3387 -12.8490 -12.8490 -12.8347 -12.8347 -3.5610 -3.5610 -3.4646 -3.4646 -2.7386 -2.7386 -2.6985 -2.6985 -1.7911 -1.7911 -1.3106 -1.3106 -0.8392 -0.8392 -0.7742 -0.7742 -0.1786 -0.1786 -0.1313 -0.1313 -0.0859 -0.0859 0.0845 0.0845 8.0024 8.0024 8.1232 8.1232 8.5582 8.5582 8.6819 8.6819 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 k = 0.4000 0.3032 1.2141 ( 11253 PWs) bands (ev): -98.1740 -98.1740 -98.1732 -98.1732 -13.6341 -13.6341 -13.1778 -13.1778 -12.8719 -12.8719 -12.8134 -12.8134 -3.4436 -3.4436 -3.2544 -3.2544 -2.7110 -2.7110 -2.3343 -2.3343 -2.2102 -2.2102 -1.0805 -1.0805 -0.9327 -0.9327 -0.8576 -0.8576 -0.6061 -0.6061 -0.3086 -0.3086 -0.0955 -0.0955 0.1384 0.1384 7.7695 7.7695 7.9874 7.9874 8.2111 8.2111 8.7276 8.7276 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 k = 0.4000 0.3032-0.1656 ( 11240 PWs) bands (ev): -98.1741 -98.1741 -98.1731 -98.1731 -13.7488 -13.7488 -13.0584 -13.0584 -12.9042 -12.9042 -12.7810 -12.7810 -3.4080 -3.4080 -3.2126 -3.2126 -2.8494 -2.8494 -1.8617 -1.8617 -1.8228 -1.8228 -1.2544 -1.2544 -1.1064 -1.1064 -0.9632 -0.9632 -0.7456 -0.7456 -0.4930 -0.4930 -0.1607 -0.1607 0.1321 0.1321 7.3256 7.3256 7.7240 7.7240 7.8584 7.8584 8.5490 8.5490 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 k = 0.4000 0.3032 0.1104 ( 11240 PWs) bands (ev): -98.1741 -98.1741 -98.1731 -98.1731 -13.7605 -13.7605 -13.0453 -13.0453 -12.9088 -12.9088 -12.7766 -12.7766 -3.4280 -3.4280 -3.2127 -3.2127 -2.8468 -2.8468 -1.7914 -1.7914 -1.7476 -1.7476 -1.2754 -1.2754 -1.1418 -1.1418 -0.9733 -0.9733 -0.7830 -0.7830 -0.4928 -0.4928 -0.1800 -0.1800 0.1332 0.1332 7.2751 7.2751 7.7502 7.7502 7.8242 7.8242 8.3733 8.3733 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 k = 0.4000 0.3032 0.3863 ( 11241 PWs) bands (ev): -98.1740 -98.1740 -98.1732 -98.1732 -13.6629 -13.6629 -13.1486 -13.1486 -12.8783 -12.8783 -12.8071 -12.8071 -3.4121 -3.4121 -3.2324 -3.2324 -2.7527 -2.7527 -2.2275 -2.2275 -2.1799 -2.1799 -1.1219 -1.1219 -0.9497 -0.9497 -0.8734 -0.8734 -0.6459 -0.6459 -0.3633 -0.3633 -0.1022 -0.1022 0.1371 0.1371 7.6787 7.6787 7.8922 7.8922 8.1168 8.1168 8.7306 8.7306 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 k = 0.4000-0.5277-0.0073 ( 11246 PWs) bands (ev): -98.1738 -98.1738 -98.1734 -98.1734 -13.5412 -13.5412 -13.2850 -13.2850 -12.8521 -12.8521 -12.8102 -12.8102 -3.5885 -3.5885 -3.4787 -3.4787 -2.6744 -2.6744 -2.6185 -2.6185 -1.8300 -1.8300 -1.4209 -1.4209 -0.7849 -0.7849 -0.7627 -0.7627 -0.2713 -0.2713 -0.1418 -0.1418 -0.0289 -0.0289 0.0562 0.0562 8.0643 8.0643 8.2205 8.2205 8.4014 8.4014 8.7908 8.7908 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 k = 0.4000-0.5277 0.2686 ( 11266 PWs) bands (ev): -98.1740 -98.1740 -98.1732 -98.1732 -13.6502 -13.6502 -13.1346 -13.1346 -12.8625 -12.8625 -12.8433 -12.8433 -3.5141 -3.5141 -3.2705 -3.2705 -2.7057 -2.7057 -2.3426 -2.3426 -2.2376 -2.2376 -1.1959 -1.1959 -0.8777 -0.8777 -0.7143 -0.7143 -0.6007 -0.6007 -0.3915 -0.3915 -0.1488 -0.1488 0.2594 0.2594 8.0406 8.0406 8.3210 8.3210 8.4442 8.4442 8.8610 8.8611 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 k = 0.4000-0.5277 0.5446 ( 11224 PWs) bands (ev): -98.1741 -98.1741 -98.1731 -98.1731 -13.7235 -13.7235 -13.0483 -13.0483 -12.8899 -12.8899 -12.8334 -12.8334 -3.3703 -3.3703 -3.1333 -3.1333 -2.9855 -2.9855 -1.8557 -1.8557 -1.8113 -1.8113 -1.2406 -1.2406 -1.1708 -1.1708 -1.1018 -1.1018 -0.7554 -0.7554 -0.5574 -0.5574 -0.1352 -0.1352 0.2786 0.2786 7.3923 7.3923 8.0035 8.0035 8.2512 8.2512 8.7438 8.7438 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 k = 0.4000-0.5277-0.8351 ( 11246 PWs) bands (ev): -98.1741 -98.1741 -98.1731 -98.1731 -13.7314 -13.7314 -13.0605 -13.0605 -12.9243 -12.9243 -12.7820 -12.7820 -3.4197 -3.4197 -3.1887 -3.1887 -2.8342 -2.8342 -1.8380 -1.8380 -1.8141 -1.8141 -1.1583 -1.1583 -1.0927 -1.0927 -1.0377 -1.0377 -0.7605 -0.7605 -0.5439 -0.5439 -0.1852 -0.1852 0.1335 0.1335 7.2446 7.2446 7.6324 7.6324 7.9422 7.9422 8.4862 8.4862 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 k = 0.4000-0.5277-0.5592 ( 11253 PWs) bands (ev): -98.1740 -98.1740 -98.1732 -98.1732 -13.6398 -13.6398 -13.1983 -13.1983 -12.9007 -12.9007 -12.7651 -12.7651 -3.2930 -3.2930 -3.2696 -3.2696 -2.6544 -2.6544 -2.2941 -2.2941 -2.1373 -2.1373 -1.1772 -1.1772 -0.9801 -0.9801 -0.8810 -0.8810 -0.6087 -0.6087 -0.2310 -0.2310 -0.1085 -0.1085 -0.0774 -0.0774 7.3957 7.3957 7.7063 7.7063 8.1913 8.1913 9.0322 9.0322 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 k = 0.4000-0.5277-0.2832 ( 11246 PWs) bands (ev): -98.1737 -98.1737 -98.1735 -98.1735 -13.4699 -13.4699 -13.3851 -13.3851 -12.8591 -12.8591 -12.7846 -12.7846 -3.4221 -3.4221 -3.4147 -3.4147 -2.6511 -2.6511 -2.5319 -2.5319 -2.0084 -2.0084 -1.2922 -1.2922 -0.8931 -0.8931 -0.8194 -0.8194 -0.3600 -0.3600 -0.2978 -0.2978 -0.0481 -0.0481 0.1148 0.1148 7.8007 7.8007 8.2940 8.2940 8.4678 8.4678 8.8530 8.8530 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 k = 0.4000-0.3200 0.1601 ( 11260 PWs) bands (ev): -98.1741 -98.1741 -98.1732 -98.1732 -13.7149 -13.7149 -13.1012 -13.1012 -12.8672 -12.8672 -12.7919 -12.7919 -3.5328 -3.5328 -3.2840 -3.2840 -2.6143 -2.6143 -2.4200 -2.4200 -2.2392 -2.2392 -1.1857 -1.1857 -0.9917 -0.9917 -0.7693 -0.7693 -0.4576 -0.4576 -0.3789 -0.3789 -0.1783 -0.1783 0.2428 0.2428 8.1027 8.1027 8.1302 8.1302 8.5827 8.5827 8.8773 8.8773 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 k = 0.4000-0.3200 0.4360 ( 11253 PWs) bands (ev): -98.1742 -98.1742 -98.1730 -98.1730 -13.7357 -13.7357 -13.0347 -13.0347 -12.8928 -12.8928 -12.8202 -12.8202 -3.2916 -3.2916 -3.1796 -3.1796 -3.0578 -3.0578 -1.9876 -1.9876 -1.7854 -1.7854 -1.4948 -1.4948 -1.2422 -1.2422 -1.0505 -1.0505 -0.5660 -0.5660 -0.4939 -0.4939 -0.1682 -0.1682 0.3671 0.3671 7.7640 7.7640 8.3274 8.3274 8.7936 8.7936 8.8636 8.8636 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 k = 0.4000-0.3200 0.7119 ( 11242 PWs) bands (ev): -98.1741 -98.1741 -98.1731 -98.1731 -13.7149 -13.7149 -13.0718 -13.0718 -12.8842 -12.8842 -12.8217 -12.8217 -3.3953 -3.3953 -3.1720 -3.1720 -2.9042 -2.9042 -2.0457 -2.0457 -1.9738 -1.9738 -1.2124 -1.2124 -1.0335 -1.0335 -0.9703 -0.9703 -0.6931 -0.6931 -0.5441 -0.5441 -0.1079 -0.1079 0.2458 0.2458 7.5622 7.5622 8.0217 8.0217 8.0998 8.0998 8.7874 8.7874 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 k = 0.4000-0.3200-0.6677 ( 11237 PWs) bands (ev): -98.1739 -98.1739 -98.1733 -98.1733 -13.6252 -13.6252 -13.2306 -13.2306 -12.8748 -12.8748 -12.7697 -12.7697 -3.3318 -3.3318 -3.2838 -3.2838 -2.6173 -2.6173 -2.3320 -2.3320 -2.1896 -2.1896 -1.1729 -1.1729 -1.0252 -1.0252 -0.8534 -0.8534 -0.5790 -0.5790 -0.2202 -0.2202 -0.1053 -0.1053 -0.0040 -0.0040 7.4667 7.4667 7.9687 7.9687 8.2154 8.2154 8.9285 8.9285 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 k = 0.4000-0.3200-0.3918 ( 11267 PWs) bands (ev): -98.1737 -98.1737 -98.1735 -98.1735 -13.4553 -13.4553 -13.4494 -13.4494 -12.8379 -12.8379 -12.7543 -12.7543 -3.4072 -3.4072 -3.2960 -3.2960 -2.6301 -2.6301 -2.4215 -2.4215 -1.9612 -1.9612 -1.5107 -1.5107 -0.8768 -0.8768 -0.8016 -0.8016 -0.5138 -0.5138 -0.4522 -0.4522 -0.0108 -0.0108 0.1381 0.1381 7.7231 7.7231 8.3187 8.3187 8.6846 8.6846 8.8892 8.8892 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 k = 0.4000-0.3200-0.1159 ( 11273 PWs) bands (ev): -98.1738 -98.1738 -98.1734 -98.1734 -13.6268 -13.6268 -13.2558 -13.2558 -12.8269 -12.8269 -12.7715 -12.7715 -3.5294 -3.5294 -3.4034 -3.4034 -2.6492 -2.6492 -2.4774 -2.4774 -1.9745 -1.9745 -1.3535 -1.3535 -0.8517 -0.8517 -0.7541 -0.7541 -0.5668 -0.5668 -0.1420 -0.1420 -0.0540 -0.0540 0.0657 0.0657 7.9430 7.9430 8.1802 8.1802 8.5397 8.5397 8.8745 8.8746 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 the Fermi energy is 2.4915 ev ! total energy = -197.93594800 Ry Harris-Foulkes estimate = -197.93594800 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -88.16754760 Ry hartree contribution = 47.78679016 Ry xc contribution = -54.86418289 Ry ewald contribution = -102.69100766 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file BeCl2.save init_run : 6.64s CPU 6.86s WALL ( 1 calls) electrons : 206.11s CPU 209.36s WALL ( 1 calls) Called by init_run: wfcinit : 5.68s CPU 5.75s WALL ( 1 calls) potinit : 0.23s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 150.09s CPU 151.44s WALL ( 9 calls) sum_band : 53.64s CPU 54.66s WALL ( 9 calls) v_of_rho : 0.40s CPU 0.41s WALL ( 9 calls) v_h : 0.04s CPU 0.03s WALL ( 9 calls) v_xc : 0.37s CPU 0.37s WALL ( 9 calls) newd : 1.79s CPU 2.74s WALL ( 9 calls) mix_rho : 0.17s CPU 0.17s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.68s WALL ( 1444 calls) cegterg : 140.85s CPU 141.88s WALL ( 684 calls) Called by sum_band: sum_band:bec : 2.98s CPU 3.01s WALL ( 684 calls) addusdens : 1.82s CPU 2.66s WALL ( 9 calls) Called by *egterg: h_psi : 113.76s CPU 114.62s WALL ( 3255 calls) s_psi : 4.25s CPU 4.17s WALL ( 3255 calls) g_psi : 0.18s CPU 0.22s WALL ( 2495 calls) cdiaghg : 15.15s CPU 15.13s WALL ( 3103 calls) cegterg:over : 3.84s CPU 3.90s WALL ( 2495 calls) cegterg:upda : 3.70s CPU 3.78s WALL ( 2495 calls) cegterg:last : 0.89s CPU 0.95s WALL ( 684 calls) cdiaghg:chol : 0.88s CPU 0.93s WALL ( 3103 calls) cdiaghg:inve : 0.46s CPU 0.46s WALL ( 3103 calls) cdiaghg:para : 0.93s CPU 0.87s WALL ( 6206 calls) Called by h_psi: h_psi:vloc : 103.40s CPU 104.12s WALL ( 3255 calls) h_psi:vnl : 9.95s CPU 10.13s WALL ( 3255 calls) add_vuspsi : 4.41s CPU 4.65s WALL ( 3255 calls) General routines calbec : 7.46s CPU 7.24s WALL ( 3939 calls) fft : 0.89s CPU 0.95s WALL ( 273 calls) ffts : 0.03s CPU 0.03s WALL ( 72 calls) fftw : 104.83s CPU 106.28s WALL ( 416364 calls) interpolate : 0.23s CPU 0.24s WALL ( 72 calls) Parallel routines fft_scatter : 36.27s CPU 36.81s WALL ( 416709 calls) PWSCF : 3m39.50s CPU 3m45.89s WALL This run was terminated on: 14:26:44 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=