Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:45 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 280 104 29 13063 2944 456 Max 281 105 30 13067 2976 461 Sum 10113 3771 1077 470369 106685 16523 bravais-lattice index = 14 lattice parameter (alat) = 12.3196 a.u. unit-cell volume = 1083.7539 (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)= 12.319602 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.638537 celldm(5)= -0.635138 celldm(6)= 0.273675 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.273675 0.961822 0.000000 ) a(3) = ( -0.635138 -0.483162 0.602623 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.284538 0.825823 ) b(2) = ( 0.000000 1.039693 0.833589 ) b(3) = ( 0.000000 0.000000 1.659412 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 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 Br 7.00 79.90400 Br( 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 0.2765686), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.5531372), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.8297059), wk = 0.0066667 k( 5) = ( 0.0000000 0.2079386 0.1667177), wk = 0.0133333 k( 6) = ( 0.0000000 0.2079386 0.4432863), wk = 0.0133333 k( 7) = ( 0.0000000 0.2079386 0.7198550), wk = 0.0133333 k( 8) = ( 0.0000000 0.2079386 -0.6629882), wk = 0.0133333 k( 9) = ( 0.0000000 0.2079386 -0.3864195), wk = 0.0133333 k( 10) = ( 0.0000000 0.2079386 -0.1098509), wk = 0.0133333 k( 11) = ( 0.0000000 0.4158772 0.3334354), wk = 0.0133333 k( 12) = ( 0.0000000 0.4158772 0.6100040), wk = 0.0133333 k( 13) = ( 0.0000000 0.4158772 0.8865727), wk = 0.0133333 k( 14) = ( 0.0000000 0.4158772 -0.4962704), wk = 0.0133333 k( 15) = ( 0.0000000 0.4158772 -0.2197018), wk = 0.0133333 k( 16) = ( 0.0000000 0.4158772 0.0568668), wk = 0.0133333 k( 17) = ( 0.2000000 -0.0569075 0.1651646), wk = 0.0133333 k( 18) = ( 0.2000000 -0.0569075 0.4417333), wk = 0.0133333 k( 19) = ( 0.2000000 -0.0569075 0.7183019), wk = 0.0133333 k( 20) = ( 0.2000000 -0.0569075 -0.6645412), wk = 0.0133333 k( 21) = ( 0.2000000 -0.0569075 -0.3879726), wk = 0.0133333 k( 22) = ( 0.2000000 -0.0569075 -0.1114040), wk = 0.0133333 k( 23) = ( 0.2000000 0.1510311 0.3318823), wk = 0.0133333 k( 24) = ( 0.2000000 0.1510311 0.6084510), wk = 0.0133333 k( 25) = ( 0.2000000 0.1510311 0.8850196), wk = 0.0133333 k( 26) = ( 0.2000000 0.1510311 -0.4978235), wk = 0.0133333 k( 27) = ( 0.2000000 0.1510311 -0.2212549), wk = 0.0133333 k( 28) = ( 0.2000000 0.1510311 0.0553137), wk = 0.0133333 k( 29) = ( 0.2000000 0.3589697 0.4986001), wk = 0.0133333 k( 30) = ( 0.2000000 0.3589697 0.7751687), wk = 0.0133333 k( 31) = ( 0.2000000 0.3589697 1.0517373), wk = 0.0133333 k( 32) = ( 0.2000000 0.3589697 -0.3311058), wk = 0.0133333 k( 33) = ( 0.2000000 0.3589697 -0.0545372), wk = 0.0133333 k( 34) = ( 0.2000000 0.3589697 0.2220314), wk = 0.0133333 k( 35) = ( 0.2000000 -0.4727848 -0.1682708), wk = 0.0133333 k( 36) = ( 0.2000000 -0.4727848 0.1082978), wk = 0.0133333 k( 37) = ( 0.2000000 -0.4727848 0.3848665), wk = 0.0133333 k( 38) = ( 0.2000000 -0.4727848 -0.9979767), wk = 0.0133333 k( 39) = ( 0.2000000 -0.4727848 -0.7214080), wk = 0.0133333 k( 40) = ( 0.2000000 -0.4727848 -0.4448394), wk = 0.0133333 k( 41) = ( 0.2000000 -0.2648461 -0.0015531), wk = 0.0133333 k( 42) = ( 0.2000000 -0.2648461 0.2750155), wk = 0.0133333 k( 43) = ( 0.2000000 -0.2648461 0.5515842), wk = 0.0133333 k( 44) = ( 0.2000000 -0.2648461 -0.8312589), wk = 0.0133333 k( 45) = ( 0.2000000 -0.2648461 -0.5546903), wk = 0.0133333 k( 46) = ( 0.2000000 -0.2648461 -0.2781217), wk = 0.0133333 k( 47) = ( 0.4000000 -0.1138151 0.3303293), wk = 0.0133333 k( 48) = ( 0.4000000 -0.1138151 0.6068979), wk = 0.0133333 k( 49) = ( 0.4000000 -0.1138151 0.8834665), wk = 0.0133333 k( 50) = ( 0.4000000 -0.1138151 -0.4993766), wk = 0.0133333 k( 51) = ( 0.4000000 -0.1138151 -0.2228080), wk = 0.0133333 k( 52) = ( 0.4000000 -0.1138151 0.0537606), wk = 0.0133333 k( 53) = ( 0.4000000 0.0941236 0.4970470), wk = 0.0133333 k( 54) = ( 0.4000000 0.0941236 0.7736156), wk = 0.0133333 k( 55) = ( 0.4000000 0.0941236 1.0501842), wk = 0.0133333 k( 56) = ( 0.4000000 0.0941236 -0.3326589), wk = 0.0133333 k( 57) = ( 0.4000000 0.0941236 -0.0560903), wk = 0.0133333 k( 58) = ( 0.4000000 0.0941236 0.2204784), wk = 0.0133333 k( 59) = ( 0.4000000 0.3020622 0.6637647), wk = 0.0133333 k( 60) = ( 0.4000000 0.3020622 0.9403333), wk = 0.0133333 k( 61) = ( 0.4000000 0.3020622 1.2169019), wk = 0.0133333 k( 62) = ( 0.4000000 0.3020622 -0.1659412), wk = 0.0133333 k( 63) = ( 0.4000000 0.3020622 0.1106274), wk = 0.0133333 k( 64) = ( 0.4000000 0.3020622 0.3871961), wk = 0.0133333 k( 65) = ( 0.4000000 -0.5296923 -0.0031062), wk = 0.0133333 k( 66) = ( 0.4000000 -0.5296923 0.2734625), wk = 0.0133333 k( 67) = ( 0.4000000 -0.5296923 0.5500311), wk = 0.0133333 k( 68) = ( 0.4000000 -0.5296923 -0.8328120), wk = 0.0133333 k( 69) = ( 0.4000000 -0.5296923 -0.5562434), wk = 0.0133333 k( 70) = ( 0.4000000 -0.5296923 -0.2796748), wk = 0.0133333 k( 71) = ( 0.4000000 -0.3217537 0.1636116), wk = 0.0133333 k( 72) = ( 0.4000000 -0.3217537 0.4401802), wk = 0.0133333 k( 73) = ( 0.4000000 -0.3217537 0.7167488), wk = 0.0133333 k( 74) = ( 0.4000000 -0.3217537 -0.6660943), wk = 0.0133333 k( 75) = ( 0.4000000 -0.3217537 -0.3895257), wk = 0.0133333 k( 76) = ( 0.4000000 -0.3217537 -0.1129571), 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: 470369 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 106685 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 754, 44) NL pseudopotentials 0.48 Mb ( 377, 84) Each V/rho on FFT grid 0.88 Mb ( 57600) Each G-vector array 0.10 Mb ( 13067) G-vector shells 0.09 Mb ( 11855) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.02 Mb ( 754, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.11 Mb ( 84, 2, 44) Arrays for rho mixing 7.03 Mb ( 57600, 8) Initial potential from superposition of free atoms starting charge 35.99959, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 69.0 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 5.0 total cpu time spent up to now is 49.2 secs total energy = -178.63057455 Ry Harris-Foulkes estimate = -178.66401680 Ry estimated scf accuracy < 0.07408236 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 2.7 total cpu time spent up to now is 69.8 secs total energy = -178.64184308 Ry Harris-Foulkes estimate = -178.65632116 Ry estimated scf accuracy < 0.02599532 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-05, avg # of iterations = 2.4 total cpu time spent up to now is 90.0 secs total energy = -178.64892086 Ry Harris-Foulkes estimate = -178.64993360 Ry estimated scf accuracy < 0.00281654 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-06, avg # of iterations = 2.9 total cpu time spent up to now is 110.6 secs total energy = -178.64956643 Ry Harris-Foulkes estimate = -178.64955727 Ry estimated scf accuracy < 0.00009856 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-07, avg # of iterations = 3.3 total cpu time spent up to now is 131.6 secs total energy = -178.64958660 Ry Harris-Foulkes estimate = -178.64958607 Ry estimated scf accuracy < 0.00000287 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-09, avg # of iterations = 2.2 total cpu time spent up to now is 151.7 secs total energy = -178.64958727 Ry Harris-Foulkes estimate = -178.64958738 Ry estimated scf accuracy < 0.00000027 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-10, avg # of iterations = 2.4 total cpu time spent up to now is 171.5 secs total energy = -178.64958733 Ry Harris-Foulkes estimate = -178.64958733 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-11, avg # of iterations = 2.2 total cpu time spent up to now is 190.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13289 PWs) bands (ev): -98.1242 -98.1242 -98.1237 -98.1237 -12.9781 -12.9781 -12.1796 -12.1796 -12.0189 -12.0189 -11.9820 -11.9820 -2.7798 -2.7798 -2.3902 -2.3902 -2.1442 -2.1442 -1.2464 -1.2464 -0.8922 -0.8922 -0.8259 -0.8259 -0.5224 -0.5224 -0.3820 -0.3820 0.5369 0.5369 0.8369 0.8369 1.0791 1.0791 1.2547 1.2547 6.6018 6.6018 6.6953 6.6953 8.0732 8.0732 8.4818 8.4818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2766 ( 13363 PWs) bands (ev): -98.1241 -98.1241 -98.1237 -98.1237 -12.9044 -12.9044 -12.2274 -12.2274 -12.0491 -12.0491 -11.9940 -11.9940 -2.7325 -2.7325 -2.6332 -2.6332 -1.8001 -1.8001 -1.4571 -1.4571 -1.2263 -1.2263 -0.5160 -0.5160 -0.3463 -0.3463 -0.0014 -0.0014 0.2594 0.2594 0.8113 0.8113 0.8928 0.8928 1.1260 1.1260 7.0984 7.0984 7.2570 7.2570 8.1965 8.1965 8.3593 8.3593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5531 ( 13350 PWs) bands (ev): -98.1240 -98.1240 -98.1238 -98.1238 -12.7182 -12.7182 -12.3451 -12.3451 -12.0996 -12.0996 -12.0397 -12.0397 -2.8456 -2.8456 -2.7524 -2.7524 -1.7486 -1.7486 -1.6408 -1.6408 -1.0701 -1.0701 -0.5298 -0.5298 -0.0497 -0.0497 0.1376 0.1376 0.4504 0.4504 0.6885 0.6885 0.9239 0.9239 0.9688 0.9688 7.6330 7.6330 7.8953 7.8953 8.2080 8.2080 8.2950 8.2950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.8297 ( 13366 PWs) bands (ev): -98.1239 -98.1239 -98.1239 -98.1239 -12.5090 -12.5090 -12.5090 -12.5090 -12.0981 -12.0981 -12.0981 -12.0981 -2.8564 -2.8564 -2.8564 -2.8564 -1.8328 -1.8328 -1.8328 -1.8328 -0.6351 -0.6351 -0.6351 -0.6351 0.0032 0.0032 0.0032 0.0032 0.7281 0.7281 0.7281 0.7281 1.0027 1.0027 1.0027 1.0027 7.4945 7.4945 7.4945 7.4945 8.2352 8.2352 8.2352 8.2352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2079 0.1667 ( 13354 PWs) bands (ev): -98.1241 -98.1241 -98.1237 -98.1237 -12.8992 -12.8992 -12.2482 -12.2482 -12.0316 -12.0316 -11.9992 -11.9992 -2.7215 -2.7215 -2.6326 -2.6326 -1.7831 -1.7831 -1.4280 -1.4280 -1.1689 -1.1689 -0.5404 -0.5404 -0.2229 -0.2229 -0.1085 -0.1085 0.2161 0.2161 0.6944 0.6944 0.9217 0.9217 1.1751 1.1751 7.1332 7.1332 7.2567 7.2567 7.7281 7.7281 8.3313 8.3313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2079 0.4433 ( 13348 PWs) bands (ev): -98.1240 -98.1240 -98.1238 -98.1238 -12.7340 -12.7340 -12.3825 -12.3825 -12.0720 -12.0720 -12.0143 -12.0143 -2.7698 -2.7698 -2.6876 -2.6876 -1.7892 -1.7892 -1.5185 -1.5185 -0.9970 -0.9970 -0.5223 -0.5223 -0.1538 -0.1538 0.0726 0.0726 0.2094 0.2094 0.5958 0.5958 0.8703 0.8703 1.0993 1.0993 7.5197 7.5197 7.8971 7.8971 8.1048 8.1048 8.4768 8.4769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2079 0.7199 ( 13352 PWs) bands (ev): -98.1240 -98.1240 -98.1239 -98.1239 -12.5335 -12.5335 -12.5090 -12.5090 -12.1060 -12.1060 -12.0677 -12.0677 -2.8134 -2.8134 -2.7686 -2.7686 -1.8405 -1.8405 -1.7867 -1.7867 -0.8423 -0.8423 -0.4251 -0.4251 -0.0677 -0.0677 0.0372 0.0372 0.5484 0.5484 0.6847 0.6847 0.8875 0.8875 1.0796 1.0796 7.4845 7.4845 7.7181 7.7181 8.1270 8.1270 8.5567 8.5567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2079-0.6630 ( 13350 PWs) bands (ev): -98.1241 -98.1241 -98.1238 -98.1238 -12.6873 -12.6873 -12.3239 -12.3239 -12.1245 -12.1245 -12.0746 -12.0746 -2.8482 -2.8482 -2.6769 -2.6769 -1.8270 -1.8270 -1.6232 -1.6232 -1.2143 -1.2143 -0.3983 -0.3983 -0.0447 -0.0447 0.1821 0.1821 0.5078 0.5078 0.6075 0.6075 0.7912 0.7912 1.1075 1.1075 7.7101 7.7101 7.9278 7.9278 8.1731 8.1731 8.3088 8.3088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2079-0.3864 ( 13342 PWs) bands (ev): -98.1241 -98.1241 -98.1237 -98.1237 -12.8438 -12.8438 -12.2168 -12.2168 -12.1029 -12.1029 -12.0265 -12.0265 -2.7028 -2.7028 -2.5760 -2.5760 -1.9306 -1.9306 -1.3889 -1.3889 -1.1825 -1.1825 -0.5790 -0.5790 -0.3331 -0.3331 0.0297 0.0297 0.3409 0.3409 0.5819 0.5819 0.8750 0.8750 1.1327 1.1327 7.5818 7.5818 7.7667 7.7667 8.2186 8.2187 8.4467 8.4467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2079-0.1099 ( 13343 PWs) bands (ev): -98.1242 -98.1242 -98.1237 -98.1237 -12.9360 -12.9360 -12.1849 -12.1849 -12.0469 -12.0469 -12.0034 -12.0034 -2.7288 -2.7288 -2.4237 -2.4237 -2.1559 -2.1559 -1.1828 -1.1828 -0.9601 -0.9601 -0.7866 -0.7866 -0.5852 -0.5852 -0.0840 -0.0840 0.3829 0.3829 0.8346 0.8346 0.9053 0.9053 1.1735 1.1735 6.9900 6.9900 7.1051 7.1051 8.1676 8.1676 8.2822 8.2822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4159 0.3334 ( 13343 PWs) bands (ev): -98.1240 -98.1240 -98.1239 -98.1239 -12.6922 -12.6922 -12.4404 -12.4404 -12.0462 -12.0462 -12.0321 -12.0321 -2.6759 -2.6759 -2.6567 -2.6567 -1.7382 -1.7382 -1.4606 -1.4606 -0.9795 -0.9795 -0.5714 -0.5714 -0.3020 -0.3020 -0.0098 -0.0098 0.2808 0.2808 0.4398 0.4398 0.9269 0.9269 1.0895 1.0895 7.4060 7.4060 7.9293 7.9293 8.3495 8.3495 8.6174 8.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4159 0.6100 ( 13346 PWs) bands (ev): -98.1240 -98.1240 -98.1239 -98.1239 -12.6075 -12.6075 -12.4903 -12.4903 -12.0767 -12.0767 -12.0423 -12.0423 -2.7245 -2.7245 -2.6616 -2.6616 -1.7264 -1.7264 -1.6536 -1.6536 -0.9454 -0.9454 -0.5021 -0.5021 -0.1887 -0.1887 -0.0136 -0.0136 0.3816 0.3816 0.4852 0.4852 0.9499 0.9499 1.0635 1.0635 7.3974 7.3974 7.9117 7.9117 8.2715 8.2715 8.6925 8.6926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4159 0.8866 ( 13350 PWs) bands (ev): -98.1241 -98.1241 -98.1238 -98.1238 -12.7220 -12.7220 -12.3031 -12.3031 -12.1215 -12.1215 -12.0647 -12.0647 -2.7964 -2.7964 -2.5818 -2.5818 -1.8331 -1.8331 -1.5115 -1.5115 -1.3096 -1.3096 -0.2574 -0.2574 -0.1717 -0.1717 0.1337 0.1337 0.2485 0.2485 0.6151 0.6151 0.8256 0.8256 1.1233 1.1233 7.4274 7.4274 7.7940 7.7940 8.1396 8.1396 8.2602 8.2602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4159-0.4963 ( 13350 PWs) bands (ev): -98.1242 -98.1242 -98.1237 -98.1237 -12.7932 -12.7932 -12.2020 -12.2020 -12.1599 -12.1599 -12.0485 -12.0485 -2.6788 -2.6788 -2.4382 -2.4382 -2.0518 -2.0518 -1.3679 -1.3679 -1.0434 -1.0434 -0.6786 -0.6786 -0.2152 -0.2152 -0.1359 -0.1359 0.3360 0.3360 0.4437 0.4437 0.7937 0.7937 1.2245 1.2245 7.8278 7.8278 8.0850 8.0850 8.2876 8.2876 8.3493 8.3493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4159-0.2197 ( 13329 PWs) bands (ev): -98.1242 -98.1242 -98.1237 -98.1237 -12.8422 -12.8422 -12.1921 -12.1921 -12.1249 -12.1249 -12.0359 -12.0359 -2.6523 -2.6523 -2.4524 -2.4524 -2.1326 -2.1326 -1.2343 -1.2343 -0.9474 -0.9474 -0.7453 -0.7453 -0.3748 -0.3748 -0.0701 -0.0701 0.2339 0.2339 0.5047 0.5047 0.8929 0.8929 1.2029 1.2029 7.6672 7.6672 7.8606 7.8606 8.0306 8.0306 8.2557 8.2557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4159 0.0569 ( 13346 PWs) bands (ev): -98.1241 -98.1241 -98.1238 -98.1238 -12.8210 -12.8210 -12.2781 -12.2781 -12.0645 -12.0645 -12.0331 -12.0331 -2.7274 -2.7274 -2.6205 -2.6205 -1.8070 -1.8070 -1.3478 -1.3478 -1.2261 -1.2261 -0.4622 -0.4622 -0.2217 -0.2217 -0.0299 -0.0299 0.2005 0.2005 0.7150 0.7150 0.8031 0.8031 1.1274 1.1274 7.2886 7.2886 7.6561 7.6561 7.7855 7.7855 8.1749 8.1750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0569 0.1652 ( 13348 PWs) bands (ev): -98.1242 -98.1242 -98.1237 -98.1237 -12.9266 -12.9266 -12.1841 -12.1841 -12.0569 -12.0569 -12.0058 -12.0058 -2.7159 -2.7159 -2.3914 -2.3914 -2.2062 -2.2062 -1.1497 -1.1497 -0.9537 -0.9537 -0.8257 -0.8257 -0.6010 -0.6010 -0.0158 -0.0158 0.3438 0.3438 0.7821 0.7821 0.9176 0.9176 1.1656 1.1656 7.0772 7.0772 7.2178 7.2178 8.2158 8.2158 8.3296 8.3297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0569 0.4417 ( 13348 PWs) bands (ev): -98.1241 -98.1241 -98.1237 -98.1237 -12.8148 -12.8148 -12.2327 -12.2327 -12.1125 -12.1125 -12.0347 -12.0347 -2.7349 -2.7349 -2.6010 -2.6010 -1.8377 -1.8377 -1.4617 -1.4617 -1.2536 -1.2536 -0.5074 -0.5074 -0.2531 -0.2531 0.0172 0.0172 0.4124 0.4124 0.5462 0.5462 0.8372 0.8372 1.1310 1.1310 7.6989 7.6989 7.8564 7.8564 8.1959 8.1959 8.4761 8.4762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0569 0.7183 ( 13360 PWs) bands (ev): -98.1240 -98.1240 -98.1238 -98.1238 -12.6554 -12.6554 -12.3544 -12.3544 -12.1201 -12.1201 -12.0829 -12.0829 -2.8541 -2.8541 -2.7009 -2.7009 -1.8536 -1.8536 -1.6864 -1.6864 -1.1161 -1.1161 -0.3703 -0.3703 -0.0452 -0.0452 0.1548 0.1548 0.5529 0.5529 0.6361 0.6361 0.8234 0.8234 1.0933 1.0933 7.6186 7.6186 7.8259 7.8259 8.2025 8.2025 8.3092 8.3092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0569-0.6645 ( 13349 PWs) bands (ev): -98.1239 -98.1239 -98.1239 -98.1239 -12.5538 -12.5538 -12.5034 -12.5034 -12.1026 -12.1026 -12.0552 -12.0552 -2.8079 -2.8079 -2.7587 -2.7587 -1.8347 -1.8347 -1.7477 -1.7477 -0.8102 -0.8102 -0.5095 -0.5095 -0.0586 -0.0586 0.0537 0.0537 0.4853 0.4853 0.6616 0.6616 0.8904 0.8904 1.0828 1.0828 7.5280 7.5280 7.7337 7.7337 8.1774 8.1774 8.5139 8.5139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0569-0.3880 ( 13334 PWs) bands (ev): -98.1240 -98.1240 -98.1238 -98.1238 -12.7748 -12.7748 -12.3528 -12.3528 -12.0622 -12.0622 -12.0082 -12.0082 -2.7488 -2.7488 -2.6817 -2.6817 -1.7757 -1.7757 -1.4606 -1.4606 -1.1047 -1.1047 -0.4323 -0.4323 -0.2035 -0.2035 0.0286 0.0286 0.1775 0.1775 0.5916 0.5916 0.8725 0.8725 1.1129 1.1129 7.4953 7.4953 7.8384 7.8384 7.9532 7.9532 8.4349 8.4349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0569-0.1114 ( 13350 PWs) bands (ev): -98.1241 -98.1241 -98.1237 -98.1237 -12.9179 -12.9179 -12.2282 -12.2282 -12.0290 -12.0290 -11.9994 -11.9994 -2.7326 -2.7326 -2.5992 -2.5992 -1.8405 -1.8405 -1.4027 -1.4027 -1.1252 -1.1252 -0.5817 -0.5817 -0.2908 -0.2908 -0.1548 -0.1548 0.2933 0.2933 0.7419 0.7419 0.9344 0.9344 1.1817 1.1817 7.0254 7.0254 7.1316 7.1316 7.7909 7.7909 8.3134 8.3134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1510 0.3319 ( 13344 PWs) bands (ev): -98.1241 -98.1241 -98.1237 -98.1237 -12.8336 -12.8336 -12.2532 -12.2532 -12.0749 -12.0749 -12.0333 -12.0333 -2.7290 -2.7290 -2.5981 -2.5981 -1.8439 -1.8439 -1.3573 -1.3573 -1.1989 -1.1989 -0.4551 -0.4551 -0.2647 -0.2647 -0.0290 -0.0290 0.2024 0.2024 0.6969 0.6969 0.8309 0.8309 1.1374 1.1374 7.3112 7.3112 7.6750 7.6750 7.7568 7.7568 8.1164 8.1164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1510 0.6085 ( 13358 PWs) bands (ev): -98.1240 -98.1240 -98.1238 -98.1238 -12.6561 -12.6561 -12.3824 -12.3824 -12.1087 -12.1087 -12.0635 -12.0635 -2.8513 -2.8513 -2.7050 -2.7050 -1.8911 -1.8911 -1.7108 -1.7108 -1.0196 -1.0196 -0.3391 -0.3391 -0.0422 -0.0422 0.1361 0.1361 0.4274 0.4274 0.7337 0.7337 0.8815 0.8815 1.0108 1.0108 7.4869 7.4869 7.9598 7.9598 8.0945 8.0945 8.3650 8.3650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1510 0.8850 ( 13348 PWs) bands (ev): -98.1240 -98.1240 -98.1239 -98.1239 -12.5440 -12.5440 -12.4753 -12.4753 -12.1043 -12.1043 -12.0905 -12.0905 -2.8409 -2.8409 -2.7954 -2.7954 -1.9470 -1.9470 -1.9042 -1.9042 -0.6552 -0.6552 -0.4557 -0.4557 0.0233 0.0233 0.0842 0.0842 0.6622 0.6622 0.7431 0.7431 0.9222 0.9222 0.9555 0.9555 7.6367 7.6367 7.7817 7.7817 8.0142 8.0142 8.0347 8.0347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1510-0.4978 ( 13354 PWs) bands (ev): -98.1241 -98.1241 -98.1238 -98.1238 -12.7319 -12.7319 -12.3262 -12.3262 -12.0995 -12.0995 -12.0480 -12.0480 -2.8148 -2.8148 -2.6519 -2.6519 -1.8145 -1.8145 -1.5300 -1.5300 -1.2330 -1.2330 -0.3349 -0.3349 -0.1462 -0.1462 0.1094 0.1094 0.2943 0.2943 0.6994 0.6994 0.8517 0.8517 1.0670 1.0670 7.3997 7.3997 7.8873 7.8873 8.0818 8.0818 8.4391 8.4391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1510-0.2213 ( 13330 PWs) bands (ev): -98.1241 -98.1241 -98.1237 -98.1237 -12.8848 -12.8848 -12.2159 -12.2159 -12.0591 -12.0591 -12.0276 -12.0276 -2.6993 -2.6993 -2.5605 -2.5605 -1.9587 -1.9587 -1.2368 -1.2368 -1.0417 -1.0417 -0.6089 -0.6089 -0.3702 -0.3702 -0.0512 -0.0512 0.2059 0.2059 0.7422 0.7422 0.8396 0.8396 1.1412 1.1412 7.2015 7.2015 7.4963 7.4963 7.6014 7.6014 8.0024 8.0024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1510 0.0553 ( 13338 PWs) bands (ev): -98.1242 -98.1242 -98.1237 -98.1237 -12.9257 -12.9257 -12.1855 -12.1855 -12.0473 -12.0473 -12.0216 -12.0216 -2.7052 -2.7052 -2.5116 -2.5116 -2.0593 -2.0593 -1.0840 -1.0840 -0.8703 -0.8703 -0.7408 -0.7408 -0.4864 -0.4864 -0.2389 -0.2389 0.3711 0.3711 0.8349 0.8349 0.8661 0.8661 1.0795 1.0795 7.0055 7.0055 7.2270 7.2270 7.7135 7.7135 7.8939 7.8939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3590 0.4986 ( 13346 PWs) bands (ev): -98.1240 -98.1240 -98.1239 -98.1239 -12.6353 -12.6353 -12.4486 -12.4486 -12.0837 -12.0837 -12.0486 -12.0486 -2.7409 -2.7409 -2.6606 -2.6606 -1.7680 -1.7680 -1.6397 -1.6397 -1.0039 -1.0039 -0.4161 -0.4161 -0.2008 -0.2008 0.0177 0.0177 0.3754 0.3754 0.5448 0.5448 0.9188 0.9188 1.0734 1.0734 7.3388 7.3388 7.9748 7.9748 8.1596 8.1596 8.5779 8.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3590 0.7752 ( 13353 PWs) bands (ev): -98.1240 -98.1240 -98.1239 -98.1239 -12.5930 -12.5930 -12.4466 -12.4466 -12.1003 -12.1003 -12.0733 -12.0733 -2.8341 -2.8341 -2.7580 -2.7580 -1.9162 -1.9162 -1.8079 -1.8079 -0.7821 -0.7821 -0.4412 -0.4412 -0.0091 -0.0091 0.0963 0.0963 0.5056 0.5056 0.7271 0.7271 0.9077 0.9077 1.0131 1.0131 7.5403 7.5403 7.8559 7.8559 8.1399 8.1399 8.2217 8.2218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3590 1.0517 ( 13348 PWs) bands (ev): -98.1241 -98.1241 -98.1238 -98.1238 -12.7096 -12.7096 -12.2955 -12.2955 -12.1408 -12.1408 -12.0639 -12.0639 -2.8466 -2.8466 -2.5846 -2.5846 -1.8228 -1.8228 -1.5810 -1.5810 -1.3688 -1.3688 -0.2656 -0.2656 -0.0736 -0.0736 0.1631 0.1631 0.4132 0.4132 0.5518 0.5518 0.7995 0.7995 1.1107 1.1107 7.6622 7.6622 7.8541 7.8541 8.2126 8.2126 8.5216 8.5216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3590-0.3311 ( 13330 PWs) bands (ev): -98.1242 -98.1242 -98.1237 -98.1237 -12.8125 -12.8125 -12.2038 -12.2038 -12.1314 -12.1314 -12.0572 -12.0572 -2.6488 -2.6488 -2.4843 -2.4843 -2.0662 -2.0662 -1.2103 -1.2103 -0.9845 -0.9845 -0.5873 -0.5873 -0.2967 -0.2967 -0.1281 -0.1281 0.1422 0.1422 0.4716 0.4716 0.8731 0.8731 1.2051 1.2051 7.4777 7.4777 7.7953 7.7953 7.9017 7.9017 8.1973 8.1973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3590-0.0545 ( 13340 PWs) bands (ev): -98.1242 -98.1242 -98.1237 -98.1237 -12.8583 -12.8583 -12.1956 -12.1956 -12.1109 -12.1109 -12.0360 -12.0360 -2.6320 -2.6320 -2.5633 -2.5633 -2.0244 -2.0244 -1.0003 -1.0003 -0.8591 -0.8591 -0.6198 -0.6198 -0.4343 -0.4343 -0.1100 -0.1100 0.1110 0.1110 0.5770 0.5770 0.8635 0.8635 1.0880 1.0880 7.2952 7.2952 7.4469 7.4469 7.6259 7.6259 7.9135 7.9135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3590 0.2220 ( 13322 PWs) bands (ev): -98.1241 -98.1241 -98.1238 -98.1238 -12.7955 -12.7955 -12.2925 -12.2925 -12.0966 -12.0966 -12.0240 -12.0240 -2.6599 -2.6599 -2.5816 -2.5816 -1.8245 -1.8245 -1.2214 -1.2214 -1.1601 -1.1601 -0.5587 -0.5587 -0.2215 -0.2215 -0.0682 -0.0682 0.2453 0.2453 0.6641 0.6641 0.7712 0.7712 1.0300 1.0300 7.0816 7.0816 7.6536 7.6536 7.7924 7.7924 8.1150 8.1150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4728-0.1683 ( 13360 PWs) bands (ev): -98.1240 -98.1240 -98.1239 -98.1239 -12.6906 -12.6906 -12.4127 -12.4127 -12.0814 -12.0814 -12.0222 -12.0222 -2.7867 -2.7867 -2.7003 -2.7003 -1.8016 -1.8016 -1.5791 -1.5791 -0.8837 -0.8837 -0.6109 -0.6109 -0.0973 -0.0973 0.0915 0.0915 0.2562 0.2562 0.6080 0.6080 0.8720 0.8720 1.0911 1.0911 7.5465 7.5465 7.8779 7.8779 8.2269 8.2269 8.5123 8.5124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4728 0.1083 ( 13350 PWs) bands (ev): -98.1241 -98.1241 -98.1238 -98.1238 -12.7767 -12.7767 -12.2710 -12.2710 -12.1107 -12.1107 -12.0404 -12.0404 -2.8002 -2.8002 -2.6556 -2.6556 -1.7300 -1.7300 -1.5207 -1.5207 -1.3439 -1.3439 -0.4318 -0.4318 -0.1544 -0.1544 0.0905 0.0905 0.4294 0.4294 0.5936 0.5936 0.8437 0.8437 1.0774 1.0774 7.6603 7.6603 7.9455 7.9455 8.0975 8.0975 8.5481 8.5481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4728 0.3849 ( 13330 PWs) bands (ev): -98.1242 -98.1242 -98.1237 -98.1237 -12.7939 -12.7939 -12.2067 -12.2067 -12.1421 -12.1421 -12.0629 -12.0629 -2.5894 -2.5894 -2.4533 -2.4533 -2.1623 -2.1623 -1.1896 -1.1896 -0.9641 -0.9641 -0.7076 -0.7076 -0.3383 -0.3383 -0.2565 -0.2565 0.2890 0.2890 0.5182 0.5182 0.7619 0.7619 1.2539 1.2539 7.6256 7.6256 8.1956 8.1956 8.2750 8.2750 8.4706 8.4706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4728-0.9980 ( 13320 PWs) bands (ev): -98.1242 -98.1242 -98.1237 -98.1237 -12.7827 -12.7827 -12.2170 -12.2170 -12.1328 -12.1328 -12.0813 -12.0813 -2.6018 -2.6018 -2.4981 -2.4981 -2.0782 -2.0782 -1.1079 -1.1079 -0.9810 -0.9810 -0.5394 -0.5394 -0.3180 -0.3180 -0.1551 -0.1551 0.1007 0.1007 0.4323 0.4323 0.8465 0.8465 1.1920 1.1920 7.3156 7.3156 7.7070 7.7070 7.9063 7.9063 8.4877 8.4878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4728-0.7214 ( 13328 PWs) bands (ev): -98.1241 -98.1241 -98.1238 -98.1238 -12.7223 -12.7223 -12.3286 -12.3286 -12.1381 -12.1381 -12.0320 -12.0320 -2.6465 -2.6465 -2.5600 -2.5600 -1.8090 -1.8090 -1.3541 -1.3541 -1.1981 -1.1981 -0.4122 -0.4122 -0.2460 -0.2460 -0.0450 -0.0450 0.3274 0.3274 0.6203 0.6203 0.7847 0.7847 0.9845 0.9845 7.0683 7.0683 7.6220 7.6220 7.8901 7.8901 8.4239 8.4239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4728-0.4448 ( 13326 PWs) bands (ev): -98.1240 -98.1240 -98.1239 -98.1239 -12.5866 -12.5866 -12.5214 -12.5214 -12.1042 -12.1042 -12.0087 -12.0087 -2.7015 -2.7015 -2.5465 -2.5465 -1.7064 -1.7064 -1.5065 -1.5065 -1.1331 -1.1331 -0.5516 -0.5516 -0.1427 -0.1427 -0.0296 -0.0296 0.3220 0.3220 0.3957 0.3957 0.8965 0.8965 1.0814 1.0814 7.2729 7.2729 8.0093 8.0093 8.2579 8.2579 8.4882 8.4882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2648-0.0016 ( 13345 PWs) bands (ev): -98.1241 -98.1241 -98.1237 -98.1237 -12.8738 -12.8738 -12.2467 -12.2467 -12.0600 -12.0600 -12.0001 -12.0001 -2.7240 -2.7240 -2.6881 -2.6881 -1.7217 -1.7217 -1.4805 -1.4805 -1.3065 -1.3065 -0.4444 -0.4444 -0.2744 -0.2744 0.0489 0.0489 0.2102 0.2102 0.7843 0.7843 0.8772 0.8772 1.0827 1.0827 7.2263 7.2263 7.4719 7.4719 8.2401 8.2401 8.3213 8.3213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2648 0.2750 ( 13326 PWs) bands (ev): -98.1242 -98.1242 -98.1237 -98.1237 -12.8612 -12.8612 -12.1962 -12.1962 -12.1040 -12.1040 -12.0264 -12.0264 -2.6339 -2.6339 -2.4152 -2.4152 -2.2316 -2.2316 -1.0987 -1.0987 -1.0728 -1.0728 -0.8103 -0.8103 -0.5639 -0.5639 0.0509 0.0509 0.3893 0.3893 0.5671 0.5671 0.8054 0.8054 1.1848 1.1848 7.6575 7.6575 7.7074 7.7074 8.5929 8.5929 8.6984 8.6984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2648 0.5516 ( 13344 PWs) bands (ev): -98.1241 -98.1241 -98.1237 -98.1237 -12.7736 -12.7736 -12.2294 -12.2294 -12.1269 -12.1269 -12.0777 -12.0777 -2.6250 -2.6250 -2.5656 -2.5656 -2.0124 -2.0124 -1.2459 -1.2459 -1.1920 -1.1920 -0.5573 -0.5573 -0.2690 -0.2690 -0.1070 -0.1070 0.2839 0.2839 0.5557 0.5557 0.7409 0.7409 1.2342 1.2342 7.6710 7.6710 8.1261 8.1261 8.2609 8.2609 8.5440 8.5440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2648-0.8313 ( 13353 PWs) bands (ev): -98.1241 -98.1241 -98.1238 -98.1238 -12.6682 -12.6682 -12.3471 -12.3471 -12.1287 -12.1287 -12.0767 -12.0767 -2.6989 -2.6989 -2.6564 -2.6564 -1.8409 -1.8409 -1.5333 -1.5333 -1.2056 -1.2056 -0.3429 -0.3429 -0.1622 -0.1622 0.0788 0.0788 0.3823 0.3823 0.5973 0.5973 0.8611 0.8611 1.0539 1.0539 7.4201 7.4201 7.7293 7.7293 8.0267 8.0267 8.3085 8.3085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2648-0.5547 ( 13348 PWs) bands (ev): -98.1240 -98.1240 -98.1239 -98.1239 -12.5594 -12.5594 -12.5369 -12.5369 -12.1109 -12.1109 -12.0119 -12.0119 -2.7374 -2.7374 -2.5965 -2.5965 -1.7731 -1.7731 -1.5331 -1.5331 -1.0846 -1.0846 -0.5261 -0.5261 -0.0606 -0.0606 0.0111 0.0111 0.3236 0.3236 0.4259 0.4259 0.8638 0.8638 1.1203 1.1203 7.4106 7.4106 7.9389 7.9389 8.0627 8.0627 8.7185 8.7185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2648-0.2781 ( 13333 PWs) bands (ev): -98.1240 -98.1240 -98.1238 -98.1238 -12.7652 -12.7652 -12.3784 -12.3784 -12.0658 -12.0658 -11.9896 -11.9896 -2.7461 -2.7461 -2.6348 -2.6348 -1.8124 -1.8124 -1.4411 -1.4411 -1.0267 -1.0267 -0.4585 -0.4585 -0.1504 -0.1504 -0.0378 -0.0378 0.1268 0.1268 0.4602 0.4602 0.9006 0.9006 1.1408 1.1408 7.7562 7.7562 7.8317 7.8317 7.9871 7.9871 8.0973 8.0973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1138 0.3303 ( 13333 PWs) bands (ev): -98.1242 -98.1242 -98.1237 -98.1237 -12.8272 -12.8272 -12.1859 -12.1859 -12.1459 -12.1459 -12.0391 -12.0391 -2.6089 -2.6089 -2.3810 -2.3810 -2.2405 -2.2405 -1.1521 -1.1521 -0.9063 -0.9063 -0.8255 -0.8255 -0.4307 -0.4307 -0.1465 -0.1465 0.3244 0.3244 0.4443 0.4443 0.8500 0.8500 1.2269 1.2269 7.8768 7.8768 7.9299 7.9299 8.2040 8.2040 8.4292 8.4292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1138 0.6069 ( 13344 PWs) bands (ev): -98.1241 -98.1241 -98.1237 -98.1237 -12.7672 -12.7672 -12.2306 -12.2306 -12.1522 -12.1522 -12.0568 -12.0568 -2.7537 -2.7537 -2.4870 -2.4870 -1.8927 -1.8927 -1.4752 -1.4752 -1.2525 -1.2525 -0.4721 -0.4721 -0.1383 -0.1383 0.0369 0.0369 0.2743 0.2743 0.4596 0.4596 0.8077 0.8077 1.1942 1.1942 7.7207 7.7207 7.9186 7.9186 8.2339 8.2339 8.3367 8.3367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1138 0.8835 ( 13350 PWs) bands (ev): -98.1240 -98.1240 -98.1238 -98.1238 -12.6834 -12.6834 -12.3702 -12.3702 -12.1000 -12.1000 -12.0605 -12.0605 -2.7771 -2.7771 -2.6347 -2.6347 -1.8231 -1.8231 -1.5916 -1.5916 -1.1446 -1.1446 -0.2884 -0.2884 -0.1934 -0.1934 0.0679 0.0679 0.3260 0.3260 0.6582 0.6582 0.8393 0.8393 1.0939 1.0939 7.3158 7.3158 7.8428 7.8428 8.1533 8.1534 8.3801 8.3803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1138-0.4994 ( 13344 PWs) bands (ev): -98.1239 -98.1239 -98.1239 -98.1239 -12.5748 -12.5748 -12.5450 -12.5450 -12.0631 -12.0631 -12.0333 -12.0333 -2.7007 -2.7007 -2.6510 -2.6510 -1.7001 -1.7001 -1.6022 -1.6022 -0.8253 -0.8253 -0.6954 -0.6954 -0.1520 -0.1520 -0.0904 -0.0904 0.3523 0.3523 0.4229 0.4229 0.9699 0.9699 1.0606 1.0606 7.5860 7.5860 7.6830 7.6830 8.5911 8.5911 8.9252 8.9254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1138-0.2228 ( 13341 PWs) bands (ev): -98.1240 -98.1240 -98.1238 -98.1238 -12.7561 -12.7561 -12.3703 -12.3703 -12.0441 -12.0441 -12.0345 -12.0345 -2.6890 -2.6890 -2.6576 -2.6576 -1.7595 -1.7595 -1.3946 -1.3946 -1.1201 -1.1201 -0.4754 -0.4754 -0.2991 -0.2991 0.0155 0.0155 0.2292 0.2292 0.5307 0.5307 0.8829 0.8829 1.1056 1.1056 7.3154 7.3154 7.8604 7.8604 8.0732 8.0732 8.4329 8.4330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1138 0.0538 ( 13352 PWs) bands (ev): -98.1241 -98.1241 -98.1237 -98.1237 -12.8417 -12.8417 -12.2319 -12.2319 -12.0866 -12.0866 -12.0337 -12.0337 -2.7219 -2.7219 -2.5695 -2.5695 -1.8989 -1.8989 -1.3549 -1.3549 -1.1518 -1.1518 -0.4732 -0.4732 -0.3121 -0.3121 -0.0228 -0.0228 0.2022 0.2022 0.6465 0.6465 0.8703 0.8703 1.1505 1.1505 7.3616 7.3616 7.7142 7.7142 7.7835 7.7835 8.0847 8.0847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0941 0.4970 ( 13345 PWs) bands (ev): -98.1241 -98.1241 -98.1237 -98.1237 -12.7533 -12.7533 -12.2508 -12.2508 -12.1437 -12.1437 -12.0606 -12.0606 -2.7787 -2.7787 -2.5173 -2.5173 -1.8473 -1.8473 -1.4773 -1.4773 -1.3347 -1.3347 -0.3821 -0.3821 -0.1287 -0.1287 0.1004 0.1004 0.2531 0.2531 0.4890 0.4890 0.8210 0.8210 1.1713 1.1713 7.6295 7.6295 7.8526 7.8526 8.1942 8.1942 8.2949 8.2949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0941 0.7736 ( 13342 PWs) bands (ev): -98.1240 -98.1240 -98.1238 -98.1238 -12.6417 -12.6417 -12.3797 -12.3797 -12.1194 -12.1194 -12.0707 -12.0707 -2.8708 -2.8708 -2.7039 -2.7039 -1.9134 -1.9134 -1.7593 -1.7593 -1.0201 -1.0201 -0.2797 -0.2797 -0.0355 -0.0355 0.1413 0.1413 0.5261 0.5261 0.7162 0.7162 0.8775 0.8775 0.9933 0.9933 7.5585 7.5585 7.9456 7.9456 8.0848 8.0848 8.2110 8.2110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0941 1.0502 ( 13352 PWs) bands (ev): -98.1240 -98.1240 -98.1239 -98.1239 -12.5586 -12.5586 -12.5103 -12.5103 -12.0843 -12.0843 -12.0627 -12.0627 -2.7739 -2.7739 -2.7279 -2.7279 -1.8111 -1.8111 -1.7827 -1.7827 -0.7902 -0.7902 -0.4982 -0.4982 -0.0773 -0.0773 0.0262 0.0262 0.4540 0.4540 0.5696 0.5696 0.9447 0.9447 1.0657 1.0657 7.5295 7.5295 7.7846 7.7846 8.1797 8.1797 8.6389 8.6389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0941-0.3327 ( 13349 PWs) bands (ev): -98.1241 -98.1241 -98.1238 -98.1238 -12.7401 -12.7401 -12.3524 -12.3524 -12.0897 -12.0897 -12.0307 -12.0307 -2.6829 -2.6829 -2.5932 -2.5932 -1.7636 -1.7636 -1.3817 -1.3817 -1.1799 -1.1799 -0.4515 -0.4515 -0.2849 -0.2849 -0.0280 -0.0280 0.3027 0.3027 0.5955 0.5955 0.8253 0.8253 1.0586 1.0586 7.1242 7.1242 7.8429 7.8429 8.0231 8.0231 8.2892 8.2892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0941-0.0561 ( 13338 PWs) bands (ev): -98.1241 -98.1241 -98.1237 -98.1237 -12.8472 -12.8472 -12.2225 -12.2225 -12.1064 -12.1064 -12.0265 -12.0265 -2.6478 -2.6478 -2.5805 -2.5805 -1.9397 -1.9397 -1.0743 -1.0743 -0.9778 -0.9778 -0.6310 -0.6310 -0.3088 -0.3088 -0.0576 -0.0576 0.1515 0.1515 0.6510 0.6510 0.8115 0.8115 1.0285 1.0285 7.1924 7.1924 7.4390 7.4390 7.5912 7.5913 7.9156 7.9157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0941 0.2205 ( 13324 PWs) bands (ev): -98.1242 -98.1242 -98.1237 -98.1237 -12.8415 -12.8415 -12.1886 -12.1886 -12.1203 -12.1203 -12.0519 -12.0519 -2.6029 -2.6029 -2.5144 -2.5144 -2.1156 -2.1156 -1.0139 -1.0139 -0.8227 -0.8227 -0.6817 -0.6817 -0.4306 -0.4306 -0.1315 -0.1315 0.0499 0.0499 0.5062 0.5062 0.8887 0.8887 1.1812 1.1812 7.3785 7.3785 7.6344 7.6344 7.8483 7.8484 8.0744 8.0744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3021 0.6638 ( 13358 PWs) bands (ev): -98.1240 -98.1240 -98.1239 -98.1239 -12.5936 -12.5936 -12.4257 -12.4257 -12.1095 -12.1095 -12.0872 -12.0872 -2.8410 -2.8410 -2.7463 -2.7463 -1.8645 -1.8645 -1.7785 -1.7785 -0.9451 -0.9451 -0.3436 -0.3436 -0.0654 -0.0654 0.0626 0.0626 0.5874 0.5874 0.7150 0.7150 0.8597 0.8597 1.0762 1.0762 7.4891 7.4891 7.6916 7.6916 8.1755 8.1755 8.4277 8.4278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3021 0.9403 ( 13355 PWs) bands (ev): -98.1240 -98.1240 -98.1239 -98.1239 -12.5652 -12.5652 -12.4534 -12.4534 -12.1057 -12.1057 -12.0908 -12.0908 -2.8543 -2.8543 -2.7866 -2.7866 -1.8753 -1.8753 -1.8237 -1.8237 -0.8282 -0.8282 -0.4103 -0.4103 -0.0337 -0.0337 0.0529 0.0529 0.6506 0.6506 0.7363 0.7363 0.8851 0.8851 1.0553 1.0553 7.5061 7.5061 7.6378 7.6378 8.1684 8.1684 8.3232 8.3232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3021 1.2169 ( 13354 PWs) bands (ev): -98.1241 -98.1241 -98.1238 -98.1238 -12.7057 -12.7057 -12.3171 -12.3171 -12.1284 -12.1284 -12.0675 -12.0675 -2.7053 -2.7053 -2.5869 -2.5869 -1.8538 -1.8538 -1.4514 -1.4514 -1.2288 -1.2288 -0.3516 -0.3516 -0.1865 -0.1865 0.0625 0.0625 0.2946 0.2946 0.5831 0.5831 0.8248 0.8248 1.0799 1.0799 7.3216 7.3216 7.7005 7.7005 7.9626 7.9626 8.2960 8.2960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3021-0.1659 ( 13321 PWs) bands (ev): -98.1242 -98.1242 -98.1237 -98.1237 -12.8094 -12.8094 -12.2132 -12.2132 -12.1597 -12.1597 -12.0329 -12.0329 -2.6219 -2.6219 -2.5766 -2.5766 -1.9422 -1.9422 -0.9454 -0.9454 -0.8814 -0.8814 -0.5230 -0.5230 -0.3414 -0.3414 -0.1433 -0.1433 0.0966 0.0966 0.4783 0.4783 0.8115 0.8115 1.0117 1.0117 7.0619 7.0619 7.2805 7.2805 7.6478 7.6478 8.0038 8.0038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3021 0.1106 ( 13323 PWs) bands (ev): -98.1242 -98.1242 -98.1237 -98.1237 -12.8202 -12.8202 -12.2011 -12.2011 -12.1647 -12.1647 -12.0283 -12.0283 -2.6363 -2.6363 -2.5814 -2.5814 -1.9345 -1.9345 -0.8706 -0.8706 -0.8117 -0.8117 -0.5399 -0.5399 -0.3671 -0.3671 -0.1416 -0.1416 0.0327 0.0327 0.4741 0.4741 0.8058 0.8058 1.0032 1.0032 7.0322 7.0322 7.2992 7.2992 7.6045 7.6045 7.8089 7.8089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3021 0.3872 ( 13330 PWs) bands (ev): -98.1241 -98.1241 -98.1238 -98.1238 -12.7315 -12.7315 -12.2920 -12.2920 -12.1346 -12.1346 -12.0606 -12.0606 -2.6695 -2.6695 -2.5642 -2.5642 -1.8837 -1.8837 -1.3447 -1.3447 -1.2035 -1.2035 -0.3914 -0.3914 -0.2206 -0.2206 0.0130 0.0130 0.2738 0.2738 0.5456 0.5456 0.8202 0.8202 1.0690 1.0690 7.2523 7.2523 7.6056 7.6056 7.8769 7.8769 8.3209 8.3209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5297-0.0031 ( 13346 PWs) bands (ev): -98.1240 -98.1240 -98.1239 -98.1239 -12.6317 -12.6317 -12.4047 -12.4047 -12.1081 -12.1081 -12.0655 -12.0655 -2.8738 -2.8738 -2.7958 -2.7958 -1.8177 -1.8177 -1.7333 -1.7333 -0.8427 -0.8427 -0.5991 -0.5991 -0.0161 -0.0161 0.1250 0.1250 0.5827 0.5827 0.7204 0.7204 0.9394 0.9394 1.0026 1.0026 7.6310 7.6310 7.6867 7.6867 8.0952 8.0952 8.3613 8.3613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5297 0.2735 ( 13371 PWs) bands (ev): -98.1241 -98.1241 -98.1238 -98.1238 -12.7183 -12.7183 -12.2817 -12.2817 -12.1164 -12.1164 -12.0963 -12.0963 -2.7443 -2.7443 -2.6300 -2.6300 -1.8572 -1.8572 -1.4627 -1.4627 -1.2619 -1.2619 -0.4805 -0.4805 -0.1109 -0.1109 0.1892 0.1892 0.2959 0.2959 0.5192 0.5192 0.8050 0.8050 1.1705 1.1705 7.8114 7.8114 7.8682 7.8682 8.2028 8.2028 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 = 0.4000-0.5297 0.5500 ( 13302 PWs) bands (ev): -98.1242 -98.1242 -98.1237 -98.1237 -12.7804 -12.7804 -12.2187 -12.2187 -12.1331 -12.1331 -12.0854 -12.0854 -2.5718 -2.5718 -2.5052 -2.5052 -2.0931 -2.0931 -0.9526 -0.9526 -0.8758 -0.8758 -0.5376 -0.5376 -0.3999 -0.3999 -0.2071 -0.2071 0.0197 0.0197 0.4230 0.4230 0.8340 0.8340 1.1668 1.1668 7.1484 7.1484 7.5947 7.5947 7.8595 7.8595 8.3692 8.3692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5297-0.8328 ( 13286 PWs) bands (ev): -98.1242 -98.1242 -98.1237 -98.1237 -12.7898 -12.7898 -12.2185 -12.2185 -12.1785 -12.1785 -12.0336 -12.0336 -2.6316 -2.6316 -2.5596 -2.5596 -1.9237 -1.9237 -0.9242 -0.9242 -0.8640 -0.8640 -0.4207 -0.4207 -0.3771 -0.3771 -0.1924 -0.1924 0.1054 0.1054 0.4214 0.4214 0.7939 0.7939 1.0008 1.0008 7.0031 7.0031 7.1607 7.1607 7.7154 7.7154 7.9475 7.9475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.5297-0.5562 ( 13317 PWs) bands (ev): -98.1241 -98.1241 -98.1238 -98.1238 -12.7101 -12.7101 -12.3359 -12.3359 -12.1609 -12.1609 -12.0183 -12.0183 -2.6242 -2.6242 -2.5301 -2.5301 -1.7705 -1.7705 -1.3784 -1.3784 -1.1747 -1.1747 -0.4100 -0.4100 -0.2484 -0.2484 -0.0718 -0.0718 0.3491 0.3491 0.6217 0.6217 0.8080 0.8080 0.8716 0.8716 6.9766 6.9766 7.4822 7.4822 7.9643 7.9643 8.5671 8.5672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5297-0.2797 ( 13353 PWs) bands (ev): -98.1240 -98.1240 -98.1239 -98.1239 -12.5617 -12.5617 -12.5004 -12.5004 -12.1182 -12.1182 -12.0395 -12.0395 -2.7494 -2.7494 -2.6853 -2.6853 -1.7796 -1.7796 -1.6394 -1.6394 -1.0851 -1.0851 -0.3536 -0.3536 -0.1271 -0.1271 0.0004 0.0004 0.4506 0.4506 0.5770 0.5770 0.8603 0.8603 1.0898 1.0898 7.4032 7.4032 7.8143 7.8143 8.1052 8.1052 8.5624 8.5624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3218 0.1636 ( 13349 PWs) bands (ev): -98.1241 -98.1241 -98.1237 -98.1237 -12.7840 -12.7840 -12.2512 -12.2512 -12.1199 -12.1199 -12.0441 -12.0441 -2.7730 -2.7730 -2.6176 -2.6176 -1.7716 -1.7716 -1.5069 -1.5069 -1.3183 -1.3183 -0.4634 -0.4634 -0.1869 -0.1869 0.0634 0.0634 0.4477 0.4477 0.5431 0.5431 0.7965 0.7965 1.1298 1.1298 7.7900 7.7900 7.9194 7.9194 8.1632 8.1632 8.5144 8.5144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3218 0.4402 ( 13325 PWs) bands (ev): -98.1242 -98.1242 -98.1237 -98.1237 -12.7935 -12.7935 -12.2036 -12.2036 -12.1416 -12.1416 -12.0686 -12.0686 -2.5501 -2.5501 -2.4315 -2.4315 -2.2240 -2.2240 -1.0989 -1.0989 -0.8646 -0.8646 -0.7564 -0.7564 -0.4189 -0.4189 -0.2879 -0.2879 0.2440 0.2440 0.4950 0.4950 0.7869 0.7869 1.2615 1.2615 7.5385 7.5385 8.1351 8.1352 8.2130 8.2130 8.5570 8.5570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3218 0.7167 ( 13322 PWs) bands (ev): -98.1241 -98.1241 -98.1237 -98.1237 -12.7761 -12.7761 -12.2289 -12.2289 -12.1357 -12.1357 -12.0745 -12.0745 -2.6249 -2.6249 -2.5170 -2.5170 -2.0209 -2.0209 -1.1474 -1.1474 -1.0468 -1.0468 -0.4812 -0.4812 -0.2853 -0.2853 -0.1020 -0.1020 0.1373 0.1373 0.4359 0.4359 0.8446 0.8446 1.1507 1.1507 7.2946 7.2946 7.5766 7.5766 7.8521 7.8521 8.4314 8.4314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3218-0.6661 ( 13338 PWs) bands (ev): -98.1241 -98.1241 -98.1238 -98.1238 -12.7009 -12.7009 -12.3642 -12.3642 -12.1334 -12.1334 -12.0234 -12.0234 -2.6551 -2.6551 -2.5487 -2.5487 -1.7502 -1.7502 -1.4210 -1.4210 -1.2142 -1.2142 -0.4099 -0.4099 -0.2508 -0.2508 -0.0440 -0.0440 0.3421 0.3421 0.6023 0.6023 0.8149 0.8149 0.9729 0.9729 7.0486 7.0486 7.7405 7.7405 7.9592 7.9592 8.4669 8.4669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3218-0.3895 ( 13325 PWs) bands (ev): -98.1240 -98.1240 -98.1239 -98.1239 -12.5600 -12.5600 -12.5526 -12.5526 -12.0968 -12.0968 -12.0094 -12.0094 -2.7162 -2.7162 -2.5715 -2.5715 -1.7442 -1.7442 -1.5094 -1.5094 -1.0457 -1.0457 -0.5947 -0.5947 -0.1127 -0.1127 -0.0237 -0.0237 0.3026 0.3026 0.3897 0.3897 0.8996 0.8996 1.1043 1.1043 7.3895 7.3895 7.9053 7.9053 8.2582 8.2582 8.7025 8.7025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3218-0.1130 ( 13352 PWs) bands (ev): -98.1240 -98.1240 -98.1238 -98.1238 -12.7151 -12.7151 -12.3798 -12.3798 -12.0831 -12.0831 -12.0262 -12.0262 -2.8031 -2.8031 -2.7158 -2.7158 -1.7961 -1.7961 -1.5782 -1.5782 -0.9850 -0.9850 -0.5329 -0.5329 -0.0932 -0.0932 0.0994 0.0994 0.2807 0.2807 0.6804 0.6804 0.8573 0.8573 1.0637 1.0637 7.5014 7.5014 7.9295 7.9295 8.1551 8.1551 8.4948 8.4948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.2586 ev ! total energy = -178.64958733 Ry Harris-Foulkes estimate = -178.64958733 Ry estimated scf accuracy < 4.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -73.39879145 Ry hartree contribution = 40.11764254 Ry xc contribution = -46.23917339 Ry ewald contribution = -99.12926503 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file BeBr2.save init_run : 6.37s CPU 6.52s WALL ( 1 calls) electrons : 182.03s CPU 183.43s WALL ( 1 calls) Called by init_run: wfcinit : 5.52s CPU 5.60s WALL ( 1 calls) potinit : 0.27s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 131.46s CPU 132.54s WALL ( 9 calls) sum_band : 49.26s CPU 49.53s WALL ( 9 calls) v_of_rho : 0.43s CPU 0.43s WALL ( 9 calls) v_h : 0.04s CPU 0.04s WALL ( 9 calls) v_xc : 0.39s CPU 0.39s WALL ( 9 calls) newd : 0.51s CPU 0.55s WALL ( 9 calls) mix_rho : 0.20s CPU 0.20s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.42s WALL ( 1444 calls) cegterg : 128.52s CPU 129.27s WALL ( 684 calls) Called by sum_band: sum_band:bec : 0.36s CPU 0.34s WALL ( 684 calls) addusdens : 0.68s CPU 0.69s WALL ( 9 calls) Called by *egterg: h_psi : 106.75s CPU 107.43s WALL ( 2738 calls) s_psi : 1.72s CPU 1.76s WALL ( 2738 calls) g_psi : 0.25s CPU 0.25s WALL ( 1978 calls) cdiaghg : 11.35s CPU 11.46s WALL ( 2586 calls) cegterg:over : 3.97s CPU 3.92s WALL ( 1978 calls) cegterg:upda : 3.66s CPU 3.75s WALL ( 1978 calls) cegterg:last : 1.15s CPU 1.13s WALL ( 684 calls) cdiaghg:chol : 0.72s CPU 0.72s WALL ( 2586 calls) cdiaghg:inve : 0.36s CPU 0.31s WALL ( 2586 calls) cdiaghg:para : 0.64s CPU 0.66s WALL ( 5172 calls) Called by h_psi: h_psi:vloc : 100.72s CPU 101.40s WALL ( 2738 calls) h_psi:vnl : 5.52s CPU 5.54s WALL ( 2738 calls) add_vuspsi : 2.06s CPU 2.10s WALL ( 2738 calls) General routines calbec : 4.67s CPU 4.65s WALL ( 3422 calls) fft : 0.76s CPU 0.78s WALL ( 273 calls) ffts : 0.03s CPU 0.04s WALL ( 72 calls) fftw : 104.60s CPU 105.19s WALL ( 403288 calls) interpolate : 0.25s CPU 0.26s WALL ( 72 calls) Parallel routines fft_scatter : 35.61s CPU 36.17s WALL ( 403633 calls) PWSCF : 3m15.51s CPU 3m19.60s WALL This run was terminated on: 14:27: 5 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=