Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:29 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 342 127 35 19554 4416 659 Max 343 128 36 19557 4449 662 Sum 12313 4573 1291 704025 159687 23779 bravais-lattice index = 14 lattice parameter (alat) = 17.3934 a.u. unit-cell volume = 1621.9195 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 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)= 17.393363 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.809540 celldm(5)= 0.809540 celldm(6)= 0.809540 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.809540 0.587065 0.000000 ) a(3) = ( 0.809540 0.262637 0.525040 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.378961 -0.852075 ) b(2) = ( 0.000000 1.703389 -0.852075 ) b(3) = ( 0.000000 0.000000 1.904617 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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. # 3 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 As 5.00 74.92160 As( 1.00) K 9.00 39.09830 K( 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= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.3809233), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.7618467), wk = 0.0160000 k( 4) = ( 0.0000000 0.3406778 -0.1704149), wk = 0.0160000 k( 5) = ( 0.0000000 0.3406778 0.2105084), wk = 0.0160000 k( 6) = ( 0.0000000 0.3406778 0.5914318), wk = 0.0160000 k( 7) = ( 0.0000000 0.3406778 -0.9322616), wk = 0.0160000 k( 8) = ( 0.0000000 0.3406778 -0.5513383), wk = 0.0160000 k( 9) = ( 0.0000000 0.6813555 -0.3408299), wk = 0.0160000 k( 10) = ( 0.0000000 0.6813555 0.0400935), wk = 0.0160000 k( 11) = ( 0.0000000 0.6813555 0.4210168), wk = 0.0160000 k( 12) = ( 0.0000000 0.6813555 -1.1026766), wk = 0.0160000 k( 13) = ( 0.0000000 0.6813555 -0.7217532), wk = 0.0160000 k( 14) = ( 0.2000000 -0.2757922 -0.1704149), wk = 0.0160000 k( 15) = ( 0.2000000 -0.2757922 0.2105084), wk = 0.0160000 k( 16) = ( 0.2000000 -0.2757922 0.5914318), wk = 0.0160000 k( 17) = ( 0.2000000 -0.2757922 -0.9322616), wk = 0.0160000 k( 18) = ( 0.2000000 -0.2757922 -0.5513383), wk = 0.0160000 k( 19) = ( 0.2000000 0.0648856 -0.3408299), wk = 0.0160000 k( 20) = ( 0.2000000 0.0648856 0.0400935), wk = 0.0160000 k( 21) = ( 0.2000000 0.0648856 0.4210168), wk = 0.0160000 k( 22) = ( 0.2000000 0.0648856 -1.1026766), wk = 0.0160000 k( 23) = ( 0.2000000 0.0648856 -0.7217532), wk = 0.0160000 k( 24) = ( 0.2000000 0.4055633 -0.5112448), wk = 0.0160000 k( 25) = ( 0.2000000 0.4055633 -0.1303215), wk = 0.0160000 k( 26) = ( 0.2000000 0.4055633 0.2506019), wk = 0.0160000 k( 27) = ( 0.2000000 0.4055633 -1.2730915), wk = 0.0160000 k( 28) = ( 0.2000000 0.4055633 -0.8921682), wk = 0.0160000 k( 29) = ( 0.2000000 -0.9571478 0.1704149), wk = 0.0160000 k( 30) = ( 0.2000000 -0.9571478 0.5513383), wk = 0.0160000 k( 31) = ( 0.2000000 -0.9571478 0.9322616), wk = 0.0160000 k( 32) = ( 0.2000000 -0.9571478 -0.5914318), wk = 0.0160000 k( 33) = ( 0.2000000 -0.9571478 -0.2105084), wk = 0.0160000 k( 34) = ( 0.2000000 -0.6164700 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.6164700 0.3809233), wk = 0.0160000 k( 36) = ( 0.2000000 -0.6164700 0.7618467), wk = 0.0160000 k( 37) = ( 0.2000000 -0.6164700 -0.7618467), wk = 0.0160000 k( 38) = ( 0.2000000 -0.6164700 -0.3809233), wk = 0.0160000 k( 39) = ( 0.4000000 -0.5515844 -0.3408299), wk = 0.0160000 k( 40) = ( 0.4000000 -0.5515844 0.0400935), wk = 0.0160000 k( 41) = ( 0.4000000 -0.5515844 0.4210168), wk = 0.0160000 k( 42) = ( 0.4000000 -0.5515844 -1.1026766), wk = 0.0160000 k( 43) = ( 0.4000000 -0.5515844 -0.7217532), wk = 0.0160000 k( 44) = ( 0.4000000 -0.2109067 -0.5112448), wk = 0.0160000 k( 45) = ( 0.4000000 -0.2109067 -0.1303215), wk = 0.0160000 k( 46) = ( 0.4000000 -0.2109067 0.2506019), wk = 0.0160000 k( 47) = ( 0.4000000 -0.2109067 -1.2730915), wk = 0.0160000 k( 48) = ( 0.4000000 -0.2109067 -0.8921682), wk = 0.0160000 k( 49) = ( 0.4000000 0.1297711 -0.6816597), wk = 0.0160000 k( 50) = ( 0.4000000 0.1297711 -0.3007364), wk = 0.0160000 k( 51) = ( 0.4000000 0.1297711 0.0801870), wk = 0.0160000 k( 52) = ( 0.4000000 0.1297711 -1.4435064), wk = 0.0160000 k( 53) = ( 0.4000000 0.1297711 -1.0625831), wk = 0.0160000 k( 54) = ( 0.4000000 -1.2329400 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -1.2329400 0.3809233), wk = 0.0160000 k( 56) = ( 0.4000000 -1.2329400 0.7618467), wk = 0.0160000 k( 57) = ( 0.4000000 -1.2329400 -0.7618467), wk = 0.0160000 k( 58) = ( 0.4000000 -1.2329400 -0.3809233), wk = 0.0160000 k( 59) = ( 0.4000000 -0.8922622 -0.1704149), wk = 0.0160000 k( 60) = ( 0.4000000 -0.8922622 0.2105084), wk = 0.0160000 k( 61) = ( 0.4000000 -0.8922622 0.5914318), wk = 0.0160000 k( 62) = ( 0.4000000 -0.8922622 -0.9322616), wk = 0.0160000 k( 63) = ( 0.4000000 -0.8922622 -0.5513383), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 704025 G-vectors FFT dimensions: ( 180, 180, 180) Smooth grid: 159687 G-vectors FFT dimensions: ( 100, 100, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.04 Mb ( 1138, 60) NL pseudopotentials 1.55 Mb ( 569, 178) Each V/rho on FFT grid 2.47 Mb ( 162000) Each G-vector array 0.15 Mb ( 19557) G-vector shells 0.12 Mb ( 15498) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.17 Mb ( 1138, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.33 Mb ( 178, 2, 60) Arrays for rho mixing 19.78 Mb ( 162000, 8) Initial potential from superposition of free atoms starting charge 49.92406, renormalised to 50.00000 Starting wfc are 90 randomized atomic wfcs total cpu time spent up to now is 34.6 secs per-process dynamical memory: 175.4 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 108.3 secs total energy = -305.43002715 Ry Harris-Foulkes estimate = -305.84285878 Ry estimated scf accuracy < 0.59278665 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 4.2 total cpu time spent up to now is 189.9 secs total energy = -305.53872548 Ry Harris-Foulkes estimate = -305.79611884 Ry estimated scf accuracy < 0.51442778 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 2.3 total cpu time spent up to now is 262.5 secs total energy = -305.65350934 Ry Harris-Foulkes estimate = -305.69097761 Ry estimated scf accuracy < 0.10341243 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 2.0 total cpu time spent up to now is 333.3 secs total energy = -305.67180511 Ry Harris-Foulkes estimate = -305.67265494 Ry estimated scf accuracy < 0.00430401 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-06, avg # of iterations = 4.3 total cpu time spent up to now is 410.5 secs total energy = -305.67245797 Ry Harris-Foulkes estimate = -305.67253521 Ry estimated scf accuracy < 0.00025732 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-07, avg # of iterations = 2.3 total cpu time spent up to now is 487.5 secs total energy = -305.67250688 Ry Harris-Foulkes estimate = -305.67250910 Ry estimated scf accuracy < 0.00001444 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-08, avg # of iterations = 3.0 total cpu time spent up to now is 567.4 secs total energy = -305.67251225 Ry Harris-Foulkes estimate = -305.67251278 Ry estimated scf accuracy < 0.00000248 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-09, avg # of iterations = 2.0 total cpu time spent up to now is 643.2 secs total energy = -305.67251282 Ry Harris-Foulkes estimate = -305.67251267 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 3.1 total cpu time spent up to now is 726.0 secs total energy = -305.67251288 Ry Harris-Foulkes estimate = -305.67251289 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 801.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20051 PWs) bands (ev): -96.0319 -96.0319 -27.2152 -27.2152 -27.1930 -27.1930 -27.1907 -27.1907 -27.1727 -27.1727 -10.9542 -10.9542 -10.9094 -10.9094 -10.9016 -10.9016 -10.8095 -10.8095 -10.6948 -10.6948 -10.6890 -10.6890 -10.6591 -10.6591 -10.6442 -10.6442 -10.6067 -10.6067 -10.6003 -10.6003 -10.5486 -10.5486 -10.5241 -10.5241 -5.7964 -5.7964 -5.5332 -5.5332 0.7431 0.7431 2.1683 2.1683 2.4098 2.4098 2.4812 2.4812 3.1413 3.1413 3.2833 3.2833 4.1717 4.1717 6.3239 6.3239 6.3425 6.3425 6.4645 6.4645 6.7834 6.7834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3809 ( 19970 PWs) bands (ev): -96.0319 -96.0319 -27.2114 -27.2114 -27.1941 -27.1941 -27.1896 -27.1896 -27.1761 -27.1761 -10.9469 -10.9469 -10.9246 -10.9246 -10.9115 -10.9115 -10.8295 -10.8295 -10.6989 -10.6989 -10.6877 -10.6877 -10.6637 -10.6637 -10.6456 -10.6456 -10.5913 -10.5913 -10.5785 -10.5785 -10.5534 -10.5534 -10.5348 -10.5348 -5.7480 -5.7480 -5.5170 -5.5170 0.8134 0.8134 2.0247 2.0247 2.2357 2.2357 2.4778 2.4778 2.9832 2.9832 3.2363 3.2363 4.8827 4.8827 5.7604 5.7604 6.4079 6.4079 6.8008 6.8008 6.9788 6.9788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7618 ( 19937 PWs) bands (ev): -96.0319 -96.0319 -27.2027 -27.2027 -27.1952 -27.1952 -27.1894 -27.1894 -27.1835 -27.1835 -10.9446 -10.9446 -10.9398 -10.9398 -10.9127 -10.9127 -10.8733 -10.8733 -10.7134 -10.7134 -10.6839 -10.6839 -10.6542 -10.6542 -10.6339 -10.6339 -10.5993 -10.5993 -10.5683 -10.5683 -10.5473 -10.5473 -10.5349 -10.5349 -5.6704 -5.6704 -5.4908 -5.4908 0.9277 0.9277 1.7184 1.7184 2.2398 2.2398 2.5288 2.5288 2.7258 2.7258 3.2343 3.2343 5.1992 5.1992 5.8096 5.8096 6.5021 6.5021 6.6686 6.6686 6.9334 6.9334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3407-0.1704 ( 19970 PWs) bands (ev): -96.0319 -96.0319 -27.2114 -27.2114 -27.1941 -27.1941 -27.1896 -27.1896 -27.1761 -27.1761 -10.9469 -10.9469 -10.9246 -10.9246 -10.9115 -10.9115 -10.8295 -10.8295 -10.6989 -10.6989 -10.6877 -10.6877 -10.6637 -10.6637 -10.6456 -10.6456 -10.5913 -10.5913 -10.5785 -10.5785 -10.5534 -10.5534 -10.5348 -10.5348 -5.7480 -5.7480 -5.5170 -5.5170 0.8134 0.8134 2.0247 2.0247 2.2357 2.2357 2.4778 2.4778 2.9832 2.9832 3.2363 3.2363 4.8827 4.8827 5.7604 5.7604 6.4079 6.4079 6.8008 6.8008 6.9788 6.9788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3407 0.2105 ( 19961 PWs) bands (ev): -96.0319 -96.0319 -27.2112 -27.2112 -27.1953 -27.1953 -27.1885 -27.1885 -27.1762 -27.1762 -10.9481 -10.9481 -10.9281 -10.9281 -10.9038 -10.9038 -10.8326 -10.8326 -10.7007 -10.7007 -10.6837 -10.6837 -10.6630 -10.6630 -10.6438 -10.6438 -10.6024 -10.6024 -10.5689 -10.5689 -10.5626 -10.5626 -10.5287 -10.5287 -5.7424 -5.7424 -5.5230 -5.5230 0.8338 0.8338 1.9894 1.9894 2.2381 2.2381 2.4793 2.4793 2.9578 2.9578 3.2364 3.2364 4.9626 4.9626 5.8524 5.8524 6.2951 6.2951 6.6810 6.6810 7.0223 7.0223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3407 0.5914 ( 19968 PWs) bands (ev): -96.0319 -96.0319 -27.2048 -27.2048 -27.1952 -27.1952 -27.1889 -27.1889 -27.1819 -27.1819 -10.9425 -10.9425 -10.9346 -10.9346 -10.9164 -10.9164 -10.8671 -10.8671 -10.7129 -10.7129 -10.6762 -10.6762 -10.6647 -10.6647 -10.6301 -10.6301 -10.6018 -10.6018 -10.5710 -10.5710 -10.5467 -10.5467 -10.5342 -10.5342 -5.6781 -5.6781 -5.5038 -5.5038 0.9386 0.9386 1.8148 1.8148 2.2147 2.2147 2.4228 2.4228 2.7817 2.7817 3.1582 3.1582 5.4242 5.4242 5.9950 5.9950 6.2024 6.2024 6.4789 6.4789 7.3268 7.3268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3407-0.9323 ( 19964 PWs) bands (ev): -96.0319 -96.0319 -27.1983 -27.1983 -27.1940 -27.1940 -27.1914 -27.1914 -27.1870 -27.1870 -10.9435 -10.9435 -10.9379 -10.9379 -10.9140 -10.9140 -10.8931 -10.8931 -10.7198 -10.7198 -10.6771 -10.6771 -10.6526 -10.6526 -10.6362 -10.6362 -10.6023 -10.6023 -10.5590 -10.5590 -10.5472 -10.5472 -10.5348 -10.5348 -5.6454 -5.6454 -5.4853 -5.4853 0.9853 0.9853 1.8126 1.8126 2.1853 2.1853 2.3364 2.3364 2.7641 2.7641 3.0621 3.0621 5.3009 5.3009 6.0660 6.0660 6.3476 6.3476 6.5707 6.5707 7.0456 7.0456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3407-0.5513 ( 19953 PWs) bands (ev): -96.0319 -96.0319 -27.2055 -27.2055 -27.1928 -27.1928 -27.1908 -27.1908 -27.1818 -27.1818 -10.9408 -10.9408 -10.9364 -10.9364 -10.9219 -10.9219 -10.8611 -10.8611 -10.7093 -10.7093 -10.6793 -10.6793 -10.6651 -10.6651 -10.6350 -10.6350 -10.5975 -10.5975 -10.5651 -10.5651 -10.5492 -10.5492 -10.5373 -10.5373 -5.6879 -5.6879 -5.4934 -5.4934 0.9077 0.9077 1.8411 1.8411 2.2197 2.2197 2.4225 2.4225 2.8283 2.8283 3.1616 3.1616 5.2659 5.2659 5.9618 5.9619 6.1845 6.1845 6.6968 6.6968 7.1443 7.1443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6814-0.3408 ( 19937 PWs) bands (ev): -96.0319 -96.0319 -27.2027 -27.2027 -27.1952 -27.1952 -27.1894 -27.1894 -27.1835 -27.1835 -10.9446 -10.9446 -10.9398 -10.9398 -10.9127 -10.9127 -10.8733 -10.8733 -10.7134 -10.7134 -10.6839 -10.6839 -10.6542 -10.6542 -10.6339 -10.6339 -10.5993 -10.5993 -10.5683 -10.5683 -10.5473 -10.5473 -10.5349 -10.5349 -5.6704 -5.6704 -5.4908 -5.4908 0.9277 0.9277 1.7184 1.7184 2.2398 2.2398 2.5288 2.5288 2.7258 2.7258 3.2343 3.2343 5.1992 5.1992 5.8096 5.8096 6.5021 6.5021 6.6686 6.6686 6.9334 6.9334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6814 0.0401 ( 19968 PWs) bands (ev): -96.0319 -96.0319 -27.2048 -27.2048 -27.1952 -27.1952 -27.1889 -27.1889 -27.1819 -27.1819 -10.9425 -10.9425 -10.9346 -10.9346 -10.9164 -10.9164 -10.8671 -10.8671 -10.7129 -10.7129 -10.6762 -10.6762 -10.6647 -10.6647 -10.6301 -10.6301 -10.6018 -10.6018 -10.5710 -10.5710 -10.5467 -10.5467 -10.5342 -10.5342 -5.6781 -5.6781 -5.5038 -5.5038 0.9386 0.9386 1.8148 1.8148 2.2147 2.2147 2.4228 2.4228 2.7817 2.7817 3.1582 3.1582 5.4242 5.4242 5.9950 5.9950 6.2024 6.2024 6.4789 6.4789 7.3268 7.3268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6814 0.4210 ( 19977 PWs) bands (ev): -96.0319 -96.0319 -27.2031 -27.2031 -27.1940 -27.1940 -27.1900 -27.1900 -27.1836 -27.1836 -10.9443 -10.9443 -10.9276 -10.9276 -10.9141 -10.9141 -10.8870 -10.8870 -10.7135 -10.7135 -10.6779 -10.6779 -10.6592 -10.6592 -10.6229 -10.6229 -10.6027 -10.6027 -10.5831 -10.5831 -10.5516 -10.5516 -10.5219 -10.5219 -5.6546 -5.6546 -5.5078 -5.5078 1.0017 1.0017 1.6897 1.6897 2.1939 2.1939 2.5309 2.5309 2.6193 2.6193 3.2407 3.2407 5.4788 5.4788 5.8784 5.8784 6.2417 6.2417 6.7815 6.7815 6.9087 6.9087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6814-1.1027 ( 19962 PWs) bands (ev): -96.0319 -96.0319 -27.1988 -27.1988 -27.1935 -27.1935 -27.1907 -27.1907 -27.1877 -27.1877 -10.9393 -10.9393 -10.9286 -10.9286 -10.9181 -10.9181 -10.9037 -10.9037 -10.7212 -10.7212 -10.6774 -10.6774 -10.6527 -10.6527 -10.6328 -10.6328 -10.5999 -10.5999 -10.5636 -10.5636 -10.5500 -10.5500 -10.5302 -10.5302 -5.6352 -5.6352 -5.4962 -5.4962 1.0312 1.0312 1.7875 1.7875 2.1889 2.1889 2.3178 2.3178 2.6755 2.6755 3.0868 3.0868 5.6677 5.6677 5.8794 5.8794 5.9749 5.9749 6.9534 6.9534 7.1052 7.1052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6814-0.7218 ( 19964 PWs) bands (ev): -96.0319 -96.0319 -27.1983 -27.1983 -27.1940 -27.1940 -27.1914 -27.1914 -27.1870 -27.1870 -10.9435 -10.9435 -10.9379 -10.9379 -10.9140 -10.9140 -10.8931 -10.8931 -10.7198 -10.7198 -10.6771 -10.6771 -10.6526 -10.6526 -10.6362 -10.6362 -10.6023 -10.6023 -10.5590 -10.5590 -10.5472 -10.5472 -10.5348 -10.5348 -5.6454 -5.6454 -5.4853 -5.4853 0.9853 0.9853 1.8126 1.8126 2.1853 2.1853 2.3364 2.3364 2.7641 2.7641 3.0621 3.0621 5.3009 5.3009 6.0660 6.0660 6.3476 6.3476 6.5707 6.5707 7.0456 7.0456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2758-0.1704 ( 19970 PWs) bands (ev): -96.0319 -96.0319 -27.2114 -27.2114 -27.1941 -27.1941 -27.1896 -27.1896 -27.1761 -27.1761 -10.9469 -10.9469 -10.9246 -10.9246 -10.9115 -10.9115 -10.8295 -10.8295 -10.6989 -10.6989 -10.6877 -10.6877 -10.6637 -10.6637 -10.6456 -10.6456 -10.5913 -10.5913 -10.5785 -10.5785 -10.5534 -10.5534 -10.5348 -10.5348 -5.7480 -5.7480 -5.5170 -5.5170 0.8134 0.8134 2.0247 2.0247 2.2357 2.2357 2.4778 2.4778 2.9832 2.9832 3.2363 3.2363 4.8827 4.8827 5.7604 5.7604 6.4079 6.4079 6.8008 6.8008 6.9788 6.9788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2758 0.2105 ( 19961 PWs) bands (ev): -96.0319 -96.0319 -27.2112 -27.2112 -27.1953 -27.1953 -27.1885 -27.1885 -27.1762 -27.1762 -10.9481 -10.9481 -10.9281 -10.9281 -10.9038 -10.9038 -10.8326 -10.8326 -10.7007 -10.7007 -10.6837 -10.6837 -10.6630 -10.6630 -10.6438 -10.6438 -10.6024 -10.6024 -10.5689 -10.5689 -10.5626 -10.5626 -10.5287 -10.5287 -5.7424 -5.7424 -5.5230 -5.5230 0.8338 0.8338 1.9894 1.9894 2.2381 2.2381 2.4793 2.4793 2.9578 2.9578 3.2364 3.2364 4.9626 4.9626 5.8524 5.8524 6.2951 6.2951 6.6810 6.6810 7.0223 7.0223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2758 0.5914 ( 19968 PWs) bands (ev): -96.0319 -96.0319 -27.2048 -27.2048 -27.1952 -27.1952 -27.1889 -27.1889 -27.1819 -27.1819 -10.9425 -10.9425 -10.9346 -10.9346 -10.9164 -10.9164 -10.8671 -10.8671 -10.7129 -10.7129 -10.6762 -10.6762 -10.6647 -10.6647 -10.6301 -10.6301 -10.6018 -10.6018 -10.5710 -10.5710 -10.5467 -10.5467 -10.5342 -10.5342 -5.6781 -5.6781 -5.5038 -5.5038 0.9386 0.9386 1.8148 1.8148 2.2147 2.2147 2.4228 2.4228 2.7817 2.7817 3.1582 3.1582 5.4242 5.4242 5.9950 5.9950 6.2024 6.2024 6.4789 6.4789 7.3268 7.3268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2758-0.9323 ( 19964 PWs) bands (ev): -96.0319 -96.0319 -27.1983 -27.1983 -27.1940 -27.1940 -27.1914 -27.1914 -27.1870 -27.1870 -10.9435 -10.9435 -10.9379 -10.9379 -10.9140 -10.9140 -10.8931 -10.8931 -10.7198 -10.7198 -10.6771 -10.6771 -10.6526 -10.6526 -10.6362 -10.6362 -10.6023 -10.6023 -10.5590 -10.5590 -10.5472 -10.5472 -10.5348 -10.5348 -5.6454 -5.6454 -5.4853 -5.4853 0.9853 0.9853 1.8126 1.8126 2.1853 2.1853 2.3364 2.3364 2.7641 2.7641 3.0621 3.0621 5.3009 5.3009 6.0660 6.0660 6.3476 6.3476 6.5707 6.5707 7.0456 7.0456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2758-0.5513 ( 19953 PWs) bands (ev): -96.0319 -96.0319 -27.2055 -27.2055 -27.1928 -27.1928 -27.1908 -27.1908 -27.1818 -27.1818 -10.9408 -10.9408 -10.9364 -10.9364 -10.9219 -10.9219 -10.8611 -10.8611 -10.7093 -10.7093 -10.6793 -10.6793 -10.6651 -10.6651 -10.6350 -10.6350 -10.5975 -10.5975 -10.5651 -10.5651 -10.5492 -10.5492 -10.5373 -10.5373 -5.6879 -5.6879 -5.4934 -5.4934 0.9077 0.9077 1.8411 1.8411 2.2197 2.2197 2.4225 2.4225 2.8283 2.8283 3.1616 3.1616 5.2659 5.2659 5.9619 5.9619 6.1845 6.1845 6.6968 6.6968 7.1443 7.1443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0649-0.3408 ( 19961 PWs) bands (ev): -96.0319 -96.0319 -27.2112 -27.2112 -27.1953 -27.1953 -27.1885 -27.1885 -27.1762 -27.1762 -10.9481 -10.9481 -10.9281 -10.9281 -10.9038 -10.9038 -10.8326 -10.8326 -10.7007 -10.7007 -10.6837 -10.6837 -10.6630 -10.6630 -10.6438 -10.6438 -10.6024 -10.6024 -10.5689 -10.5689 -10.5626 -10.5626 -10.5287 -10.5287 -5.7424 -5.7424 -5.5230 -5.5230 0.8338 0.8338 1.9894 1.9894 2.2381 2.2381 2.4793 2.4793 2.9578 2.9578 3.2364 3.2364 4.9626 4.9626 5.8524 5.8524 6.2951 6.2951 6.6810 6.6810 7.0223 7.0223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0649 0.0401 ( 19985 PWs) bands (ev): -96.0319 -96.0319 -27.2140 -27.2140 -27.1984 -27.1984 -27.1858 -27.1858 -27.1733 -27.1733 -10.9525 -10.9525 -10.9244 -10.9244 -10.8820 -10.8820 -10.8157 -10.8157 -10.6946 -10.6946 -10.6850 -10.6850 -10.6711 -10.6711 -10.6289 -10.6289 -10.6262 -10.6262 -10.5783 -10.5783 -10.5555 -10.5555 -10.5278 -10.5278 -5.7784 -5.7784 -5.5522 -5.5522 0.7960 0.7960 2.0337 2.0337 2.4027 2.4027 2.4929 2.4929 3.1230 3.1230 3.2631 3.2631 4.4216 4.4216 6.1130 6.1130 6.3319 6.3319 6.3521 6.3521 6.9688 6.9688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0649 0.4210 ( 19981 PWs) bands (ev): -96.0319 -96.0319 -27.2098 -27.2098 -27.1992 -27.1992 -27.1855 -27.1855 -27.1768 -27.1768 -10.9451 -10.9451 -10.9349 -10.9349 -10.8934 -10.8934 -10.8389 -10.8389 -10.7036 -10.7036 -10.6859 -10.6859 -10.6658 -10.6658 -10.6285 -10.6285 -10.6116 -10.6116 -10.5712 -10.5712 -10.5521 -10.5521 -10.5358 -10.5358 -5.7251 -5.7251 -5.5410 -5.5410 0.8777 0.8777 1.9282 1.9282 2.2059 2.2059 2.4874 2.4874 2.9559 2.9559 3.2098 3.2098 5.2236 5.2236 5.7544 5.7544 6.4508 6.4508 6.5523 6.5523 6.7756 6.7756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0649-1.1027 ( 19940 PWs) bands (ev): -96.0319 -96.0319 -27.2016 -27.2016 -27.1971 -27.1971 -27.1887 -27.1887 -27.1834 -27.1834 -10.9439 -10.9439 -10.9346 -10.9346 -10.9109 -10.9109 -10.8819 -10.8819 -10.7144 -10.7144 -10.6871 -10.6871 -10.6470 -10.6470 -10.6314 -10.6314 -10.6049 -10.6049 -10.5682 -10.5682 -10.5520 -10.5520 -10.5295 -10.5295 -5.6577 -5.6577 -5.5042 -5.5042 0.9620 0.9620 1.7604 1.7604 2.1103 2.1103 2.5279 2.5279 2.7323 2.7323 3.2267 3.2267 5.3252 5.3252 5.9568 5.9568 6.3427 6.3427 6.4426 6.4426 7.1187 7.1187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0649-0.7218 ( 19953 PWs) bands (ev): -96.0319 -96.0319 -27.2034 -27.2034 -27.1931 -27.1931 -27.1907 -27.1907 -27.1836 -27.1836 -10.9475 -10.9475 -10.9302 -10.9302 -10.9190 -10.9190 -10.8748 -10.8748 -10.7106 -10.7106 -10.6846 -10.6846 -10.6556 -10.6556 -10.6291 -10.6291 -10.6034 -10.6034 -10.5701 -10.5701 -10.5537 -10.5537 -10.5270 -10.5270 -5.6688 -5.6688 -5.4927 -5.4927 0.9441 0.9441 1.7325 1.7325 2.1905 2.1905 2.5239 2.5239 2.7199 2.7199 3.2433 3.2433 5.2196 5.2196 5.9316 5.9316 6.3599 6.3599 6.6019 6.6019 7.0360 7.0360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4056-0.5112 ( 19968 PWs) bands (ev): -96.0319 -96.0319 -27.2048 -27.2048 -27.1952 -27.1952 -27.1889 -27.1889 -27.1819 -27.1819 -10.9425 -10.9425 -10.9346 -10.9346 -10.9164 -10.9164 -10.8671 -10.8671 -10.7129 -10.7129 -10.6762 -10.6762 -10.6647 -10.6647 -10.6301 -10.6301 -10.6018 -10.6018 -10.5710 -10.5710 -10.5467 -10.5467 -10.5342 -10.5342 -5.6781 -5.6781 -5.5038 -5.5038 0.9386 0.9386 1.8148 1.8148 2.2147 2.2147 2.4228 2.4228 2.7817 2.7817 3.1582 3.1582 5.4242 5.4242 5.9950 5.9950 6.2024 6.2024 6.4789 6.4789 7.3268 7.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4056-0.1303 ( 19981 PWs) bands (ev): -96.0319 -96.0319 -27.2098 -27.2098 -27.1992 -27.1992 -27.1855 -27.1855 -27.1768 -27.1768 -10.9451 -10.9451 -10.9349 -10.9349 -10.8934 -10.8934 -10.8389 -10.8389 -10.7036 -10.7036 -10.6859 -10.6859 -10.6658 -10.6658 -10.6285 -10.6285 -10.6116 -10.6116 -10.5712 -10.5712 -10.5521 -10.5521 -10.5358 -10.5358 -5.7251 -5.7251 -5.5410 -5.5410 0.8777 0.8777 1.9282 1.9282 2.2059 2.2059 2.4874 2.4874 2.9559 2.9559 3.2098 3.2098 5.2236 5.2236 5.7544 5.7544 6.4508 6.4508 6.5523 6.5523 6.7756 6.7756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4056 0.2506 ( 19998 PWs) bands (ev): -96.0319 -96.0319 -27.2091 -27.2091 -27.2004 -27.2004 -27.1847 -27.1847 -27.1771 -27.1771 -10.9476 -10.9476 -10.9355 -10.9355 -10.8822 -10.8822 -10.8473 -10.8473 -10.7047 -10.7047 -10.6839 -10.6839 -10.6575 -10.6575 -10.6351 -10.6351 -10.6119 -10.6119 -10.5806 -10.5806 -10.5527 -10.5527 -10.5278 -10.5278 -5.7130 -5.7130 -5.5538 -5.5538 0.9175 0.9175 1.8627 1.8627 2.2116 2.2116 2.4907 2.4907 2.9208 2.9208 3.2106 3.2106 5.3767 5.3767 5.9146 5.9146 6.2703 6.2704 6.5511 6.5511 6.6025 6.6025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4056-1.2731 ( 19972 PWs) bands (ev): -96.0319 -96.0319 -27.2033 -27.2033 -27.1981 -27.1981 -27.1875 -27.1875 -27.1820 -27.1820 -10.9430 -10.9430 -10.9339 -10.9339 -10.9029 -10.9029 -10.8812 -10.8812 -10.7159 -10.7159 -10.6822 -10.6822 -10.6508 -10.6508 -10.6274 -10.6274 -10.6077 -10.6077 -10.5786 -10.5786 -10.5450 -10.5450 -10.5297 -10.5297 -5.6592 -5.6592 -5.5236 -5.5236 0.9879 0.9879 1.8539 1.8539 2.0691 2.0691 2.4220 2.4220 2.7855 2.7855 3.1448 3.1448 5.7035 5.7035 5.9794 5.9794 6.1764 6.1764 6.5236 6.5236 6.9626 6.9626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4056-0.8922 ( 19960 PWs) bands (ev): -96.0319 -96.0319 -27.1986 -27.1986 -27.1936 -27.1936 -27.1910 -27.1910 -27.1874 -27.1874 -10.9402 -10.9402 -10.9336 -10.9336 -10.9172 -10.9172 -10.8982 -10.8982 -10.7201 -10.7201 -10.6797 -10.6797 -10.6514 -10.6514 -10.6326 -10.6326 -10.6019 -10.6019 -10.5628 -10.5628 -10.5478 -10.5478 -10.5321 -10.5321 -5.6393 -5.6393 -5.4919 -5.4919 1.0103 1.0103 1.8341 1.8341 2.1260 2.1260 2.3258 2.3258 2.7461 2.7461 3.0694 3.0694 5.4560 5.4560 6.0051 6.0051 6.1172 6.1172 6.8923 6.8923 6.9318 6.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9571 0.1704 ( 19964 PWs) bands (ev): -96.0319 -96.0319 -27.1983 -27.1983 -27.1940 -27.1940 -27.1914 -27.1914 -27.1870 -27.1870 -10.9435 -10.9435 -10.9379 -10.9379 -10.9140 -10.9140 -10.8931 -10.8931 -10.7198 -10.7198 -10.6771 -10.6771 -10.6526 -10.6526 -10.6362 -10.6362 -10.6023 -10.6023 -10.5590 -10.5590 -10.5472 -10.5472 -10.5348 -10.5348 -5.6454 -5.6454 -5.4853 -5.4853 0.9853 0.9853 1.8126 1.8126 2.1853 2.1853 2.3364 2.3364 2.7641 2.7641 3.0621 3.0621 5.3009 5.3009 6.0660 6.0660 6.3476 6.3476 6.5707 6.5707 7.0456 7.0456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9571 0.5513 ( 19940 PWs) bands (ev): -96.0319 -96.0319 -27.2016 -27.2016 -27.1971 -27.1971 -27.1887 -27.1887 -27.1834 -27.1834 -10.9439 -10.9439 -10.9346 -10.9346 -10.9109 -10.9109 -10.8819 -10.8819 -10.7144 -10.7144 -10.6871 -10.6871 -10.6470 -10.6470 -10.6314 -10.6314 -10.6049 -10.6049 -10.5682 -10.5682 -10.5520 -10.5520 -10.5295 -10.5295 -5.6577 -5.6577 -5.5042 -5.5042 0.9620 0.9620 1.7604 1.7604 2.1103 2.1103 2.5279 2.5279 2.7323 2.7323 3.2267 3.2267 5.3252 5.3252 5.9568 5.9568 6.3427 6.3427 6.4426 6.4426 7.1187 7.1187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9571 0.9323 ( 19972 PWs) bands (ev): -96.0319 -96.0319 -27.2033 -27.2033 -27.1981 -27.1981 -27.1875 -27.1875 -27.1820 -27.1820 -10.9430 -10.9430 -10.9339 -10.9339 -10.9029 -10.9029 -10.8812 -10.8812 -10.7159 -10.7159 -10.6822 -10.6822 -10.6508 -10.6508 -10.6274 -10.6274 -10.6077 -10.6077 -10.5786 -10.5786 -10.5450 -10.5450 -10.5297 -10.5297 -5.6592 -5.6592 -5.5236 -5.5236 0.9879 0.9879 1.8539 1.8539 2.0691 2.0691 2.4220 2.4220 2.7855 2.7855 3.1448 3.1448 5.7035 5.7035 5.9794 5.9794 6.1764 6.1764 6.5236 6.5236 6.9626 6.9626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9571-0.5914 ( 19972 PWs) bands (ev): -96.0319 -96.0319 -27.2021 -27.2021 -27.1964 -27.1964 -27.1889 -27.1889 -27.1835 -27.1835 -10.9433 -10.9433 -10.9280 -10.9280 -10.9070 -10.9070 -10.8946 -10.8946 -10.7144 -10.7144 -10.6852 -10.6852 -10.6466 -10.6466 -10.6278 -10.6278 -10.6048 -10.6048 -10.5798 -10.5798 -10.5516 -10.5516 -10.5229 -10.5229 -5.6465 -5.6465 -5.5162 -5.5162 1.0091 1.0091 1.7513 1.7513 2.0648 2.0648 2.5288 2.5288 2.6763 2.6763 3.2305 3.2305 5.5294 5.5294 5.8932 5.8932 6.2824 6.2824 6.5487 6.5487 7.1156 7.1157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.9571-0.2105 ( 19960 PWs) bands (ev): -96.0319 -96.0319 -27.1986 -27.1986 -27.1936 -27.1936 -27.1910 -27.1910 -27.1874 -27.1874 -10.9402 -10.9402 -10.9336 -10.9336 -10.9172 -10.9172 -10.8982 -10.8982 -10.7201 -10.7201 -10.6797 -10.6797 -10.6514 -10.6514 -10.6326 -10.6326 -10.6019 -10.6019 -10.5628 -10.5628 -10.5478 -10.5478 -10.5321 -10.5321 -5.6393 -5.6393 -5.4919 -5.4919 1.0103 1.0103 1.8341 1.8341 2.1260 2.1260 2.3258 2.3258 2.7461 2.7461 3.0694 3.0694 5.4560 5.4560 6.0051 6.0051 6.1172 6.1172 6.8923 6.8923 6.9318 6.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6165-0.0000 ( 19953 PWs) bands (ev): -96.0319 -96.0319 -27.2055 -27.2055 -27.1928 -27.1928 -27.1908 -27.1908 -27.1818 -27.1818 -10.9408 -10.9408 -10.9364 -10.9364 -10.9219 -10.9219 -10.8611 -10.8611 -10.7093 -10.7093 -10.6793 -10.6793 -10.6651 -10.6651 -10.6350 -10.6350 -10.5975 -10.5975 -10.5651 -10.5651 -10.5492 -10.5492 -10.5373 -10.5373 -5.6879 -5.6879 -5.4934 -5.4934 0.9077 0.9077 1.8411 1.8411 2.2197 2.2197 2.4225 2.4225 2.8283 2.8283 3.1616 3.1616 5.2659 5.2659 5.9618 5.9619 6.1845 6.1845 6.6968 6.6968 7.1443 7.1443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6165 0.3809 ( 19953 PWs) bands (ev): -96.0319 -96.0319 -27.2034 -27.2034 -27.1931 -27.1931 -27.1907 -27.1907 -27.1836 -27.1836 -10.9475 -10.9475 -10.9302 -10.9302 -10.9190 -10.9190 -10.8748 -10.8748 -10.7106 -10.7106 -10.6846 -10.6846 -10.6556 -10.6556 -10.6291 -10.6291 -10.6034 -10.6034 -10.5701 -10.5701 -10.5537 -10.5537 -10.5270 -10.5270 -5.6688 -5.6688 -5.4927 -5.4927 0.9441 0.9441 1.7325 1.7325 2.1905 2.1905 2.5239 2.5239 2.7199 2.7199 3.2433 3.2433 5.2196 5.2196 5.9316 5.9316 6.3599 6.3599 6.6019 6.6019 7.0360 7.0360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6165 0.7618 ( 19960 PWs) bands (ev): -96.0319 -96.0319 -27.1986 -27.1986 -27.1936 -27.1936 -27.1910 -27.1910 -27.1874 -27.1874 -10.9402 -10.9402 -10.9336 -10.9336 -10.9172 -10.9172 -10.8982 -10.8982 -10.7201 -10.7201 -10.6797 -10.6797 -10.6514 -10.6514 -10.6326 -10.6326 -10.6019 -10.6019 -10.5628 -10.5628 -10.5478 -10.5478 -10.5321 -10.5321 -5.6393 -5.6393 -5.4919 -5.4919 1.0103 1.0103 1.8341 1.8341 2.1260 2.1260 2.3258 2.3258 2.7461 2.7461 3.0694 3.0694 5.4560 5.4560 6.0051 6.0051 6.1172 6.1172 6.8923 6.8923 6.9318 6.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6165-0.7618 ( 19960 PWs) bands (ev): -96.0319 -96.0319 -27.1986 -27.1986 -27.1936 -27.1936 -27.1910 -27.1910 -27.1874 -27.1874 -10.9402 -10.9402 -10.9336 -10.9336 -10.9172 -10.9172 -10.8982 -10.8982 -10.7201 -10.7201 -10.6797 -10.6797 -10.6514 -10.6514 -10.6326 -10.6326 -10.6019 -10.6019 -10.5628 -10.5628 -10.5478 -10.5478 -10.5321 -10.5321 -5.6393 -5.6393 -5.4919 -5.4919 1.0103 1.0103 1.8341 1.8341 2.1260 2.1260 2.3258 2.3258 2.7461 2.7461 3.0694 3.0694 5.4560 5.4560 6.0051 6.0051 6.1172 6.1172 6.8923 6.8923 6.9318 6.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6165-0.3809 ( 19953 PWs) bands (ev): -96.0319 -96.0319 -27.2034 -27.2034 -27.1931 -27.1931 -27.1907 -27.1907 -27.1836 -27.1836 -10.9475 -10.9475 -10.9302 -10.9302 -10.9190 -10.9190 -10.8748 -10.8748 -10.7106 -10.7106 -10.6846 -10.6846 -10.6556 -10.6556 -10.6291 -10.6291 -10.6034 -10.6034 -10.5701 -10.5701 -10.5537 -10.5537 -10.5270 -10.5270 -5.6688 -5.6688 -5.4927 -5.4927 0.9441 0.9441 1.7325 1.7325 2.1905 2.1905 2.5239 2.5239 2.7199 2.7199 3.2433 3.2433 5.2196 5.2196 5.9316 5.9316 6.3599 6.3599 6.6019 6.6019 7.0360 7.0360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5516-0.3408 ( 19937 PWs) bands (ev): -96.0319 -96.0319 -27.2027 -27.2027 -27.1952 -27.1952 -27.1894 -27.1894 -27.1835 -27.1835 -10.9446 -10.9446 -10.9398 -10.9398 -10.9127 -10.9127 -10.8733 -10.8733 -10.7134 -10.7134 -10.6839 -10.6839 -10.6542 -10.6542 -10.6339 -10.6339 -10.5993 -10.5993 -10.5683 -10.5683 -10.5473 -10.5473 -10.5349 -10.5349 -5.6704 -5.6704 -5.4908 -5.4908 0.9277 0.9277 1.7184 1.7184 2.2398 2.2398 2.5288 2.5288 2.7258 2.7258 3.2343 3.2343 5.1992 5.1992 5.8096 5.8096 6.5021 6.5021 6.6686 6.6686 6.9334 6.9334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5516 0.0401 ( 19968 PWs) bands (ev): -96.0319 -96.0319 -27.2048 -27.2048 -27.1952 -27.1952 -27.1889 -27.1889 -27.1819 -27.1819 -10.9425 -10.9425 -10.9346 -10.9346 -10.9164 -10.9164 -10.8671 -10.8671 -10.7129 -10.7129 -10.6762 -10.6762 -10.6647 -10.6647 -10.6301 -10.6301 -10.6018 -10.6018 -10.5710 -10.5710 -10.5467 -10.5467 -10.5342 -10.5342 -5.6781 -5.6781 -5.5038 -5.5038 0.9386 0.9386 1.8148 1.8148 2.2147 2.2147 2.4228 2.4228 2.7817 2.7817 3.1582 3.1582 5.4242 5.4242 5.9950 5.9950 6.2024 6.2024 6.4789 6.4789 7.3268 7.3268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5516 0.4210 ( 19977 PWs) bands (ev): -96.0319 -96.0319 -27.2031 -27.2031 -27.1940 -27.1940 -27.1900 -27.1900 -27.1836 -27.1836 -10.9443 -10.9443 -10.9276 -10.9276 -10.9141 -10.9141 -10.8870 -10.8870 -10.7135 -10.7135 -10.6779 -10.6779 -10.6592 -10.6592 -10.6229 -10.6229 -10.6027 -10.6027 -10.5831 -10.5831 -10.5516 -10.5516 -10.5219 -10.5219 -5.6546 -5.6546 -5.5078 -5.5078 1.0017 1.0017 1.6897 1.6897 2.1939 2.1939 2.5309 2.5309 2.6193 2.6193 3.2407 3.2407 5.4788 5.4788 5.8784 5.8784 6.2417 6.2417 6.7815 6.7815 6.9087 6.9087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5516-1.1027 ( 19962 PWs) bands (ev): -96.0319 -96.0319 -27.1988 -27.1988 -27.1935 -27.1935 -27.1907 -27.1907 -27.1877 -27.1877 -10.9393 -10.9393 -10.9286 -10.9286 -10.9181 -10.9181 -10.9037 -10.9037 -10.7212 -10.7212 -10.6774 -10.6774 -10.6527 -10.6527 -10.6328 -10.6328 -10.5999 -10.5999 -10.5636 -10.5636 -10.5500 -10.5500 -10.5302 -10.5302 -5.6352 -5.6352 -5.4962 -5.4962 1.0312 1.0312 1.7875 1.7875 2.1889 2.1889 2.3178 2.3178 2.6755 2.6755 3.0868 3.0868 5.6677 5.6677 5.8794 5.8794 5.9749 5.9749 6.9534 6.9534 7.1052 7.1052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5516-0.7218 ( 19964 PWs) bands (ev): -96.0319 -96.0319 -27.1983 -27.1983 -27.1940 -27.1940 -27.1914 -27.1914 -27.1870 -27.1870 -10.9435 -10.9435 -10.9379 -10.9379 -10.9140 -10.9140 -10.8931 -10.8931 -10.7198 -10.7198 -10.6771 -10.6771 -10.6526 -10.6526 -10.6362 -10.6362 -10.6023 -10.6023 -10.5590 -10.5590 -10.5472 -10.5472 -10.5348 -10.5348 -5.6454 -5.6454 -5.4853 -5.4853 0.9853 0.9853 1.8126 1.8126 2.1853 2.1853 2.3364 2.3364 2.7641 2.7641 3.0621 3.0621 5.3009 5.3009 6.0660 6.0660 6.3476 6.3476 6.5707 6.5707 7.0456 7.0456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2109-0.5112 ( 19968 PWs) bands (ev): -96.0319 -96.0319 -27.2048 -27.2048 -27.1952 -27.1952 -27.1889 -27.1889 -27.1819 -27.1819 -10.9425 -10.9425 -10.9346 -10.9346 -10.9164 -10.9164 -10.8671 -10.8671 -10.7129 -10.7129 -10.6762 -10.6762 -10.6647 -10.6647 -10.6301 -10.6301 -10.6018 -10.6018 -10.5710 -10.5710 -10.5467 -10.5467 -10.5342 -10.5342 -5.6781 -5.6781 -5.5038 -5.5038 0.9386 0.9386 1.8148 1.8148 2.2147 2.2147 2.4228 2.4228 2.7817 2.7817 3.1582 3.1582 5.4242 5.4242 5.9950 5.9950 6.2024 6.2024 6.4789 6.4789 7.3268 7.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2109-0.1303 ( 19981 PWs) bands (ev): -96.0319 -96.0319 -27.2098 -27.2098 -27.1992 -27.1992 -27.1855 -27.1855 -27.1768 -27.1768 -10.9451 -10.9451 -10.9349 -10.9349 -10.8934 -10.8934 -10.8389 -10.8389 -10.7036 -10.7036 -10.6859 -10.6859 -10.6658 -10.6658 -10.6285 -10.6285 -10.6116 -10.6116 -10.5712 -10.5712 -10.5521 -10.5521 -10.5358 -10.5358 -5.7251 -5.7251 -5.5410 -5.5410 0.8777 0.8777 1.9282 1.9282 2.2059 2.2059 2.4874 2.4874 2.9559 2.9559 3.2098 3.2098 5.2236 5.2236 5.7544 5.7544 6.4508 6.4508 6.5523 6.5523 6.7756 6.7756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2109 0.2506 ( 19998 PWs) bands (ev): -96.0319 -96.0319 -27.2091 -27.2091 -27.2004 -27.2004 -27.1847 -27.1847 -27.1771 -27.1771 -10.9476 -10.9476 -10.9355 -10.9355 -10.8822 -10.8822 -10.8473 -10.8473 -10.7047 -10.7047 -10.6839 -10.6839 -10.6575 -10.6575 -10.6351 -10.6351 -10.6119 -10.6119 -10.5806 -10.5806 -10.5527 -10.5527 -10.5278 -10.5278 -5.7130 -5.7130 -5.5538 -5.5538 0.9175 0.9175 1.8627 1.8627 2.2116 2.2116 2.4907 2.4907 2.9208 2.9208 3.2106 3.2106 5.3767 5.3767 5.9146 5.9146 6.2703 6.2704 6.5511 6.5511 6.6025 6.6025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2109-1.2731 ( 19972 PWs) bands (ev): -96.0319 -96.0319 -27.2033 -27.2033 -27.1981 -27.1981 -27.1875 -27.1875 -27.1820 -27.1820 -10.9430 -10.9430 -10.9339 -10.9339 -10.9029 -10.9029 -10.8812 -10.8812 -10.7159 -10.7159 -10.6822 -10.6822 -10.6508 -10.6508 -10.6274 -10.6274 -10.6077 -10.6077 -10.5786 -10.5786 -10.5450 -10.5450 -10.5297 -10.5297 -5.6592 -5.6592 -5.5236 -5.5236 0.9879 0.9879 1.8539 1.8539 2.0691 2.0691 2.4220 2.4220 2.7855 2.7855 3.1448 3.1448 5.7035 5.7035 5.9794 5.9794 6.1764 6.1764 6.5236 6.5236 6.9626 6.9626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2109-0.8922 ( 19960 PWs) bands (ev): -96.0319 -96.0319 -27.1986 -27.1986 -27.1936 -27.1936 -27.1910 -27.1910 -27.1874 -27.1874 -10.9402 -10.9402 -10.9336 -10.9336 -10.9172 -10.9172 -10.8982 -10.8982 -10.7201 -10.7201 -10.6797 -10.6797 -10.6514 -10.6514 -10.6326 -10.6326 -10.6019 -10.6019 -10.5628 -10.5628 -10.5478 -10.5478 -10.5321 -10.5321 -5.6393 -5.6393 -5.4919 -5.4919 1.0103 1.0103 1.8341 1.8341 2.1260 2.1260 2.3258 2.3258 2.7461 2.7461 3.0694 3.0694 5.4560 5.4560 6.0051 6.0051 6.1172 6.1172 6.8923 6.8923 6.9318 6.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1298-0.6817 ( 19977 PWs) bands (ev): -96.0319 -96.0319 -27.2031 -27.2031 -27.1940 -27.1940 -27.1900 -27.1900 -27.1836 -27.1836 -10.9443 -10.9443 -10.9276 -10.9276 -10.9141 -10.9141 -10.8870 -10.8870 -10.7135 -10.7135 -10.6779 -10.6779 -10.6592 -10.6592 -10.6229 -10.6229 -10.6027 -10.6027 -10.5831 -10.5831 -10.5516 -10.5516 -10.5219 -10.5219 -5.6546 -5.6546 -5.5078 -5.5078 1.0017 1.0017 1.6897 1.6897 2.1939 2.1939 2.5309 2.5309 2.6193 2.6193 3.2407 3.2407 5.4788 5.4788 5.8784 5.8784 6.2417 6.2417 6.7815 6.7815 6.9087 6.9087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1298-0.3007 ( 19998 PWs) bands (ev): -96.0319 -96.0319 -27.2091 -27.2091 -27.2004 -27.2004 -27.1847 -27.1847 -27.1771 -27.1771 -10.9476 -10.9476 -10.9355 -10.9355 -10.8822 -10.8822 -10.8473 -10.8473 -10.7047 -10.7047 -10.6839 -10.6839 -10.6575 -10.6575 -10.6351 -10.6351 -10.6119 -10.6119 -10.5806 -10.5806 -10.5527 -10.5527 -10.5278 -10.5278 -5.7130 -5.7130 -5.5538 -5.5538 0.9175 0.9175 1.8627 1.8627 2.2116 2.2116 2.4907 2.4907 2.9208 2.9208 3.2106 3.2106 5.3767 5.3767 5.9146 5.9146 6.2704 6.2704 6.5511 6.5511 6.6025 6.6025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1298 0.0802 ( 20002 PWs) bands (ev): -96.0319 -96.0319 -27.2108 -27.2108 -27.2043 -27.2043 -27.1816 -27.1816 -27.1748 -27.1748 -10.9473 -10.9473 -10.9375 -10.9375 -10.8568 -10.8568 -10.8324 -10.8324 -10.6940 -10.6940 -10.6809 -10.6809 -10.6745 -10.6745 -10.6506 -10.6506 -10.5998 -10.5998 -10.5739 -10.5739 -10.5565 -10.5565 -10.5385 -10.5385 -5.7400 -5.7400 -5.5920 -5.5920 0.9025 0.9025 1.8078 1.8078 2.4120 2.4120 2.5132 2.5132 3.0924 3.0924 3.2293 3.2293 4.9138 4.9138 5.6531 5.6531 6.3457 6.3457 6.3686 6.3686 7.0811 7.0812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1298-1.4435 ( 20001 PWs) bands (ev): -96.0319 -96.0319 -27.2072 -27.2072 -27.2032 -27.2032 -27.1832 -27.1832 -27.1777 -27.1777 -10.9454 -10.9454 -10.9387 -10.9387 -10.8715 -10.8715 -10.8568 -10.8568 -10.7053 -10.7053 -10.6881 -10.6881 -10.6516 -10.6516 -10.6377 -10.6377 -10.6064 -10.6064 -10.5868 -10.5868 -10.5458 -10.5458 -10.5329 -10.5329 -5.6979 -5.6979 -5.5692 -5.5692 0.9495 0.9495 1.8359 1.8359 2.1656 2.1656 2.4959 2.4959 2.9372 2.9372 3.1947 3.1947 5.6214 5.6214 5.8635 5.8635 6.2277 6.2277 6.3571 6.3571 6.6799 6.6799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1298-1.0626 ( 19972 PWs) bands (ev): -96.0319 -96.0319 -27.2021 -27.2021 -27.1964 -27.1964 -27.1889 -27.1889 -27.1835 -27.1835 -10.9433 -10.9433 -10.9280 -10.9280 -10.9070 -10.9070 -10.8946 -10.8946 -10.7144 -10.7144 -10.6852 -10.6852 -10.6466 -10.6466 -10.6278 -10.6278 -10.6048 -10.6048 -10.5798 -10.5798 -10.5516 -10.5516 -10.5229 -10.5229 -5.6465 -5.6465 -5.5162 -5.5162 1.0091 1.0091 1.7513 1.7513 2.0648 2.0648 2.5288 2.5288 2.6763 2.6763 3.2305 3.2305 5.5294 5.5294 5.8932 5.8932 6.2824 6.2824 6.5487 6.5487 7.1156 7.1157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2329-0.0000 ( 19962 PWs) bands (ev): -96.0319 -96.0319 -27.1988 -27.1988 -27.1935 -27.1935 -27.1907 -27.1907 -27.1877 -27.1877 -10.9393 -10.9393 -10.9286 -10.9286 -10.9181 -10.9181 -10.9037 -10.9037 -10.7212 -10.7212 -10.6774 -10.6774 -10.6527 -10.6527 -10.6328 -10.6328 -10.5999 -10.5999 -10.5636 -10.5636 -10.5500 -10.5500 -10.5302 -10.5302 -5.6352 -5.6352 -5.4962 -5.4962 1.0312 1.0312 1.7875 1.7875 2.1889 2.1889 2.3178 2.3178 2.6755 2.6755 3.0868 3.0868 5.6677 5.6677 5.8794 5.8794 5.9749 5.9749 6.9534 6.9534 7.1052 7.1052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2329 0.3809 ( 19972 PWs) bands (ev): -96.0319 -96.0319 -27.2033 -27.2033 -27.1981 -27.1981 -27.1875 -27.1875 -27.1820 -27.1820 -10.9430 -10.9430 -10.9339 -10.9339 -10.9029 -10.9029 -10.8812 -10.8812 -10.7159 -10.7159 -10.6822 -10.6822 -10.6508 -10.6508 -10.6274 -10.6274 -10.6077 -10.6077 -10.5786 -10.5786 -10.5450 -10.5450 -10.5297 -10.5297 -5.6592 -5.6592 -5.5236 -5.5236 0.9879 0.9879 1.8539 1.8539 2.0691 2.0691 2.4220 2.4220 2.7855 2.7855 3.1448 3.1448 5.7035 5.7035 5.9794 5.9794 6.1764 6.1764 6.5236 6.5236 6.9626 6.9626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2329 0.7618 ( 20001 PWs) bands (ev): -96.0319 -96.0319 -27.2072 -27.2072 -27.2032 -27.2032 -27.1832 -27.1832 -27.1777 -27.1777 -10.9454 -10.9454 -10.9387 -10.9387 -10.8715 -10.8715 -10.8568 -10.8568 -10.7053 -10.7053 -10.6881 -10.6881 -10.6516 -10.6516 -10.6377 -10.6377 -10.6064 -10.6064 -10.5868 -10.5868 -10.5458 -10.5458 -10.5329 -10.5329 -5.6979 -5.6979 -5.5692 -5.5692 0.9495 0.9495 1.8359 1.8359 2.1656 2.1656 2.4959 2.4959 2.9372 2.9372 3.1947 3.1947 5.6214 5.6214 5.8635 5.8635 6.2277 6.2277 6.3571 6.3571 6.6799 6.6799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2329-0.7618 ( 20001 PWs) bands (ev): -96.0319 -96.0319 -27.2072 -27.2072 -27.2032 -27.2032 -27.1832 -27.1832 -27.1777 -27.1777 -10.9454 -10.9454 -10.9387 -10.9387 -10.8715 -10.8715 -10.8568 -10.8568 -10.7053 -10.7053 -10.6881 -10.6881 -10.6516 -10.6516 -10.6377 -10.6377 -10.6064 -10.6064 -10.5868 -10.5868 -10.5458 -10.5458 -10.5329 -10.5329 -5.6979 -5.6979 -5.5692 -5.5692 0.9495 0.9495 1.8359 1.8359 2.1656 2.1656 2.4959 2.4959 2.9372 2.9372 3.1947 3.1947 5.6214 5.6214 5.8635 5.8635 6.2277 6.2277 6.3571 6.3571 6.6799 6.6799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-1.2329-0.3809 ( 19972 PWs) bands (ev): -96.0319 -96.0319 -27.2033 -27.2033 -27.1981 -27.1981 -27.1875 -27.1875 -27.1820 -27.1820 -10.9430 -10.9430 -10.9339 -10.9339 -10.9029 -10.9029 -10.8812 -10.8812 -10.7159 -10.7159 -10.6822 -10.6822 -10.6508 -10.6508 -10.6274 -10.6274 -10.6077 -10.6077 -10.5786 -10.5786 -10.5450 -10.5450 -10.5297 -10.5297 -5.6592 -5.6592 -5.5236 -5.5236 0.9879 0.9879 1.8539 1.8539 2.0691 2.0691 2.4220 2.4220 2.7855 2.7855 3.1448 3.1448 5.7035 5.7035 5.9794 5.9794 6.1764 6.1764 6.5236 6.5236 6.9626 6.9626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8923-0.1704 ( 19964 PWs) bands (ev): -96.0319 -96.0319 -27.1983 -27.1983 -27.1940 -27.1940 -27.1914 -27.1914 -27.1870 -27.1870 -10.9435 -10.9435 -10.9379 -10.9379 -10.9140 -10.9140 -10.8931 -10.8931 -10.7198 -10.7198 -10.6771 -10.6771 -10.6526 -10.6526 -10.6362 -10.6362 -10.6023 -10.6023 -10.5590 -10.5590 -10.5472 -10.5472 -10.5348 -10.5348 -5.6454 -5.6454 -5.4853 -5.4853 0.9853 0.9853 1.8126 1.8126 2.1853 2.1853 2.3364 2.3364 2.7641 2.7641 3.0621 3.0621 5.3009 5.3009 6.0660 6.0660 6.3476 6.3476 6.5707 6.5707 7.0456 7.0456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8923 0.2105 ( 19960 PWs) bands (ev): -96.0319 -96.0319 -27.1986 -27.1986 -27.1936 -27.1936 -27.1910 -27.1910 -27.1874 -27.1874 -10.9402 -10.9402 -10.9336 -10.9336 -10.9172 -10.9172 -10.8982 -10.8982 -10.7201 -10.7201 -10.6797 -10.6797 -10.6514 -10.6514 -10.6326 -10.6326 -10.6019 -10.6019 -10.5628 -10.5628 -10.5478 -10.5478 -10.5321 -10.5321 -5.6393 -5.6393 -5.4919 -5.4919 1.0103 1.0103 1.8341 1.8341 2.1260 2.1260 2.3258 2.3258 2.7461 2.7461 3.0694 3.0694 5.4560 5.4560 6.0051 6.0051 6.1172 6.1172 6.8923 6.8923 6.9318 6.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8923 0.5914 ( 19972 PWs) bands (ev): -96.0319 -96.0319 -27.2021 -27.2021 -27.1964 -27.1964 -27.1889 -27.1889 -27.1835 -27.1835 -10.9433 -10.9433 -10.9280 -10.9280 -10.9070 -10.9070 -10.8946 -10.8946 -10.7144 -10.7144 -10.6852 -10.6852 -10.6466 -10.6466 -10.6278 -10.6278 -10.6048 -10.6048 -10.5798 -10.5798 -10.5516 -10.5516 -10.5229 -10.5229 -5.6465 -5.6465 -5.5162 -5.5162 1.0091 1.0091 1.7513 1.7513 2.0648 2.0648 2.5288 2.5288 2.6763 2.6763 3.2305 3.2305 5.5294 5.5294 5.8932 5.8932 6.2824 6.2824 6.5487 6.5487 7.1156 7.1157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8923-0.9323 ( 19972 PWs) bands (ev): -96.0319 -96.0319 -27.2033 -27.2033 -27.1981 -27.1981 -27.1875 -27.1875 -27.1820 -27.1820 -10.9430 -10.9430 -10.9339 -10.9339 -10.9029 -10.9029 -10.8812 -10.8812 -10.7159 -10.7159 -10.6822 -10.6822 -10.6508 -10.6508 -10.6274 -10.6274 -10.6077 -10.6077 -10.5786 -10.5786 -10.5450 -10.5450 -10.5297 -10.5297 -5.6592 -5.6592 -5.5236 -5.5236 0.9879 0.9879 1.8539 1.8539 2.0691 2.0691 2.4220 2.4220 2.7855 2.7855 3.1448 3.1448 5.7035 5.7035 5.9794 5.9794 6.1764 6.1764 6.5236 6.5236 6.9626 6.9626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8923-0.5513 ( 19940 PWs) bands (ev): -96.0319 -96.0319 -27.2016 -27.2016 -27.1971 -27.1971 -27.1887 -27.1887 -27.1834 -27.1834 -10.9439 -10.9439 -10.9346 -10.9346 -10.9109 -10.9109 -10.8819 -10.8819 -10.7144 -10.7144 -10.6871 -10.6871 -10.6470 -10.6470 -10.6314 -10.6314 -10.6049 -10.6049 -10.5682 -10.5682 -10.5520 -10.5520 -10.5295 -10.5295 -5.6577 -5.6577 -5.5042 -5.5042 0.9620 0.9620 1.7604 1.7604 2.1103 2.1103 2.5279 2.5279 2.7323 2.7323 3.2267 3.2267 5.3252 5.3252 5.9568 5.9568 6.3427 6.3427 6.4426 6.4426 7.1187 7.1187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.7185 ev ! total energy = -305.67251289 Ry Harris-Foulkes estimate = -305.67251289 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -135.27573989 Ry hartree contribution = 74.94060196 Ry xc contribution = -73.79182953 Ry ewald contribution = -171.54554542 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file K4BeAs2.save init_run : 32.12s CPU 32.54s WALL ( 1 calls) electrons : 761.56s CPU 767.51s WALL ( 1 calls) Called by init_run: wfcinit : 29.77s CPU 29.88s WALL ( 1 calls) potinit : 0.62s CPU 0.64s WALL ( 1 calls) Called by electrons: c_bands : 550.43s CPU 552.25s WALL ( 10 calls) sum_band : 203.95s CPU 206.25s WALL ( 10 calls) v_of_rho : 1.55s CPU 1.59s WALL ( 11 calls) v_h : 0.11s CPU 0.12s WALL ( 11 calls) v_xc : 1.44s CPU 1.47s WALL ( 11 calls) newd : 4.38s CPU 6.36s WALL ( 11 calls) mix_rho : 0.81s CPU 0.81s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.46s CPU 1.45s WALL ( 1323 calls) cegterg : 534.11s CPU 535.60s WALL ( 630 calls) Called by sum_band: sum_band:bec : 2.92s CPU 2.96s WALL ( 630 calls) addusdens : 4.18s CPU 6.22s WALL ( 10 calls) Called by *egterg: h_psi : 511.70s CPU 513.15s WALL ( 2531 calls) s_psi : 7.82s CPU 7.81s WALL ( 2531 calls) g_psi : 0.48s CPU 0.44s WALL ( 1838 calls) cdiaghg : 15.66s CPU 15.75s WALL ( 2468 calls) cegterg:over : 7.91s CPU 7.89s WALL ( 1838 calls) cegterg:upda : 7.03s CPU 7.12s WALL ( 1838 calls) cegterg:last : 2.73s CPU 2.78s WALL ( 630 calls) cdiaghg:chol : 0.89s CPU 0.94s WALL ( 2468 calls) cdiaghg:inve : 0.55s CPU 0.55s WALL ( 2468 calls) cdiaghg:para : 0.91s CPU 0.92s WALL ( 4936 calls) Called by h_psi: h_psi:vloc : 493.63s CPU 494.98s WALL ( 2531 calls) h_psi:vnl : 17.23s CPU 17.28s WALL ( 2531 calls) add_vuspsi : 8.19s CPU 8.35s WALL ( 2531 calls) General routines calbec : 12.06s CPU 11.96s WALL ( 3161 calls) fft : 2.54s CPU 2.58s WALL ( 325 calls) ffts : 0.11s CPU 0.12s WALL ( 84 calls) fftw : 378.37s CPU 379.18s WALL ( 492416 calls) interpolate : 0.96s CPU 0.99s WALL ( 84 calls) Parallel routines fft_scatter : 106.65s CPU 106.55s WALL ( 492825 calls) PWSCF : 13m25.39s CPU 13m36.51s WALL This run was terminated on: 19:29: 6 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=