Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:49:31 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 83 52 15 3387 1690 254 Max 84 53 16 3392 1706 256 Sum 3023 1897 541 122053 61161 9155 bravais-lattice index = 14 lattice parameter (alat) = 11.0284 a.u. unit-cell volume = 1280.5444 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.028447 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.183448 celldm(5)= 0.183448 celldm(6)= 0.183448 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.183448 0.983029 0.000000 ) a(3) = ( 0.183448 0.152381 0.971147 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.186615 -0.159617 ) b(2) = ( 0.000000 1.017264 -0.159617 ) b(3) = ( 0.000000 0.000000 1.029710 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 H 1.00 1.00790 H( 1.00) K 9.00 39.09830 K( 1.00) F 7.00 18.99840 F( 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2574275), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5148550), wk = 0.0156250 k( 4) = ( 0.0000000 0.2543159 -0.0399043), wk = 0.0312500 k( 5) = ( 0.0000000 0.2543159 0.2175233), wk = 0.0312500 k( 6) = ( 0.0000000 0.2543159 -0.5547593), wk = 0.0312500 k( 7) = ( 0.0000000 0.2543159 -0.2973318), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5086318 0.0798085), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5086318 0.3372361), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5086318 -0.4350465), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0466538 -0.0399043), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0466538 0.2175233), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0466538 -0.5547593), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0466538 -0.2973318), wk = 0.0312500 k( 15) = ( 0.2500000 0.2076621 -0.0798085), wk = 0.0312500 k( 16) = ( 0.2500000 0.2076621 0.1776190), wk = 0.0312500 k( 17) = ( 0.2500000 0.2076621 -0.5946636), wk = 0.0312500 k( 18) = ( 0.2500000 0.2076621 -0.3372361), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5552856 0.0399043), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5552856 0.2973318), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5552856 -0.4749508), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5552856 -0.2175233), wk = 0.0312500 k( 23) = ( 0.2500000 -0.3009697 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.3009697 0.2574275), wk = 0.0312500 k( 25) = ( 0.2500000 -0.3009697 -0.5148550), wk = 0.0312500 k( 26) = ( 0.2500000 -0.3009697 -0.2574275), wk = 0.0312500 k( 27) = ( -0.5000000 0.0933076 0.0798085), wk = 0.0156250 k( 28) = ( -0.5000000 0.0933076 0.3372361), wk = 0.0312500 k( 29) = ( -0.5000000 0.0933076 -0.4350465), wk = 0.0156250 k( 30) = ( -0.5000000 0.3476235 0.0399043), wk = 0.0312500 k( 31) = ( -0.5000000 0.3476235 0.2973318), wk = 0.0312500 k( 32) = ( -0.5000000 0.3476235 -0.4749508), wk = 0.0312500 k( 33) = ( -0.5000000 0.3476235 -0.2175233), wk = 0.0312500 k( 34) = ( -0.5000000 -0.4153242 0.1596171), wk = 0.0156250 k( 35) = ( -0.5000000 -0.4153242 0.4170446), wk = 0.0312500 k( 36) = ( -0.5000000 -0.4153242 -0.3552380), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 122053 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 61161 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 448, 96) NL pseudopotentials 0.66 Mb ( 224, 192) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3391) G-vector shells 0.02 Mb ( 2771) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.62 Mb ( 448, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.56 Mb ( 192, 2, 96) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 79.96228, renormalised to 80.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 61.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 total cpu time spent up to now is 21.7 secs total energy = -514.01045087 Ry Harris-Foulkes estimate = -515.03642234 Ry estimated scf accuracy < 1.47516713 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-03, avg # of iterations = 3.2 total cpu time spent up to now is 34.7 secs total energy = -514.38032206 Ry Harris-Foulkes estimate = -514.90136032 Ry estimated scf accuracy < 1.01113965 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 2.1 total cpu time spent up to now is 45.5 secs total energy = -514.59778012 Ry Harris-Foulkes estimate = -514.60948925 Ry estimated scf accuracy < 0.02441724 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-05, avg # of iterations = 6.8 total cpu time spent up to now is 62.1 secs total energy = -514.60425476 Ry Harris-Foulkes estimate = -514.60844059 Ry estimated scf accuracy < 0.01016389 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 2.0 total cpu time spent up to now is 72.5 secs total energy = -514.60599549 Ry Harris-Foulkes estimate = -514.60604439 Ry estimated scf accuracy < 0.00009894 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.24E-07, avg # of iterations = 4.9 total cpu time spent up to now is 86.3 secs total energy = -514.60601939 Ry Harris-Foulkes estimate = -514.60601876 Ry estimated scf accuracy < 0.00000643 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-09, avg # of iterations = 2.2 total cpu time spent up to now is 96.6 secs total energy = -514.60602025 Ry Harris-Foulkes estimate = -514.60602020 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-10, avg # of iterations = 3.0 total cpu time spent up to now is 109.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7637 PWs) bands (ev): -27.0346 -27.0346 -27.0057 -27.0057 -24.9494 -24.9494 -24.8666 -24.8666 -24.8666 -24.8666 -24.8302 -24.8302 -24.8302 -24.8302 -24.8081 -24.8081 -19.4263 -19.4263 -19.3902 -19.3902 -10.7831 -10.7831 -10.7225 -10.7225 -10.5668 -10.5668 -10.4786 -10.4786 -10.4475 -10.4475 -10.4381 -10.4381 -7.6757 -7.6757 -7.6745 -7.6745 -7.5225 -7.5225 -7.5108 -7.5108 -7.4410 -7.4410 -7.3297 -7.3297 -3.9023 -3.9023 -3.8968 -3.8968 -3.7745 -3.7745 -3.6976 -3.6976 -3.5800 -3.5800 -3.5699 -3.5699 -3.3881 -3.3881 -3.3860 -3.3860 -3.3398 -3.3398 -2.9926 -2.9926 -2.9896 -2.9896 -2.9653 -2.9653 -0.9651 -0.9651 -0.9550 -0.9550 -0.9315 -0.9315 -0.9170 -0.9170 -0.7388 -0.7388 -0.7253 -0.7253 5.8084 5.8084 8.9680 8.9680 8.9688 8.9688 10.1037 10.1037 10.1073 10.1074 10.4754 10.4754 10.4895 10.4896 10.8846 11.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2574 ( 7663 PWs) bands (ev): -27.0296 -27.0296 -27.0092 -27.0092 -24.9439 -24.9439 -24.8867 -24.8867 -24.8606 -24.8606 -24.8322 -24.8322 -24.8224 -24.8224 -24.8080 -24.8080 -19.4207 -19.4207 -19.3953 -19.3953 -10.7721 -10.7721 -10.7293 -10.7293 -10.5516 -10.5516 -10.4894 -10.4894 -10.4466 -10.4466 -10.4394 -10.4394 -7.6881 -7.6881 -7.6508 -7.6508 -7.5556 -7.5556 -7.5385 -7.5385 -7.4342 -7.4342 -7.3004 -7.3004 -3.8772 -3.8772 -3.8696 -3.8696 -3.7184 -3.7184 -3.6918 -3.6918 -3.6048 -3.6048 -3.5064 -3.5064 -3.4542 -3.4542 -3.3633 -3.3633 -3.3132 -3.3132 -3.1037 -3.1037 -3.0030 -3.0030 -2.9816 -2.9816 -0.9764 -0.9764 -0.9635 -0.9635 -0.9380 -0.9380 -0.9229 -0.9229 -0.7362 -0.7362 -0.7279 -0.7279 6.2593 6.2593 8.6570 8.6570 9.1257 9.1257 9.6074 9.6074 9.8613 9.8613 10.2029 10.2029 10.5363 10.5364 10.6067 10.6067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5149 ( 7666 PWs) bands (ev): -27.0187 -27.0187 -27.0187 -27.0187 -24.9219 -24.9219 -24.9219 -24.9219 -24.8445 -24.8445 -24.8445 -24.8445 -24.8119 -24.8119 -24.8119 -24.8119 -19.4077 -19.4077 -19.4077 -19.4077 -10.7486 -10.7486 -10.7486 -10.7486 -10.5182 -10.5182 -10.5182 -10.5182 -10.4430 -10.4430 -10.4430 -10.4430 -7.6752 -7.6752 -7.6752 -7.6752 -7.5750 -7.5750 -7.5750 -7.5750 -7.3399 -7.3399 -7.3399 -7.3399 -3.8701 -3.8701 -3.8701 -3.8701 -3.6554 -3.6554 -3.6554 -3.6554 -3.4786 -3.4786 -3.4786 -3.4786 -3.4399 -3.4399 -3.4399 -3.4399 -3.3021 -3.3021 -3.3021 -3.3021 -3.0008 -3.0008 -3.0008 -3.0008 -0.9777 -0.9777 -0.9777 -0.9777 -0.9375 -0.9375 -0.9375 -0.9375 -0.7315 -0.7315 -0.7315 -0.7315 7.4007 7.4007 7.4007 7.4007 9.5211 9.5211 9.5211 9.5211 9.6382 9.6382 9.6382 9.6382 10.6246 10.6247 10.6248 10.6249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2543-0.0399 ( 7663 PWs) bands (ev): -27.0296 -27.0296 -27.0092 -27.0092 -24.9439 -24.9439 -24.8867 -24.8867 -24.8606 -24.8606 -24.8322 -24.8322 -24.8224 -24.8224 -24.8080 -24.8080 -19.4207 -19.4207 -19.3953 -19.3953 -10.7721 -10.7721 -10.7293 -10.7293 -10.5516 -10.5516 -10.4894 -10.4894 -10.4466 -10.4466 -10.4394 -10.4394 -7.6881 -7.6881 -7.6508 -7.6508 -7.5556 -7.5556 -7.5385 -7.5385 -7.4342 -7.4342 -7.3004 -7.3004 -3.8772 -3.8772 -3.8696 -3.8696 -3.7183 -3.7183 -3.6918 -3.6918 -3.6048 -3.6048 -3.5064 -3.5064 -3.4542 -3.4542 -3.3633 -3.3633 -3.3132 -3.3132 -3.1037 -3.1037 -3.0030 -3.0030 -2.9816 -2.9816 -0.9764 -0.9764 -0.9635 -0.9635 -0.9380 -0.9380 -0.9229 -0.9229 -0.7362 -0.7362 -0.7279 -0.7279 6.2593 6.2593 8.6570 8.6570 9.1257 9.1257 9.6074 9.6074 9.8613 9.8613 10.2029 10.2029 10.5363 10.5363 10.6067 10.6068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2543 0.2175 ( 7643 PWs) bands (ev): -27.0282 -27.0282 -27.0094 -27.0094 -24.9394 -24.9394 -24.8771 -24.8771 -24.8671 -24.8671 -24.8382 -24.8382 -24.8234 -24.8234 -24.8111 -24.8111 -19.4179 -19.4179 -19.3973 -19.3973 -10.7721 -10.7721 -10.7271 -10.7271 -10.5498 -10.5498 -10.4903 -10.4903 -10.4538 -10.4538 -10.4290 -10.4290 -7.7109 -7.7109 -7.6290 -7.6290 -7.5676 -7.5676 -7.5212 -7.5212 -7.4586 -7.4586 -7.2879 -7.2879 -3.8614 -3.8614 -3.8446 -3.8446 -3.7176 -3.7176 -3.6680 -3.6680 -3.5739 -3.5739 -3.4845 -3.4845 -3.4412 -3.4412 -3.3859 -3.3859 -3.3133 -3.3133 -3.1227 -3.1227 -3.0840 -3.0840 -2.9942 -2.9942 -1.0066 -1.0066 -0.9633 -0.9633 -0.9211 -0.9211 -0.9046 -0.9046 -0.7798 -0.7798 -0.7064 -0.7064 6.5580 6.5580 8.8082 8.8082 8.9583 8.9583 9.4933 9.4933 9.6653 9.6653 9.9076 9.9076 10.5585 10.5586 10.7221 10.7224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2543-0.5548 ( 7650 PWs) bands (ev): -27.0212 -27.0212 -27.0150 -27.0150 -24.9248 -24.9248 -24.9084 -24.9084 -24.8511 -24.8511 -24.8454 -24.8454 -24.8208 -24.8208 -24.8085 -24.8085 -19.4092 -19.4092 -19.4055 -19.4055 -10.7587 -10.7587 -10.7375 -10.7375 -10.5300 -10.5300 -10.5068 -10.5068 -10.4535 -10.4535 -10.4263 -10.4263 -7.7146 -7.7146 -7.6265 -7.6265 -7.6138 -7.6138 -7.5751 -7.5751 -7.3623 -7.3623 -7.2926 -7.2926 -3.8658 -3.8658 -3.8170 -3.8170 -3.7073 -3.7073 -3.6069 -3.6069 -3.4897 -3.4897 -3.4610 -3.4610 -3.4382 -3.4382 -3.4121 -3.4121 -3.3254 -3.3254 -3.2748 -3.2748 -3.1023 -3.1023 -3.0015 -3.0015 -1.0123 -1.0123 -0.9862 -0.9862 -0.9176 -0.9176 -0.9027 -0.9027 -0.7947 -0.7947 -0.6914 -0.6914 7.5507 7.5507 7.8718 7.8718 9.1544 9.1544 9.2100 9.2100 9.4070 9.4070 9.9926 9.9927 10.2658 10.2658 10.7679 10.7679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2543-0.2973 ( 7648 PWs) bands (ev): -27.0237 -27.0237 -27.0137 -27.0137 -24.9362 -24.9362 -24.9000 -24.9000 -24.8647 -24.8647 -24.8260 -24.8260 -24.8227 -24.8227 -24.8068 -24.8068 -19.4153 -19.4153 -19.4002 -19.4002 -10.7571 -10.7571 -10.7409 -10.7409 -10.5328 -10.5328 -10.5050 -10.5050 -10.4488 -10.4488 -10.4344 -10.4344 -7.6731 -7.6731 -7.6574 -7.6574 -7.6193 -7.6193 -7.5628 -7.5628 -7.3842 -7.3842 -7.2805 -7.2805 -3.8764 -3.8764 -3.7717 -3.7717 -3.7518 -3.7518 -3.6564 -3.6564 -3.6192 -3.6192 -3.4850 -3.4850 -3.4558 -3.4558 -3.3643 -3.3643 -3.3027 -3.3027 -3.1370 -3.1370 -3.0790 -3.0790 -2.9970 -2.9970 -0.9968 -0.9968 -0.9846 -0.9846 -0.9266 -0.9266 -0.9147 -0.9147 -0.7719 -0.7719 -0.6952 -0.6952 6.7804 6.7804 8.6783 8.6783 8.8440 8.8440 9.5202 9.5202 9.6944 9.6944 9.7083 9.7083 10.3925 10.3927 10.5648 10.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5086 0.0798 ( 7666 PWs) bands (ev): -27.0187 -27.0187 -27.0187 -27.0187 -24.9219 -24.9219 -24.9219 -24.9219 -24.8445 -24.8445 -24.8445 -24.8445 -24.8119 -24.8119 -24.8119 -24.8119 -19.4077 -19.4077 -19.4077 -19.4077 -10.7486 -10.7486 -10.7486 -10.7486 -10.5182 -10.5182 -10.5182 -10.5182 -10.4430 -10.4430 -10.4430 -10.4430 -7.6752 -7.6752 -7.6752 -7.6752 -7.5750 -7.5750 -7.5750 -7.5750 -7.3399 -7.3399 -7.3399 -7.3399 -3.8702 -3.8702 -3.8701 -3.8701 -3.6554 -3.6554 -3.6554 -3.6554 -3.4787 -3.4787 -3.4786 -3.4786 -3.4399 -3.4399 -3.4399 -3.4399 -3.3021 -3.3021 -3.3021 -3.3021 -3.0008 -3.0008 -3.0008 -3.0008 -0.9777 -0.9777 -0.9777 -0.9777 -0.9375 -0.9375 -0.9375 -0.9375 -0.7315 -0.7315 -0.7315 -0.7315 7.4007 7.4007 7.4007 7.4007 9.5211 9.5211 9.5211 9.5211 9.6382 9.6382 9.6382 9.6382 10.6246 10.6247 10.6247 10.6249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5086 0.3372 ( 7650 PWs) bands (ev): -27.0212 -27.0212 -27.0150 -27.0150 -24.9248 -24.9248 -24.9084 -24.9084 -24.8511 -24.8511 -24.8454 -24.8454 -24.8208 -24.8208 -24.8085 -24.8085 -19.4092 -19.4092 -19.4055 -19.4055 -10.7587 -10.7587 -10.7375 -10.7375 -10.5300 -10.5300 -10.5068 -10.5068 -10.4535 -10.4535 -10.4263 -10.4263 -7.7146 -7.7146 -7.6265 -7.6265 -7.6138 -7.6138 -7.5751 -7.5751 -7.3623 -7.3623 -7.2926 -7.2926 -3.8658 -3.8658 -3.8170 -3.8170 -3.7073 -3.7073 -3.6069 -3.6069 -3.4897 -3.4897 -3.4610 -3.4610 -3.4382 -3.4382 -3.4121 -3.4121 -3.3254 -3.3254 -3.2748 -3.2748 -3.1023 -3.1023 -3.0015 -3.0015 -1.0123 -1.0123 -0.9862 -0.9862 -0.9176 -0.9176 -0.9027 -0.9027 -0.7947 -0.7947 -0.6914 -0.6914 7.5507 7.5507 7.8718 7.8718 9.1544 9.1545 9.2100 9.2100 9.4070 9.4071 9.9926 9.9926 10.2658 10.2658 10.7678 10.7679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5086-0.4350 ( 7644 PWs) bands (ev): -27.0218 -27.0218 -27.0131 -27.0131 -24.9269 -24.9269 -24.8859 -24.8859 -24.8652 -24.8652 -24.8504 -24.8504 -24.8275 -24.8275 -24.8056 -24.8056 -19.4095 -19.4095 -19.4044 -19.4044 -10.7630 -10.7630 -10.7325 -10.7325 -10.5356 -10.5356 -10.5015 -10.5015 -10.4556 -10.4556 -10.4178 -10.4178 -7.7548 -7.7548 -7.6271 -7.6271 -7.6149 -7.6149 -7.4814 -7.4814 -7.4680 -7.4680 -7.2438 -7.2438 -3.8557 -3.8557 -3.8002 -3.8002 -3.7218 -3.7218 -3.5298 -3.5298 -3.4903 -3.4903 -3.4245 -3.4245 -3.4123 -3.4123 -3.4011 -3.4011 -3.3400 -3.3400 -3.2672 -3.2672 -3.2601 -3.2601 -3.0077 -3.0077 -1.0133 -1.0133 -1.0083 -1.0083 -0.9037 -0.9037 -0.8753 -0.8753 -0.8349 -0.8349 -0.6800 -0.6800 8.2475 8.2475 8.3086 8.3086 8.4591 8.4591 8.9884 8.9884 9.2343 9.2344 9.6431 9.6431 10.4898 10.4898 10.8398 10.8402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0467-0.0399 ( 7663 PWs) bands (ev): -27.0296 -27.0296 -27.0092 -27.0092 -24.9439 -24.9439 -24.8867 -24.8867 -24.8606 -24.8606 -24.8322 -24.8322 -24.8223 -24.8223 -24.8080 -24.8080 -19.4207 -19.4207 -19.3953 -19.3953 -10.7721 -10.7721 -10.7293 -10.7293 -10.5516 -10.5516 -10.4894 -10.4894 -10.4466 -10.4466 -10.4394 -10.4394 -7.6881 -7.6881 -7.6508 -7.6508 -7.5556 -7.5556 -7.5385 -7.5385 -7.4342 -7.4342 -7.3004 -7.3004 -3.8772 -3.8772 -3.8696 -3.8696 -3.7184 -3.7184 -3.6918 -3.6918 -3.6048 -3.6048 -3.5064 -3.5064 -3.4542 -3.4542 -3.3633 -3.3633 -3.3132 -3.3132 -3.1037 -3.1037 -3.0030 -3.0030 -2.9816 -2.9816 -0.9764 -0.9764 -0.9635 -0.9635 -0.9380 -0.9380 -0.9229 -0.9229 -0.7362 -0.7362 -0.7279 -0.7279 6.2593 6.2593 8.6570 8.6570 9.1257 9.1257 9.6074 9.6074 9.8613 9.8614 10.2029 10.2029 10.5363 10.5363 10.6067 10.6067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0467 0.2175 ( 7643 PWs) bands (ev): -27.0282 -27.0282 -27.0094 -27.0094 -24.9394 -24.9394 -24.8771 -24.8771 -24.8671 -24.8671 -24.8382 -24.8382 -24.8234 -24.8234 -24.8111 -24.8111 -19.4179 -19.4179 -19.3973 -19.3973 -10.7721 -10.7721 -10.7271 -10.7271 -10.5498 -10.5498 -10.4903 -10.4903 -10.4538 -10.4538 -10.4290 -10.4290 -7.7109 -7.7109 -7.6290 -7.6290 -7.5676 -7.5676 -7.5212 -7.5212 -7.4586 -7.4586 -7.2879 -7.2879 -3.8614 -3.8614 -3.8446 -3.8446 -3.7176 -3.7176 -3.6681 -3.6681 -3.5739 -3.5739 -3.4845 -3.4845 -3.4412 -3.4412 -3.3858 -3.3858 -3.3133 -3.3133 -3.1227 -3.1227 -3.0840 -3.0840 -2.9942 -2.9942 -1.0066 -1.0066 -0.9633 -0.9633 -0.9211 -0.9211 -0.9046 -0.9046 -0.7798 -0.7798 -0.7064 -0.7064 6.5580 6.5580 8.8082 8.8082 8.9582 8.9582 9.4933 9.4933 9.6652 9.6652 9.9075 9.9076 10.5584 10.5585 10.7221 10.7222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0467-0.5548 ( 7650 PWs) bands (ev): -27.0212 -27.0212 -27.0150 -27.0150 -24.9248 -24.9248 -24.9084 -24.9084 -24.8511 -24.8511 -24.8454 -24.8454 -24.8208 -24.8208 -24.8085 -24.8085 -19.4092 -19.4092 -19.4055 -19.4055 -10.7587 -10.7587 -10.7375 -10.7375 -10.5300 -10.5300 -10.5068 -10.5068 -10.4535 -10.4535 -10.4263 -10.4263 -7.7145 -7.7145 -7.6266 -7.6266 -7.6138 -7.6138 -7.5751 -7.5751 -7.3623 -7.3623 -7.2926 -7.2926 -3.8657 -3.8657 -3.8170 -3.8170 -3.7073 -3.7073 -3.6069 -3.6069 -3.4897 -3.4897 -3.4610 -3.4610 -3.4382 -3.4382 -3.4121 -3.4121 -3.3254 -3.3254 -3.2748 -3.2748 -3.1023 -3.1023 -3.0015 -3.0015 -1.0123 -1.0123 -0.9862 -0.9862 -0.9176 -0.9176 -0.9027 -0.9027 -0.7947 -0.7947 -0.6914 -0.6914 7.5507 7.5507 7.8718 7.8718 9.1544 9.1544 9.2100 9.2100 9.4070 9.4070 9.9926 9.9926 10.2658 10.2658 10.7680 10.7681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0467-0.2973 ( 7648 PWs) bands (ev): -27.0237 -27.0237 -27.0137 -27.0137 -24.9362 -24.9362 -24.9000 -24.9000 -24.8647 -24.8647 -24.8260 -24.8260 -24.8227 -24.8227 -24.8068 -24.8068 -19.4153 -19.4153 -19.4002 -19.4002 -10.7571 -10.7571 -10.7409 -10.7409 -10.5328 -10.5328 -10.5050 -10.5050 -10.4488 -10.4488 -10.4344 -10.4344 -7.6731 -7.6731 -7.6574 -7.6574 -7.6193 -7.6193 -7.5628 -7.5628 -7.3842 -7.3842 -7.2805 -7.2805 -3.8764 -3.8764 -3.7717 -3.7717 -3.7518 -3.7518 -3.6564 -3.6564 -3.6192 -3.6192 -3.4850 -3.4850 -3.4558 -3.4558 -3.3643 -3.3643 -3.3027 -3.3027 -3.1371 -3.1371 -3.0790 -3.0790 -2.9970 -2.9970 -0.9968 -0.9968 -0.9846 -0.9846 -0.9266 -0.9266 -0.9147 -0.9147 -0.7719 -0.7719 -0.6952 -0.6952 6.7804 6.7804 8.6783 8.6783 8.8440 8.8440 9.5202 9.5202 9.6944 9.6944 9.7083 9.7083 10.3924 10.3925 10.5648 10.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2077-0.0798 ( 7643 PWs) bands (ev): -27.0282 -27.0282 -27.0094 -27.0094 -24.9394 -24.9394 -24.8771 -24.8771 -24.8671 -24.8671 -24.8382 -24.8382 -24.8234 -24.8234 -24.8111 -24.8111 -19.4179 -19.4179 -19.3973 -19.3973 -10.7721 -10.7721 -10.7271 -10.7271 -10.5498 -10.5498 -10.4903 -10.4903 -10.4538 -10.4538 -10.4290 -10.4290 -7.7109 -7.7109 -7.6290 -7.6290 -7.5676 -7.5676 -7.5212 -7.5212 -7.4586 -7.4586 -7.2879 -7.2879 -3.8614 -3.8614 -3.8446 -3.8446 -3.7176 -3.7176 -3.6681 -3.6681 -3.5739 -3.5739 -3.4845 -3.4845 -3.4412 -3.4412 -3.3858 -3.3858 -3.3133 -3.3133 -3.1227 -3.1227 -3.0840 -3.0840 -2.9942 -2.9942 -1.0066 -1.0066 -0.9633 -0.9633 -0.9211 -0.9211 -0.9046 -0.9046 -0.7798 -0.7798 -0.7064 -0.7064 6.5580 6.5580 8.8082 8.8082 8.9583 8.9583 9.4933 9.4933 9.6653 9.6653 9.9075 9.9075 10.5585 10.5586 10.7222 10.7222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2077 0.1776 ( 7628 PWs) bands (ev): -27.0281 -27.0281 -27.0086 -27.0086 -24.9300 -24.9300 -24.8629 -24.8629 -24.8628 -24.8628 -24.8367 -24.8367 -24.8367 -24.8367 -24.8295 -24.8295 -19.4164 -19.4164 -19.3978 -19.3978 -10.7750 -10.7750 -10.7233 -10.7233 -10.5511 -10.5511 -10.4886 -10.4886 -10.4641 -10.4641 -10.4181 -10.4181 -7.6551 -7.6551 -7.6526 -7.6526 -7.5448 -7.5448 -7.5348 -7.5348 -7.4375 -7.4375 -7.3607 -7.3607 -3.8175 -3.8175 -3.8094 -3.8094 -3.7227 -3.7227 -3.6348 -3.6348 -3.5239 -3.5239 -3.5184 -3.5184 -3.4253 -3.4253 -3.3627 -3.3627 -3.3623 -3.3623 -3.1455 -3.1455 -3.0811 -3.0811 -3.0805 -3.0805 -0.9832 -0.9832 -0.9472 -0.9472 -0.9450 -0.9450 -0.9081 -0.9081 -0.8371 -0.8371 -0.6698 -0.6698 6.7182 6.7182 8.8544 8.8544 8.8568 8.8568 9.7296 9.7296 9.7750 9.7750 9.7792 9.7792 10.2666 10.2666 10.2712 10.2712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2077-0.5947 ( 7650 PWs) bands (ev): -27.0220 -27.0220 -27.0132 -27.0132 -24.9154 -24.9154 -24.8962 -24.8962 -24.8573 -24.8573 -24.8380 -24.8380 -24.8327 -24.8327 -24.8218 -24.8218 -19.4096 -19.4096 -19.4041 -19.4041 -10.7621 -10.7621 -10.7333 -10.7333 -10.5333 -10.5333 -10.5028 -10.5028 -10.4597 -10.4597 -10.4197 -10.4197 -7.7009 -7.7009 -7.6311 -7.6311 -7.6044 -7.6044 -7.5190 -7.5190 -7.3801 -7.3801 -7.3597 -7.3597 -3.8119 -3.8119 -3.7840 -3.7840 -3.6886 -3.6886 -3.5558 -3.5558 -3.5142 -3.5142 -3.4758 -3.4758 -3.4440 -3.4440 -3.4121 -3.4121 -3.3478 -3.3478 -3.2658 -3.2658 -3.1032 -3.1032 -3.0915 -3.0915 -1.0047 -1.0047 -0.9681 -0.9681 -0.9277 -0.9277 -0.9068 -0.9068 -0.8289 -0.8289 -0.6760 -0.6760 7.5804 7.5804 8.1939 8.1939 9.0288 9.0288 9.3219 9.3219 9.4659 9.4659 9.8188 9.8188 10.2508 10.2510 10.3809 10.3810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2077-0.3372 ( 7657 PWs) bands (ev): -27.0216 -27.0216 -27.0146 -27.0146 -24.9303 -24.9303 -24.8917 -24.8917 -24.8745 -24.8745 -24.8328 -24.8328 -24.8181 -24.8181 -24.8117 -24.8117 -19.4126 -19.4126 -19.4021 -19.4021 -10.7543 -10.7543 -10.7420 -10.7420 -10.5286 -10.5286 -10.5081 -10.5081 -10.4456 -10.4456 -10.4344 -10.4344 -7.7153 -7.7153 -7.6432 -7.6432 -7.6290 -7.6290 -7.5043 -7.5043 -7.4211 -7.4211 -7.2717 -7.2717 -3.8341 -3.8341 -3.7865 -3.7865 -3.7315 -3.7315 -3.6359 -3.6359 -3.5734 -3.5734 -3.5072 -3.5072 -3.4265 -3.4265 -3.3747 -3.3747 -3.3273 -3.3273 -3.1181 -3.1181 -3.1100 -3.1100 -3.0763 -3.0763 -1.0137 -1.0137 -0.9866 -0.9866 -0.9158 -0.9158 -0.9000 -0.9000 -0.7716 -0.7716 -0.7169 -0.7169 7.1522 7.1522 8.6696 8.6696 9.0791 9.0791 9.1824 9.1825 9.5735 9.5735 9.5956 9.5956 10.2471 10.2471 10.5381 10.5383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5553 0.0399 ( 7650 PWs) bands (ev): -27.0212 -27.0212 -27.0150 -27.0150 -24.9248 -24.9248 -24.9084 -24.9084 -24.8511 -24.8511 -24.8454 -24.8454 -24.8208 -24.8208 -24.8085 -24.8085 -19.4092 -19.4092 -19.4055 -19.4055 -10.7587 -10.7587 -10.7375 -10.7375 -10.5300 -10.5300 -10.5068 -10.5068 -10.4535 -10.4535 -10.4263 -10.4263 -7.7145 -7.7145 -7.6266 -7.6266 -7.6138 -7.6138 -7.5751 -7.5751 -7.3623 -7.3623 -7.2926 -7.2926 -3.8657 -3.8657 -3.8170 -3.8170 -3.7073 -3.7073 -3.6069 -3.6069 -3.4897 -3.4897 -3.4610 -3.4610 -3.4382 -3.4382 -3.4121 -3.4121 -3.3254 -3.3254 -3.2748 -3.2748 -3.1023 -3.1023 -3.0015 -3.0015 -1.0123 -1.0123 -0.9862 -0.9862 -0.9176 -0.9176 -0.9027 -0.9027 -0.7947 -0.7947 -0.6914 -0.6914 7.5507 7.5507 7.8718 7.8718 9.1544 9.1545 9.2100 9.2100 9.4070 9.4071 9.9926 9.9926 10.2658 10.2658 10.7678 10.7679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5553 0.2973 ( 7650 PWs) bands (ev): -27.0220 -27.0220 -27.0132 -27.0132 -24.9154 -24.9154 -24.8962 -24.8962 -24.8573 -24.8573 -24.8380 -24.8380 -24.8327 -24.8327 -24.8218 -24.8218 -19.4096 -19.4096 -19.4041 -19.4041 -10.7621 -10.7621 -10.7333 -10.7333 -10.5333 -10.5333 -10.5028 -10.5028 -10.4597 -10.4597 -10.4197 -10.4197 -7.7009 -7.7009 -7.6311 -7.6311 -7.6044 -7.6044 -7.5190 -7.5190 -7.3801 -7.3801 -7.3597 -7.3597 -3.8119 -3.8119 -3.7840 -3.7840 -3.6886 -3.6886 -3.5558 -3.5558 -3.5142 -3.5142 -3.4758 -3.4758 -3.4440 -3.4440 -3.4121 -3.4121 -3.3478 -3.3478 -3.2658 -3.2658 -3.1032 -3.1032 -3.0915 -3.0915 -1.0047 -1.0047 -0.9681 -0.9681 -0.9277 -0.9277 -0.9068 -0.9068 -0.8289 -0.8289 -0.6760 -0.6760 7.5804 7.5804 8.1939 8.1939 9.0288 9.0288 9.3219 9.3219 9.4659 9.4659 9.8188 9.8188 10.2508 10.2508 10.3810 10.3810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5553-0.4750 ( 7618 PWs) bands (ev): -27.0200 -27.0200 -27.0139 -27.0139 -24.9104 -24.9104 -24.8754 -24.8754 -24.8704 -24.8704 -24.8544 -24.8544 -24.8330 -24.8330 -24.8202 -24.8202 -19.4083 -19.4083 -19.4046 -19.4046 -10.7575 -10.7575 -10.7365 -10.7365 -10.5290 -10.5290 -10.5064 -10.5064 -10.4516 -10.4516 -10.4238 -10.4238 -7.7102 -7.7102 -7.6358 -7.6358 -7.5918 -7.5918 -7.5169 -7.5169 -7.4259 -7.4259 -7.3218 -7.3218 -3.7801 -3.7801 -3.7413 -3.7413 -3.6749 -3.6749 -3.5801 -3.5801 -3.4792 -3.4792 -3.4596 -3.4596 -3.4452 -3.4452 -3.3798 -3.3798 -3.3440 -3.3440 -3.2630 -3.2630 -3.2558 -3.2558 -3.0966 -3.0966 -1.0037 -1.0037 -0.9852 -0.9852 -0.9123 -0.9123 -0.8957 -0.8957 -0.8202 -0.8202 -0.7081 -0.7081 8.2219 8.2219 8.6912 8.6912 8.7419 8.7419 9.0016 9.0016 9.2018 9.2018 9.4508 9.4508 10.2412 10.2412 10.5048 10.5050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5553-0.2175 ( 7644 PWs) bands (ev): -27.0175 -27.0175 -27.0175 -27.0175 -24.9109 -24.9109 -24.9109 -24.9109 -24.8542 -24.8542 -24.8542 -24.8542 -24.8157 -24.8157 -24.8157 -24.8157 -19.4070 -19.4070 -19.4070 -19.4070 -10.7496 -10.7496 -10.7451 -10.7451 -10.5183 -10.5183 -10.5176 -10.5176 -10.4404 -10.4404 -10.4359 -10.4359 -7.6936 -7.6936 -7.6927 -7.6927 -7.5807 -7.5807 -7.5785 -7.5785 -7.3233 -7.3233 -7.3230 -7.3230 -3.8094 -3.8094 -3.8052 -3.8052 -3.6624 -3.6624 -3.6599 -3.6599 -3.4747 -3.4747 -3.4675 -3.4675 -3.4161 -3.4161 -3.4112 -3.4112 -3.3094 -3.3094 -3.2950 -3.2950 -3.1014 -3.1014 -3.0947 -3.0947 -1.0090 -1.0090 -1.0039 -1.0039 -0.9013 -0.9013 -0.8943 -0.8943 -0.7558 -0.7558 -0.7540 -0.7540 8.1009 8.1009 8.1010 8.1010 9.0229 9.0229 9.0237 9.0237 9.4022 9.4022 9.4051 9.4051 10.6804 10.6804 10.6823 10.6823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3010 0.0000 ( 7648 PWs) bands (ev): -27.0237 -27.0237 -27.0137 -27.0137 -24.9362 -24.9362 -24.9000 -24.9000 -24.8647 -24.8647 -24.8260 -24.8260 -24.8227 -24.8227 -24.8068 -24.8068 -19.4153 -19.4153 -19.4002 -19.4002 -10.7571 -10.7571 -10.7409 -10.7409 -10.5328 -10.5328 -10.5050 -10.5050 -10.4488 -10.4488 -10.4344 -10.4344 -7.6731 -7.6731 -7.6574 -7.6574 -7.6193 -7.6193 -7.5628 -7.5628 -7.3842 -7.3842 -7.2805 -7.2805 -3.8764 -3.8764 -3.7717 -3.7717 -3.7518 -3.7518 -3.6564 -3.6564 -3.6192 -3.6192 -3.4850 -3.4850 -3.4558 -3.4558 -3.3643 -3.3643 -3.3027 -3.3027 -3.1371 -3.1371 -3.0790 -3.0790 -2.9970 -2.9970 -0.9968 -0.9968 -0.9846 -0.9846 -0.9266 -0.9266 -0.9147 -0.9147 -0.7719 -0.7719 -0.6952 -0.6952 6.7804 6.7804 8.6783 8.6783 8.8440 8.8440 9.5202 9.5202 9.6944 9.6944 9.7083 9.7083 10.3925 10.3927 10.5648 10.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3010 0.2574 ( 7657 PWs) bands (ev): -27.0216 -27.0216 -27.0146 -27.0146 -24.9303 -24.9303 -24.8917 -24.8917 -24.8745 -24.8745 -24.8328 -24.8328 -24.8181 -24.8181 -24.8117 -24.8117 -19.4126 -19.4126 -19.4021 -19.4021 -10.7543 -10.7543 -10.7420 -10.7420 -10.5286 -10.5286 -10.5081 -10.5081 -10.4456 -10.4456 -10.4344 -10.4344 -7.7153 -7.7153 -7.6432 -7.6432 -7.6290 -7.6290 -7.5043 -7.5043 -7.4211 -7.4211 -7.2717 -7.2717 -3.8341 -3.8341 -3.7865 -3.7865 -3.7315 -3.7315 -3.6359 -3.6359 -3.5734 -3.5734 -3.5072 -3.5072 -3.4265 -3.4265 -3.3747 -3.3747 -3.3273 -3.3273 -3.1181 -3.1181 -3.1100 -3.1100 -3.0763 -3.0763 -1.0137 -1.0137 -0.9866 -0.9866 -0.9158 -0.9158 -0.9000 -0.9000 -0.7716 -0.7716 -0.7169 -0.7169 7.1522 7.1522 8.6696 8.6696 9.0791 9.0791 9.1824 9.1825 9.5735 9.5735 9.5956 9.5956 10.2471 10.2471 10.5382 10.5382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3010-0.5149 ( 7644 PWs) bands (ev): -27.0175 -27.0175 -27.0175 -27.0175 -24.9109 -24.9109 -24.9109 -24.9109 -24.8542 -24.8542 -24.8542 -24.8542 -24.8157 -24.8157 -24.8157 -24.8157 -19.4070 -19.4070 -19.4070 -19.4070 -10.7496 -10.7496 -10.7451 -10.7451 -10.5183 -10.5183 -10.5176 -10.5176 -10.4404 -10.4404 -10.4359 -10.4359 -7.6936 -7.6936 -7.6927 -7.6927 -7.5807 -7.5807 -7.5785 -7.5785 -7.3233 -7.3233 -7.3230 -7.3230 -3.8094 -3.8094 -3.8052 -3.8052 -3.6624 -3.6624 -3.6599 -3.6599 -3.4747 -3.4747 -3.4675 -3.4675 -3.4161 -3.4161 -3.4112 -3.4112 -3.3094 -3.3094 -3.2950 -3.2950 -3.1014 -3.1014 -3.0947 -3.0947 -1.0090 -1.0090 -1.0039 -1.0039 -0.9013 -0.9013 -0.8943 -0.8943 -0.7558 -0.7558 -0.7540 -0.7540 8.1009 8.1009 8.1010 8.1010 9.0229 9.0229 9.0237 9.0237 9.4022 9.4022 9.4051 9.4051 10.6804 10.6804 10.6823 10.6823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3010-0.2574 ( 7657 PWs) bands (ev): -27.0216 -27.0216 -27.0146 -27.0146 -24.9303 -24.9303 -24.8917 -24.8917 -24.8745 -24.8745 -24.8327 -24.8327 -24.8181 -24.8181 -24.8117 -24.8117 -19.4126 -19.4126 -19.4021 -19.4021 -10.7543 -10.7543 -10.7420 -10.7420 -10.5286 -10.5286 -10.5081 -10.5081 -10.4456 -10.4456 -10.4344 -10.4344 -7.7153 -7.7153 -7.6432 -7.6432 -7.6289 -7.6289 -7.5044 -7.5044 -7.4211 -7.4211 -7.2717 -7.2717 -3.8341 -3.8341 -3.7865 -3.7865 -3.7315 -3.7315 -3.6359 -3.6359 -3.5734 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0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0933 0.0798 ( 7666 PWs) bands (ev): -27.0187 -27.0187 -27.0187 -27.0187 -24.9219 -24.9219 -24.9219 -24.9219 -24.8445 -24.8445 -24.8445 -24.8445 -24.8119 -24.8119 -24.8118 -24.8118 -19.4077 -19.4077 -19.4077 -19.4077 -10.7486 -10.7486 -10.7486 -10.7486 -10.5182 -10.5182 -10.5182 -10.5182 -10.4430 -10.4430 -10.4430 -10.4430 -7.6752 -7.6752 -7.6752 -7.6752 -7.5750 -7.5750 -7.5750 -7.5750 -7.3399 -7.3399 -7.3399 -7.3399 -3.8701 -3.8701 -3.8701 -3.8701 -3.6554 -3.6554 -3.6554 -3.6554 -3.4786 -3.4786 -3.4786 -3.4786 -3.4399 -3.4399 -3.4399 -3.4399 -3.3021 -3.3021 -3.3021 -3.3021 -3.0008 -3.0008 -3.0008 -3.0008 -0.9777 -0.9777 -0.9777 -0.9777 -0.9375 -0.9375 -0.9375 -0.9375 -0.7315 -0.7315 -0.7315 -0.7315 7.4007 7.4007 7.4007 7.4007 9.5211 9.5211 9.5211 9.5211 9.6382 9.6382 9.6382 9.6382 10.6246 10.6246 10.6246 10.6248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0933 0.3372 ( 7650 PWs) bands (ev): -27.0212 -27.0212 -27.0150 -27.0150 -24.9248 -24.9248 -24.9084 -24.9084 -24.8512 -24.8512 -24.8454 -24.8454 -24.8208 -24.8208 -24.8085 -24.8085 -19.4092 -19.4092 -19.4055 -19.4055 -10.7587 -10.7587 -10.7375 -10.7375 -10.5300 -10.5300 -10.5068 -10.5068 -10.4535 -10.4535 -10.4263 -10.4263 -7.7145 -7.7145 -7.6266 -7.6266 -7.6138 -7.6138 -7.5751 -7.5751 -7.3623 -7.3623 -7.2926 -7.2926 -3.8657 -3.8657 -3.8170 -3.8170 -3.7073 -3.7073 -3.6069 -3.6069 -3.4897 -3.4897 -3.4610 -3.4610 -3.4382 -3.4382 -3.4121 -3.4121 -3.3254 -3.3254 -3.2748 -3.2748 -3.1023 -3.1023 -3.0015 -3.0015 -1.0123 -1.0123 -0.9862 -0.9862 -0.9176 -0.9176 -0.9027 -0.9027 -0.7947 -0.7947 -0.6914 -0.6914 7.5507 7.5507 7.8718 7.8718 9.1544 9.1545 9.2100 9.2100 9.4070 9.4071 9.9926 9.9926 10.2658 10.2658 10.7679 10.7680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0933-0.4350 ( 7644 PWs) bands (ev): -27.0218 -27.0218 -27.0131 -27.0131 -24.9269 -24.9269 -24.8859 -24.8859 -24.8652 -24.8652 -24.8505 -24.8505 -24.8275 -24.8275 -24.8056 -24.8056 -19.4095 -19.4095 -19.4044 -19.4044 -10.7630 -10.7630 -10.7325 -10.7325 -10.5356 -10.5356 -10.5015 -10.5015 -10.4556 -10.4556 -10.4178 -10.4178 -7.7548 -7.7548 -7.6271 -7.6271 -7.6149 -7.6149 -7.4813 -7.4813 -7.4680 -7.4680 -7.2438 -7.2438 -3.8557 -3.8557 -3.8002 -3.8002 -3.7218 -3.7218 -3.5298 -3.5298 -3.4903 -3.4903 -3.4245 -3.4245 -3.4123 -3.4123 -3.4011 -3.4011 -3.3401 -3.3401 -3.2672 -3.2672 -3.2601 -3.2601 -3.0076 -3.0076 -1.0133 -1.0133 -1.0083 -1.0083 -0.9037 -0.9037 -0.8753 -0.8753 -0.8349 -0.8349 -0.6800 -0.6800 8.2475 8.2475 8.3086 8.3086 8.4591 8.4591 8.9884 8.9884 9.2343 9.2343 9.6431 9.6431 10.4898 10.4898 10.8398 10.8400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-7.6138 -7.5751 -7.5751 -7.3623 -7.3623 -7.2926 -7.2926 -3.8657 -3.8657 -3.8170 -3.8170 -3.7073 -3.7073 -3.6069 -3.6069 -3.4897 -3.4897 -3.4610 -3.4610 -3.4382 -3.4382 -3.4121 -3.4121 -3.3254 -3.3254 -3.2748 -3.2748 -3.1023 -3.1023 -3.0015 -3.0015 -1.0123 -1.0123 -0.9862 -0.9862 -0.9176 -0.9176 -0.9027 -0.9027 -0.7947 -0.7947 -0.6914 -0.6914 7.5507 7.5507 7.8718 7.8718 9.1544 9.1545 9.2100 9.2100 9.4070 9.4070 9.9926 9.9926 10.2658 10.2658 10.7679 10.7679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3476 0.2973 ( 7650 PWs) bands (ev): -27.0220 -27.0220 -27.0132 -27.0132 -24.9154 -24.9154 -24.8962 -24.8962 -24.8574 -24.8574 -24.8380 -24.8380 -24.8327 -24.8327 -24.8218 -24.8218 -19.4096 -19.4096 -19.4041 -19.4041 -10.7621 -10.7621 -10.7333 -10.7333 -10.5333 -10.5333 -10.5028 -10.5028 -10.4597 -10.4597 -10.4197 -10.4197 -7.7009 -7.7009 -7.6311 -7.6311 -7.6044 -7.6044 -7.5191 -7.5191 -7.3801 -7.3801 -7.3596 -7.3596 -3.8119 -3.8119 -3.7840 -3.7840 -3.6886 -3.6886 -3.5558 -3.5558 -3.5142 -3.5142 -3.4758 -3.4758 -3.4440 -3.4440 -3.4121 -3.4121 -3.3479 -3.3479 -3.2658 -3.2658 -3.1032 -3.1032 -3.0915 -3.0915 -1.0047 -1.0047 -0.9681 -0.9681 -0.9277 -0.9277 -0.9068 -0.9068 -0.8289 -0.8289 -0.6760 -0.6760 7.5804 7.5804 8.1939 8.1939 9.0288 9.0288 9.3219 9.3219 9.4659 9.4659 9.8188 9.8188 10.2508 10.2510 10.3809 10.3810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3476-0.4750 ( 7618 PWs) bands (ev): -27.0200 -27.0200 -27.0139 -27.0139 -24.9104 -24.9104 -24.8754 -24.8754 -24.8704 -24.8704 -24.8544 -24.8544 -24.8330 -24.8330 -24.8201 -24.8201 -19.4083 -19.4083 -19.4046 -19.4046 -10.7575 -10.7575 -10.7365 -10.7365 -10.5290 -10.5290 -10.5064 -10.5064 -10.4516 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3476-0.2175 ( 7644 PWs) bands (ev): -27.0175 -27.0175 -27.0175 -27.0175 -24.9109 -24.9109 -24.9109 -24.9109 -24.8542 -24.8542 -24.8542 -24.8542 -24.8157 -24.8157 -24.8157 -24.8157 -19.4070 -19.4070 -19.4070 -19.4070 -10.7496 -10.7496 -10.7451 -10.7451 -10.5183 -10.5183 -10.5176 -10.5176 -10.4404 -10.4404 -10.4359 -10.4359 -7.6936 -7.6936 -7.6927 -7.6927 -7.5807 -7.5807 -7.5785 -7.5785 -7.3233 -7.3233 -7.3230 -7.3230 -3.8094 -3.8094 -3.8052 -3.8052 -3.6624 -3.6624 -3.6599 -3.6599 -3.4747 -3.4747 -3.4675 -3.4675 -3.4161 -3.4161 -3.4113 -3.4113 -3.3094 -3.3094 -3.2950 -3.2950 -3.1014 -3.1014 -3.0947 -3.0947 -1.0090 -1.0090 -1.0039 -1.0039 -0.9013 -0.9013 -0.8943 -0.8943 -0.7558 -0.7558 -0.7540 -0.7540 8.1009 8.1009 8.1010 8.1010 9.0229 9.0229 9.0237 9.0237 9.4022 9.4022 9.4051 9.4051 10.6802 10.6804 10.6822 10.6823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4153 0.1596 ( 7644 PWs) bands (ev): -27.0218 -27.0218 -27.0131 -27.0131 -24.9269 -24.9269 -24.8859 -24.8859 -24.8652 -24.8652 -24.8505 -24.8505 -24.8275 -24.8275 -24.8056 -24.8056 -19.4095 -19.4095 -19.4044 -19.4044 -10.7630 -10.7630 -10.7325 -10.7325 -10.5356 -10.5356 -10.5015 -10.5015 -10.4556 -10.4556 -10.4178 -10.4178 -7.7548 -7.7548 -7.6271 -7.6271 -7.6149 -7.6149 -7.4814 -7.4814 -7.4680 -7.4680 -7.2438 -7.2438 -3.8557 -3.8557 -3.8002 -3.8002 -3.7218 -3.7218 -3.5298 -3.5298 -3.4903 -3.4903 -3.4245 -3.4245 -3.4123 -3.4123 -3.4011 -3.4011 -3.3401 -3.3401 -3.2672 -3.2672 -3.2601 -3.2601 -3.0077 -3.0077 -1.0133 -1.0133 -1.0083 -1.0083 -0.9037 -0.9037 -0.8753 -0.8753 -0.8349 -0.8349 -0.6800 -0.6800 8.2475 8.2475 8.3086 8.3086 8.4591 8.4591 8.9884 8.9884 9.2343 9.2344 9.6431 9.6431 10.4898 10.4899 10.8398 10.8790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4153 0.4170 ( 7618 PWs) bands (ev): -27.0200 -27.0200 -27.0139 -27.0139 -24.9104 -24.9104 -24.8754 -24.8754 -24.8704 -24.8704 -24.8544 -24.8544 -24.8330 -24.8330 -24.8201 -24.8201 -19.4083 -19.4083 -19.4046 -19.4046 -10.7575 -10.7575 -10.7365 -10.7365 -10.5290 -10.5290 -10.5064 -10.5064 -10.4516 -10.4516 -10.4238 -10.4238 -7.7102 -7.7102 -7.6358 -7.6358 -7.5918 -7.5918 -7.5169 -7.5169 -7.4259 -7.4259 -7.3218 -7.3218 -3.7801 -3.7801 -3.7413 -3.7413 -3.6749 -3.6749 -3.5801 -3.5801 -3.4792 -3.4792 -3.4596 -3.4596 -3.4452 -3.4452 -3.3798 -3.3798 -3.3440 -3.3440 -3.2630 -3.2630 -3.2558 -3.2558 -3.0966 -3.0966 -1.0037 -1.0037 -0.9852 -0.9852 -0.9123 -0.9123 -0.8957 -0.8957 -0.8202 -0.8202 -0.7081 -0.7081 8.2219 8.2219 8.6912 8.6912 8.7419 8.7419 9.0016 9.0016 9.2018 9.2018 9.4508 9.4508 10.2412 10.2412 10.5048 10.5049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4153-0.3552 ( 7594 PWs) bands (ev): -27.0165 -27.0165 -27.0165 -27.0165 -24.8807 -24.8807 -24.8807 -24.8807 -24.8512 -24.8512 -24.8512 -24.8512 -24.8511 -24.8511 -24.8511 -24.8511 -19.4060 -19.4060 -19.4060 -19.4060 -10.7464 -10.7464 -10.7464 -10.7464 -10.5170 -10.5170 -10.5170 -10.5170 -10.4384 -10.4384 -10.4384 -10.4384 -7.6007 -7.6007 -7.6007 -7.6007 -7.5946 -7.5946 -7.5946 -7.5946 -7.4124 -7.4124 -7.4124 -7.4124 -3.6275 -3.6275 -3.6275 -3.6275 -3.5933 -3.5933 -3.5933 -3.5933 -3.5919 -3.5919 -3.5919 -3.5919 -3.4177 -3.4177 -3.4177 -3.4177 -3.2570 -3.2570 -3.2570 -3.2570 -3.2568 -3.2568 -3.2568 -3.2568 -0.9666 -0.9666 -0.9666 -0.9666 -0.9308 -0.9308 -0.9308 -0.9308 -0.7700 -0.7700 -0.7700 -0.7700 8.7121 8.7121 8.7121 8.7121 9.0727 9.0727 9.0727 9.0727 9.0765 9.0765 9.0765 9.0765 10.1471 10.1471 10.1471 10.1472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.5341 ev ! total energy = -514.60602028 Ry Harris-Foulkes estimate = -514.60602028 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -291.49721647 Ry hartree contribution = 180.71247819 Ry xc contribution = -104.92791636 Ry ewald contribution = -298.89336564 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KH3F4.save init_run : 3.84s CPU 4.04s WALL ( 1 calls) electrons : 102.66s CPU 104.21s WALL ( 1 calls) Called by init_run: wfcinit : 3.40s CPU 3.48s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 90.42s CPU 91.58s WALL ( 8 calls) sum_band : 11.55s CPU 11.66s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 0.65s CPU 0.68s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.26s WALL ( 612 calls) cegterg : 88.09s CPU 88.91s WALL ( 288 calls) Called by sum_band: sum_band:bec : 1.02s CPU 1.01s WALL ( 288 calls) addusdens : 0.51s CPU 0.52s WALL ( 8 calls) Called by *egterg: h_psi : 53.10s CPU 53.56s WALL ( 1427 calls) s_psi : 4.63s CPU 4.59s WALL ( 1427 calls) g_psi : 0.12s CPU 0.13s WALL ( 1103 calls) cdiaghg : 21.95s CPU 22.25s WALL ( 1391 calls) cegterg:over : 3.81s CPU 3.86s WALL ( 1103 calls) cegterg:upda : 3.19s CPU 3.21s WALL ( 1103 calls) cegterg:last : 1.10s CPU 1.10s WALL ( 288 calls) cdiaghg:chol : 1.21s CPU 1.32s WALL ( 1391 calls) cdiaghg:inve : 1.03s CPU 0.99s WALL ( 1391 calls) cdiaghg:para : 1.82s CPU 1.76s WALL ( 2782 calls) Called by h_psi: h_psi:vloc : 45.88s CPU 46.36s WALL ( 1427 calls) h_psi:vnl : 7.00s CPU 6.99s WALL ( 1427 calls) add_vuspsi : 3.42s CPU 3.39s WALL ( 1427 calls) General routines calbec : 4.79s CPU 4.84s WALL ( 1715 calls) fft : 0.11s CPU 0.11s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 50.12s CPU 50.84s WALL ( 369168 calls) interpolate : 0.04s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 17.43s CPU 18.00s WALL ( 369499 calls) PWSCF : 1m51.94s CPU 1m57.13s WALL This run was terminated on: 17:51:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=