Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:59:57 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 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 104 62 17 4083 1882 286 Max 105 63 18 4087 1913 291 Sum 3777 2259 643 147059 68211 10377 bravais-lattice index = 14 lattice parameter (alat) = 12.4303 a.u. unit-cell volume = 1204.3458 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.430344 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.571697 celldm(5)= 0.571697 celldm(6)= 0.571697 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.571697 0.820465 0.000000 ) a(3) = ( 0.571697 0.298440 0.764261 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.696797 -0.475943 ) b(2) = ( 0.000000 1.218822 -0.475943 ) b(3) = ( 0.000000 0.000000 1.308453 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) W 14.00 183.84000 W( 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 0.2616906), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5233811), wk = 0.0160000 k( 4) = ( 0.0000000 0.2437644 -0.0951887), wk = 0.0160000 k( 5) = ( 0.0000000 0.2437644 0.1665019), wk = 0.0160000 k( 6) = ( 0.0000000 0.2437644 0.4281924), wk = 0.0160000 k( 7) = ( 0.0000000 0.2437644 -0.6185698), wk = 0.0160000 k( 8) = ( 0.0000000 0.2437644 -0.3568792), wk = 0.0160000 k( 9) = ( 0.0000000 0.4875287 -0.1903774), wk = 0.0160000 k( 10) = ( 0.0000000 0.4875287 0.0713132), wk = 0.0160000 k( 11) = ( 0.0000000 0.4875287 0.3330037), wk = 0.0160000 k( 12) = ( 0.0000000 0.4875287 -0.7137585), wk = 0.0160000 k( 13) = ( 0.0000000 0.4875287 -0.4520679), wk = 0.0160000 k( 14) = ( 0.2000000 -0.1393595 -0.0951887), wk = 0.0160000 k( 15) = ( 0.2000000 -0.1393595 0.1665019), wk = 0.0160000 k( 16) = ( 0.2000000 -0.1393595 0.4281924), wk = 0.0160000 k( 17) = ( 0.2000000 -0.1393595 -0.6185698), wk = 0.0160000 k( 18) = ( 0.2000000 -0.1393595 -0.3568792), wk = 0.0160000 k( 19) = ( 0.2000000 0.1044049 -0.1903774), wk = 0.0160000 k( 20) = ( 0.2000000 0.1044049 0.0713132), wk = 0.0160000 k( 21) = ( 0.2000000 0.1044049 0.3330037), wk = 0.0160000 k( 22) = ( 0.2000000 0.1044049 -0.7137585), wk = 0.0160000 k( 23) = ( 0.2000000 0.1044049 -0.4520679), wk = 0.0160000 k( 24) = ( 0.2000000 0.3481692 -0.2855661), wk = 0.0160000 k( 25) = ( 0.2000000 0.3481692 -0.0238755), wk = 0.0160000 k( 26) = ( 0.2000000 0.3481692 0.2378150), wk = 0.0160000 k( 27) = ( 0.2000000 0.3481692 -0.8089472), wk = 0.0160000 k( 28) = ( 0.2000000 0.3481692 -0.5472566), wk = 0.0160000 k( 29) = ( 0.2000000 -0.6268882 0.0951887), wk = 0.0160000 k( 30) = ( 0.2000000 -0.6268882 0.3568792), wk = 0.0160000 k( 31) = ( 0.2000000 -0.6268882 0.6185698), wk = 0.0160000 k( 32) = ( 0.2000000 -0.6268882 -0.4281924), wk = 0.0160000 k( 33) = ( 0.2000000 -0.6268882 -0.1665019), wk = 0.0160000 k( 34) = ( 0.2000000 -0.3831238 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.3831238 0.2616906), wk = 0.0160000 k( 36) = ( 0.2000000 -0.3831238 0.5233811), wk = 0.0160000 k( 37) = ( 0.2000000 -0.3831238 -0.5233811), wk = 0.0160000 k( 38) = ( 0.2000000 -0.3831238 -0.2616906), wk = 0.0160000 k( 39) = ( 0.4000000 -0.2787189 -0.1903774), wk = 0.0160000 k( 40) = ( 0.4000000 -0.2787189 0.0713132), wk = 0.0160000 k( 41) = ( 0.4000000 -0.2787189 0.3330037), wk = 0.0160000 k( 42) = ( 0.4000000 -0.2787189 -0.7137585), wk = 0.0160000 k( 43) = ( 0.4000000 -0.2787189 -0.4520679), wk = 0.0160000 k( 44) = ( 0.4000000 -0.0349546 -0.2855661), wk = 0.0160000 k( 45) = ( 0.4000000 -0.0349546 -0.0238755), wk = 0.0160000 k( 46) = ( 0.4000000 -0.0349546 0.2378150), wk = 0.0160000 k( 47) = ( 0.4000000 -0.0349546 -0.8089472), wk = 0.0160000 k( 48) = ( 0.4000000 -0.0349546 -0.5472566), wk = 0.0160000 k( 49) = ( 0.4000000 0.2088098 -0.3807548), wk = 0.0160000 k( 50) = ( 0.4000000 0.2088098 -0.1190642), wk = 0.0160000 k( 51) = ( 0.4000000 0.2088098 0.1426263), wk = 0.0160000 k( 52) = ( 0.4000000 0.2088098 -0.9041359), wk = 0.0160000 k( 53) = ( 0.4000000 0.2088098 -0.6424453), wk = 0.0160000 k( 54) = ( 0.4000000 -0.7662476 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.7662476 0.2616906), wk = 0.0160000 k( 56) = ( 0.4000000 -0.7662476 0.5233811), wk = 0.0160000 k( 57) = ( 0.4000000 -0.7662476 -0.5233811), wk = 0.0160000 k( 58) = ( 0.4000000 -0.7662476 -0.2616906), wk = 0.0160000 k( 59) = ( 0.4000000 -0.5224833 -0.0951887), wk = 0.0160000 k( 60) = ( 0.4000000 -0.5224833 0.1665019), wk = 0.0160000 k( 61) = ( 0.4000000 -0.5224833 0.4281924), wk = 0.0160000 k( 62) = ( 0.4000000 -0.5224833 -0.6185698), wk = 0.0160000 k( 63) = ( 0.4000000 -0.5224833 -0.3568792), 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: 147059 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 68211 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 492, 68) NL pseudopotentials 0.89 Mb ( 246, 238) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.03 Mb ( 4086) G-vector shells 0.03 Mb ( 3341) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.04 Mb ( 492, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.49 Mb ( 238, 2, 68) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.99939, renormalised to 56.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 68.6 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 26.7 secs total energy = -365.84480902 Ry Harris-Foulkes estimate = -366.46150220 Ry estimated scf accuracy < 0.77612444 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 4.0 total cpu time spent up to now is 50.2 secs total energy = -364.98369522 Ry Harris-Foulkes estimate = -367.38902595 Ry estimated scf accuracy < 8.95527239 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 3.0 total cpu time spent up to now is 68.8 secs total energy = -366.31306494 Ry Harris-Foulkes estimate = -366.33786274 Ry estimated scf accuracy < 0.09876793 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 2.8 total cpu time spent up to now is 84.0 secs total energy = -366.31895884 Ry Harris-Foulkes estimate = -366.32172645 Ry estimated scf accuracy < 0.01016634 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-05, avg # of iterations = 5.7 total cpu time spent up to now is 103.5 secs total energy = -366.32048795 Ry Harris-Foulkes estimate = -366.32052538 Ry estimated scf accuracy < 0.00016678 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-07, avg # of iterations = 5.0 total cpu time spent up to now is 126.2 secs total energy = -366.32051607 Ry Harris-Foulkes estimate = -366.32054816 Ry estimated scf accuracy < 0.00005288 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-08, avg # of iterations = 2.0 total cpu time spent up to now is 143.8 secs total energy = -366.32052977 Ry Harris-Foulkes estimate = -366.32053196 Ry estimated scf accuracy < 0.00000674 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 1.5 total cpu time spent up to now is 158.0 secs total energy = -366.32053045 Ry Harris-Foulkes estimate = -366.32053067 Ry estimated scf accuracy < 0.00000055 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-10, avg # of iterations = 2.0 total cpu time spent up to now is 174.1 secs total energy = -366.32053057 Ry Harris-Foulkes estimate = -366.32053057 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-11, avg # of iterations = 3.0 total cpu time spent up to now is 193.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8545 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7363 -33.7363 -33.7251 -33.7251 -12.3018 -12.3018 -11.2597 -11.2597 -11.2590 -11.2590 -11.0403 -11.0403 -10.8474 -10.8474 -10.7826 -10.7826 -2.1899 -2.1899 -1.6967 -1.6967 -1.6442 -1.6442 -1.5242 -1.5242 -1.2059 -1.2059 -1.0827 -1.0827 -0.5117 -0.5117 -0.2288 -0.2288 -0.1458 -0.1458 1.0346 1.0346 1.6005 1.6005 1.6980 1.6980 1.7012 1.7012 2.1037 2.1037 2.1081 2.1081 2.1472 2.1472 2.2762 2.2762 2.2768 2.2768 4.1911 4.1911 4.4422 4.4422 4.7742 4.7742 8.5166 8.5166 8.5225 8.5225 9.9259 9.9259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2617 ( 8508 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7363 -33.7363 -33.7251 -33.7251 -12.2362 -12.2362 -11.2755 -11.2755 -11.2561 -11.2561 -11.0548 -11.0548 -10.8881 -10.8881 -10.8126 -10.8126 -2.1159 -2.1159 -1.7104 -1.7104 -1.6216 -1.6216 -1.4742 -1.4742 -1.2423 -1.2423 -1.1216 -1.1216 -0.4774 -0.4774 -0.1425 -0.1425 0.0330 0.0330 1.2190 1.2190 1.3904 1.3904 1.6117 1.6117 1.7268 1.7268 1.8497 1.8497 1.9418 1.9418 2.1473 2.1473 2.1869 2.1869 2.3359 2.3359 4.2908 4.2908 4.4452 4.4452 4.8232 4.8232 8.4044 8.4044 8.5101 8.5101 10.4746 10.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5234 ( 8525 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.1091 -12.1091 -11.2940 -11.2940 -11.2445 -11.2445 -11.1491 -11.1491 -10.9466 -10.9466 -10.8329 -10.8329 -2.0461 -2.0461 -1.7661 -1.7661 -1.6027 -1.6027 -1.3598 -1.3598 -1.0887 -1.0887 -0.9357 -0.9357 -0.6257 -0.6257 -0.1200 -0.1200 0.2238 0.2238 0.9547 0.9547 1.1538 1.1538 1.5857 1.5857 1.6636 1.6636 1.8137 1.8137 2.0401 2.0401 2.0700 2.0700 2.1630 2.1630 2.2940 2.2940 4.2232 4.2232 4.4891 4.4891 4.9717 4.9717 8.2689 8.2689 8.5390 8.5390 11.0852 11.0852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2438-0.0952 ( 8508 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7363 -33.7363 -33.7251 -33.7251 -12.2362 -12.2362 -11.2755 -11.2755 -11.2561 -11.2561 -11.0548 -11.0548 -10.8881 -10.8881 -10.8126 -10.8126 -2.1159 -2.1159 -1.7104 -1.7104 -1.6216 -1.6216 -1.4742 -1.4742 -1.2423 -1.2423 -1.1216 -1.1216 -0.4774 -0.4774 -0.1425 -0.1425 0.0330 0.0330 1.2190 1.2190 1.3904 1.3904 1.6117 1.6117 1.7268 1.7268 1.8497 1.8497 1.9418 1.9418 2.1473 2.1473 2.1869 2.1869 2.3359 2.3359 4.2908 4.2908 4.4452 4.4452 4.8232 4.8232 8.4044 8.4044 8.5101 8.5101 10.4746 10.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2438 0.1665 ( 8536 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7363 -33.7363 -33.7252 -33.7252 -12.2159 -12.2159 -11.2774 -11.2774 -11.2456 -11.2456 -11.0739 -11.0739 -10.8915 -10.8915 -10.8308 -10.8308 -2.0591 -2.0591 -1.7375 -1.7375 -1.6705 -1.6705 -1.4217 -1.4217 -1.2513 -1.2513 -1.0931 -1.0931 -0.3702 -0.3702 -0.0915 -0.0915 0.0115 0.0115 1.1907 1.1907 1.3130 1.3130 1.5179 1.5179 1.6975 1.6975 1.7880 1.7880 1.9329 1.9329 2.1356 2.1356 2.1983 2.1983 2.3468 2.3468 4.3102 4.3102 4.5015 4.5015 4.8442 4.8442 8.3633 8.3633 8.4709 8.4709 10.6105 10.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2438 0.4282 ( 8515 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7363 -33.7363 -33.7252 -33.7252 -12.1073 -12.1073 -11.2924 -11.2924 -11.2326 -11.2326 -11.1295 -11.1295 -10.9544 -10.9544 -10.8662 -10.8662 -1.9419 -1.9419 -1.8119 -1.8119 -1.6227 -1.6227 -1.3233 -1.3233 -1.2399 -1.2399 -0.9250 -0.9250 -0.4170 -0.4170 -0.1150 -0.1150 0.2337 0.2337 0.9276 0.9276 1.2466 1.2466 1.4505 1.4505 1.5137 1.5137 1.7654 1.7654 1.9125 1.9125 2.1251 2.1251 2.1951 2.1951 2.3245 2.3245 4.3114 4.3114 4.5251 4.5251 4.9792 4.9792 8.1999 8.1999 8.4959 8.4959 11.4439 11.4440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2438-0.6186 ( 8518 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0526 -12.0526 -11.2991 -11.2991 -11.2700 -11.2700 -11.1266 -11.1266 -10.9776 -10.9776 -10.8736 -10.8736 -1.9357 -1.9357 -1.7833 -1.7833 -1.6277 -1.6277 -1.3067 -1.3067 -1.1400 -1.1400 -0.9426 -0.9426 -0.5089 -0.5089 -0.0058 -0.0058 0.1872 0.1872 0.9470 0.9470 1.1613 1.1613 1.3790 1.3790 1.5998 1.5998 1.7288 1.7288 1.8860 1.8860 2.0952 2.0952 2.2205 2.2205 2.3591 2.3591 4.2995 4.2995 4.5553 4.5553 4.9519 4.9519 8.2705 8.2705 8.4889 8.4889 11.1418 11.1418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2438-0.3569 ( 8518 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7363 -33.7363 -33.7252 -33.7252 -12.1457 -12.1457 -11.2898 -11.2898 -11.2664 -11.2664 -11.0763 -11.0763 -10.9292 -10.9292 -10.8554 -10.8554 -2.0147 -2.0147 -1.7477 -1.7477 -1.6568 -1.6568 -1.3780 -1.3780 -1.2888 -1.2888 -1.0115 -1.0115 -0.3968 -0.3968 -0.1347 -0.1347 0.1725 0.1725 1.2580 1.2580 1.3543 1.3543 1.4598 1.4598 1.5047 1.5047 1.7266 1.7266 1.8756 1.8756 2.1273 2.1273 2.2385 2.2385 2.3215 2.3215 4.3310 4.3310 4.4955 4.4955 4.8545 4.8545 8.3539 8.3539 8.4826 8.4826 11.2093 11.2093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4875-0.1904 ( 8525 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.1091 -12.1091 -11.2940 -11.2940 -11.2445 -11.2445 -11.1491 -11.1491 -10.9466 -10.9466 -10.8329 -10.8329 -2.0461 -2.0461 -1.7660 -1.7660 -1.6027 -1.6027 -1.3598 -1.3598 -1.0887 -1.0887 -0.9357 -0.9357 -0.6257 -0.6257 -0.1200 -0.1200 0.2238 0.2238 0.9547 0.9547 1.1538 1.1538 1.5857 1.5857 1.6636 1.6636 1.8137 1.8137 2.0401 2.0401 2.0700 2.0700 2.1630 2.1630 2.2940 2.2940 4.2232 4.2232 4.4891 4.4891 4.9717 4.9717 8.2690 8.2690 8.5390 8.5390 11.0852 11.0852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4875 0.0713 ( 8515 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7363 -33.7363 -33.7252 -33.7252 -12.1046 -12.1046 -11.2997 -11.2997 -11.2424 -11.2424 -11.1250 -11.1250 -10.9505 -10.9505 -10.8593 -10.8593 -1.9776 -1.9776 -1.7845 -1.7845 -1.7001 -1.7001 -1.2866 -1.2866 -1.1614 -1.1614 -0.9928 -0.9928 -0.3372 -0.3372 -0.0349 -0.0349 0.0941 0.0941 1.0530 1.0530 1.2955 1.2955 1.3873 1.3873 1.4983 1.4983 1.7373 1.7373 1.8549 1.8549 2.0507 2.0507 2.2405 2.2405 2.3426 2.3426 4.3607 4.3607 4.5442 4.5442 4.8946 4.8946 8.3004 8.3004 8.4433 8.4433 11.3614 11.3616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4875 0.3330 ( 8514 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0457 -12.0457 -11.3028 -11.3028 -11.2151 -11.2151 -11.1642 -11.1642 -10.9746 -10.9746 -10.9054 -10.9054 -1.9883 -1.9883 -1.8517 -1.8517 -1.6705 -1.6705 -1.1668 -1.1668 -0.9986 -0.9986 -0.8686 -0.8686 -0.3174 -0.3174 -0.0583 -0.0583 0.1728 0.1728 0.8316 0.8316 1.0392 1.0392 1.1890 1.1890 1.5199 1.5199 1.7982 1.7982 1.9389 1.9389 2.0252 2.0252 2.2199 2.2199 2.3754 2.3754 4.2711 4.2711 4.6008 4.6008 5.0114 5.0114 8.1737 8.1737 8.4280 8.4280 11.5590 11.5590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4875-0.7138 ( 8540 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0088 -12.0088 -11.3095 -11.3095 -11.2494 -11.2494 -11.1463 -11.1463 -10.9892 -10.9892 -10.9158 -10.9158 -1.9607 -1.9607 -1.7726 -1.7726 -1.6726 -1.6726 -1.2056 -1.2056 -1.0343 -1.0343 -0.8874 -0.8874 -0.3183 -0.3183 -0.0144 -0.0144 0.1514 0.1514 0.8570 0.8570 1.0346 1.0346 1.1825 1.1825 1.5763 1.5763 1.6996 1.6996 1.8698 1.8698 2.0462 2.0462 2.2264 2.2264 2.4081 2.4081 4.3352 4.3352 4.5893 4.5893 4.9879 4.9879 8.1919 8.1919 8.4542 8.4542 11.5177 11.5177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4875-0.4521 ( 8518 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0516 -12.0516 -11.3088 -11.3088 -11.2495 -11.2495 -11.1548 -11.1548 -10.9590 -10.9590 -10.8754 -10.8754 -1.9443 -1.9443 -1.7904 -1.7904 -1.6706 -1.6706 -1.2491 -1.2491 -1.1142 -1.1142 -0.9737 -0.9737 -0.4343 -0.4343 -0.1032 -0.1032 0.2137 0.2137 0.9597 0.9597 1.1905 1.1905 1.4061 1.4061 1.5441 1.5441 1.7294 1.7294 1.8437 1.8437 2.0922 2.0922 2.2636 2.2636 2.3437 2.3437 4.3176 4.3176 4.5571 4.5571 4.9300 4.9300 8.2591 8.2591 8.5074 8.5074 11.1456 11.1456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1394-0.0952 ( 8508 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7363 -33.7363 -33.7251 -33.7251 -12.2362 -12.2362 -11.2755 -11.2755 -11.2561 -11.2561 -11.0548 -11.0548 -10.8881 -10.8881 -10.8126 -10.8126 -2.1159 -2.1159 -1.7104 -1.7104 -1.6216 -1.6216 -1.4742 -1.4742 -1.2423 -1.2423 -1.1216 -1.1216 -0.4774 -0.4774 -0.1425 -0.1425 0.0330 0.0330 1.2190 1.2190 1.3904 1.3904 1.6117 1.6117 1.7268 1.7268 1.8497 1.8497 1.9418 1.9418 2.1473 2.1473 2.1869 2.1869 2.3359 2.3359 4.2908 4.2908 4.4452 4.4452 4.8232 4.8232 8.4044 8.4044 8.5101 8.5101 10.4746 10.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1394 0.1665 ( 8536 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7363 -33.7363 -33.7252 -33.7252 -12.2159 -12.2159 -11.2774 -11.2774 -11.2456 -11.2456 -11.0739 -11.0739 -10.8915 -10.8915 -10.8308 -10.8308 -2.0590 -2.0590 -1.7375 -1.7375 -1.6705 -1.6705 -1.4217 -1.4217 -1.2513 -1.2513 -1.0931 -1.0931 -0.3702 -0.3702 -0.0915 -0.0915 0.0115 0.0115 1.1907 1.1907 1.3130 1.3130 1.5179 1.5179 1.6975 1.6975 1.7880 1.7880 1.9329 1.9329 2.1356 2.1356 2.1983 2.1983 2.3468 2.3468 4.3102 4.3102 4.5015 4.5015 4.8442 4.8442 8.3633 8.3633 8.4709 8.4709 10.6105 10.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1394 0.4282 ( 8515 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7363 -33.7363 -33.7252 -33.7252 -12.1046 -12.1046 -11.2997 -11.2997 -11.2424 -11.2424 -11.1251 -11.1251 -10.9505 -10.9505 -10.8593 -10.8593 -1.9776 -1.9776 -1.7845 -1.7845 -1.7001 -1.7001 -1.2866 -1.2866 -1.1614 -1.1614 -0.9928 -0.9928 -0.3372 -0.3372 -0.0349 -0.0349 0.0941 0.0941 1.0529 1.0529 1.2955 1.2955 1.3873 1.3873 1.4983 1.4983 1.7373 1.7373 1.8549 1.8549 2.0507 2.0507 2.2405 2.2405 2.3426 2.3426 4.3607 4.3607 4.5442 4.5442 4.8946 4.8946 8.3004 8.3004 8.4433 8.4433 11.3614 11.3614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1394-0.6186 ( 8518 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0516 -12.0516 -11.3088 -11.3088 -11.2495 -11.2495 -11.1548 -11.1548 -10.9590 -10.9590 -10.8754 -10.8754 -1.9443 -1.9443 -1.7904 -1.7904 -1.6706 -1.6706 -1.2491 -1.2491 -1.1142 -1.1142 -0.9737 -0.9737 -0.4343 -0.4343 -0.1032 -0.1032 0.2137 0.2137 0.9597 0.9597 1.1905 1.1905 1.4061 1.4061 1.5441 1.5441 1.7294 1.7294 1.8437 1.8437 2.0922 2.0922 2.2636 2.2636 2.3437 2.3437 4.3176 4.3176 4.5571 4.5571 4.9300 4.9300 8.2591 8.2591 8.5074 8.5074 11.1456 11.1456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1394-0.3569 ( 8518 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7363 -33.7363 -33.7252 -33.7252 -12.1457 -12.1457 -11.2898 -11.2898 -11.2664 -11.2664 -11.0763 -11.0763 -10.9292 -10.9292 -10.8553 -10.8553 -2.0147 -2.0147 -1.7477 -1.7477 -1.6568 -1.6568 -1.3780 -1.3780 -1.2888 -1.2888 -1.0115 -1.0115 -0.3968 -0.3968 -0.1347 -0.1347 0.1725 0.1725 1.2580 1.2580 1.3543 1.3543 1.4598 1.4598 1.5047 1.5047 1.7266 1.7266 1.8756 1.8756 2.1273 2.1273 2.2385 2.2385 2.3215 2.3215 4.3310 4.3310 4.4955 4.4955 4.8545 4.8545 8.3539 8.3539 8.4826 8.4826 11.2092 11.2092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1044-0.1904 ( 8536 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7363 -33.7363 -33.7252 -33.7252 -12.2159 -12.2159 -11.2774 -11.2774 -11.2456 -11.2456 -11.0739 -11.0739 -10.8915 -10.8915 -10.8308 -10.8308 -2.0591 -2.0591 -1.7375 -1.7375 -1.6705 -1.6705 -1.4217 -1.4217 -1.2513 -1.2513 -1.0931 -1.0931 -0.3702 -0.3702 -0.0915 -0.0915 0.0115 0.0115 1.1907 1.1907 1.3130 1.3130 1.5179 1.5179 1.6975 1.6975 1.7880 1.7880 1.9329 1.9329 2.1356 2.1356 2.1983 2.1983 2.3468 2.3468 4.3102 4.3102 4.5015 4.5015 4.8442 4.8442 8.3633 8.3633 8.4709 8.4709 10.6105 10.6105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1044 0.0713 ( 8509 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7363 -33.7363 -33.7251 -33.7251 -12.2411 -12.2411 -11.2471 -11.2471 -11.2461 -11.2461 -11.1162 -11.1162 -10.8771 -10.8771 -10.7977 -10.7977 -2.0443 -2.0443 -1.7106 -1.7106 -1.6489 -1.6489 -1.4883 -1.4883 -1.2223 -1.2223 -1.0939 -1.0939 -0.3746 -0.3746 -0.0759 -0.0759 -0.0376 -0.0376 0.9519 0.9519 1.4372 1.4372 1.4388 1.4388 1.6126 1.6126 1.8053 1.8053 2.1163 2.1163 2.1992 2.1992 2.2492 2.2492 2.2989 2.2989 4.3321 4.3321 4.5116 4.5116 4.8505 4.8505 8.4278 8.4278 8.4291 8.4291 10.3452 10.3452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1044 0.3330 ( 8527 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7251 -33.7251 -12.1530 -12.1530 -11.2693 -11.2693 -11.2455 -11.2455 -11.1337 -11.1337 -10.9382 -10.9382 -10.8257 -10.8257 -1.9585 -1.9585 -1.7446 -1.7446 -1.6465 -1.6465 -1.3676 -1.3676 -1.2403 -1.2403 -1.0181 -1.0181 -0.3698 -0.3698 -0.0369 -0.0369 0.1407 0.1407 1.0518 1.0518 1.1349 1.1349 1.4228 1.4228 1.5348 1.5348 1.7749 1.7749 1.9438 1.9438 2.0607 2.0607 2.2116 2.2116 2.3118 2.3118 4.4136 4.4136 4.5488 4.5488 4.9315 4.9315 8.2774 8.2774 8.4018 8.4018 11.0595 11.0595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1044-0.7138 ( 8525 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0548 -12.0548 -11.2914 -11.2914 -11.2752 -11.2752 -11.1317 -11.1317 -10.9861 -10.9861 -10.8610 -10.8610 -1.9342 -1.9342 -1.7414 -1.7414 -1.6846 -1.6846 -1.2921 -1.2921 -1.1089 -1.1089 -0.9345 -0.9345 -0.4846 -0.4846 -0.0034 -0.0034 0.2141 0.2141 0.9766 0.9766 1.1534 1.1534 1.3700 1.3700 1.5080 1.5080 1.6239 1.6239 1.9153 1.9153 2.1249 2.1249 2.2310 2.2310 2.2710 2.2710 4.2960 4.2960 4.6275 4.6275 4.9872 4.9872 8.2562 8.2562 8.3901 8.3901 11.0491 11.0491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1044-0.4521 ( 8514 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7363 -33.7363 -33.7252 -33.7252 -12.1032 -12.1032 -11.2965 -11.2965 -11.2632 -11.2632 -11.0951 -11.0951 -10.9501 -10.9501 -10.8731 -10.8731 -1.9726 -1.9726 -1.7825 -1.7825 -1.6866 -1.6866 -1.4091 -1.4091 -1.1110 -1.1110 -0.9397 -0.9397 -0.4469 -0.4469 -0.0084 -0.0084 0.1630 0.1630 1.0668 1.0668 1.2756 1.2756 1.3906 1.3906 1.5794 1.5794 1.6158 1.6158 1.9021 1.9021 2.1644 2.1644 2.2284 2.2284 2.3018 2.3018 4.2701 4.2701 4.5889 4.5889 4.8999 4.8999 8.3573 8.3573 8.3926 8.3926 11.0837 11.0837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3482-0.2856 ( 8515 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7363 -33.7363 -33.7252 -33.7252 -12.1073 -12.1073 -11.2924 -11.2924 -11.2326 -11.2326 -11.1295 -11.1295 -10.9544 -10.9544 -10.8662 -10.8662 -1.9419 -1.9419 -1.8119 -1.8119 -1.6227 -1.6227 -1.3233 -1.3233 -1.2399 -1.2399 -0.9250 -0.9250 -0.4170 -0.4170 -0.1150 -0.1150 0.2337 0.2337 0.9277 0.9277 1.2466 1.2466 1.4505 1.4505 1.5137 1.5137 1.7654 1.7654 1.9125 1.9125 2.1250 2.1250 2.1951 2.1951 2.3245 2.3245 4.3114 4.3114 4.5251 4.5251 4.9792 4.9792 8.1999 8.1999 8.4959 8.4959 11.4439 11.4440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3482-0.0239 ( 8527 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7251 -33.7251 -12.1530 -12.1530 -11.2693 -11.2693 -11.2455 -11.2455 -11.1337 -11.1337 -10.9382 -10.9382 -10.8257 -10.8257 -1.9585 -1.9585 -1.7446 -1.7446 -1.6465 -1.6465 -1.3676 -1.3676 -1.2403 -1.2403 -1.0181 -1.0181 -0.3698 -0.3698 -0.0369 -0.0369 0.1407 0.1407 1.0518 1.0518 1.1349 1.1349 1.4228 1.4228 1.5347 1.5347 1.7749 1.7749 1.9438 1.9438 2.0607 2.0607 2.2116 2.2116 2.3118 2.3118 4.4136 4.4136 4.5488 4.5488 4.9315 4.9315 8.2774 8.2774 8.4018 8.4018 11.0595 11.0595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3482 0.2378 ( 8511 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7251 -33.7251 -12.1114 -12.1114 -11.2879 -11.2879 -11.2170 -11.2170 -11.1760 -11.1760 -10.9381 -10.9381 -10.8536 -10.8536 -1.9265 -1.9265 -1.7690 -1.7690 -1.7033 -1.7033 -1.3046 -1.3046 -1.0936 -1.0936 -0.9687 -0.9687 -0.2769 -0.2769 0.0161 0.0161 0.1019 0.1019 0.9489 0.9489 1.1182 1.1182 1.1507 1.1507 1.4878 1.4878 1.7595 1.7595 1.9240 1.9240 2.0838 2.0838 2.2195 2.2195 2.3140 2.3140 4.4299 4.4299 4.6112 4.6112 4.9634 4.9634 8.2083 8.2083 8.3742 8.3742 11.2949 11.2949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3482-0.8089 ( 8523 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0307 -12.0307 -11.3168 -11.3168 -11.2401 -11.2401 -11.1411 -11.1411 -10.9853 -10.9853 -10.8990 -10.8990 -1.8558 -1.8558 -1.7644 -1.7644 -1.6973 -1.6973 -1.2690 -1.2690 -1.1329 -1.1329 -0.8914 -0.8914 -0.3022 -0.3022 0.0055 0.0055 0.2108 0.2108 0.9116 0.9116 1.0752 1.0752 1.2924 1.2924 1.4213 1.4213 1.5490 1.5490 1.8195 1.8195 2.1689 2.1689 2.2336 2.2336 2.2873 2.2873 4.4109 4.4109 4.6153 4.6153 5.0259 5.0259 8.1548 8.1548 8.3856 8.3856 11.3581 11.3581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3482-0.5473 ( 8521 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0265 -12.0265 -11.3225 -11.3225 -11.2383 -11.2383 -11.1345 -11.1345 -10.9753 -10.9753 -10.9147 -10.9147 -1.8584 -1.8584 -1.8219 -1.8219 -1.6238 -1.6238 -1.3869 -1.3869 -1.0665 -1.0665 -0.9215 -0.9215 -0.3445 -0.3445 -0.0220 -0.0220 0.1955 0.1955 0.8907 0.8907 1.1372 1.1372 1.3818 1.3818 1.5452 1.5452 1.6545 1.6545 1.7050 1.7050 2.1408 2.1408 2.2157 2.2157 2.3881 2.3881 4.3389 4.3389 4.6242 4.6242 4.9465 4.9465 8.2523 8.2523 8.4194 8.4194 11.2540 11.2540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6269 0.0952 ( 8518 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0526 -12.0526 -11.2991 -11.2991 -11.2700 -11.2700 -11.1266 -11.1266 -10.9776 -10.9776 -10.8736 -10.8736 -1.9357 -1.9357 -1.7833 -1.7833 -1.6277 -1.6277 -1.3067 -1.3067 -1.1400 -1.1400 -0.9426 -0.9426 -0.5089 -0.5089 -0.0058 -0.0058 0.1872 0.1872 0.9470 0.9470 1.1613 1.1613 1.3790 1.3790 1.5998 1.5998 1.7288 1.7288 1.8860 1.8860 2.0952 2.0952 2.2205 2.2205 2.3591 2.3591 4.2995 4.2995 4.5553 4.5553 4.9519 4.9519 8.2705 8.2705 8.4889 8.4889 11.1418 11.1418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6269 0.3569 ( 8525 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0548 -12.0548 -11.2914 -11.2914 -11.2752 -11.2752 -11.1317 -11.1317 -10.9861 -10.9861 -10.8610 -10.8610 -1.9342 -1.9342 -1.7414 -1.7414 -1.6846 -1.6846 -1.2921 -1.2921 -1.1089 -1.1089 -0.9345 -0.9345 -0.4846 -0.4846 -0.0034 -0.0034 0.2141 0.2141 0.9766 0.9766 1.1534 1.1534 1.3700 1.3700 1.5080 1.5080 1.6239 1.6239 1.9153 1.9153 2.1249 2.1249 2.2311 2.2311 2.2710 2.2710 4.2960 4.2960 4.6275 4.6275 4.9872 4.9872 8.2562 8.2562 8.3900 8.3900 11.0491 11.0491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6269 0.6186 ( 8523 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0286 -12.0286 -11.3150 -11.3150 -11.2602 -11.2602 -11.1277 -11.1277 -10.9904 -10.9904 -10.8905 -10.8905 -1.8701 -1.8701 -1.7959 -1.7959 -1.7080 -1.7080 -1.2365 -1.2365 -1.0736 -1.0736 -0.9367 -0.9367 -0.2439 -0.2439 0.0357 0.0357 0.1362 0.1362 0.9100 0.9100 1.1017 1.1017 1.2916 1.2916 1.4379 1.4379 1.5569 1.5569 1.7884 1.7884 2.1122 2.1122 2.2341 2.2341 2.3072 2.3072 4.4568 4.4568 4.6233 4.6233 4.9687 4.9687 8.2176 8.2176 8.3396 8.3396 11.3611 11.3611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6269-0.4282 ( 8513 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7363 -33.7363 -33.7252 -33.7252 -12.0103 -12.0103 -11.3267 -11.3267 -11.2292 -11.2292 -11.1533 -11.1533 -10.9880 -10.9880 -10.9120 -10.9120 -1.9419 -1.9419 -1.8104 -1.8104 -1.6521 -1.6521 -1.2125 -1.2125 -0.9937 -0.9937 -0.8788 -0.8788 -0.2968 -0.2968 -0.0077 -0.0077 0.1836 0.1836 0.8699 0.8699 1.0619 1.0619 1.1605 1.1605 1.4757 1.4757 1.5765 1.5765 1.8905 1.8905 2.1014 2.1014 2.1995 2.1995 2.3521 2.3521 4.3325 4.3325 4.6648 4.6648 5.0166 5.0166 8.1827 8.1827 8.3568 8.3568 11.3035 11.3035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6269-0.1665 ( 8521 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0245 -12.0245 -11.3141 -11.3141 -11.2647 -11.2647 -11.1232 -11.1232 -10.9812 -10.9812 -10.9036 -10.9036 -1.8686 -1.8686 -1.8094 -1.8094 -1.7270 -1.7270 -1.2249 -1.2249 -1.1339 -1.1339 -0.9315 -0.9315 -0.2851 -0.2851 0.0049 0.0049 0.1225 0.1225 0.9683 0.9683 1.1708 1.1708 1.3338 1.3338 1.4569 1.4569 1.6480 1.6480 1.7230 1.7230 2.1380 2.1380 2.2428 2.2428 2.3697 2.3697 4.3997 4.3997 4.5775 4.5775 4.9269 4.9269 8.2606 8.2606 8.4305 8.4305 11.2684 11.2685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3831-0.0000 ( 8518 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7363 -33.7363 -33.7252 -33.7252 -12.1457 -12.1457 -11.2898 -11.2898 -11.2664 -11.2664 -11.0764 -11.0764 -10.9292 -10.9292 -10.8553 -10.8553 -2.0147 -2.0147 -1.7477 -1.7477 -1.6568 -1.6568 -1.3780 -1.3780 -1.2888 -1.2888 -1.0115 -1.0115 -0.3968 -0.3968 -0.1347 -0.1347 0.1725 0.1725 1.2580 1.2580 1.3543 1.3543 1.4598 1.4598 1.5047 1.5047 1.7266 1.7266 1.8756 1.8756 2.1273 2.1273 2.2385 2.2385 2.3215 2.3215 4.3310 4.3310 4.4955 4.4955 4.8545 4.8545 8.3539 8.3539 8.4826 8.4826 11.2092 11.2092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3831 0.2617 ( 8514 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7363 -33.7363 -33.7252 -33.7252 -12.1032 -12.1032 -11.2965 -11.2965 -11.2632 -11.2632 -11.0951 -11.0951 -10.9501 -10.9501 -10.8731 -10.8731 -1.9726 -1.9726 -1.7825 -1.7825 -1.6866 -1.6866 -1.4091 -1.4091 -1.1110 -1.1110 -0.9397 -0.9397 -0.4469 -0.4469 -0.0084 -0.0084 0.1630 0.1630 1.0668 1.0668 1.2756 1.2756 1.3906 1.3906 1.5794 1.5794 1.6158 1.6158 1.9021 1.9021 2.1644 2.1644 2.2284 2.2284 2.3018 2.3018 4.2701 4.2701 4.5889 4.5889 4.8999 4.8999 8.3573 8.3573 8.3926 8.3926 11.0837 11.0837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3831 0.5234 ( 8521 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0245 -12.0245 -11.3141 -11.3141 -11.2647 -11.2647 -11.1232 -11.1232 -10.9812 -10.9812 -10.9036 -10.9036 -1.8686 -1.8686 -1.8095 -1.8095 -1.7270 -1.7270 -1.2249 -1.2249 -1.1339 -1.1339 -0.9315 -0.9315 -0.2851 -0.2851 0.0049 0.0049 0.1225 0.1225 0.9683 0.9683 1.1708 1.1708 1.3338 1.3338 1.4569 1.4569 1.6480 1.6480 1.7230 1.7230 2.1380 2.1380 2.2428 2.2428 2.3697 2.3697 4.3997 4.3997 4.5775 4.5775 4.9269 4.9269 8.2606 8.2606 8.4305 8.4305 11.2684 11.2684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3831-0.5234 ( 8521 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0265 -12.0265 -11.3225 -11.3225 -11.2383 -11.2383 -11.1345 -11.1345 -10.9753 -10.9753 -10.9147 -10.9147 -1.8584 -1.8584 -1.8219 -1.8219 -1.6238 -1.6238 -1.3869 -1.3869 -1.0665 -1.0665 -0.9215 -0.9215 -0.3445 -0.3445 -0.0220 -0.0220 0.1955 0.1955 0.8907 0.8907 1.1372 1.1372 1.3818 1.3818 1.5452 1.5452 1.6545 1.6545 1.7050 1.7050 2.1408 2.1408 2.2157 2.2157 2.3881 2.3881 4.3389 4.3389 4.6242 4.6242 4.9465 4.9465 8.2523 8.2523 8.4194 8.4194 11.2540 11.2540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3831-0.2617 ( 8514 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7363 -33.7363 -33.7252 -33.7252 -12.1032 -12.1032 -11.2965 -11.2965 -11.2632 -11.2632 -11.0951 -11.0951 -10.9501 -10.9501 -10.8731 -10.8731 -1.9726 -1.9726 -1.7825 -1.7825 -1.6866 -1.6866 -1.4091 -1.4091 -1.1110 -1.1110 -0.9397 -0.9397 -0.4469 -0.4469 -0.0084 -0.0084 0.1630 0.1630 1.0668 1.0668 1.2756 1.2756 1.3906 1.3906 1.5794 1.5794 1.6158 1.6158 1.9021 1.9021 2.1644 2.1644 2.2284 2.2284 2.3018 2.3018 4.2701 4.2701 4.5889 4.5889 4.8999 4.8999 8.3573 8.3573 8.3926 8.3926 11.0837 11.0837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2787-0.1904 ( 8525 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.1091 -12.1091 -11.2940 -11.2940 -11.2445 -11.2445 -11.1491 -11.1491 -10.9466 -10.9466 -10.8329 -10.8329 -2.0461 -2.0461 -1.7661 -1.7661 -1.6027 -1.6027 -1.3598 -1.3598 -1.0887 -1.0887 -0.9357 -0.9357 -0.6257 -0.6257 -0.1200 -0.1200 0.2238 0.2238 0.9547 0.9547 1.1538 1.1538 1.5857 1.5857 1.6636 1.6636 1.8137 1.8137 2.0401 2.0401 2.0700 2.0700 2.1630 2.1630 2.2940 2.2940 4.2232 4.2232 4.4891 4.4891 4.9717 4.9717 8.2689 8.2689 8.5390 8.5390 11.0852 11.0852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2787 0.0713 ( 8515 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7363 -33.7363 -33.7252 -33.7252 -12.1073 -12.1073 -11.2924 -11.2924 -11.2326 -11.2326 -11.1296 -11.1296 -10.9544 -10.9544 -10.8662 -10.8662 -1.9419 -1.9419 -1.8119 -1.8119 -1.6227 -1.6227 -1.3233 -1.3233 -1.2399 -1.2399 -0.9250 -0.9250 -0.4170 -0.4170 -0.1150 -0.1150 0.2337 0.2337 0.9276 0.9276 1.2466 1.2466 1.4505 1.4505 1.5137 1.5137 1.7654 1.7654 1.9125 1.9125 2.1250 2.1250 2.1951 2.1951 2.3245 2.3245 4.3114 4.3114 4.5251 4.5251 4.9791 4.9791 8.1999 8.1999 8.4959 8.4959 11.4439 11.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2787 0.3330 ( 8514 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0457 -12.0457 -11.3028 -11.3028 -11.2151 -11.2151 -11.1642 -11.1642 -10.9746 -10.9746 -10.9054 -10.9054 -1.9883 -1.9883 -1.8517 -1.8517 -1.6705 -1.6705 -1.1668 -1.1668 -0.9986 -0.9986 -0.8686 -0.8686 -0.3174 -0.3174 -0.0583 -0.0583 0.1728 0.1728 0.8316 0.8316 1.0391 1.0391 1.1890 1.1890 1.5199 1.5199 1.7982 1.7982 1.9389 1.9389 2.0252 2.0252 2.2199 2.2199 2.3754 2.3754 4.2711 4.2711 4.6008 4.6008 5.0114 5.0114 8.1737 8.1737 8.4280 8.4280 11.5590 11.5590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2787-0.7138 ( 8540 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0088 -12.0088 -11.3095 -11.3095 -11.2493 -11.2493 -11.1463 -11.1463 -10.9892 -10.9892 -10.9157 -10.9157 -1.9607 -1.9607 -1.7726 -1.7726 -1.6726 -1.6726 -1.2056 -1.2056 -1.0343 -1.0343 -0.8874 -0.8874 -0.3182 -0.3182 -0.0144 -0.0144 0.1514 0.1514 0.8570 0.8570 1.0345 1.0345 1.1825 1.1825 1.5763 1.5763 1.6996 1.6996 1.8699 1.8699 2.0462 2.0462 2.2264 2.2264 2.4081 2.4081 4.3352 4.3352 4.5893 4.5893 4.9879 4.9879 8.1919 8.1919 8.4542 8.4542 11.5177 11.5177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2787-0.4521 ( 8518 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0526 -12.0526 -11.2991 -11.2991 -11.2700 -11.2700 -11.1266 -11.1266 -10.9776 -10.9776 -10.8736 -10.8736 -1.9357 -1.9357 -1.7833 -1.7833 -1.6277 -1.6277 -1.3067 -1.3067 -1.1400 -1.1400 -0.9426 -0.9426 -0.5089 -0.5089 -0.0058 -0.0058 0.1872 0.1872 0.9470 0.9470 1.1612 1.1612 1.3790 1.3790 1.5998 1.5998 1.7288 1.7288 1.8860 1.8860 2.0952 2.0952 2.2205 2.2205 2.3591 2.3591 4.2995 4.2995 4.5553 4.5553 4.9519 4.9519 8.2705 8.2705 8.4889 8.4889 11.1418 11.1418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0350-0.2856 ( 8515 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7363 -33.7363 -33.7252 -33.7252 -12.1046 -12.1046 -11.2997 -11.2997 -11.2424 -11.2424 -11.1251 -11.1251 -10.9505 -10.9505 -10.8593 -10.8593 -1.9776 -1.9776 -1.7845 -1.7845 -1.7001 -1.7001 -1.2866 -1.2866 -1.1614 -1.1614 -0.9928 -0.9928 -0.3372 -0.3372 -0.0349 -0.0349 0.0941 0.0941 1.0529 1.0529 1.2956 1.2956 1.3873 1.3873 1.4983 1.4983 1.7373 1.7373 1.8549 1.8549 2.0507 2.0507 2.2405 2.2405 2.3426 2.3426 4.3607 4.3607 4.5442 4.5442 4.8946 4.8946 8.3004 8.3004 8.4433 8.4433 11.3614 11.3614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0350-0.0239 ( 8527 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7251 -33.7251 -12.1530 -12.1530 -11.2693 -11.2693 -11.2455 -11.2455 -11.1337 -11.1337 -10.9382 -10.9382 -10.8257 -10.8257 -1.9585 -1.9585 -1.7446 -1.7446 -1.6465 -1.6465 -1.3676 -1.3676 -1.2403 -1.2403 -1.0181 -1.0181 -0.3698 -0.3698 -0.0369 -0.0369 0.1407 0.1407 1.0518 1.0518 1.1349 1.1349 1.4228 1.4228 1.5348 1.5348 1.7749 1.7749 1.9438 1.9438 2.0607 2.0607 2.2116 2.2116 2.3118 2.3118 4.4136 4.4136 4.5488 4.5488 4.9315 4.9315 8.2774 8.2774 8.4018 8.4018 11.0595 11.0595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0350 0.2378 ( 8511 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7251 -33.7251 -12.1114 -12.1114 -11.2879 -11.2879 -11.2171 -11.2171 -11.1760 -11.1760 -10.9381 -10.9381 -10.8536 -10.8536 -1.9265 -1.9265 -1.7690 -1.7690 -1.7033 -1.7033 -1.3046 -1.3046 -1.0936 -1.0936 -0.9687 -0.9687 -0.2769 -0.2769 0.0161 0.0161 0.1019 0.1019 0.9489 0.9489 1.1182 1.1182 1.1507 1.1507 1.4878 1.4878 1.7595 1.7595 1.9240 1.9240 2.0838 2.0838 2.2195 2.2195 2.3140 2.3140 4.4299 4.4299 4.6112 4.6112 4.9634 4.9634 8.2083 8.2083 8.3742 8.3742 11.2949 11.2949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0350-0.8089 ( 8523 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0286 -12.0286 -11.3150 -11.3150 -11.2602 -11.2602 -11.1277 -11.1277 -10.9904 -10.9904 -10.8905 -10.8905 -1.8701 -1.8701 -1.7960 -1.7960 -1.7080 -1.7080 -1.2365 -1.2365 -1.0736 -1.0736 -0.9367 -0.9367 -0.2439 -0.2439 0.0357 0.0357 0.1362 0.1362 0.9100 0.9100 1.1017 1.1017 1.2916 1.2916 1.4379 1.4379 1.5569 1.5569 1.7884 1.7884 2.1122 2.1122 2.2341 2.2341 2.3072 2.3072 4.4568 4.4568 4.6233 4.6233 4.9687 4.9687 8.2176 8.2176 8.3396 8.3396 11.3611 11.3611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0350-0.5473 ( 8521 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0245 -12.0245 -11.3141 -11.3141 -11.2647 -11.2647 -11.1232 -11.1232 -10.9812 -10.9812 -10.9036 -10.9036 -1.8686 -1.8686 -1.8094 -1.8094 -1.7270 -1.7270 -1.2249 -1.2249 -1.1339 -1.1339 -0.9315 -0.9315 -0.2851 -0.2851 0.0049 0.0049 0.1225 0.1225 0.9683 0.9683 1.1708 1.1708 1.3338 1.3338 1.4569 1.4569 1.6480 1.6480 1.7230 1.7230 2.1380 2.1380 2.2428 2.2428 2.3697 2.3697 4.3997 4.3997 4.5775 4.5775 4.9269 4.9269 8.2606 8.2606 8.4305 8.4305 11.2684 11.2685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2088-0.3808 ( 8514 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0457 -12.0457 -11.3027 -11.3027 -11.2151 -11.2151 -11.1642 -11.1642 -10.9746 -10.9746 -10.9054 -10.9054 -1.9883 -1.9883 -1.8517 -1.8517 -1.6705 -1.6705 -1.1668 -1.1668 -0.9986 -0.9986 -0.8686 -0.8686 -0.3174 -0.3174 -0.0583 -0.0583 0.1728 0.1728 0.8316 0.8316 1.0391 1.0391 1.1890 1.1890 1.5199 1.5199 1.7982 1.7982 1.9389 1.9389 2.0252 2.0252 2.2199 2.2199 2.3754 2.3754 4.2711 4.2711 4.6008 4.6008 5.0114 5.0114 8.1737 8.1737 8.4280 8.4280 11.5590 11.5590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2088-0.1191 ( 8511 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7251 -33.7251 -12.1114 -12.1114 -11.2879 -11.2879 -11.2171 -11.2171 -11.1760 -11.1760 -10.9381 -10.9381 -10.8536 -10.8536 -1.9266 -1.9266 -1.7690 -1.7690 -1.7033 -1.7033 -1.3046 -1.3046 -1.0936 -1.0936 -0.9687 -0.9687 -0.2769 -0.2769 0.0161 0.0161 0.1019 0.1019 0.9489 0.9489 1.1182 1.1182 1.1507 1.1507 1.4878 1.4878 1.7595 1.7595 1.9240 1.9240 2.0838 2.0838 2.2195 2.2195 2.3140 2.3140 4.4299 4.4299 4.6112 4.6112 4.9634 4.9634 8.2083 8.2083 8.3742 8.3742 11.2949 11.2949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2088 0.1426 ( 8551 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.1187 -12.1187 -11.2742 -11.2742 -11.2236 -11.2236 -11.2231 -11.2231 -10.9164 -10.9164 -10.8242 -10.8242 -1.9499 -1.9499 -1.7635 -1.7635 -1.7294 -1.7294 -1.1485 -1.1485 -1.0708 -1.0708 -0.9236 -0.9236 -0.3100 -0.3100 0.0012 0.0012 0.0476 0.0476 0.8121 0.8121 0.9881 0.9881 1.2410 1.2410 1.2419 1.2419 1.8177 1.8177 2.0713 2.0713 2.1735 2.1735 2.2446 2.2446 2.2896 2.2896 4.4732 4.4732 4.6091 4.6091 4.9553 4.9553 8.2960 8.2960 8.3050 8.3050 11.1281 11.1281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2088-0.9041 ( 8541 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0601 -12.0601 -11.3253 -11.3253 -11.2332 -11.2332 -11.1652 -11.1652 -10.9571 -10.9571 -10.8614 -10.8614 -1.8983 -1.8983 -1.7601 -1.7601 -1.7131 -1.7131 -1.1300 -1.1300 -1.0843 -1.0843 -0.9753 -0.9753 -0.2717 -0.2717 0.0348 0.0348 0.1470 0.1470 0.8541 0.8541 1.1011 1.1011 1.1671 1.1671 1.2305 1.2305 1.7117 1.7117 1.9802 1.9802 2.0551 2.0551 2.2298 2.2298 2.2703 2.2703 4.5100 4.5100 4.6383 4.6383 4.9914 4.9914 8.2160 8.2160 8.2822 8.2822 11.2569 11.2569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2088-0.6424 ( 8513 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7363 -33.7363 -33.7252 -33.7252 -12.0103 -12.0103 -11.3267 -11.3267 -11.2292 -11.2292 -11.1533 -11.1533 -10.9880 -10.9880 -10.9120 -10.9120 -1.9419 -1.9419 -1.8104 -1.8104 -1.6521 -1.6521 -1.2125 -1.2125 -0.9937 -0.9937 -0.8788 -0.8788 -0.2968 -0.2968 -0.0077 -0.0077 0.1836 0.1836 0.8700 0.8700 1.0619 1.0619 1.1605 1.1605 1.4757 1.4757 1.5765 1.5765 1.8905 1.8905 2.1014 2.1014 2.1995 2.1995 2.3521 2.3521 4.3325 4.3325 4.6648 4.6648 5.0166 5.0166 8.1827 8.1827 8.3568 8.3568 11.3035 11.3035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7662 0.0000 ( 8540 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0088 -12.0088 -11.3095 -11.3095 -11.2494 -11.2494 -11.1463 -11.1463 -10.9892 -10.9892 -10.9157 -10.9157 -1.9607 -1.9607 -1.7726 -1.7726 -1.6726 -1.6726 -1.2056 -1.2056 -1.0343 -1.0343 -0.8874 -0.8874 -0.3182 -0.3182 -0.0144 -0.0144 0.1514 0.1514 0.8570 0.8570 1.0345 1.0345 1.1825 1.1825 1.5763 1.5763 1.6996 1.6996 1.8698 1.8698 2.0462 2.0462 2.2264 2.2264 2.4081 2.4081 4.3352 4.3352 4.5893 4.5893 4.9879 4.9879 8.1919 8.1919 8.4542 8.4542 11.5177 11.5177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7662 0.2617 ( 8523 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0307 -12.0307 -11.3168 -11.3168 -11.2401 -11.2401 -11.1411 -11.1411 -10.9854 -10.9854 -10.8990 -10.8990 -1.8558 -1.8558 -1.7644 -1.7644 -1.6973 -1.6973 -1.2690 -1.2690 -1.1329 -1.1329 -0.8914 -0.8914 -0.3022 -0.3022 0.0055 0.0055 0.2108 0.2108 0.9116 0.9116 1.0753 1.0753 1.2924 1.2924 1.4213 1.4213 1.5490 1.5490 1.8195 1.8195 2.1689 2.1689 2.2336 2.2336 2.2873 2.2873 4.4109 4.4109 4.6153 4.6153 5.0259 5.0259 8.1548 8.1548 8.3856 8.3856 11.3580 11.3581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7662 0.5234 ( 8541 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0601 -12.0601 -11.3253 -11.3253 -11.2332 -11.2332 -11.1652 -11.1652 -10.9571 -10.9571 -10.8614 -10.8614 -1.8983 -1.8983 -1.7601 -1.7601 -1.7131 -1.7131 -1.1300 -1.1300 -1.0843 -1.0843 -0.9753 -0.9753 -0.2717 -0.2717 0.0348 0.0348 0.1470 0.1470 0.8541 0.8541 1.1011 1.1011 1.1671 1.1671 1.2305 1.2305 1.7117 1.7117 1.9802 1.9802 2.0551 2.0551 2.2298 2.2298 2.2703 2.2703 4.5100 4.5100 4.6383 4.6383 4.9914 4.9914 8.2160 8.2160 8.2822 8.2822 11.2569 11.2569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7662-0.5234 ( 8541 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0601 -12.0601 -11.3253 -11.3253 -11.2332 -11.2332 -11.1652 -11.1652 -10.9571 -10.9571 -10.8614 -10.8614 -1.8983 -1.8983 -1.7601 -1.7601 -1.7131 -1.7131 -1.1300 -1.1300 -1.0843 -1.0843 -0.9753 -0.9753 -0.2717 -0.2717 0.0348 0.0348 0.1470 0.1470 0.8541 0.8541 1.1011 1.1011 1.1671 1.1671 1.2305 1.2305 1.7117 1.7117 1.9802 1.9802 2.0551 2.0551 2.2298 2.2298 2.2703 2.2703 4.5100 4.5100 4.6383 4.6383 4.9914 4.9914 8.2160 8.2160 8.2822 8.2822 11.2569 11.2569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7662-0.2617 ( 8523 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0286 -12.0286 -11.3150 -11.3150 -11.2602 -11.2602 -11.1277 -11.1277 -10.9904 -10.9904 -10.8905 -10.8905 -1.8701 -1.8701 -1.7959 -1.7959 -1.7080 -1.7080 -1.2365 -1.2365 -1.0736 -1.0736 -0.9366 -0.9366 -0.2439 -0.2439 0.0357 0.0357 0.1362 0.1362 0.9100 0.9100 1.1017 1.1017 1.2916 1.2916 1.4379 1.4379 1.5569 1.5569 1.7884 1.7884 2.1122 2.1122 2.2341 2.2341 2.3072 2.3072 4.4568 4.4568 4.6233 4.6233 4.9687 4.9687 8.2176 8.2176 8.3396 8.3396 11.3611 11.3611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5225-0.0952 ( 8518 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0516 -12.0516 -11.3088 -11.3088 -11.2495 -11.2495 -11.1548 -11.1548 -10.9590 -10.9590 -10.8754 -10.8754 -1.9443 -1.9443 -1.7904 -1.7904 -1.6706 -1.6706 -1.2491 -1.2491 -1.1142 -1.1142 -0.9737 -0.9737 -0.4343 -0.4343 -0.1032 -0.1032 0.2137 0.2137 0.9597 0.9597 1.1905 1.1905 1.4061 1.4061 1.5441 1.5441 1.7294 1.7294 1.8437 1.8437 2.0922 2.0922 2.2636 2.2636 2.3437 2.3437 4.3176 4.3176 4.5571 4.5571 4.9300 4.9300 8.2591 8.2591 8.5074 8.5074 11.1456 11.1456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5225 0.1665 ( 8521 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0265 -12.0265 -11.3225 -11.3225 -11.2383 -11.2383 -11.1345 -11.1345 -10.9753 -10.9753 -10.9147 -10.9147 -1.8584 -1.8584 -1.8219 -1.8219 -1.6238 -1.6238 -1.3869 -1.3869 -1.0665 -1.0665 -0.9215 -0.9215 -0.3445 -0.3445 -0.0220 -0.0220 0.1955 0.1955 0.8907 0.8907 1.1372 1.1372 1.3818 1.3818 1.5452 1.5452 1.6545 1.6545 1.7050 1.7050 2.1408 2.1408 2.2157 2.2157 2.3881 2.3881 4.3389 4.3389 4.6242 4.6242 4.9465 4.9465 8.2523 8.2523 8.4194 8.4194 11.2540 11.2540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5225 0.4282 ( 8513 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7363 -33.7363 -33.7252 -33.7252 -12.0103 -12.0103 -11.3267 -11.3267 -11.2292 -11.2292 -11.1533 -11.1533 -10.9880 -10.9880 -10.9120 -10.9120 -1.9419 -1.9419 -1.8104 -1.8104 -1.6521 -1.6521 -1.2125 -1.2125 -0.9937 -0.9937 -0.8788 -0.8788 -0.2968 -0.2968 -0.0077 -0.0077 0.1836 0.1836 0.8700 0.8700 1.0619 1.0619 1.1605 1.1605 1.4757 1.4757 1.5765 1.5765 1.8905 1.8905 2.1014 2.1014 2.1995 2.1995 2.3521 2.3521 4.3325 4.3325 4.6648 4.6648 5.0166 5.0166 8.1827 8.1827 8.3568 8.3568 11.3035 11.3035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5225-0.6186 ( 8523 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0307 -12.0307 -11.3168 -11.3168 -11.2401 -11.2401 -11.1411 -11.1411 -10.9854 -10.9854 -10.8990 -10.8990 -1.8558 -1.8558 -1.7644 -1.7644 -1.6973 -1.6973 -1.2690 -1.2690 -1.1329 -1.1329 -0.8914 -0.8914 -0.3022 -0.3022 0.0055 0.0055 0.2108 0.2108 0.9115 0.9115 1.0753 1.0753 1.2924 1.2924 1.4213 1.4213 1.5490 1.5490 1.8196 1.8196 2.1689 2.1689 2.2336 2.2336 2.2873 2.2873 4.4109 4.4109 4.6153 4.6153 5.0259 5.0259 8.1548 8.1548 8.3856 8.3856 11.3580 11.3581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5225-0.3569 ( 8525 PWs) bands (ev): -72.1184 -72.1184 -43.5006 -43.5006 -33.7364 -33.7364 -33.7252 -33.7252 -12.0548 -12.0548 -11.2914 -11.2914 -11.2752 -11.2752 -11.1317 -11.1317 -10.9861 -10.9861 -10.8610 -10.8610 -1.9342 -1.9342 -1.7414 -1.7414 -1.6846 -1.6846 -1.2921 -1.2921 -1.1089 -1.1089 -0.9345 -0.9345 -0.4846 -0.4846 -0.0034 -0.0034 0.2141 0.2141 0.9766 0.9766 1.1534 1.1534 1.3700 1.3700 1.5080 1.5080 1.6239 1.6239 1.9153 1.9153 2.1249 2.1249 2.2310 2.2310 2.2710 2.2710 4.2960 4.2960 4.6275 4.6275 4.9872 4.9872 8.2562 8.2562 8.3901 8.3901 11.0491 11.0491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 3.7364 ev ! total energy = -366.32053057 Ry Harris-Foulkes estimate = -366.32053058 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -154.29482702 Ry hartree contribution = 94.47795530 Ry xc contribution = -105.06051416 Ry ewald contribution = -201.44314469 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file WCl6.save init_run : 5.58s CPU 5.98s WALL ( 1 calls) electrons : 181.38s CPU 185.96s WALL ( 1 calls) Called by init_run: wfcinit : 5.03s CPU 5.21s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 152.45s CPU 155.25s WALL ( 10 calls) sum_band : 27.05s CPU 27.79s WALL ( 10 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.12s WALL ( 11 calls) newd : 1.72s CPU 2.47s WALL ( 11 calls) mix_rho : 0.08s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.68s WALL ( 1323 calls) cegterg : 142.10s CPU 143.34s WALL ( 630 calls) Called by sum_band: sum_band:bec : 5.04s CPU 5.05s WALL ( 630 calls) addusdens : 1.00s CPU 1.57s WALL ( 10 calls) Called by *egterg: h_psi : 102.17s CPU 103.09s WALL ( 2793 calls) s_psi : 7.46s CPU 7.52s WALL ( 2793 calls) g_psi : 0.21s CPU 0.21s WALL ( 2100 calls) cdiaghg : 22.01s CPU 22.36s WALL ( 2730 calls) cegterg:over : 4.92s CPU 4.88s WALL ( 2100 calls) cegterg:upda : 4.18s CPU 4.18s WALL ( 2100 calls) cegterg:last : 1.36s CPU 1.41s WALL ( 630 calls) cdiaghg:chol : 1.32s CPU 1.32s WALL ( 2730 calls) cdiaghg:inve : 0.75s CPU 0.86s WALL ( 2730 calls) cdiaghg:para : 1.38s CPU 1.48s WALL ( 5460 calls) Called by h_psi: h_psi:vloc : 86.92s CPU 87.80s WALL ( 2793 calls) h_psi:vnl : 14.91s CPU 14.95s WALL ( 2793 calls) add_vuspsi : 8.27s CPU 8.32s WALL ( 2793 calls) General routines calbec : 8.99s CPU 8.98s WALL ( 3423 calls) fft : 0.30s CPU 0.29s WALL ( 325 calls) ffts : 0.03s CPU 0.03s WALL ( 84 calls) fftw : 94.54s CPU 95.56s WALL ( 547680 calls) interpolate : 0.11s CPU 0.10s WALL ( 84 calls) Parallel routines fft_scatter : 30.86s CPU 31.17s WALL ( 548089 calls) PWSCF : 3m14.47s CPU 3m25.39s WALL This run was terminated on: 17: 3:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=