Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:29: 4 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 37 10 1910 1018 155 Max 57 38 11 1914 1040 160 Sum 4049 2701 769 137675 74177 11311 bravais-lattice index = 14 lattice parameter (alat) = 13.5494 a.u. unit-cell volume = 1758.9066 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 278.0000 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)= 13.549395 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.500004 celldm(5)= -0.500004 celldm(6)= 0.000009 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000009 1.000000 0.000000 ) a(3) = ( -0.500004 -0.500000 0.707104 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000009 0.707110 ) b(2) = ( 0.000000 1.000000 0.707110 ) b(3) = ( 0.000000 0.000000 1.414220 ) 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 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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) K 9.00 39.09830 K( 1.00) Te 6.00 127.60000 Te( 1.00) 4 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2828440), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5656879), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.1767775), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.4596214), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.7424654), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.3889104), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.1060665), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.3535549), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 -0.0707110), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.2121330), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0000022 0.1767775), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0000022 0.4596214), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0000022 0.7424654), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0000022 -0.3889104), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0000022 -0.1060665), wk = 0.0250000 k( 17) = ( 0.2500000 0.2499978 0.3535549), wk = 0.0250000 k( 18) = ( 0.2500000 0.2499978 0.6363989), wk = 0.0250000 k( 19) = ( 0.2500000 0.2499978 0.9192428), wk = 0.0250000 k( 20) = ( 0.2500000 0.2499978 -0.2121330), wk = 0.0250000 k( 21) = ( 0.2500000 0.2499978 0.0707110), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000022 -0.1767775), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000022 0.1060665), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000022 0.3889104), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000022 -0.7424654), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000022 -0.4596214), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500022 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500022 0.2828440), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2500022 0.5656879), wk = 0.0500000 k( 30) = ( -0.5000000 0.0000044 -0.3535549), wk = 0.0125000 k( 31) = ( -0.5000000 0.0000044 -0.0707110), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000044 0.2121330), wk = 0.0250000 k( 33) = ( -0.5000000 0.2500044 -0.1767775), wk = 0.0250000 k( 34) = ( -0.5000000 0.2500044 0.1060665), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500044 0.3889104), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500044 -0.7424654), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500044 -0.4596214), wk = 0.0250000 k( 38) = ( -0.5000000 -0.4999956 -0.7071099), wk = 0.0125000 k( 39) = ( -0.5000000 -0.4999956 -0.4242659), wk = 0.0250000 k( 40) = ( -0.5000000 -0.4999956 -0.1414220), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 30) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0125000 k( 31) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 33) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 38) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 39) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 137675 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 74177 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 256, 80) NL pseudopotentials 0.60 Mb ( 128, 306) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1913) G-vector shells 0.01 Mb ( 928) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.25 Mb ( 256, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.75 Mb ( 306, 2, 80) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 65.96208, renormalised to 66.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 21.0 secs per-process dynamical memory: 62.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.99E-04, avg # of iterations = 1.3 total cpu time spent up to now is 47.1 secs total energy = -354.24006592 Ry Harris-Foulkes estimate = -354.69713093 Ry estimated scf accuracy < 0.60568503 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-04, avg # of iterations = 4.3 total cpu time spent up to now is 64.3 secs total energy = -354.29338036 Ry Harris-Foulkes estimate = -354.80885509 Ry estimated scf accuracy < 1.15376988 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-04, avg # of iterations = 3.1 total cpu time spent up to now is 78.6 secs total energy = -354.53467126 Ry Harris-Foulkes estimate = -354.54052973 Ry estimated scf accuracy < 0.01487993 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.25E-05, avg # of iterations = 11.1 total cpu time spent up to now is 103.7 secs total energy = -354.53789963 Ry Harris-Foulkes estimate = -354.53782087 Ry estimated scf accuracy < 0.00040001 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 6.06E-07, avg # of iterations = 7.8 total cpu time spent up to now is 125.2 secs total energy = -354.53798373 Ry Harris-Foulkes estimate = -354.53798016 Ry estimated scf accuracy < 0.00001569 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-08, avg # of iterations = 2.1 total cpu time spent up to now is 138.7 secs total energy = -354.53798672 Ry Harris-Foulkes estimate = -354.53798661 Ry estimated scf accuracy < 0.00000073 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 3.0 total cpu time spent up to now is 154.1 secs total energy = -354.53798703 Ry Harris-Foulkes estimate = -354.53798707 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-10, avg # of iterations = 2.0 total cpu time spent up to now is 167.2 secs total energy = -354.53798707 Ry Harris-Foulkes estimate = -354.53798707 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-11, avg # of iterations = 3.0 total cpu time spent up to now is 182.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9305 PWs) bands (ev): -26.3451 -26.3451 -26.3437 -26.3437 -12.7686 -12.7686 -11.5284 -11.5284 -11.4990 -11.4990 -11.4889 -11.4889 -11.1500 -11.1500 -11.1359 -11.1359 -10.0083 -10.0083 -9.9936 -9.9936 -9.7434 -9.7434 -9.7430 -9.7430 -9.7275 -9.7275 -9.7272 -9.7272 -7.9772 -7.9772 -2.4848 -2.4848 -2.2065 -2.2065 -2.1926 -2.1926 -0.3819 -0.3819 -0.3750 -0.3750 -0.3310 -0.3310 0.6786 0.6786 0.6965 0.6965 0.9050 0.9050 0.9114 0.9114 0.9570 0.9570 0.9696 0.9696 1.1019 1.1019 1.1052 1.1052 1.3244 1.3244 1.5799 1.5799 1.6345 1.6345 1.6408 1.6408 4.9782 4.9782 5.5800 5.5800 5.6184 5.6184 6.9904 6.9904 8.3056 8.3056 8.7927 8.7927 8.7953 8.7953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.2828 ( 9265 PWs) bands (ev): -26.3449 -26.3449 -26.3438 -26.3438 -12.7334 -12.7334 -11.5389 -11.5389 -11.5139 -11.5139 -11.5021 -11.5021 -11.2155 -11.2155 -11.1437 -11.1437 -9.9978 -9.9978 -9.9893 -9.9893 -9.7343 -9.7343 -9.7319 -9.7319 -9.7259 -9.7259 -9.7207 -9.7207 -7.8875 -7.8875 -2.4441 -2.4441 -2.1644 -2.1644 -2.1385 -2.1385 -0.4207 -0.4207 -0.2252 -0.2252 -0.1878 -0.1878 0.2707 0.2707 0.6665 0.6665 0.6792 0.6792 0.8147 0.8147 0.8385 0.8385 0.8865 0.8865 0.9716 0.9716 1.0464 1.0464 1.3606 1.3606 1.4123 1.4123 1.6085 1.6085 1.8776 1.8776 5.1326 5.1326 5.7429 5.7429 5.7839 5.7839 7.4532 7.4532 8.6649 8.6649 9.0246 9.0246 9.1791 9.1791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.5657 ( 9296 PWs) bands (ev): -26.3446 -26.3446 -26.3441 -26.3441 -12.6716 -12.6716 -11.5539 -11.5539 -11.5254 -11.5254 -11.5152 -11.5152 -11.3597 -11.3597 -11.1401 -11.1401 -9.9837 -9.9837 -9.9813 -9.9813 -9.7239 -9.7239 -9.7196 -9.7196 -9.7141 -9.7141 -9.7116 -9.7116 -7.7405 -7.7405 -2.3654 -2.3654 -2.0935 -2.0935 -1.9934 -1.9934 -0.5018 -0.5018 -0.3072 -0.3072 0.1900 0.1900 0.2256 0.2256 0.2745 0.2745 0.6094 0.6094 0.6697 0.6697 0.6752 0.6752 0.7457 0.7457 0.8490 0.8490 0.8953 0.8953 0.9589 0.9589 1.0220 1.0220 1.5972 1.5972 2.4200 2.4200 5.3481 5.3481 5.9542 5.9542 6.0881 6.0881 8.5103 8.5103 9.2997 9.2997 9.5350 9.5350 9.9898 9.9898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2500 0.1768 ( 9273 PWs) bands (ev): -26.3449 -26.3449 -26.3439 -26.3439 -12.7289 -12.7289 -11.6045 -11.6045 -11.4868 -11.4868 -11.4641 -11.4641 -11.1912 -11.1912 -11.1779 -11.1779 -9.9975 -9.9975 -9.9885 -9.9885 -9.7361 -9.7361 -9.7289 -9.7289 -9.7240 -9.7240 -9.7214 -9.7214 -7.8801 -7.8801 -2.5059 -2.5059 -2.1723 -2.1723 -2.0418 -2.0418 -0.3277 -0.3277 -0.2601 -0.2601 -0.2156 -0.2156 0.4098 0.4098 0.4271 0.4271 0.5426 0.5426 0.7135 0.7135 0.7409 0.7409 1.0152 1.0152 1.0716 1.0716 1.1425 1.1425 1.4083 1.4083 1.4748 1.4748 1.5130 1.5130 1.8816 1.8816 5.0215 5.0215 5.7025 5.7025 5.9546 5.9546 7.5188 7.5188 8.6664 8.6664 9.1255 9.1255 9.1283 9.1283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2500 0.4596 ( 9263 PWs) bands (ev): -26.3446 -26.3446 -26.3441 -26.3441 -12.6822 -12.6822 -11.6469 -11.6469 -11.4976 -11.4976 -11.4563 -11.4563 -11.2743 -11.2743 -11.1825 -11.1825 -9.9872 -9.9872 -9.9826 -9.9826 -9.7255 -9.7255 -9.7230 -9.7230 -9.7187 -9.7187 -9.7115 -9.7115 -7.7726 -7.7726 -2.4818 -2.4818 -2.1018 -2.1018 -1.9274 -1.9274 -0.3591 -0.3591 -0.1217 -0.1217 0.0120 0.0120 0.0526 0.0526 0.2727 0.2727 0.4200 0.4200 0.4706 0.4706 0.7013 0.7013 0.9760 0.9760 1.0389 1.0389 1.0884 1.0884 1.1051 1.1051 1.1689 1.1689 1.4705 1.4705 2.3037 2.3037 5.1478 5.1478 5.8829 5.8829 6.1779 6.1779 8.3259 8.3259 9.0779 9.0779 9.4797 9.4798 9.7359 9.7360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2500 0.7425 ( 9249 PWs) bands (ev): -26.3444 -26.3444 -26.3442 -26.3442 -12.6605 -12.6605 -11.6253 -11.6253 -11.5173 -11.5173 -11.4978 -11.4978 -11.2975 -11.2975 -11.1802 -11.1802 -9.9844 -9.9844 -9.9784 -9.9784 -9.7228 -9.7228 -9.7195 -9.7195 -9.7154 -9.7154 -9.7071 -9.7071 -7.7224 -7.7224 -2.3924 -2.3924 -2.0798 -2.0798 -1.9561 -1.9561 -0.3866 -0.3866 -0.1971 -0.1971 -0.0370 -0.0370 0.1960 0.1960 0.2538 0.2538 0.5116 0.5116 0.6165 0.6165 0.6652 0.6652 0.7681 0.7681 0.8360 0.8360 0.8738 0.8738 1.0508 1.0508 1.0831 1.0831 1.4650 1.4650 2.4835 2.4835 5.3313 5.3313 5.9654 5.9654 6.1656 6.1656 9.0372 9.0372 9.2795 9.2795 9.4387 9.4387 10.2025 10.2067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2500-0.3889 ( 9263 PWs) bands (ev): -26.3447 -26.3447 -26.3440 -26.3440 -12.6942 -12.6942 -11.6450 -11.6450 -11.4938 -11.4938 -11.4468 -11.4468 -11.2544 -11.2544 -11.1837 -11.1837 -9.9895 -9.9895 -9.9843 -9.9843 -9.7285 -9.7285 -9.7233 -9.7233 -9.7207 -9.7207 -9.7142 -9.7142 -7.8003 -7.8003 -2.5064 -2.5064 -2.1173 -2.1173 -1.9387 -1.9387 -0.3450 -0.3450 -0.1258 -0.1258 -0.0521 -0.0521 0.0930 0.0930 0.3052 0.3052 0.4444 0.4444 0.4915 0.4915 0.6995 0.6995 1.0180 1.0180 1.0524 1.0524 1.1108 1.1108 1.2091 1.2091 1.2636 1.2636 1.4745 1.4745 2.1990 2.1990 5.0809 5.0809 5.8406 5.8406 6.1481 6.1481 8.0798 8.0798 8.9646 8.9646 9.3946 9.3946 9.5449 9.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2500-0.1061 ( 9284 PWs) bands (ev): -26.3449 -26.3449 -26.3438 -26.3438 -12.7362 -12.7362 -11.5854 -11.5854 -11.4928 -11.4928 -11.4717 -11.4717 -11.1901 -11.1901 -11.1633 -11.1633 -9.9992 -9.9992 -9.9894 -9.9894 -9.7374 -9.7374 -9.7312 -9.7312 -9.7247 -9.7247 -9.7224 -9.7224 -7.8970 -7.8970 -2.4887 -2.4887 -2.1916 -2.1916 -2.0736 -2.0736 -0.3427 -0.3427 -0.2817 -0.2817 -0.2364 -0.2364 0.4118 0.4118 0.5173 0.5173 0.6086 0.6086 0.7579 0.7579 0.8047 0.8047 0.9898 0.9898 1.0462 1.0462 1.1278 1.1278 1.4286 1.4286 1.4944 1.4944 1.5428 1.5428 1.8165 1.8165 5.0440 5.0440 5.6615 5.6615 5.8933 5.8933 7.4156 7.4156 8.6078 8.6078 9.0581 9.0582 9.0747 9.0747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.5000-0.3536 ( 9264 PWs) bands (ev): -26.3443 -26.3443 -26.3443 -26.3443 -12.6832 -12.6832 -11.7026 -11.7026 -11.4490 -11.4490 -11.4236 -11.4236 -11.2427 -11.2427 -11.2309 -11.2309 -9.9877 -9.9877 -9.9832 -9.9832 -9.7253 -9.7253 -9.7246 -9.7246 -9.7198 -9.7198 -9.7113 -9.7113 -7.7827 -7.7827 -2.6052 -2.6052 -2.0288 -2.0288 -1.8459 -1.8459 -0.2208 -0.2208 -0.1408 -0.1408 -0.0769 -0.0769 0.1732 0.1732 0.2899 0.2899 0.3033 0.3033 0.3261 0.3261 0.3447 0.3447 1.1512 1.1512 1.2088 1.2088 1.2243 1.2243 1.2379 1.2379 1.3059 1.3059 1.3105 1.3105 2.2503 2.2503 4.8710 4.8710 5.9468 5.9468 6.2934 6.2934 8.4995 8.4995 8.6153 8.6153 9.6706 9.6707 9.6781 9.6781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.5000-0.0707 ( 9271 PWs) bands (ev): -26.3446 -26.3446 -26.3441 -26.3441 -12.6855 -12.6855 -11.6541 -11.6541 -11.5063 -11.5063 -11.4405 -11.4405 -11.2398 -11.2398 -11.2058 -11.2058 -9.9886 -9.9886 -9.9827 -9.9827 -9.7281 -9.7281 -9.7220 -9.7220 -9.7188 -9.7188 -9.7127 -9.7127 -7.7821 -7.7821 -2.4926 -2.4926 -2.1321 -2.1321 -1.9048 -1.9048 -0.2632 -0.2632 -0.1431 -0.1431 -0.0762 -0.0762 0.0794 0.0794 0.1873 0.1873 0.4363 0.4363 0.5873 0.5873 0.6906 0.6906 0.8998 0.8998 0.9714 0.9714 1.1755 1.1755 1.2084 1.2084 1.2875 1.2875 1.3718 1.3718 2.2664 2.2664 5.1316 5.1316 5.8205 5.8205 6.2080 6.2080 8.2599 8.2599 9.0341 9.0341 9.5697 9.5697 9.6155 9.6155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.5000 0.2121 ( 9264 PWs) bands (ev): -26.3445 -26.3445 -26.3442 -26.3442 -12.6840 -12.6840 -11.6871 -11.6871 -11.4629 -11.4629 -11.4363 -11.4363 -11.2408 -11.2408 -11.2208 -11.2208 -9.9881 -9.9881 -9.9830 -9.9830 -9.7268 -9.7268 -9.7233 -9.7233 -9.7194 -9.7194 -9.7118 -9.7118 -7.7824 -7.7824 -2.5692 -2.5692 -2.0564 -2.0564 -1.8739 -1.8739 -0.2359 -0.2359 -0.1425 -0.1425 -0.0795 -0.0795 0.1599 0.1599 0.1814 0.1814 0.3610 0.3610 0.4019 0.4019 0.5026 0.5026 1.0805 1.0805 1.1292 1.1292 1.1919 1.1919 1.2382 1.2382 1.2963 1.2963 1.3430 1.3430 2.2566 2.2566 4.9593 4.9593 5.9130 5.9130 6.2580 6.2580 8.3585 8.3585 8.8139 8.8139 9.6235 9.6235 9.6280 9.6280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.0000 0.1768 ( 9273 PWs) bands (ev): -26.3449 -26.3449 -26.3439 -26.3439 -12.7289 -12.7289 -11.6045 -11.6045 -11.4868 -11.4868 -11.4641 -11.4641 -11.1912 -11.1912 -11.1779 -11.1779 -9.9975 -9.9975 -9.9885 -9.9885 -9.7361 -9.7361 -9.7289 -9.7289 -9.7240 -9.7240 -9.7214 -9.7214 -7.8801 -7.8801 -2.5059 -2.5059 -2.1723 -2.1723 -2.0418 -2.0418 -0.3277 -0.3277 -0.2601 -0.2601 -0.2156 -0.2156 0.4098 0.4098 0.4271 0.4271 0.5426 0.5426 0.7135 0.7135 0.7409 0.7409 1.0152 1.0152 1.0716 1.0716 1.1425 1.1425 1.4083 1.4083 1.4748 1.4748 1.5130 1.5130 1.8816 1.8816 5.0215 5.0215 5.7025 5.7025 5.9546 5.9546 7.5188 7.5188 8.6664 8.6664 9.1255 9.1255 9.1283 9.1284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.0000 0.4596 ( 9263 PWs) bands (ev): -26.3446 -26.3446 -26.3441 -26.3441 -12.6822 -12.6822 -11.6469 -11.6469 -11.4976 -11.4976 -11.4563 -11.4563 -11.2743 -11.2743 -11.1825 -11.1825 -9.9872 -9.9872 -9.9826 -9.9826 -9.7255 -9.7255 -9.7230 -9.7230 -9.7187 -9.7187 -9.7115 -9.7115 -7.7726 -7.7726 -2.4818 -2.4818 -2.1018 -2.1018 -1.9274 -1.9274 -0.3591 -0.3591 -0.1217 -0.1217 0.0120 0.0120 0.0526 0.0526 0.2727 0.2727 0.4200 0.4200 0.4706 0.4706 0.7013 0.7013 0.9760 0.9760 1.0389 1.0389 1.0884 1.0884 1.1051 1.1051 1.1689 1.1689 1.4705 1.4705 2.3037 2.3037 5.1478 5.1478 5.8829 5.8829 6.1779 6.1779 8.3259 8.3259 9.0779 9.0779 9.4797 9.4798 9.7359 9.7360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.0000 0.7425 ( 9249 PWs) bands (ev): -26.3444 -26.3444 -26.3442 -26.3442 -12.6605 -12.6605 -11.6253 -11.6253 -11.5173 -11.5173 -11.4978 -11.4978 -11.2975 -11.2975 -11.1802 -11.1802 -9.9844 -9.9844 -9.9784 -9.9784 -9.7228 -9.7228 -9.7195 -9.7195 -9.7154 -9.7154 -9.7071 -9.7071 -7.7224 -7.7224 -2.3924 -2.3924 -2.0798 -2.0798 -1.9561 -1.9561 -0.3866 -0.3866 -0.1971 -0.1971 -0.0370 -0.0370 0.1960 0.1960 0.2538 0.2538 0.5116 0.5116 0.6165 0.6165 0.6652 0.6652 0.7681 0.7681 0.8360 0.8360 0.8738 0.8738 1.0508 1.0508 1.0831 1.0831 1.4650 1.4650 2.4835 2.4835 5.3313 5.3313 5.9654 5.9654 6.1656 6.1656 9.0372 9.0372 9.2795 9.2795 9.4387 9.4387 10.2013 10.2036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.0000-0.3889 ( 9263 PWs) bands (ev): -26.3447 -26.3447 -26.3440 -26.3440 -12.6942 -12.6942 -11.6450 -11.6450 -11.4938 -11.4938 -11.4468 -11.4468 -11.2544 -11.2544 -11.1837 -11.1837 -9.9895 -9.9895 -9.9843 -9.9843 -9.7285 -9.7285 -9.7233 -9.7233 -9.7207 -9.7207 -9.7142 -9.7142 -7.8003 -7.8003 -2.5064 -2.5064 -2.1173 -2.1173 -1.9387 -1.9387 -0.3450 -0.3450 -0.1258 -0.1258 -0.0521 -0.0521 0.0930 0.0930 0.3052 0.3052 0.4444 0.4444 0.4915 0.4915 0.6995 0.6995 1.0180 1.0180 1.0524 1.0524 1.1108 1.1108 1.2091 1.2091 1.2636 1.2636 1.4745 1.4745 2.1990 2.1990 5.0809 5.0809 5.8406 5.8406 6.1481 6.1481 8.0798 8.0798 8.9646 8.9646 9.3946 9.3946 9.5449 9.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.0000-0.1061 ( 9284 PWs) bands (ev): -26.3449 -26.3449 -26.3438 -26.3438 -12.7362 -12.7362 -11.5854 -11.5854 -11.4928 -11.4928 -11.4717 -11.4717 -11.1901 -11.1901 -11.1633 -11.1633 -9.9992 -9.9992 -9.9894 -9.9894 -9.7374 -9.7374 -9.7312 -9.7312 -9.7247 -9.7247 -9.7224 -9.7224 -7.8970 -7.8970 -2.4887 -2.4887 -2.1916 -2.1916 -2.0736 -2.0736 -0.3427 -0.3427 -0.2817 -0.2817 -0.2364 -0.2364 0.4118 0.4118 0.5173 0.5173 0.6086 0.6086 0.7579 0.7579 0.8047 0.8047 0.9898 0.9898 1.0462 1.0462 1.1278 1.1278 1.4286 1.4286 1.4944 1.4944 1.5428 1.5428 1.8165 1.8165 5.0440 5.0440 5.6615 5.6615 5.8933 5.8933 7.4156 7.4156 8.6078 8.6078 9.0582 9.0582 9.0747 9.0747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500 0.2500 0.3536 ( 9275 PWs) bands (ev): -26.3446 -26.3446 -26.3441 -26.3441 -12.6857 -12.6857 -11.6465 -11.6465 -11.5158 -11.5158 -11.4408 -11.4408 -11.2397 -11.2397 -11.2034 -11.2034 -9.9887 -9.9887 -9.9826 -9.9826 -9.7282 -9.7282 -9.7218 -9.7218 -9.7187 -9.7187 -9.7128 -9.7128 -7.7820 -7.7820 -2.4752 -2.4752 -2.1507 -2.1507 -1.9085 -1.9085 -0.2679 -0.2679 -0.1430 -0.1430 -0.0747 -0.0747 0.0674 0.0674 0.1889 0.1889 0.4505 0.4505 0.6470 0.6470 0.7380 0.7380 0.8392 0.8392 0.9282 0.9282 1.1701 1.1701 1.2042 1.2042 1.2867 1.2867 1.3755 1.3755 2.2680 2.2680 5.1676 5.1676 5.7968 5.7968 6.2007 6.2007 8.2472 8.2472 9.0740 9.0740 9.5592 9.5592 9.6192 9.6192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500 0.2500 0.6364 ( 9261 PWs) bands (ev): -26.3443 -26.3443 -26.3443 -26.3443 -12.6587 -12.6587 -11.6257 -11.6257 -11.5230 -11.5230 -11.5066 -11.5066 -11.2601 -11.2601 -11.2068 -11.2068 -9.9844 -9.9844 -9.9781 -9.9781 -9.7211 -9.7211 -9.7198 -9.7198 -9.7172 -9.7172 -9.7060 -9.7060 -7.7189 -7.7189 -2.3741 -2.3741 -2.0828 -2.0828 -1.9782 -1.9782 -0.2605 -0.2605 -0.2469 -0.2469 -0.0903 -0.0903 0.1237 0.1237 0.3375 0.3375 0.5149 0.5149 0.5708 0.5708 0.7112 0.7112 0.7710 0.7710 0.7784 0.7784 0.8957 0.8957 0.9471 0.9471 1.2982 1.2982 1.3099 1.3099 2.4989 2.4989 5.3714 5.3714 5.9851 5.9851 6.1234 6.1234 9.1812 9.1812 9.2950 9.2950 9.6218 9.6218 9.8078 9.8079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500 0.2500 0.9192 ( 9264 PWs) bands (ev): -26.3444 -26.3444 -26.3442 -26.3442 -12.6687 -12.6687 -11.6480 -11.6480 -11.5188 -11.5188 -11.4653 -11.4653 -11.2470 -11.2470 -11.2144 -11.2144 -9.9860 -9.9860 -9.9799 -9.9799 -9.7245 -9.7245 -9.7205 -9.7205 -9.7172 -9.7172 -9.7086 -9.7086 -7.7431 -7.7431 -2.4355 -2.4355 -2.1144 -2.1144 -1.9177 -1.9177 -0.2511 -0.2511 -0.2027 -0.2027 -0.0076 -0.0076 0.0887 0.0887 0.1180 0.1180 0.5353 0.5353 0.5895 0.5895 0.6702 0.6702 0.7871 0.7871 0.9035 0.9035 0.9884 0.9884 1.1052 1.1052 1.2981 1.2981 1.3205 1.3205 2.4113 2.4113 5.2624 5.2624 5.8872 5.8872 6.2063 6.2063 8.7055 8.7055 9.2058 9.2058 9.6559 9.6560 9.7906 9.7908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500 0.2500-0.2121 ( 9272 PWs) bands (ev): -26.3447 -26.3447 -26.3440 -26.3440 -12.7034 -12.7034 -11.6150 -11.6150 -11.5131 -11.5131 -11.4537 -11.4537 -11.2531 -11.2531 -11.1637 -11.1637 -9.9914 -9.9914 -9.9854 -9.9854 -9.7305 -9.7305 -9.7239 -9.7239 -9.7220 -9.7220 -9.7161 -9.7161 -7.8205 -7.8205 -2.4640 -2.4640 -2.1749 -2.1749 -1.9752 -1.9752 -0.3545 -0.3545 -0.1480 -0.1480 -0.1000 -0.1000 0.1016 0.1016 0.3436 0.3436 0.5252 0.5252 0.6912 0.6912 0.7696 0.7696 0.9176 0.9176 0.9591 0.9591 1.1265 1.1265 1.2421 1.2421 1.3006 1.3006 1.5066 1.5066 2.1282 2.1282 5.1543 5.1543 5.7375 5.7375 6.0943 6.0943 7.8993 7.8993 8.9450 8.9450 9.3141 9.3141 9.4336 9.4336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500 0.2500 0.0707 ( 9264 PWs) bands (ev): -26.3448 -26.3448 -26.3439 -26.3439 -12.7147 -12.7147 -11.5658 -11.5658 -11.5122 -11.5122 -11.4928 -11.4928 -11.2619 -11.2619 -11.1362 -11.1362 -9.9929 -9.9929 -9.9873 -9.9873 -9.7303 -9.7303 -9.7263 -9.7263 -9.7253 -9.7253 -9.7174 -9.7174 -7.8440 -7.8440 -2.4288 -2.4288 -2.1593 -2.1593 -2.0797 -2.0797 -0.4234 -0.4234 -0.1496 -0.1496 -0.1096 -0.1096 0.1002 0.1002 0.5166 0.5166 0.6646 0.6646 0.7317 0.7317 0.7865 0.7865 0.8938 0.8938 0.9670 0.9670 1.0421 1.0421 1.2501 1.2501 1.2982 1.2982 1.6007 1.6007 2.0467 2.0467 5.1841 5.1841 5.7581 5.7581 5.9392 5.9392 7.7112 7.7112 8.8647 8.8647 9.1512 9.1512 9.3716 9.3716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.5000-0.1768 ( 9257 PWs) bands (ev): -26.3445 -26.3445 -26.3441 -26.3441 -12.6719 -12.6719 -11.6424 -11.6424 -11.5016 -11.5016 -11.4735 -11.4735 -11.2874 -11.2874 -11.1814 -11.1814 -9.9857 -9.9857 -9.9808 -9.9808 -9.7232 -9.7232 -9.7223 -9.7223 -9.7172 -9.7172 -9.7093 -9.7093 -7.7489 -7.7489 -2.4486 -2.4486 -2.0897 -2.0897 -1.9315 -1.9315 -0.3718 -0.3718 -0.1546 -0.1546 0.0170 0.0170 0.0862 0.0862 0.3103 0.3103 0.3590 0.3590 0.5094 0.5094 0.7062 0.7062 0.9157 0.9157 0.9850 0.9850 1.0075 1.0075 1.0626 1.0626 1.1094 1.1094 1.4677 1.4677 2.3903 2.3903 5.2234 5.2234 5.9195 5.9195 6.1854 6.1854 8.5840 8.5840 9.1792 9.1792 9.5236 9.5236 9.9313 9.9313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.5000 0.1061 ( 9270 PWs) bands (ev): -26.3446 -26.3446 -26.3441 -26.3441 -12.6728 -12.6728 -11.6244 -11.6244 -11.5099 -11.5099 -11.4799 -11.4799 -11.3019 -11.3019 -11.1696 -11.1696 -9.9854 -9.9854 -9.9810 -9.9810 -9.7229 -9.7229 -9.7224 -9.7224 -9.7170 -9.7170 -9.7097 -9.7097 -7.7487 -7.7487 -2.4201 -2.4201 -2.1057 -2.1057 -1.9482 -1.9482 -0.4084 -0.4084 -0.1800 -0.1800 0.0314 0.0314 0.1249 0.1249 0.2898 0.2898 0.4426 0.4426 0.5391 0.5391 0.7365 0.7365 0.8803 0.8803 0.9571 0.9571 0.9777 0.9777 1.0369 1.0369 1.0760 1.0760 1.5017 1.5017 2.3922 2.3922 5.2735 5.2735 5.9053 5.9053 6.1579 6.1579 8.5260 8.5260 9.2967 9.2968 9.4699 9.4699 9.9054 9.9054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.5000 0.3889 ( 9259 PWs) bands (ev): -26.3444 -26.3444 -26.3443 -26.3443 -12.6702 -12.6702 -11.6650 -11.6650 -11.4956 -11.4956 -11.4638 -11.4638 -11.2570 -11.2570 -11.2063 -11.2063 -9.9860 -9.9860 -9.9804 -9.9804 -9.7238 -9.7238 -9.7222 -9.7222 -9.7173 -9.7173 -9.7087 -9.7087 -7.7491 -7.7491 -2.4867 -2.4867 -2.0716 -2.0716 -1.9049 -1.9049 -0.2478 -0.2478 -0.1798 -0.1798 -0.0079 -0.0079 0.0382 0.0382 0.2201 0.2201 0.3608 0.3608 0.5292 0.5292 0.5867 0.5867 0.9357 0.9357 1.0126 1.0126 1.0610 1.0610 1.0901 1.0901 1.2638 1.2638 1.3548 1.3548 2.3863 2.3863 5.1487 5.1487 5.9328 5.9328 6.2335 6.2335 8.7656 8.7656 8.9200 8.9200 9.7135 9.7135 9.8393 9.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.5000-0.7425 ( 9259 PWs) bands (ev): -26.3446 -26.3446 -26.3441 -26.3441 -12.6723 -12.6723 -11.6066 -11.6066 -11.5193 -11.5193 -11.4907 -11.4907 -11.3172 -11.3172 -11.1532 -11.1532 -9.9851 -9.9851 -9.9810 -9.9810 -9.7231 -9.7231 -9.7220 -9.7220 -9.7167 -9.7167 -9.7096 -9.7096 -7.7486 -7.7486 -2.3961 -2.3961 -2.1154 -2.1154 -1.9654 -1.9654 -0.4168 -0.4168 -0.2042 -0.2042 0.0358 0.0358 0.1368 0.1368 0.2726 0.2726 0.5293 0.5293 0.5780 0.5780 0.6732 0.6732 0.8906 0.8906 0.9355 0.9355 0.9633 0.9633 1.0211 1.0211 1.0662 1.0662 1.5264 1.5264 2.3900 2.3900 5.2981 5.2981 5.8833 5.8833 6.1618 6.1618 8.4960 8.4960 9.3701 9.3701 9.4430 9.4430 9.8883 9.8883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.5000-0.4596 ( 9262 PWs) bands (ev): -26.3445 -26.3445 -26.3442 -26.3442 -12.6705 -12.6705 -11.6567 -11.6567 -11.4958 -11.4958 -11.4701 -11.4701 -11.2768 -11.2768 -11.1882 -11.1882 -9.9858 -9.9858 -9.9805 -9.9805 -9.7235 -9.7235 -9.7223 -9.7223 -9.7172 -9.7172 -9.7089 -9.7089 -7.7490 -7.7490 -2.4722 -2.4722 -2.0760 -2.0760 -1.9177 -1.9177 -0.3094 -0.3094 -0.1459 -0.1459 -0.0163 -0.0163 0.0564 0.0564 0.2665 0.2665 0.3481 0.3481 0.5071 0.5071 0.6493 0.6493 0.9304 0.9304 1.0046 1.0046 1.0359 1.0359 1.0880 1.0880 1.1773 1.1773 1.4239 1.4239 2.3868 2.3868 5.1737 5.1737 5.9255 5.9255 6.2212 6.2212 8.6669 8.6669 9.0460 9.0460 9.6057 9.6057 9.9365 9.9366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.2500 0.0000 ( 9229 PWs) bands (ev): -26.3448 -26.3448 -26.3438 -26.3438 -12.7169 -12.7169 -11.5434 -11.5434 -11.5193 -11.5193 -11.5070 -11.5070 -11.2513 -11.2513 -11.1428 -11.1428 -9.9932 -9.9932 -9.9876 -9.9876 -9.7302 -9.7302 -9.7269 -9.7269 -9.7253 -9.7253 -9.7179 -9.7179 -7.8471 -7.8471 -2.4239 -2.4239 -2.1453 -2.1453 -2.1072 -2.1072 -0.4431 -0.4431 -0.1447 -0.1447 -0.1049 -0.1049 0.1126 0.1126 0.5506 0.5506 0.6772 0.6772 0.7641 0.7641 0.8046 0.8046 0.8437 0.8437 0.9589 0.9589 1.0297 1.0297 1.2514 1.2514 1.3001 1.3001 1.6049 1.6049 2.0387 2.0387 5.1960 5.1960 5.8055 5.8055 5.8648 5.8648 7.6866 7.6866 8.8544 8.8544 9.1285 9.1285 9.3673 9.3674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.2500 0.2828 ( 9271 PWs) bands (ev): -26.3447 -26.3447 -26.3440 -26.3440 -12.6953 -12.6953 -11.6212 -11.6212 -11.5418 -11.5418 -11.4279 -11.4279 -11.2358 -11.2358 -11.1942 -11.1942 -9.9902 -9.9902 -9.9841 -9.9841 -9.7297 -9.7297 -9.7227 -9.7227 -9.7201 -9.7201 -9.7149 -9.7149 -7.8022 -7.8022 -2.4710 -2.4710 -2.1800 -2.1800 -1.9247 -1.9247 -0.3144 -0.3144 -0.1409 -0.1409 -0.0893 -0.0893 0.0991 0.0991 0.2664 0.2664 0.4586 0.4586 0.6610 0.6610 0.7684 0.7684 0.8755 0.8755 0.9344 0.9344 1.1863 1.1863 1.2225 1.2225 1.2996 1.2996 1.4319 1.4319 2.1940 2.1940 5.1391 5.1391 5.7885 5.7885 6.1401 6.1401 8.0555 8.0555 9.0059 9.0059 9.4433 9.4434 9.5025 9.5025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.2500 0.5657 ( 9258 PWs) bands (ev): -26.3444 -26.3444 -26.3443 -26.3443 -12.6620 -12.6620 -11.6235 -11.6235 -11.5472 -11.5472 -11.4813 -11.4813 -11.2559 -11.2559 -11.2037 -11.2037 -9.9849 -9.9849 -9.9787 -9.9787 -9.7226 -9.7226 -9.7200 -9.7200 -9.7170 -9.7170 -9.7068 -9.7068 -7.7283 -7.7283 -2.3972 -2.3972 -2.1063 -2.1063 -1.9447 -1.9447 -0.2549 -0.2549 -0.2222 -0.2222 -0.0593 -0.0593 0.1145 0.1145 0.2043 0.2043 0.5249 0.5249 0.6201 0.6201 0.6454 0.6454 0.7852 0.7852 0.8655 0.8655 0.8951 0.8951 1.0380 1.0380 1.3030 1.3030 1.3151 1.3151 2.4629 2.4629 5.3094 5.3094 5.9476 5.9476 6.1734 6.1734 8.9513 8.9513 9.2568 9.2568 9.6531 9.6531 9.8287 9.8287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.0000-0.3536 ( 9264 PWs) bands (ev): -26.3443 -26.3443 -26.3443 -26.3443 -12.6832 -12.6832 -11.7026 -11.7026 -11.4490 -11.4490 -11.4236 -11.4236 -11.2427 -11.2427 -11.2309 -11.2309 -9.9877 -9.9877 -9.9832 -9.9832 -9.7253 -9.7253 -9.7246 -9.7246 -9.7198 -9.7198 -9.7113 -9.7113 -7.7827 -7.7827 -2.6052 -2.6052 -2.0288 -2.0288 -1.8459 -1.8459 -0.2208 -0.2208 -0.1408 -0.1408 -0.0769 -0.0769 0.1732 0.1732 0.2899 0.2899 0.3033 0.3033 0.3261 0.3261 0.3447 0.3447 1.1512 1.1512 1.2088 1.2088 1.2243 1.2243 1.2379 1.2379 1.3059 1.3059 1.3105 1.3105 2.2503 2.2503 4.8710 4.8710 5.9468 5.9468 6.2934 6.2934 8.4995 8.4995 8.6153 8.6153 9.6706 9.6707 9.6781 9.6781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.0000-0.0707 ( 9271 PWs) bands (ev): -26.3446 -26.3446 -26.3441 -26.3441 -12.6855 -12.6855 -11.6541 -11.6541 -11.5063 -11.5063 -11.4405 -11.4405 -11.2398 -11.2398 -11.2058 -11.2058 -9.9886 -9.9886 -9.9827 -9.9827 -9.7281 -9.7281 -9.7220 -9.7220 -9.7188 -9.7188 -9.7127 -9.7127 -7.7821 -7.7821 -2.4926 -2.4926 -2.1321 -2.1321 -1.9048 -1.9048 -0.2632 -0.2632 -0.1431 -0.1431 -0.0762 -0.0762 0.0794 0.0794 0.1873 0.1873 0.4363 0.4363 0.5873 0.5873 0.6906 0.6906 0.8998 0.8998 0.9714 0.9714 1.1755 1.1755 1.2084 1.2084 1.2875 1.2875 1.3718 1.3718 2.2664 2.2664 5.1316 5.1316 5.8205 5.8205 6.2080 6.2080 8.2599 8.2599 9.0341 9.0341 9.5697 9.5697 9.6155 9.6156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.0000 0.2121 ( 9264 PWs) bands (ev): -26.3445 -26.3445 -26.3442 -26.3442 -12.6840 -12.6840 -11.6871 -11.6871 -11.4629 -11.4629 -11.4363 -11.4363 -11.2408 -11.2408 -11.2208 -11.2208 -9.9881 -9.9881 -9.9830 -9.9830 -9.7268 -9.7268 -9.7233 -9.7233 -9.7194 -9.7194 -9.7118 -9.7118 -7.7824 -7.7824 -2.5692 -2.5692 -2.0564 -2.0564 -1.8739 -1.8739 -0.2359 -0.2359 -0.1425 -0.1425 -0.0795 -0.0795 0.1599 0.1599 0.1814 0.1814 0.3610 0.3610 0.4019 0.4019 0.5026 0.5026 1.0805 1.0805 1.1292 1.1292 1.1919 1.1919 1.2382 1.2382 1.2963 1.2963 1.3430 1.3430 2.2566 2.2566 4.9593 4.9593 5.9130 5.9130 6.2580 6.2580 8.3585 8.3585 8.8139 8.8139 9.6235 9.6235 9.6280 9.6281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.2500-0.1768 ( 9257 PWs) bands (ev): -26.3445 -26.3445 -26.3441 -26.3441 -12.6719 -12.6719 -11.6424 -11.6424 -11.5016 -11.5016 -11.4735 -11.4735 -11.2874 -11.2874 -11.1814 -11.1814 -9.9857 -9.9857 -9.9808 -9.9808 -9.7232 -9.7232 -9.7223 -9.7223 -9.7172 -9.7172 -9.7093 -9.7093 -7.7489 -7.7489 -2.4486 -2.4486 -2.0897 -2.0897 -1.9315 -1.9315 -0.3718 -0.3718 -0.1546 -0.1546 0.0170 0.0170 0.0862 0.0862 0.3103 0.3103 0.3590 0.3590 0.5094 0.5094 0.7062 0.7062 0.9157 0.9157 0.9850 0.9850 1.0075 1.0075 1.0626 1.0626 1.1094 1.1094 1.4677 1.4677 2.3903 2.3903 5.2234 5.2234 5.9195 5.9195 6.1854 6.1854 8.5840 8.5840 9.1792 9.1792 9.5236 9.5236 9.9313 9.9313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.2500 0.1061 ( 9270 PWs) bands (ev): -26.3446 -26.3446 -26.3441 -26.3441 -12.6728 -12.6728 -11.6244 -11.6244 -11.5099 -11.5099 -11.4799 -11.4799 -11.3019 -11.3019 -11.1696 -11.1696 -9.9854 -9.9854 -9.9810 -9.9810 -9.7229 -9.7229 -9.7224 -9.7224 -9.7170 -9.7170 -9.7097 -9.7097 -7.7487 -7.7487 -2.4201 -2.4201 -2.1057 -2.1057 -1.9482 -1.9482 -0.4084 -0.4084 -0.1800 -0.1800 0.0314 0.0314 0.1249 0.1249 0.2898 0.2898 0.4426 0.4426 0.5391 0.5391 0.7365 0.7365 0.8803 0.8803 0.9571 0.9571 0.9777 0.9777 1.0369 1.0369 1.0760 1.0760 1.5017 1.5017 2.3922 2.3922 5.2735 5.2735 5.9053 5.9053 6.1579 6.1579 8.5260 8.5260 9.2967 9.2967 9.4699 9.4699 9.9054 9.9054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.2500 0.3889 ( 9259 PWs) bands (ev): -26.3444 -26.3444 -26.3443 -26.3443 -12.6702 -12.6702 -11.6650 -11.6650 -11.4956 -11.4956 -11.4638 -11.4638 -11.2570 -11.2570 -11.2063 -11.2063 -9.9860 -9.9860 -9.9804 -9.9804 -9.7238 -9.7238 -9.7222 -9.7222 -9.7173 -9.7173 -9.7087 -9.7087 -7.7491 -7.7491 -2.4867 -2.4867 -2.0716 -2.0716 -1.9049 -1.9049 -0.2478 -0.2478 -0.1798 -0.1798 -0.0079 -0.0079 0.0382 0.0382 0.2201 0.2201 0.3608 0.3608 0.5292 0.5292 0.5867 0.5867 0.9357 0.9357 1.0126 1.0126 1.0610 1.0610 1.0901 1.0901 1.2638 1.2638 1.3548 1.3548 2.3863 2.3863 5.1487 5.1487 5.9328 5.9328 6.2335 6.2335 8.7656 8.7656 8.9200 8.9200 9.7135 9.7135 9.8393 9.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.2500-0.7425 ( 9259 PWs) bands (ev): -26.3446 -26.3446 -26.3441 -26.3441 -12.6723 -12.6723 -11.6066 -11.6066 -11.5193 -11.5193 -11.4907 -11.4907 -11.3172 -11.3172 -11.1532 -11.1532 -9.9851 -9.9851 -9.9810 -9.9810 -9.7231 -9.7231 -9.7220 -9.7220 -9.7167 -9.7167 -9.7096 -9.7096 -7.7486 -7.7486 -2.3961 -2.3961 -2.1154 -2.1154 -1.9654 -1.9654 -0.4168 -0.4168 -0.2042 -0.2042 0.0358 0.0358 0.1368 0.1368 0.2726 0.2726 0.5293 0.5293 0.5780 0.5780 0.6732 0.6732 0.8906 0.8906 0.9355 0.9355 0.9633 0.9633 1.0211 1.0211 1.0662 1.0662 1.5264 1.5264 2.3900 2.3900 5.2981 5.2981 5.8833 5.8833 6.1618 6.1618 8.4960 8.4960 9.3701 9.3701 9.4430 9.4430 9.8882 9.8883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.2500-0.4596 ( 9262 PWs) bands (ev): -26.3445 -26.3445 -26.3442 -26.3442 -12.6705 -12.6705 -11.6567 -11.6567 -11.4958 -11.4958 -11.4701 -11.4701 -11.2768 -11.2768 -11.1882 -11.1882 -9.9858 -9.9858 -9.9805 -9.9805 -9.7235 -9.7235 -9.7223 -9.7223 -9.7172 -9.7172 -9.7089 -9.7089 -7.7490 -7.7490 -2.4722 -2.4722 -2.0760 -2.0760 -1.9177 -1.9177 -0.3094 -0.3094 -0.1459 -0.1459 -0.0163 -0.0163 0.0564 0.0564 0.2665 0.2665 0.3481 0.3481 0.5071 0.5071 0.6493 0.6493 0.9304 0.9304 1.0046 1.0046 1.0359 1.0359 1.0880 1.0880 1.1773 1.1773 1.4239 1.4239 2.3868 2.3868 5.1737 5.1737 5.9255 5.9255 6.2212 6.2212 8.6669 8.6669 9.0460 9.0460 9.6057 9.6057 9.9365 9.9366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.5000-0.7071 ( 9272 PWs) bands (ev): -26.3446 -26.3446 -26.3441 -26.3441 -12.6604 -12.6604 -11.5562 -11.5562 -11.5262 -11.5262 -11.5108 -11.5108 -11.3925 -11.3925 -11.1395 -11.1395 -9.9828 -9.9828 -9.9784 -9.9784 -9.7235 -9.7235 -9.7172 -9.7172 -9.7110 -9.7110 -9.7102 -9.7102 -7.7152 -7.7152 -2.3505 -2.3505 -2.0809 -2.0809 -1.9563 -1.9563 -0.5156 -0.5156 -0.4090 -0.4090 0.2135 0.2135 0.3890 0.3890 0.4255 0.4255 0.4957 0.4957 0.5570 0.5570 0.6693 0.6693 0.7212 0.7212 0.7264 0.7264 0.7746 0.7746 0.9458 0.9458 1.0096 1.0096 1.5954 1.5954 2.5059 2.5059 5.3814 5.3814 5.9868 5.9868 6.1440 6.1440 8.9118 8.9118 9.1569 9.1569 9.7832 9.7833 10.3949 10.3950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.5000-0.4243 ( 9286 PWs) bands (ev): -26.3444 -26.3444 -26.3443 -26.3443 -12.6572 -12.6572 -11.5951 -11.5951 -11.5501 -11.5501 -11.5166 -11.5166 -11.2745 -11.2745 -11.1903 -11.1903 -9.9840 -9.9840 -9.9779 -9.9779 -9.7209 -9.7209 -9.7195 -9.7195 -9.7169 -9.7169 -9.7056 -9.7056 -7.7155 -7.7155 -2.3569 -2.3569 -2.0765 -2.0765 -1.9953 -1.9953 -0.3460 -0.3460 -0.1725 -0.1725 -0.1295 -0.1295 0.1849 0.1849 0.4007 0.4007 0.4881 0.4881 0.5197 0.5197 0.7179 0.7179 0.7414 0.7414 0.8363 0.8363 0.8607 0.8607 0.9253 0.9253 1.1961 1.1961 1.4019 1.4019 2.5085 2.5085 5.3806 5.3806 6.0003 6.0003 6.1174 6.1174 9.1718 9.1718 9.4551 9.4551 9.4801 9.4801 9.9007 9.9007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.5000-0.1414 ( 9238 PWs) bands (ev): -26.3445 -26.3445 -26.3441 -26.3441 -12.6579 -12.6579 -11.5633 -11.5633 -11.5426 -11.5426 -11.5218 -11.5218 -11.3564 -11.3564 -11.1434 -11.1434 -9.9832 -9.9832 -9.9780 -9.9780 -9.7230 -9.7230 -9.7177 -9.7177 -9.7139 -9.7139 -9.7072 -9.7072 -7.7153 -7.7153 -2.3488 -2.3488 -2.0692 -2.0692 -1.9862 -1.9862 -0.4614 -0.4614 -0.3430 -0.3430 0.0701 0.0701 0.3794 0.3794 0.4063 0.4063 0.4715 0.4715 0.5160 0.5160 0.6467 0.6467 0.7335 0.7335 0.7699 0.7699 0.9245 0.9245 0.9489 0.9489 0.9978 0.9978 1.5533 1.5533 2.5036 2.5036 5.3732 5.3732 5.9642 5.9642 6.1712 6.1712 8.9757 8.9757 9.2488 9.2488 9.7027 9.7027 10.2904 10.2905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 3.5232 ev ! total energy = -354.53798707 Ry Harris-Foulkes estimate = -354.53798707 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -75.88230133 Ry hartree contribution = 62.66393835 Ry xc contribution = -104.17208748 Ry ewald contribution = -237.14753661 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2TeCl6.save init_run : 4.44s CPU 4.61s WALL ( 1 calls) electrons : 159.44s CPU 161.08s WALL ( 1 calls) Called by init_run: wfcinit : 3.98s CPU 4.03s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 137.50s CPU 138.85s WALL ( 10 calls) sum_band : 20.48s CPU 20.73s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 1.45s CPU 1.46s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.34s WALL ( 840 calls) cegterg : 133.01s CPU 134.14s WALL ( 400 calls) Called by sum_band: sum_band:bec : 4.08s CPU 4.03s WALL ( 400 calls) addusdens : 0.80s CPU 0.80s WALL ( 10 calls) Called by *egterg: h_psi : 81.82s CPU 83.02s WALL ( 2165 calls) s_psi : 5.56s CPU 5.52s WALL ( 2165 calls) g_psi : 0.11s CPU 0.08s WALL ( 1725 calls) cdiaghg : 38.97s CPU 39.04s WALL ( 2085 calls) cegterg:over : 4.19s CPU 4.10s WALL ( 1725 calls) cegterg:upda : 2.63s CPU 2.62s WALL ( 1725 calls) cegterg:last : 0.91s CPU 0.89s WALL ( 400 calls) cdiaghg:chol : 1.59s CPU 1.58s WALL ( 2085 calls) cdiaghg:inve : 1.09s CPU 1.09s WALL ( 2085 calls) cdiaghg:para : 2.34s CPU 2.42s WALL ( 4170 calls) Called by h_psi: h_psi:vloc : 69.94s CPU 71.02s WALL ( 2165 calls) h_psi:vnl : 11.78s CPU 11.88s WALL ( 2165 calls) add_vuspsi : 6.34s CPU 6.36s WALL ( 2165 calls) General routines calbec : 7.41s CPU 7.50s WALL ( 2565 calls) fft : 0.13s CPU 0.14s WALL ( 304 calls) ffts : 0.03s CPU 0.03s WALL ( 80 calls) fftw : 80.66s CPU 81.81s WALL ( 405096 calls) interpolate : 0.05s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 56.15s CPU 56.57s WALL ( 405480 calls) PWSCF : 2m54.22s CPU 3m11.60s WALL This run was terminated on: 9:32:15 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=